Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385775/Gau-54944.inp" -scrdir="/scratch/webmo-1704971/385775/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 54945. 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 13-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C4H8O4 acetic acid dimer C2h ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 4 D2 0 H 3 B5 2 A4 4 D3 0 O 2 B6 3 A5 4 D4 0 O 2 B7 3 A6 4 D5 0 H 8 B8 2 A7 3 D6 0 C 1 B9 3 A8 2 D7 0 H 10 B10 1 A9 3 D8 0 H 10 B11 1 A10 11 D9 0 H 10 B12 1 A11 11 D10 0 O 1 B13 10 A12 11 D11 0 O 1 B14 10 A13 11 D12 0 H 15 B15 1 A14 10 D13 0 Variables: B1 3.7 B2 1.50173 B3 1.08669 B4 1.09157 B5 1.09157 B6 1.22539 B7 1.31951 B8 1.00357 B9 1.50173 B10 1.08669 B11 1.09157 B12 1.09157 B13 1.22539 B14 1.31951 B15 1.00357 A1 179.00563 A2 110.02904 A3 109.57045 A4 109.57045 A5 122.82935 A6 113.41993 A7 110.55364 A8 179.28508 A9 110.02904 A10 109.57045 A11 109.57045 A12 122.82935 A13 113.41993 A14 110.55364 D1 180. D2 121.24009 D3 -121.24009 D4 0. D5 180. D6 180. D7 0. D8 180. D9 121.24009 D10 -121.24009 D11 0. D12 180. D13 180. Add virtual bond connecting atoms O14 and H9 Dist= 2.85D+00. Add virtual bond connecting atoms H16 and O7 Dist= 2.85D+00. The following ModRedundant input section has been read: B 1 2 S 100 0.0300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7 Scan ! ! R2 R(1,10) 1.5017 estimate D2E/DX2 ! ! R3 R(1,14) 1.2254 estimate D2E/DX2 ! ! R4 R(1,15) 1.3195 estimate D2E/DX2 ! ! R5 R(2,3) 1.5017 estimate D2E/DX2 ! ! R6 R(2,7) 1.2254 estimate D2E/DX2 ! ! R7 R(2,8) 1.3195 estimate D2E/DX2 ! ! R8 R(3,4) 1.0867 estimate D2E/DX2 ! ! R9 R(3,5) 1.0916 estimate D2E/DX2 ! ! R10 R(3,6) 1.0916 estimate D2E/DX2 ! ! R11 R(7,16) 1.5096 estimate D2E/DX2 ! ! R12 R(8,9) 1.0036 estimate D2E/DX2 ! ! R13 R(9,14) 1.5099 estimate D2E/DX2 ! ! R14 R(10,11) 1.0867 estimate D2E/DX2 ! ! R15 R(10,12) 1.0916 estimate D2E/DX2 ! ! R16 R(10,13) 1.0916 estimate D2E/DX2 ! ! R17 R(15,16) 1.0036 estimate D2E/DX2 ! ! A1 A(10,1,14) 122.8294 estimate D2E/DX2 ! ! A2 A(10,1,15) 113.4199 estimate D2E/DX2 ! ! A3 A(14,1,15) 123.7507 estimate D2E/DX2 ! ! A4 A(3,2,7) 122.8294 estimate D2E/DX2 ! ! A5 A(3,2,8) 113.4199 estimate D2E/DX2 ! ! A6 A(7,2,8) 123.7507 estimate D2E/DX2 ! ! A7 A(2,3,4) 110.029 estimate D2E/DX2 ! ! A8 A(2,3,5) 109.5704 estimate D2E/DX2 ! ! A9 A(2,3,6) 109.5704 estimate D2E/DX2 ! ! A10 A(4,3,5) 110.1443 estimate D2E/DX2 ! ! A11 A(4,3,6) 110.1443 estimate D2E/DX2 ! ! A12 A(5,3,6) 107.3381 estimate D2E/DX2 ! ! A13 A(2,7,16) 125.3549 estimate D2E/DX2 ! ! A14 A(2,8,9) 110.5536 estimate D2E/DX2 ! ! A15 A(1,10,11) 110.029 estimate D2E/DX2 ! ! A16 A(1,10,12) 109.5704 estimate D2E/DX2 ! ! A17 A(1,10,13) 109.5704 estimate D2E/DX2 ! ! A18 A(11,10,12) 110.1443 estimate D2E/DX2 ! ! A19 A(11,10,13) 110.1443 estimate D2E/DX2 ! ! A20 A(12,10,13) 107.3381 estimate D2E/DX2 ! ! A21 A(1,14,9) 125.3512 estimate D2E/DX2 ! ! A22 A(1,15,16) 110.5536 estimate D2E/DX2 ! ! A23 L(8,9,14,7,-1) 180.3368 estimate D2E/DX2 ! ! A24 L(7,16,15,9,-1) 180.3483 estimate D2E/DX2 ! ! A25 L(8,9,14,7,-2) 180.0 estimate D2E/DX2 ! ! A26 L(7,16,15,9,-2) 180.0 estimate D2E/DX2 ! ! D1 D(14,1,10,11) 0.0 estimate D2E/DX2 ! ! D2 D(14,1,10,12) 121.2401 estimate D2E/DX2 ! ! D3 D(14,1,10,13) -121.2401 estimate D2E/DX2 ! ! D4 D(15,1,10,11) 180.0 estimate D2E/DX2 ! ! D5 D(15,1,10,12) -58.7599 estimate D2E/DX2 ! ! D6 D(15,1,10,13) 58.7599 estimate D2E/DX2 ! ! D7 D(10,1,14,9) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,14,9) 0.0 estimate D2E/DX2 ! ! D9 D(10,1,15,16) 180.0 estimate D2E/DX2 ! ! D10 D(14,1,15,16) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,3,5) 121.2401 estimate D2E/DX2 ! ! D13 D(7,2,3,6) -121.2401 estimate D2E/DX2 ! ! D14 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D15 D(8,2,3,5) -58.7599 estimate D2E/DX2 ! ! D16 D(8,2,3,6) 58.7599 estimate D2E/DX2 ! ! D17 D(3,2,7,16) 180.0 estimate D2E/DX2 ! ! D18 D(8,2,7,16) 0.0 estimate D2E/DX2 ! ! D19 D(3,2,8,9) 180.0 estimate D2E/DX2 ! ! D20 D(7,2,8,9) 0.0 estimate D2E/DX2 ! ! D21 D(2,7,15,1) 0.0 estimate D2E/DX2 ! ! D22 D(2,8,14,1) 0.0 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 optimizations in scan= 101 Number of steps in this run= 75 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 3.700000 3 6 0 0.026061 0.000000 5.201505 4 1 0 -0.988294 0.000000 5.591355 5 1 0 0.565737 -0.879377 5.557831 6 1 0 0.565737 0.879377 5.557831 7 8 0 -1.041055 0.000000 3.053638 8 8 0 1.201518 0.000000 3.154605 9 1 0 1.133947 0.000000 2.153310 10 6 0 -0.026261 0.000000 -1.501501 11 1 0 0.988042 0.000000 -1.891486 12 1 0 -0.565984 -0.879377 -1.857756 13 1 0 -0.565984 0.879377 -1.857756 14 8 0 1.041141 0.000000 0.646223 15 8 0 -1.201446 0.000000 0.545554 16 1 0 -1.133741 0.000000 1.546840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.700000 0.000000 3 C 5.201570 1.501731 0.000000 4 H 5.678026 2.133998 1.086692 0.000000 5 H 5.655338 2.131877 1.091569 1.785901 0.000000 6 H 5.655338 2.131877 1.091569 1.785901 1.758754 7 O 3.226221 1.225389 2.398347 2.538265 3.102590 8 O 3.375675 1.319508 2.360402 3.276129 2.636857 9 H 2.433635 1.917833 3.243286 4.040304 3.561871 10 C 1.501731 5.201568 6.703210 7.157801 7.138483 11 H 2.133998 5.678111 7.157928 7.739433 7.512920 12 H 2.131877 5.655289 7.138416 7.512716 7.501448 13 H 2.131877 5.655289 7.138416 7.512716 7.704864 14 O 1.225389 3.226380 4.667009 5.345366 5.012305 15 O 1.319508 3.375500 4.815044 5.050301 5.386943 16 H 1.917833 2.433406 3.834281 4.047129 4.444050 6 7 8 9 10 6 H 0.000000 7 O 3.102590 0.000000 8 O 2.636857 2.244845 0.000000 9 H 3.561871 2.353981 1.003573 0.000000 10 C 7.138483 4.666809 4.815265 3.834544 0.000000 11 H 7.512920 5.345231 5.050605 4.047427 1.086692 12 H 7.704864 5.012064 5.387127 4.444291 1.091569 13 H 7.501448 5.012064 5.387127 4.444291 1.091569 14 O 5.012305 3.182953 2.513504 1.509942 2.398347 15 O 5.386943 2.513207 3.547024 2.835302 2.360402 16 H 4.444050 1.509646 2.835198 2.347385 3.243286 11 12 13 14 15 11 H 0.000000 12 H 1.785901 0.000000 13 H 1.785901 1.758754 0.000000 14 O 2.538265 3.102590 3.102590 0.000000 15 O 3.276129 2.636857 2.636857 2.244845 0.000000 16 H 4.040304 3.561871 3.561871 2.353981 1.003573 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group CS[SG(C4H4O4),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 5.6523628 0.9360984 0.8111327 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 387.3117136377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.17D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363043737 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.15939 -19.15935 -19.13316 -19.13314 -10.32377 Alpha occ. eigenvalues -- -10.32374 -10.18805 -10.18804 -1.12746 -1.11057 Alpha occ. eigenvalues -- -1.04113 -1.02213 -0.77456 -0.76358 -0.63514 Alpha occ. eigenvalues -- -0.61759 -0.54714 -0.50067 -0.49289 -0.48684 Alpha occ. eigenvalues -- -0.48624 -0.48051 -0.42580 -0.42380 -0.41724 Alpha occ. eigenvalues -- -0.40677 -0.40046 -0.37725 -0.34386 -0.32874 Alpha occ. eigenvalues -- -0.30808 -0.29942 Alpha virt. eigenvalues -- -0.02199 -0.00828 0.00005 0.00992 0.03764 Alpha virt. eigenvalues -- 0.04533 0.04675 0.05337 0.05401 0.05550 Alpha virt. eigenvalues -- 0.07410 0.08290 0.09173 0.12264 0.12314 Alpha virt. eigenvalues -- 0.12696 0.13378 0.13924 0.14080 0.15226 Alpha virt. eigenvalues -- 0.16329 0.19099 0.19517 0.19854 0.20782 Alpha virt. eigenvalues -- 0.21098 0.21454 0.23768 0.24091 0.24517 Alpha virt. eigenvalues -- 0.24608 0.25496 0.25805 0.26681 0.29530 Alpha virt. eigenvalues -- 0.30393 0.31387 0.31630 0.32362 0.32590 Alpha virt. eigenvalues -- 0.33550 0.34541 0.37191 0.38002 0.40659 Alpha virt. eigenvalues -- 0.41127 0.41634 0.44063 0.44994 0.47091 Alpha virt. eigenvalues -- 0.47365 0.49319 0.51879 0.53331 0.53341 Alpha virt. eigenvalues -- 0.53742 0.53974 0.55600 0.60144 0.60938 Alpha virt. eigenvalues -- 0.61371 0.63648 0.64345 0.64668 0.66440 Alpha virt. eigenvalues -- 0.68960 0.69184 0.70268 0.74177 0.76003 Alpha virt. eigenvalues -- 0.76412 0.78369 0.80114 0.80523 0.84467 Alpha virt. eigenvalues -- 0.87239 0.91906 0.93872 0.96021 0.97305 Alpha virt. eigenvalues -- 0.99354 0.99849 1.01494 1.04187 1.06269 Alpha virt. eigenvalues -- 1.06923 1.08833 1.09499 1.10347 1.11865 Alpha virt. eigenvalues -- 1.12139 1.14382 1.14896 1.16419 1.21707 Alpha virt. eigenvalues -- 1.23242 1.27273 1.27559 1.29983 1.30846 Alpha virt. eigenvalues -- 1.31919 1.33956 1.38523 1.40966 1.43344 Alpha virt. eigenvalues -- 1.43417 1.45140 1.45790 1.51685 1.57550 Alpha virt. eigenvalues -- 1.57779 1.59281 1.62054 1.63784 1.67014 Alpha virt. eigenvalues -- 1.67985 1.68143 1.72513 1.80802 1.81924 Alpha virt. eigenvalues -- 1.85917 1.89014 1.89102 1.92613 1.93233 Alpha virt. eigenvalues -- 1.93676 2.02466 2.02807 2.06060 2.16652 Alpha virt. eigenvalues -- 2.19176 2.19483 2.20772 2.22485 2.25624 Alpha virt. eigenvalues -- 2.27113 2.31252 2.32244 2.34632 2.35078 Alpha virt. eigenvalues -- 2.36041 2.37268 2.42117 2.43054 2.46755 Alpha virt. eigenvalues -- 2.46912 2.54305 2.55715 2.60580 2.63202 Alpha virt. eigenvalues -- 2.65614 2.65670 2.66730 2.71110 2.81096 Alpha virt. eigenvalues -- 2.81770 2.82004 2.84887 2.86394 2.88135 Alpha virt. eigenvalues -- 3.05082 3.06465 3.13724 3.15221 3.15265 Alpha virt. eigenvalues -- 3.27798 3.27858 3.28084 3.32869 3.33732 Alpha virt. eigenvalues -- 3.33841 3.35597 3.37056 3.42073 3.44509 Alpha virt. eigenvalues -- 3.44898 3.44920 3.47431 3.49797 3.54925 Alpha virt. eigenvalues -- 3.63117 3.67057 3.71108 3.72951 3.90035 Alpha virt. eigenvalues -- 3.90600 4.18806 4.18903 4.25480 4.26411 Alpha virt. eigenvalues -- 4.38728 4.38782 4.94852 4.97709 5.03736 Alpha virt. eigenvalues -- 5.05130 5.23785 5.25692 5.44671 5.51443 Alpha virt. eigenvalues -- 5.76031 5.97328 6.07023 6.23911 6.73651 Alpha virt. eigenvalues -- 6.76197 6.77996 6.87922 6.92176 6.96914 Alpha virt. eigenvalues -- 6.97370 6.99534 7.04444 7.05883 7.08951 Alpha virt. eigenvalues -- 7.10353 7.15760 7.21260 7.26134 7.28330 Alpha virt. eigenvalues -- 7.32153 7.38651 7.49462 7.58663 23.96927 Alpha virt. eigenvalues -- 23.97301 24.04722 24.06422 49.94355 49.96728 Alpha virt. eigenvalues -- 50.01781 50.02025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.921072 0.060722 -0.030102 -0.000235 0.000362 0.000362 2 C 0.060722 4.920986 -0.232259 -0.073788 -0.011508 -0.011508 3 C -0.030102 -0.232259 5.666659 0.450928 0.378753 0.378753 4 H -0.000235 -0.073788 0.450928 0.519826 -0.024738 -0.024738 5 H 0.000362 -0.011508 0.378753 -0.024738 0.532291 -0.023890 6 H 0.000362 -0.011508 0.378753 -0.024738 -0.023890 0.532291 7 O -0.025833 0.327154 0.072768 -0.000525 0.001109 0.001109 8 O -0.008854 0.385861 -0.111712 0.006015 0.000222 0.000222 9 H -0.011842 -0.020709 0.014407 0.000107 -0.000743 -0.000743 10 C -0.232349 -0.030105 -0.019622 0.000007 0.000029 0.000029 11 H -0.073805 -0.000236 0.000007 0.000000 -0.000000 -0.000000 12 H -0.011499 0.000362 0.000029 -0.000000 0.000000 0.000000 13 H -0.011499 0.000362 0.000029 -0.000000 0.000000 0.000000 14 O 0.327194 -0.025837 0.000857 0.000060 0.000040 0.000040 15 O 0.385802 -0.008867 -0.009004 0.000153 0.000063 0.000063 16 H -0.020695 -0.011827 0.009101 -0.000363 0.000013 0.000013 7 8 9 10 11 12 1 C -0.025833 -0.008854 -0.011842 -0.232349 -0.073805 -0.011499 2 C 0.327154 0.385861 -0.020709 -0.030105 -0.000236 0.000362 3 C 0.072768 -0.111712 0.014407 -0.019622 0.000007 0.000029 4 H -0.000525 0.006015 0.000107 0.000007 0.000000 -0.000000 5 H 0.001109 0.000222 -0.000743 0.000029 -0.000000 0.000000 6 H 0.001109 0.000222 -0.000743 0.000029 -0.000000 0.000000 7 O 8.267527 -0.097464 0.032893 0.000874 0.000060 0.000040 8 O -0.097464 8.193950 0.176575 -0.009009 0.000153 0.000063 9 H 0.032893 0.176575 0.233115 0.009102 -0.000363 0.000013 10 C 0.000874 -0.009009 0.009102 5.666743 0.450945 0.378745 11 H 0.000060 0.000153 -0.000363 0.450945 0.519834 -0.024739 12 H 0.000040 0.000063 0.000013 0.378745 -0.024739 0.532299 13 H 0.000040 0.000063 0.000013 0.378745 -0.024739 -0.023891 14 O -0.036902 0.028669 0.019497 0.072799 -0.000524 0.001108 15 O 0.028725 0.000164 -0.002390 -0.111675 0.006015 0.000222 16 H 0.019404 -0.002388 0.002448 0.014406 0.000107 -0.000743 13 14 15 16 1 C -0.011499 0.327194 0.385802 -0.020695 2 C 0.000362 -0.025837 -0.008867 -0.011827 3 C 0.000029 0.000857 -0.009004 0.009101 4 H -0.000000 0.000060 0.000153 -0.000363 5 H 0.000000 0.000040 0.000063 0.000013 6 H 0.000000 0.000040 0.000063 0.000013 7 O 0.000040 -0.036902 0.028725 0.019404 8 O 0.000063 0.028669 0.000164 -0.002388 9 H 0.000013 0.019497 -0.002390 0.002448 10 C 0.378745 0.072799 -0.111675 0.014406 11 H -0.024739 -0.000524 0.006015 0.000107 12 H -0.023891 0.001108 0.000222 -0.000743 13 H 0.532299 0.001108 0.000222 -0.000743 14 O 0.001108 8.267400 -0.097481 0.032912 15 O 0.000222 -0.097481 8.194133 0.176474 16 H -0.000743 0.032912 0.176474 0.233125 Mulliken charges: 1 1 C 0.731199 2 C 0.731195 3 C -0.569593 4 H 0.147293 5 H 0.147998 6 H 0.147998 7 O -0.590980 8 O -0.562531 9 H 0.548621 10 C -0.569663 11 H 0.147286 12 H 0.147991 13 H 0.147991 14 O -0.590941 15 O -0.562619 16 H 0.548757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.731199 2 C 0.731195 3 C -0.126305 7 O -0.590980 8 O -0.013911 10 C -0.126395 14 O -0.590941 15 O -0.013863 Electronic spatial extent (au): = 2163.8347 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0000 Z= 0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -55.3379 YY= -46.5470 ZZ= -33.1105 XY= 0.0000 XZ= 0.4002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3394 YY= -1.5486 ZZ= 11.8880 XY= 0.0000 XZ= 0.4002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.0000 ZZZ= -183.7668 XYY= 0.0004 XXY= 0.0000 XXZ= -102.3737 XZZ= 1.4779 YZZ= 0.0000 YYZ= -86.1115 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -254.3615 YYYY= -56.2305 ZZZZ= -2000.6073 XXXY= -0.0000 XXXZ= -24.5043 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -9.7458 ZZZY= -0.0000 XXYY= -50.4072 XXZZ= -491.6441 YYZZ= -406.3407 XXYZ= -0.0000 YYXZ= 0.0615 ZZXY= -0.0000 N-N= 3.873117136377D+02 E-N=-1.850948859843D+03 KE= 4.568325125661D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010919434 0.000000000 -0.001812870 2 6 0.010914267 0.000000000 0.001815921 3 6 -0.001516515 -0.000000000 -0.000081758 4 1 -0.000057266 0.000000000 0.000317347 5 1 0.000065939 0.000058654 -0.000165193 6 1 0.000065939 -0.000058654 -0.000165193 7 8 -0.004331120 -0.000000000 0.006892910 8 8 -0.004352354 -0.000000000 0.015833847 9 1 -0.000409515 -0.000000000 -0.006186391 10 6 0.001517517 0.000000000 0.000080112 11 1 0.000057369 -0.000000000 -0.000317949 12 1 -0.000065885 0.000058663 0.000165084 13 1 -0.000065885 -0.000058663 0.000165084 14 8 0.004335508 0.000000000 -0.006863016 15 8 0.004354860 0.000000000 -0.015867159 16 1 0.000406577 -0.000000000 0.006189222 ------------------------------------------------------------------- Cartesian Forces: Max 0.015867159 RMS 0.004562913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011456984 RMS 0.002875902 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00531 0.00743 0.00743 0.01221 0.01703 Eigenvalues --- 0.01893 0.01962 0.03106 0.03481 0.05005 Eigenvalues --- 0.05589 0.07375 0.07375 0.07568 0.07568 Eigenvalues --- 0.11674 0.14171 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16240 0.21169 Eigenvalues --- 0.25000 0.25000 0.32196 0.32196 0.34632 Eigenvalues --- 0.34632 0.34632 0.34632 0.35198 0.35198 Eigenvalues --- 0.40777 0.44716 0.60034 0.60904 0.88856 Eigenvalues --- 0.895471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.40419814D-03 EMin= 5.31174551D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01054026 RMS(Int)= 0.00008724 Iteration 2 RMS(Cart)= 0.00007590 RMS(Int)= 0.00002302 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002302 Iteration 1 RMS(Cart)= 0.00001450 RMS(Int)= 0.00000658 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000722 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000761 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00778 0.00000 0.00000 -0.00000 6.99199 R2 2.83786 -0.00012 0.00000 -0.00036 -0.00036 2.83750 R3 2.31565 0.00298 0.00000 0.00248 0.00252 2.31817 R4 2.49351 -0.00634 0.00000 -0.01108 -0.01106 2.48245 R5 2.83786 -0.00012 0.00000 -0.00037 -0.00037 2.83749 R6 2.31565 0.00298 0.00000 0.00244 0.00248 2.31813 R7 2.49351 -0.00633 0.00000 -0.01102 -0.01099 2.48252 R8 2.05355 0.00017 0.00000 0.00047 0.00047 2.05402 R9 2.06277 -0.00007 0.00000 -0.00020 -0.00020 2.06257 R10 2.06277 -0.00007 0.00000 -0.00020 -0.00020 2.06257 R11 2.85282 0.00526 0.00000 0.03496 0.03503 2.88785 R12 1.89648 0.01143 0.00000 0.02153 0.02160 1.91808 R13 2.85338 0.00523 0.00000 0.03533 0.03541 2.88878 R14 2.05355 0.00017 0.00000 0.00047 0.00047 2.05403 R15 2.06277 -0.00007 0.00000 -0.00020 -0.00020 2.06257 R16 2.06277 -0.00007 0.00000 -0.00020 -0.00020 2.06257 R17 1.89648 0.01146 0.00000 0.02145 0.02152 1.91800 A1 2.14378 -0.00341 0.00000 -0.01866 -0.01862 2.12516 A2 1.97955 -0.00031 0.00000 -0.00633 -0.00629 1.97327 A3 2.15986 0.00373 0.00000 0.02498 0.02490 2.18476 A4 2.14378 -0.00341 0.00000 -0.01868 -0.01864 2.12513 A5 1.97955 -0.00031 0.00000 -0.00637 -0.00633 1.97323 A6 2.15986 0.00373 0.00000 0.02505 0.02497 2.18483 A7 1.92037 0.00054 0.00000 0.00390 0.00390 1.92427 A8 1.91237 -0.00029 0.00000 -0.00206 -0.00206 1.91031 A9 1.91237 -0.00029 0.00000 -0.00206 -0.00206 1.91031 A10 1.92238 -0.00003 0.00000 0.00038 0.00038 1.92276 A11 1.92238 -0.00003 0.00000 0.00038 0.00038 1.92276 A12 1.87340 0.00007 0.00000 -0.00071 -0.00072 1.87269 A13 2.18786 -0.00161 0.00000 -0.00235 -0.00234 2.18552 A14 1.92953 -0.00089 0.00000 0.00052 0.00056 1.93008 A15 1.92037 0.00054 0.00000 0.00390 0.00390 1.92427 A16 1.91237 -0.00029 0.00000 -0.00206 -0.00206 1.91031 A17 1.91237 -0.00029 0.00000 -0.00206 -0.00206 1.91031 A18 1.92238 -0.00003 0.00000 0.00038 0.00038 1.92276 A19 1.92238 -0.00003 0.00000 0.00038 0.00038 1.92276 A20 1.87340 0.00007 0.00000 -0.00071 -0.00072 1.87269 A21 2.18779 -0.00160 0.00000 -0.00160 -0.00159 2.18621 A22 1.92953 -0.00090 0.00000 -0.00056 -0.00053 1.92900 A23 3.14747 -0.00122 0.00000 -0.02404 -0.02401 3.12346 A24 3.14767 -0.00123 0.00000 -0.02199 -0.02196 3.12571 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11604 0.00013 0.00000 0.00164 0.00163 2.11767 D3 -2.11604 -0.00013 0.00000 -0.00164 -0.00163 -2.11767 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02555 0.00013 0.00000 0.00164 0.00163 -1.02392 D6 1.02555 -0.00013 0.00000 -0.00164 -0.00163 1.02392 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 2.11604 0.00013 0.00000 0.00164 0.00163 2.11767 D13 -2.11604 -0.00013 0.00000 -0.00164 -0.00163 -2.11767 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.02555 0.00013 0.00000 0.00164 0.00163 -1.02392 D16 1.02555 -0.00013 0.00000 -0.00164 -0.00163 1.02392 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009890 0.000450 NO RMS Force 0.002659 0.000300 NO Maximum Displacement 0.038854 0.001800 NO RMS Displacement 0.010529 0.001200 NO Predicted change in Energy=-7.077634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007689 0.000000 0.000009 2 6 0 0.007589 0.000000 3.699977 3 6 0 0.025236 -0.000000 5.201408 4 1 0 -0.990016 -0.000000 5.589620 5 1 0 0.564657 -0.879062 5.558577 6 1 0 0.564657 0.879062 5.558577 7 8 0 -1.042929 0.000000 3.066568 8 8 0 1.210202 0.000000 3.171293 9 1 0 1.154508 -0.000000 2.157819 10 6 0 -0.025681 -0.000000 -1.501422 11 1 0 0.989480 -0.000000 -1.889872 12 1 0 -0.565185 -0.879061 -1.858467 13 1 0 -0.565185 0.879061 -1.858467 14 8 0 1.042974 0.000000 0.633215 15 8 0 -1.210129 0.000000 0.529002 16 1 0 -1.153068 -0.000000 1.542358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.700000 0.000000 3 C 5.201504 1.501535 0.000000 4 H 5.675273 2.136812 1.086943 0.000000 5 H 5.656678 2.130133 1.091464 1.786259 0.000000 6 H 5.656678 2.130133 1.091464 1.786259 1.758123 7 O 3.236589 1.226701 2.387157 2.523607 3.093088 8 O 3.397102 1.313691 2.350641 3.269444 2.624615 9 H 2.450887 1.921893 3.246335 4.046757 3.561717 10 C 1.501539 5.201505 6.703024 7.156313 7.138966 11 H 2.136819 5.675431 7.156537 7.737002 7.512165 12 H 2.130137 5.656599 7.138850 7.511806 7.502605 13 H 2.130137 5.656599 7.138850 7.511806 7.705847 14 O 1.226720 3.236827 4.680190 5.357144 5.026005 15 O 1.313657 3.396751 4.832960 5.065402 5.405482 16 H 1.921128 2.449988 3.844092 4.050545 4.455709 6 7 8 9 10 6 H 0.000000 7 O 3.093088 0.000000 8 O 2.624615 2.255563 0.000000 9 H 3.561717 2.377931 1.015004 0.000000 10 C 7.138966 4.679885 4.833392 3.844852 0.000000 11 H 7.512165 5.356957 5.065976 4.051054 1.086943 12 H 7.705847 5.025630 5.405852 4.456528 1.091464 13 H 7.502605 5.025630 5.405852 4.456528 1.091464 14 O 5.026005 3.205027 2.543581 1.528678 2.387195 15 O 5.405482 2.543068 3.583253 2.871333 2.350647 16 H 4.455709 1.528184 2.870274 2.388242 3.245859 11 12 13 14 15 11 H 0.000000 12 H 1.786258 0.000000 13 H 1.786258 1.758122 0.000000 14 O 2.523654 3.093122 3.093122 0.000000 15 O 3.269440 2.624635 2.624635 2.255512 0.000000 16 H 4.046074 3.561456 3.561456 2.376792 1.014961 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group CS[SG(C4H4O4),X(H4)] Deg. of freedom 27 Full point group CS NOp 2 Rotational constants (GHZ): 5.5999000 0.9318996 0.8068918 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.5563528647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.17D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001576 0.000000 0.000007 Rot= 1.000000 0.000000 -0.000217 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363781243 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004401270 0.000000000 -0.008745104 2 6 0.004429960 0.000000000 0.008676000 3 6 -0.000687648 -0.000000000 0.001034692 4 1 0.000150389 0.000000000 -0.000009124 5 1 0.000090620 -0.000005287 0.000179826 6 1 0.000090620 0.000005287 0.000179825 7 8 -0.001189743 -0.000000000 0.000435398 8 8 -0.003022092 -0.000000000 0.000887463 9 1 -0.000580166 0.000000000 0.000438333 10 6 0.000700946 -0.000000000 -0.001036429 11 1 -0.000150998 0.000000000 0.000006060 12 1 -0.000090711 -0.000005769 -0.000179307 13 1 -0.000090711 0.000005769 -0.000179307 14 8 0.001213845 -0.000000000 -0.000426159 15 8 0.003126275 -0.000000000 -0.000902636 16 1 0.000410683 0.000000000 -0.000359531 ------------------------------------------------------------------- Cartesian Forces: Max 0.008745104 RMS 0.002134331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007843517 RMS 0.001337621 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.38D-04 DEPred=-7.08D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 5.0454D-01 2.4778D-01 Trust test= 1.04D+00 RLast= 8.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00535 0.00743 0.00743 0.01239 0.01733 Eigenvalues --- 0.01922 0.01974 0.03128 0.03482 0.05145 Eigenvalues --- 0.05825 0.07354 0.07354 0.07584 0.07589 Eigenvalues --- 0.11673 0.13715 0.15907 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16090 0.21221 Eigenvalues --- 0.24474 0.25000 0.32034 0.32196 0.34631 Eigenvalues --- 0.34632 0.34632 0.34632 0.35198 0.35199 Eigenvalues --- 0.42833 0.44753 0.56861 0.60066 0.88910 Eigenvalues --- 0.893331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.82801513D-05 EMin= 5.35195163D-03 Quartic linear search produced a step of 0.06254. Iteration 1 RMS(Cart)= 0.00322668 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000747 RMS(Int)= 0.00000514 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000514 Iteration 1 RMS(Cart)= 0.00000331 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00784 -0.00000 0.00000 -0.00000 6.99198 R2 2.83750 0.00138 -0.00002 0.00457 0.00455 2.84204 R3 2.31817 0.00150 0.00016 0.00056 0.00073 2.31889 R4 2.48245 -0.00262 -0.00069 -0.00568 -0.00636 2.47609 R5 2.83749 0.00138 -0.00002 0.00456 0.00454 2.84203 R6 2.31813 0.00152 0.00016 0.00064 0.00080 2.31893 R7 2.48252 -0.00266 -0.00069 -0.00582 -0.00650 2.47602 R8 2.05402 -0.00014 0.00003 -0.00044 -0.00041 2.05362 R9 2.06257 0.00011 -0.00001 0.00033 0.00032 2.06289 R10 2.06257 0.00011 -0.00001 0.00033 0.00032 2.06289 R11 2.88785 0.00196 0.00219 0.00108 0.00328 2.89113 R12 1.91808 0.00155 0.00135 -0.00094 0.00043 1.91851 R13 2.88878 0.00195 0.00221 0.00015 0.00238 2.89116 R14 2.05403 -0.00014 0.00003 -0.00043 -0.00040 2.05362 R15 2.06257 0.00011 -0.00001 0.00033 0.00032 2.06289 R16 2.06257 0.00011 -0.00001 0.00033 0.00032 2.06289 R17 1.91800 0.00164 0.00135 -0.00057 0.00079 1.91879 A1 2.12516 0.00040 -0.00116 -0.00239 -0.00354 2.12162 A2 1.97327 0.00164 -0.00039 0.00281 0.00243 1.97570 A3 2.18476 -0.00204 0.00156 -0.00043 0.00111 2.18587 A4 2.12513 0.00039 -0.00117 -0.00237 -0.00353 2.12160 A5 1.97323 0.00161 -0.00040 0.00271 0.00232 1.97555 A6 2.18483 -0.00200 0.00156 -0.00033 0.00121 2.18604 A7 1.92427 0.00001 0.00024 0.00013 0.00038 1.92465 A8 1.91031 0.00018 -0.00013 0.00114 0.00101 1.91132 A9 1.91031 0.00018 -0.00013 0.00114 0.00101 1.91132 A10 1.92276 -0.00008 0.00002 -0.00045 -0.00043 1.92234 A11 1.92276 -0.00008 0.00002 -0.00045 -0.00043 1.92234 A12 1.87269 -0.00020 -0.00004 -0.00154 -0.00158 1.87111 A13 2.18552 -0.00030 -0.00015 -0.00666 -0.00681 2.17871 A14 1.93008 0.00109 0.00003 -0.00231 -0.00226 1.92782 A15 1.92427 0.00001 0.00024 0.00017 0.00041 1.92469 A16 1.91031 0.00018 -0.00013 0.00113 0.00100 1.91131 A17 1.91031 0.00018 -0.00013 0.00113 0.00100 1.91131 A18 1.92276 -0.00008 0.00002 -0.00046 -0.00043 1.92233 A19 1.92276 -0.00008 0.00002 -0.00046 -0.00043 1.92233 A20 1.87269 -0.00020 -0.00004 -0.00154 -0.00158 1.87110 A21 2.18621 -0.00031 -0.00010 -0.00771 -0.00781 2.17840 A22 1.92900 0.00118 -0.00003 -0.00036 -0.00039 1.92861 A23 3.12346 0.00127 -0.00150 0.01071 0.00922 3.13268 A24 3.12571 0.00112 -0.00137 0.00709 0.00572 3.13143 A25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.11767 0.00002 0.00010 0.00027 0.00038 2.11805 D3 -2.11767 -0.00002 -0.00010 -0.00027 -0.00038 -2.11805 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02392 0.00002 0.00010 0.00027 0.00038 -1.02354 D6 1.02392 -0.00002 -0.00010 -0.00027 -0.00038 1.02354 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 2.11767 0.00002 0.00010 0.00027 0.00037 2.11804 D13 -2.11767 -0.00002 -0.00010 -0.00027 -0.00037 -2.11804 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.02392 0.00002 0.00010 0.00027 0.00037 -1.02355 D16 1.02392 -0.00002 -0.00010 -0.00027 -0.00037 1.02355 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003292 0.000450 NO RMS Force 0.000685 0.000300 NO Maximum Displacement 0.013211 0.001800 NO RMS Displacement 0.003230 0.001200 NO Predicted change in Energy=-4.192670D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008884 0.000000 0.000014 2 6 0 0.008809 0.000000 3.699970 3 6 0 0.025682 -0.000000 5.203811 4 1 0 -0.989430 -0.000000 5.591787 5 1 0 0.565139 -0.878686 5.562365 6 1 0 0.565139 0.878685 5.562365 7 8 0 -1.043964 0.000000 3.069496 8 8 0 1.207330 0.000000 3.170527 9 1 0 1.147517 0.000000 2.157061 10 6 0 -0.025542 -0.000000 -1.503839 11 1 0 0.989610 -0.000000 -1.891713 12 1 0 -0.564958 -0.878685 -1.862458 13 1 0 -0.564958 0.878685 -1.862458 14 8 0 1.043777 0.000000 0.630645 15 8 0 -1.207435 0.000000 0.529479 16 1 0 -1.148413 0.000000 1.543144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.699999 0.000000 3 C 5.203912 1.503935 0.000000 4 H 5.677094 2.139030 1.086728 0.000000 5 H 5.660508 2.133098 1.091633 1.785956 0.000000 6 H 5.660508 2.133098 1.091633 1.785956 1.757371 7 O 3.239307 1.227123 2.387351 2.522881 3.094463 8 O 3.395782 1.310253 2.351709 3.269289 2.627810 9 H 2.447471 1.917609 3.246721 4.045229 3.564737 10 C 1.503945 5.203923 6.707846 7.160796 7.145085 11 H 2.139070 5.677050 7.160700 7.740760 7.517682 12 H 2.133098 5.660557 7.145145 7.517848 7.510334 13 H 2.133098 5.660557 7.145145 7.517848 7.713201 14 O 1.227106 3.239123 4.685122 5.361610 5.032201 15 O 1.310289 3.395771 4.834248 5.067000 5.407777 16 H 1.918275 2.447665 3.844345 4.051764 4.456736 6 7 8 9 10 6 H 0.000000 7 O 3.094463 0.000000 8 O 2.627810 2.253561 0.000000 9 H 3.564737 2.373842 1.015230 0.000000 10 C 7.145085 4.685358 4.834220 3.844250 0.000000 11 H 7.517682 5.361811 5.066920 4.051852 1.086729 12 H 7.713201 5.032465 5.407776 4.456590 1.091634 13 H 7.510335 5.032465 5.407776 4.456590 1.091634 14 O 5.032201 3.210398 2.545143 1.529937 2.387355 15 O 5.407777 2.545271 3.578579 2.862659 2.351862 16 H 4.456736 1.529922 2.863199 2.376592 3.247298 11 12 13 14 15 11 H 0.000000 12 H 1.785952 0.000000 13 H 1.785952 1.757370 0.000000 14 O 2.522939 3.094459 3.094459 0.000000 15 O 3.269431 2.627970 2.627970 2.253484 0.000000 16 H 4.045910 3.565197 3.565197 2.374522 1.015381 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6104396 0.9307353 0.8062300 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.5466116109 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.19D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.000096 0.000000 0.000012 Rot= 1.000000 -0.000000 -0.000015 -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) = -458.363832985 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001788098 -0.000000000 -0.011373804 2 6 0.001758853 -0.000000000 0.011486682 3 6 -0.000164919 0.000000000 0.000275184 4 1 0.000009019 0.000000000 -0.000085391 5 1 0.000014902 -0.000014028 0.000006024 6 1 0.000014902 0.000014028 0.000006024 7 8 -0.001006160 0.000000000 -0.000299338 8 8 -0.001166638 0.000000000 -0.000294750 9 1 0.000165056 -0.000000001 -0.000004738 10 6 0.000137673 -0.000000000 -0.000263915 11 1 -0.000008455 0.000000000 0.000094433 12 1 -0.000015322 -0.000013574 -0.000007148 13 1 -0.000015322 0.000013574 -0.000007148 14 8 0.001022538 0.000000000 0.000288545 15 8 0.001091332 0.000000001 0.000297760 16 1 -0.000049362 -0.000000001 -0.000118421 ------------------------------------------------------------------- Cartesian Forces: Max 0.011486682 RMS 0.002384018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008144233 RMS 0.001222714 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.17D-05 DEPred=-4.19D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 5.0454D-01 6.1748D-02 Trust test= 1.23D+00 RLast= 2.06D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00533 0.00743 0.00743 0.01233 0.01733 Eigenvalues --- 0.01923 0.01970 0.03124 0.03481 0.05209 Eigenvalues --- 0.05821 0.07345 0.07345 0.07580 0.07590 Eigenvalues --- 0.11412 0.11682 0.15603 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.16471 0.21234 Eigenvalues --- 0.23733 0.25004 0.32193 0.32537 0.34631 Eigenvalues --- 0.34632 0.34632 0.34632 0.35190 0.35198 Eigenvalues --- 0.43672 0.44756 0.52570 0.60074 0.88914 Eigenvalues --- 0.891881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17266144D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.38482 -0.38482 Iteration 1 RMS(Cart)= 0.00235911 RMS(Int)= 0.00000433 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99198 0.00814 -0.00000 0.00000 0.00000 6.99199 R2 2.84204 0.00018 0.00175 -0.00022 0.00153 2.84358 R3 2.31889 0.00161 0.00028 0.00100 0.00129 2.32018 R4 2.47609 -0.00008 -0.00245 -0.00051 -0.00296 2.47313 R5 2.84203 0.00020 0.00175 -0.00015 0.00160 2.84363 R6 2.31893 0.00159 0.00031 0.00093 0.00124 2.32017 R7 2.47602 -0.00003 -0.00250 -0.00033 -0.00282 2.47319 R8 2.05362 -0.00004 -0.00016 -0.00005 -0.00020 2.05342 R9 2.06289 0.00002 0.00012 0.00001 0.00013 2.06302 R10 2.06289 0.00002 0.00012 0.00001 0.00013 2.06302 R11 2.89113 0.00146 0.00126 -0.00181 -0.00054 2.89059 R12 1.91851 0.00144 0.00016 0.00007 0.00024 1.91875 R13 2.89116 0.00145 0.00092 -0.00129 -0.00037 2.89079 R14 2.05362 -0.00004 -0.00016 -0.00006 -0.00021 2.05341 R15 2.06289 0.00002 0.00012 0.00001 0.00013 2.06302 R16 2.06289 0.00002 0.00012 0.00001 0.00013 2.06302 R17 1.91879 0.00135 0.00031 -0.00040 -0.00009 1.91870 A1 2.12162 0.00075 -0.00136 -0.00076 -0.00212 2.11950 A2 1.97570 0.00121 0.00094 0.00070 0.00164 1.97733 A3 2.18587 -0.00195 0.00043 0.00007 0.00048 2.18635 A4 2.12160 0.00075 -0.00136 -0.00074 -0.00209 2.11951 A5 1.97555 0.00127 0.00089 0.00106 0.00195 1.97750 A6 2.18604 -0.00202 0.00047 -0.00032 0.00014 2.18617 A7 1.92465 -0.00012 0.00014 -0.00098 -0.00083 1.92381 A8 1.91132 0.00002 0.00039 -0.00008 0.00032 1.91163 A9 1.91132 0.00002 0.00039 -0.00008 0.00032 1.91163 A10 1.92234 0.00004 -0.00016 0.00036 0.00020 1.92253 A11 1.92234 0.00004 -0.00016 0.00036 0.00020 1.92253 A12 1.87111 -0.00000 -0.00061 0.00044 -0.00017 1.87094 A13 2.17871 -0.00017 -0.00262 -0.00356 -0.00618 2.17253 A14 1.92782 0.00151 -0.00087 0.00608 0.00522 1.93303 A15 1.92469 -0.00013 0.00016 -0.00110 -0.00094 1.92374 A16 1.91131 0.00002 0.00039 -0.00004 0.00035 1.91165 A17 1.91131 0.00002 0.00039 -0.00004 0.00035 1.91165 A18 1.92233 0.00004 -0.00017 0.00039 0.00022 1.92255 A19 1.92233 0.00004 -0.00017 0.00039 0.00022 1.92255 A20 1.87110 -0.00000 -0.00061 0.00045 -0.00016 1.87095 A21 2.17840 -0.00020 -0.00300 -0.00288 -0.00588 2.17252 A22 1.92861 0.00143 -0.00015 0.00422 0.00407 1.93268 A23 3.13268 0.00065 0.00355 -0.00335 0.00020 3.13289 A24 3.13143 0.00076 0.00220 -0.00026 0.00194 3.13337 A25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11805 -0.00001 0.00014 -0.00025 -0.00011 2.11794 D3 -2.11805 0.00001 -0.00014 0.00025 0.00011 -2.11794 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.02354 -0.00001 0.00014 -0.00025 -0.00011 -1.02365 D6 1.02354 0.00001 -0.00014 0.00025 0.00011 1.02365 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D11 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D12 2.11804 -0.00001 0.00014 -0.00022 -0.00008 2.11796 D13 -2.11804 0.00001 -0.00014 0.00022 0.00008 -2.11796 D14 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -1.02355 -0.00001 0.00014 -0.00022 -0.00008 -1.02364 D16 1.02355 0.00001 -0.00014 0.00022 0.00008 1.02364 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000760 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.007127 0.001800 NO RMS Displacement 0.002360 0.001200 NO Predicted change in Energy=-1.093525D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007872 -0.000000 0.000037 2 6 0 0.007864 -0.000000 3.700003 3 6 0 0.025616 0.000000 5.204680 4 1 0 -0.989495 0.000000 5.592360 5 1 0 0.565184 -0.878686 5.563270 6 1 0 0.565184 0.878687 5.563270 7 8 0 -1.047152 -0.000000 3.072004 8 8 0 1.203674 -0.000000 3.168134 9 1 0 1.146576 -0.000000 2.154382 10 6 0 -0.025847 0.000000 -1.504611 11 1 0 0.989231 0.000000 -1.892367 12 1 0 -0.565452 -0.878689 -1.863143 13 1 0 -0.565452 0.878689 -1.863143 14 8 0 1.047255 -0.000000 0.627867 15 8 0 -1.203663 -0.000000 0.531871 16 1 0 -1.146230 -0.000000 1.545580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.699999 0.000000 3 C 5.204751 1.504782 0.000000 4 H 5.677822 2.139098 1.086621 0.000000 5 H 5.661276 2.134119 1.091701 1.786047 0.000000 6 H 5.661276 2.134119 1.091701 1.786047 1.757373 7 O 3.243006 1.227779 2.387286 2.521015 3.094855 8 O 3.391856 1.308758 2.352731 3.269077 2.629912 9 H 2.444167 1.919794 3.249749 4.047529 3.568000 10 C 1.504755 5.204723 6.709488 7.162096 7.146772 11 H 2.139021 5.677824 7.162167 7.741867 7.519205 12 H 2.134111 5.661217 7.146718 7.519072 7.511988 13 H 2.134111 5.661217 7.146718 7.519071 7.714812 14 O 1.227788 3.243201 4.689452 5.366055 5.036138 15 O 1.308726 3.391881 4.831798 5.065019 5.405173 16 H 1.919521 2.444068 3.842165 4.049814 4.454533 6 7 8 9 10 6 H 0.000000 7 O 3.094855 0.000000 8 O 2.629912 2.252879 0.000000 9 H 3.568000 2.377914 1.015359 0.000000 10 C 7.146772 4.689187 4.831798 3.842240 0.000000 11 H 7.519205 5.365803 5.065043 4.049807 1.086617 12 H 7.714812 5.035852 5.405150 4.454620 1.091702 13 H 7.511987 5.035852 5.405150 4.454620 1.091702 14 O 5.036138 3.218750 2.545078 1.529743 2.387260 15 O 5.405173 2.544950 3.570036 2.855900 2.352554 16 H 4.454533 1.529637 2.855649 2.372256 3.249449 11 12 13 14 15 11 H 0.000000 12 H 1.786053 0.000000 13 H 1.786053 1.757378 0.000000 14 O 2.520902 3.094842 3.094842 0.000000 15 O 3.268901 2.629734 2.629734 2.252964 0.000000 16 H 4.047181 3.567743 3.567743 2.377724 1.015334 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6128475 0.9305037 0.8061059 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.5404555397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.19D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000633 -0.000000 -0.000033 Rot= 1.000000 -0.000000 0.000085 -0.000000 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) = -458.363846169 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223705 0.000000001 -0.011773990 2 6 0.000238948 0.000000001 0.011701291 3 6 0.000116554 0.000000001 -0.000134804 4 1 -0.000026750 -0.000000000 -0.000049936 5 1 -0.000015354 0.000003172 -0.000031081 6 1 -0.000015354 -0.000003172 -0.000031081 7 8 -0.000506400 -0.000000001 -0.000305469 8 8 0.000088952 -0.000000002 -0.000119889 9 1 -0.000149540 0.000000003 -0.000200747 10 6 -0.000092442 0.000000000 0.000115671 11 1 0.000027117 -0.000000000 0.000038043 12 1 0.000016496 0.000003662 0.000032094 13 1 0.000016496 -0.000003662 0.000032094 14 8 0.000484185 -0.000000002 0.000329358 15 8 -0.000059124 -0.000000002 0.000169184 16 1 0.000099921 0.000000002 0.000229259 ------------------------------------------------------------------- Cartesian Forces: Max 0.011773990 RMS 0.002400480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008068683 RMS 0.001190843 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-05 DEPred=-1.09D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8382D-02 Trust test= 1.21D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00531 0.00743 0.00743 0.01233 0.01734 Eigenvalues --- 0.01923 0.01970 0.03121 0.03479 0.04774 Eigenvalues --- 0.05312 0.07349 0.07349 0.07578 0.07586 Eigenvalues --- 0.10466 0.11680 0.14669 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16214 0.21315 Eigenvalues --- 0.24700 0.25035 0.32200 0.34181 0.34632 Eigenvalues --- 0.34632 0.34632 0.34776 0.35198 0.35233 Eigenvalues --- 0.42403 0.44780 0.58580 0.60102 0.87498 Eigenvalues --- 0.889351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.75244771D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25446 -0.04574 -0.20872 Iteration 1 RMS(Cart)= 0.00155162 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000196 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000087 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00807 -0.00000 0.00000 0.00000 6.99199 R2 2.84358 -0.00022 0.00134 -0.00137 -0.00004 2.84354 R3 2.32018 0.00116 0.00048 0.00014 0.00063 2.32081 R4 2.47313 0.00082 -0.00208 0.00139 -0.00069 2.47244 R5 2.84363 -0.00025 0.00135 -0.00146 -0.00010 2.84352 R6 2.32017 0.00117 0.00048 0.00016 0.00064 2.32081 R7 2.47319 0.00078 -0.00207 0.00132 -0.00075 2.47244 R8 2.05342 0.00001 -0.00014 0.00009 -0.00004 2.05337 R9 2.06302 -0.00002 0.00010 -0.00011 -0.00001 2.06301 R10 2.06302 -0.00002 0.00010 -0.00011 -0.00001 2.06301 R11 2.89059 0.00137 0.00055 -0.00207 -0.00152 2.88908 R12 1.91875 0.00158 0.00015 -0.00009 0.00007 1.91882 R13 2.89079 0.00137 0.00040 -0.00214 -0.00173 2.88907 R14 2.05341 0.00001 -0.00014 0.00010 -0.00003 2.05337 R15 2.06302 -0.00002 0.00010 -0.00011 -0.00001 2.06301 R16 2.06302 -0.00002 0.00010 -0.00011 -0.00001 2.06301 R17 1.91870 0.00160 0.00014 -0.00004 0.00012 1.91882 A1 2.11950 0.00099 -0.00128 0.00100 -0.00028 2.11922 A2 1.97733 0.00094 0.00092 -0.00026 0.00066 1.97800 A3 2.18635 -0.00193 0.00035 -0.00073 -0.00039 2.18597 A4 2.11951 0.00099 -0.00127 0.00099 -0.00027 2.11924 A5 1.97750 0.00089 0.00098 -0.00046 0.00052 1.97803 A6 2.18617 -0.00187 0.00029 -0.00053 -0.00025 2.18592 A7 1.92381 -0.00008 -0.00013 -0.00048 -0.00061 1.92320 A8 1.91163 -0.00002 0.00029 -0.00024 0.00005 1.91169 A9 1.91163 -0.00002 0.00029 -0.00024 0.00005 1.91169 A10 1.92253 0.00004 -0.00004 0.00022 0.00018 1.92272 A11 1.92253 0.00004 -0.00004 0.00022 0.00018 1.92272 A12 1.87094 0.00004 -0.00037 0.00054 0.00017 1.87111 A13 2.17253 0.00008 -0.00299 -0.00084 -0.00383 2.16870 A14 1.93303 0.00099 0.00085 0.00022 0.00108 1.93411 A15 1.92374 -0.00006 -0.00015 -0.00038 -0.00053 1.92321 A16 1.91165 -0.00002 0.00030 -0.00027 0.00003 1.91169 A17 1.91165 -0.00002 0.00030 -0.00027 0.00003 1.91169 A18 1.92255 0.00003 -0.00003 0.00020 0.00016 1.92271 A19 1.92255 0.00003 -0.00003 0.00020 0.00016 1.92271 A20 1.87095 0.00004 -0.00037 0.00053 0.00016 1.87111 A21 2.17252 0.00011 -0.00312 -0.00083 -0.00396 2.16857 A22 1.93268 0.00104 0.00096 0.00058 0.00154 1.93422 A23 3.13289 0.00081 0.00198 0.00129 0.00327 3.13616 A24 3.13337 0.00077 0.00169 0.00085 0.00254 3.13591 A25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.11794 -0.00001 0.00005 -0.00017 -0.00012 2.11783 D3 -2.11794 0.00001 -0.00005 0.00017 0.00012 -2.11783 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02365 -0.00001 0.00005 -0.00017 -0.00012 -1.02377 D6 1.02365 0.00001 -0.00005 0.00017 0.00012 1.02377 D7 -3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11796 -0.00001 0.00006 -0.00019 -0.00013 2.11782 D13 -2.11796 0.00001 -0.00006 0.00019 0.00013 -2.11782 D14 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D15 -1.02364 -0.00001 0.00006 -0.00019 -0.00013 -1.02377 D16 1.02364 0.00001 -0.00006 0.00019 0.00013 1.02377 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004844 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-2.741545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006783 0.000000 0.000032 2 6 0 0.006732 0.000000 3.700007 3 6 0 0.025793 -0.000000 5.204614 4 1 0 -0.989197 -0.000000 5.592545 5 1 0 0.565544 -0.878738 5.562787 6 1 0 0.565544 0.878738 5.562787 7 8 0 -1.049294 0.000000 3.073041 8 8 0 1.201436 0.000000 3.166633 9 1 0 1.144012 0.000000 2.152864 10 6 0 -0.025848 -0.000000 -1.504583 11 1 0 0.989137 -0.000000 -1.892529 12 1 0 -0.565602 -0.878736 -1.862757 13 1 0 -0.565602 0.878736 -1.862757 14 8 0 1.049258 0.000000 0.626974 15 8 0 -1.201500 0.000000 0.533378 16 1 0 -1.144214 0.000000 1.547156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.699999 0.000000 3 C 5.204683 1.504727 0.000000 4 H 5.678146 2.138592 1.086598 0.000000 5 H 5.660740 2.134105 1.091696 1.786137 0.000000 6 H 5.660741 2.134105 1.091696 1.786137 1.757476 7 O 3.245029 1.228119 2.387344 2.520221 3.094951 8 O 3.389270 1.308360 2.352765 3.268627 2.630227 9 H 2.441110 1.920171 3.250168 4.047467 3.568526 10 C 1.504736 5.204692 6.709396 7.162212 7.146303 11 H 2.138608 5.678167 7.162225 7.742102 7.518866 12 H 2.134113 5.660749 7.146303 7.518852 7.511205 13 H 2.134113 5.660749 7.146303 7.518852 7.714072 14 O 1.228120 3.245057 4.690657 5.367699 5.036707 15 O 1.308360 3.389301 4.829771 5.063620 5.402738 16 H 1.920245 2.441197 3.840040 4.048358 4.452050 6 7 8 9 10 6 H 0.000000 7 O 3.094951 0.000000 8 O 2.630227 2.252675 0.000000 9 H 3.568526 2.378512 1.015394 0.000000 10 C 7.146303 4.690638 4.829750 3.839986 0.000000 11 H 7.518866 5.367689 5.063614 4.048357 1.086599 12 H 7.714072 5.036689 5.402718 4.451985 1.091696 13 H 7.511205 5.036689 5.402718 4.451985 1.091696 14 O 5.036707 3.222912 2.544214 1.528830 2.387339 15 O 5.402739 2.544220 3.564847 2.850292 2.352752 16 H 4.452050 1.528834 2.850400 2.367037 3.250209 11 12 13 14 15 11 H 0.000000 12 H 1.786135 0.000000 13 H 1.786135 1.757472 0.000000 14 O 2.520220 3.094949 3.094949 0.000000 15 O 3.268626 2.630210 2.630210 2.252703 0.000000 16 H 4.047545 3.568540 3.568540 2.378667 1.015396 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6142063 0.9306563 0.8062493 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.5673404764 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.19D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000505 0.000000 0.000025 Rot= 1.000000 -0.000000 0.000076 0.000000 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) = -458.363849403 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172186 -0.000000003 -0.011567682 2 6 -0.000168875 -0.000000001 0.011560586 3 6 0.000088414 -0.000000000 -0.000179489 4 1 -0.000021785 -0.000000000 0.000007619 5 1 -0.000017026 0.000005833 -0.000025281 6 1 -0.000017026 -0.000005833 -0.000025281 7 8 -0.000221169 0.000000003 -0.000190772 8 8 0.000299511 0.000000006 0.000046278 9 1 -0.000056782 -0.000000008 -0.000360356 10 6 -0.000088288 0.000000001 0.000180982 11 1 0.000021269 -0.000000000 -0.000006002 12 1 0.000016730 0.000005308 0.000025492 13 1 0.000016730 -0.000005308 0.000025492 14 8 0.000209791 0.000000004 0.000197706 15 8 -0.000308880 0.000000005 -0.000043727 16 1 0.000075199 -0.000000005 0.000354437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011567682 RMS 0.002363895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008020893 RMS 0.001182572 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.23D-06 DEPred=-2.74D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 5.0454D-01 2.3286D-02 Trust test= 1.18D+00 RLast= 7.76D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00530 0.00743 0.00743 0.01231 0.01734 Eigenvalues --- 0.01923 0.01969 0.03119 0.03478 0.03834 Eigenvalues --- 0.05331 0.07353 0.07353 0.07578 0.07588 Eigenvalues --- 0.09699 0.11683 0.13978 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16132 0.16295 0.21389 Eigenvalues --- 0.24349 0.25033 0.32212 0.33002 0.34632 Eigenvalues --- 0.34632 0.34632 0.34647 0.35198 0.35202 Eigenvalues --- 0.44762 0.45500 0.60086 0.64764 0.86266 Eigenvalues --- 0.889431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.96642582D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09736 -1.14327 -0.04871 0.09462 Iteration 1 RMS(Cart)= 0.00156620 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00802 0.00000 0.00000 0.00000 6.99199 R2 2.84354 -0.00023 -0.00054 -0.00017 -0.00071 2.84283 R3 2.32081 0.00094 0.00056 -0.00009 0.00047 2.32128 R4 2.47244 0.00098 -0.00002 0.00030 0.00027 2.47272 R5 2.84352 -0.00022 -0.00062 -0.00006 -0.00068 2.84284 R6 2.32081 0.00094 0.00057 -0.00011 0.00047 2.32127 R7 2.47244 0.00099 -0.00008 0.00038 0.00030 2.47274 R8 2.05337 0.00002 -0.00000 0.00006 0.00006 2.05343 R9 2.06301 -0.00002 -0.00005 -0.00002 -0.00007 2.06294 R10 2.06301 -0.00002 -0.00005 -0.00002 -0.00007 2.06294 R11 2.88908 0.00140 -0.00195 -0.00056 -0.00251 2.88657 R12 1.91882 0.00176 0.00002 0.00071 0.00073 1.91954 R13 2.88907 0.00140 -0.00210 -0.00042 -0.00252 2.88655 R14 2.05337 0.00002 0.00001 0.00004 0.00005 2.05343 R15 2.06301 -0.00002 -0.00005 -0.00002 -0.00007 2.06294 R16 2.06301 -0.00002 -0.00005 -0.00002 -0.00007 2.06294 R17 1.91882 0.00176 0.00006 0.00062 0.00068 1.91950 A1 2.11922 0.00097 0.00013 0.00008 0.00021 2.11943 A2 1.97800 0.00085 0.00042 -0.00028 0.00014 1.97814 A3 2.18597 -0.00182 -0.00055 0.00020 -0.00035 2.18562 A4 2.11924 0.00097 0.00013 0.00007 0.00020 2.11944 A5 1.97803 0.00085 0.00027 -0.00009 0.00018 1.97820 A6 2.18592 -0.00182 -0.00040 0.00002 -0.00037 2.18555 A7 1.92320 0.00001 -0.00067 0.00063 -0.00005 1.92315 A8 1.91169 -0.00002 -0.00005 -0.00007 -0.00012 1.91157 A9 1.91169 -0.00002 -0.00005 -0.00007 -0.00012 1.91157 A10 1.92272 0.00001 0.00023 -0.00019 0.00004 1.92276 A11 1.92272 0.00001 0.00023 -0.00019 0.00004 1.92276 A12 1.87111 0.00003 0.00034 -0.00013 0.00021 1.87132 A13 2.16870 0.00023 -0.00328 -0.00014 -0.00342 2.16528 A14 1.93411 0.00090 0.00116 0.00010 0.00125 1.93536 A15 1.92321 0.00000 -0.00058 0.00049 -0.00009 1.92312 A16 1.91169 -0.00002 -0.00008 -0.00004 -0.00012 1.91157 A17 1.91169 -0.00002 -0.00008 -0.00004 -0.00012 1.91157 A18 1.92271 0.00001 0.00021 -0.00016 0.00005 1.92276 A19 1.92271 0.00001 0.00021 -0.00016 0.00005 1.92276 A20 1.87111 0.00003 0.00033 -0.00011 0.00022 1.87133 A21 2.16857 0.00024 -0.00333 0.00004 -0.00330 2.16527 A22 1.93422 0.00089 0.00154 -0.00050 0.00103 1.93526 A23 3.13616 0.00069 0.00271 -0.00032 0.00239 3.13855 A24 3.13591 0.00070 0.00216 0.00060 0.00276 3.13867 A25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11783 -0.00000 -0.00016 0.00009 -0.00007 2.11776 D3 -2.11783 0.00000 0.00016 -0.00009 0.00007 -2.11776 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -1.02377 -0.00000 -0.00016 0.00009 -0.00007 -1.02383 D6 1.02377 0.00000 0.00016 -0.00009 0.00007 1.02383 D7 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11782 -0.00000 -0.00018 0.00012 -0.00006 2.11777 D13 -2.11782 0.00000 0.00018 -0.00012 0.00006 -2.11777 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 -1.02377 -0.00000 -0.00018 0.00012 -0.00006 -1.02383 D16 1.02377 0.00000 0.00018 -0.00012 0.00006 1.02383 D17 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D18 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.004089 0.001800 NO RMS Displacement 0.001566 0.001200 NO Predicted change in Energy=-1.434529D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005306 -0.000000 0.000024 2 6 0 0.005252 -0.000000 3.700009 3 6 0 0.025704 0.000001 5.204239 4 1 0 -0.988973 0.000001 5.593077 5 1 0 0.565740 -0.878776 5.561778 6 1 0 0.565741 0.878778 5.561776 7 8 0 -1.051444 -0.000001 3.073691 8 8 0 1.199512 -0.000001 3.165252 9 1 0 1.142217 -0.000002 2.151090 10 6 0 -0.025819 0.000001 -1.504195 11 1 0 0.988852 0.000001 -1.893041 12 1 0 -0.565863 -0.878778 -1.861718 13 1 0 -0.565864 0.878780 -1.861717 14 8 0 1.051422 -0.000001 0.626295 15 8 0 -1.199565 -0.000001 0.534750 16 1 0 -1.142187 -0.000002 1.548883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.700000 0.000000 3 C 5.204307 1.504369 0.000000 4 H 5.678894 2.138268 1.086630 0.000000 5 H 5.659632 2.133676 1.091660 1.786158 0.000000 6 H 5.659631 2.133676 1.091660 1.786158 1.757553 7 O 3.246819 1.228365 2.387359 2.520161 3.094851 8 O 3.386776 1.308518 2.352720 3.268608 2.630065 9 H 2.438010 1.921416 3.250895 4.048363 3.568943 10 C 1.504360 5.204297 6.708632 7.162328 7.144940 11 H 2.138235 5.678881 7.162335 7.742982 7.518351 12 H 2.133673 5.659614 7.144925 7.518328 7.509249 13 H 2.133673 5.659614 7.144924 7.518326 7.712185 14 O 1.228368 3.246874 4.691447 5.369557 5.036578 15 O 1.308505 3.386806 4.827568 5.062709 5.399959 16 H 1.921317 2.438024 3.837395 4.047096 4.448886 6 7 8 9 10 6 H 0.000000 7 O 3.094851 0.000000 8 O 2.630065 2.252817 0.000000 9 H 3.568943 2.379777 1.015779 0.000000 10 C 7.144938 4.691370 4.827543 3.837372 0.000000 11 H 7.518349 5.369473 5.062678 4.047039 1.086627 12 H 7.712185 5.036497 5.399929 4.448867 1.091661 13 H 7.509246 5.036496 5.399928 4.448867 1.091661 14 O 5.036578 3.226731 2.543273 1.527496 2.387349 15 O 5.399958 2.543258 3.560212 2.845435 2.352653 16 H 4.448885 1.527506 2.845383 2.362447 3.250779 11 12 13 14 15 11 H 0.000000 12 H 1.786162 0.000000 13 H 1.786162 1.757558 0.000000 14 O 2.520113 3.094846 3.094846 0.000000 15 O 3.268538 2.629997 2.629997 2.252848 0.000000 16 H 4.048230 3.568837 3.568837 2.379725 1.015755 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6138108 0.9309443 0.8064581 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 386.5883813288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.19D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000669 -0.000001 -0.000007 Rot= 1.000000 0.000000 0.000096 -0.000000 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) = -458.363851440 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104724 0.000000015 -0.011099578 2 6 -0.000098415 0.000000010 0.011072853 3 6 0.000019522 0.000000004 -0.000083046 4 1 -0.000000202 0.000000001 0.000014865 5 1 -0.000000912 -0.000001037 -0.000000826 6 1 -0.000000912 0.000001037 -0.000000824 7 8 0.000001150 -0.000000025 -0.000046686 8 8 0.000127172 -0.000000046 0.000192898 9 1 -0.000032659 0.000000062 -0.000258111 10 6 -0.000011174 0.000000002 0.000077312 11 1 0.000000775 -0.000000000 -0.000019945 12 1 0.000001515 -0.000000376 0.000001128 13 1 0.000001515 0.000000376 0.000001127 14 8 -0.000009919 -0.000000032 0.000053345 15 8 -0.000120421 -0.000000034 -0.000180768 16 1 0.000018242 0.000000043 0.000276257 ------------------------------------------------------------------- Cartesian Forces: Max 0.011099578 RMS 0.002264276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007884328 RMS 0.001159681 Search for a local minimum. Step number 6 out of a maximum of 75 on scan point 1 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.04D-06 DEPred=-1.43D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-03 DXNew= 5.0454D-01 2.2116D-02 Trust test= 1.42D+00 RLast= 7.37D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00529 0.00743 0.00743 0.01229 0.01733 Eigenvalues --- 0.01922 0.01967 0.03117 0.03449 0.03477 Eigenvalues --- 0.05322 0.07354 0.07355 0.07579 0.07610 Eigenvalues --- 0.09842 0.11686 0.13037 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16102 0.16485 0.21424 Eigenvalues --- 0.23881 0.25046 0.32212 0.32665 0.34632 Eigenvalues --- 0.34632 0.34632 0.34663 0.35194 0.35199 Eigenvalues --- 0.44793 0.47218 0.52891 0.60112 0.88872 Eigenvalues --- 0.889591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.92225590D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.42712 -0.49815 0.03186 0.03916 0.00000 Iteration 1 RMS(Cart)= 0.00048791 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.99199 0.00788 0.00000 0.00000 0.00000 6.99199 R2 2.84283 -0.00006 -0.00036 0.00008 -0.00028 2.84255 R3 2.32128 0.00078 0.00011 -0.00003 0.00008 2.32136 R4 2.47272 0.00075 0.00028 -0.00007 0.00021 2.47293 R5 2.84284 -0.00007 -0.00034 0.00003 -0.00031 2.84253 R6 2.32127 0.00078 0.00010 -0.00002 0.00008 2.32136 R7 2.47274 0.00073 0.00029 -0.00012 0.00017 2.47292 R8 2.05343 0.00001 0.00004 -0.00002 0.00002 2.05345 R9 2.06294 -0.00000 -0.00003 0.00003 -0.00000 2.06293 R10 2.06294 -0.00000 -0.00003 0.00003 -0.00000 2.06293 R11 2.88657 0.00150 -0.00094 -0.00019 -0.00113 2.88544 R12 1.91954 0.00176 0.00030 0.00034 0.00063 1.92017 R13 2.88655 0.00150 -0.00094 -0.00023 -0.00117 2.88537 R14 2.05343 0.00001 0.00003 -0.00000 0.00003 2.05346 R15 2.06294 -0.00000 -0.00003 0.00003 -0.00001 2.06293 R16 2.06294 -0.00000 -0.00003 0.00003 -0.00001 2.06293 R17 1.91950 0.00178 0.00029 0.00039 0.00068 1.92017 A1 2.11943 0.00094 0.00019 -0.00001 0.00018 2.11961 A2 1.97814 0.00088 -0.00005 0.00002 -0.00003 1.97811 A3 2.18562 -0.00182 -0.00014 -0.00001 -0.00015 2.18546 A4 2.11944 0.00094 0.00018 -0.00000 0.00018 2.11962 A5 1.97820 0.00086 -0.00004 -0.00009 -0.00013 1.97807 A6 2.18555 -0.00180 -0.00015 0.00009 -0.00005 2.18549 A7 1.92315 0.00002 0.00006 0.00009 0.00015 1.92330 A8 1.91157 -0.00000 -0.00007 0.00003 -0.00004 1.91153 A9 1.91157 -0.00000 -0.00007 0.00003 -0.00004 1.91153 A10 1.92276 -0.00001 -0.00000 -0.00004 -0.00004 1.92271 A11 1.92276 -0.00001 -0.00000 -0.00004 -0.00004 1.92271 A12 1.87132 0.00000 0.00008 -0.00008 0.00000 1.87133 A13 2.16528 0.00037 -0.00095 0.00010 -0.00084 2.16444 A14 1.93536 0.00079 0.00025 -0.00012 0.00013 1.93550 A15 1.92312 0.00003 0.00004 0.00017 0.00020 1.92332 A16 1.91157 -0.00001 -0.00007 0.00002 -0.00005 1.91152 A17 1.91157 -0.00001 -0.00007 0.00002 -0.00005 1.91152 A18 1.92276 -0.00001 0.00000 -0.00006 -0.00005 1.92271 A19 1.92276 -0.00001 0.00000 -0.00006 -0.00005 1.92271 A20 1.87133 0.00000 0.00009 -0.00009 -0.00000 1.87132 A21 2.16527 0.00038 -0.00090 0.00005 -0.00084 2.16442 A22 1.93526 0.00080 0.00017 0.00015 0.00032 1.93558 A23 3.13855 0.00065 0.00078 0.00006 0.00084 3.13939 A24 3.13867 0.00064 0.00092 -0.00032 0.00060 3.13927 A25 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14160 A26 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 2.11776 0.00000 -0.00002 0.00005 0.00003 2.11779 D3 -2.11776 -0.00000 0.00002 -0.00005 -0.00003 -2.11779 D4 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D5 -1.02383 0.00000 -0.00002 0.00005 0.00003 -1.02380 D6 1.02383 -0.00000 0.00002 -0.00005 -0.00003 1.02380 D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 2.11777 0.00000 -0.00001 0.00003 0.00002 2.11779 D13 -2.11777 -0.00000 0.00001 -0.00003 -0.00002 -2.11779 D14 3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D15 -1.02383 0.00000 -0.00001 0.00003 0.00002 -1.02381 D16 1.02383 -0.00000 0.00001 -0.00003 -0.00002 1.02381 D17 3.14159 -0.00000 -0.00000 0.00000 0.00000 -3.14159 D18 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D22 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001267 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-2.610371D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.7 -DE/DX = 0.0079 ! ! R2 R(1,10) 1.5044 -DE/DX = -0.0001 ! ! R3 R(1,14) 1.2284 -DE/DX = 0.0008 ! ! R4 R(1,15) 1.3085 -DE/DX = 0.0007 ! ! R5 R(2,3) 1.5044 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.2284 -DE/DX = 0.0008 ! ! R7 R(2,8) 1.3085 -DE/DX = 0.0007 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5275 -DE/DX = 0.0015 ! ! R12 R(8,9) 1.0158 -DE/DX = 0.0018 ! ! R13 R(9,14) 1.5275 -DE/DX = 0.0015 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0917 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0158 -DE/DX = 0.0018 ! ! A1 A(10,1,14) 121.4344 -DE/DX = 0.0009 ! ! A2 A(10,1,15) 113.339 -DE/DX = 0.0009 ! ! A3 A(14,1,15) 125.2266 -DE/DX = -0.0018 ! ! A4 A(3,2,7) 121.4347 -DE/DX = 0.0009 ! ! A5 A(3,2,8) 113.3426 -DE/DX = 0.0009 ! ! A6 A(7,2,8) 125.2226 -DE/DX = -0.0018 ! ! A7 A(2,3,4) 110.1886 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5247 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5247 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1658 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1658 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2188 -DE/DX = 0.0 ! ! A13 A(2,7,16) 124.0615 -DE/DX = 0.0004 ! ! A14 A(2,8,9) 110.8881 -DE/DX = 0.0008 ! ! A15 A(1,10,11) 110.1867 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.525 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.525 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1662 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1662 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2192 -DE/DX = 0.0 ! ! A21 A(1,14,9) 124.0608 -DE/DX = 0.0004 ! ! A22 A(1,15,16) 110.882 -DE/DX = 0.0008 ! ! A23 L(8,9,14,7,-1) 179.8258 -DE/DX = 0.0006 ! ! A24 L(7,16,15,9,-1) 179.8325 -DE/DX = 0.0006 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.3387 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.3387 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.6613 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.6613 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.3391 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.3391 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.6609 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.6609 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00827860 RMS(Int)= 0.00377303 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00377303 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00377303 Iteration 1 RMS(Cart)= 0.00238330 RMS(Int)= 0.00108626 Iteration 2 RMS(Cart)= 0.00068618 RMS(Int)= 0.00119242 Iteration 3 RMS(Cart)= 0.00019756 RMS(Int)= 0.00125747 Iteration 4 RMS(Cart)= 0.00005688 RMS(Int)= 0.00127850 Iteration 5 RMS(Cart)= 0.00001638 RMS(Int)= 0.00128473 Iteration 6 RMS(Cart)= 0.00000472 RMS(Int)= 0.00128653 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00128706 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003897 0.000002 -0.014983 2 6 0 0.003810 0.000002 3.715009 3 6 0 0.025850 -0.000004 5.219051 4 1 0 -0.988366 -0.000006 5.609119 5 1 0 0.566288 -0.878782 5.575974 6 1 0 0.566287 0.878772 5.575980 7 8 0 -1.051960 0.000003 3.080950 8 8 0 1.196329 0.000005 3.170118 9 1 0 1.137040 0.000010 2.149671 10 6 0 -0.025885 -0.000004 -1.519035 11 1 0 0.988338 -0.000006 -1.909090 12 1 0 -0.566315 -0.878780 -1.875970 13 1 0 -0.566314 0.878771 -1.875977 14 8 0 1.051853 0.000003 0.619109 15 8 0 -1.196423 0.000005 0.529908 16 1 0 -1.137216 0.000009 1.550360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.234118 1.504204 0.000000 4 H 5.709614 2.138239 1.086641 0.000000 5 H 5.688248 2.133502 1.091658 1.786140 0.000000 6 H 5.688252 2.133502 1.091658 1.786140 1.757553 7 O 3.268522 1.231536 2.394400 2.528969 3.100989 8 O 3.403735 1.311110 2.359692 3.274388 2.637680 9 H 2.446929 1.932484 3.264328 4.060189 3.582957 10 C 1.504213 5.234128 6.738285 7.192840 7.173707 11 H 2.138264 5.709622 7.192828 7.773726 7.548281 12 H 2.133506 5.688264 7.173719 7.548306 7.537524 13 H 2.133506 5.688269 7.173725 7.548314 7.739725 14 O 1.231535 3.268484 4.712977 5.390982 5.057523 15 O 1.311116 3.403737 4.845824 5.083470 5.416843 16 H 1.932540 2.446967 3.848639 4.061487 4.458673 6 7 8 9 10 6 H 0.000000 7 O 3.100989 0.000000 8 O 2.637680 2.250057 0.000000 9 H 3.582957 2.378866 1.022168 0.000000 10 C 7.173713 4.713034 4.845819 3.848610 0.000000 11 H 7.548288 5.391040 5.083465 4.061483 1.086642 12 H 7.739725 5.057585 5.416843 4.458641 1.091657 13 H 7.537537 5.057589 5.416846 4.458641 1.091657 14 O 5.057527 3.238316 2.555097 1.532931 2.394406 15 O 5.416846 2.555129 3.563141 2.840542 2.359731 16 H 4.458673 1.532963 2.840607 2.351896 3.264390 11 12 13 14 15 11 H 0.000000 12 H 1.786138 0.000000 13 H 1.786138 1.757551 0.000000 14 O 2.528996 3.100992 3.100992 0.000000 15 O 3.274430 2.637717 2.637717 2.250044 0.000000 16 H 4.060267 3.583007 3.583007 2.378918 1.022168 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6272472 0.9218514 0.7998975 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5616573827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000653 0.000004 0.000015 Rot= 1.000000 -0.000000 0.000096 0.000000 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) = -458.364266868 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001071302 -0.000000022 -0.003410814 2 6 -0.001071587 -0.000000017 0.003422679 3 6 0.000095528 -0.000000024 -0.000786805 4 1 -0.000019513 -0.000000003 -0.000098790 5 1 -0.000009296 -0.000014074 -0.000074889 6 1 -0.000009297 0.000014073 -0.000074899 7 8 0.002140471 0.000000115 0.003162607 8 8 -0.000775202 0.000000237 -0.001151004 9 1 -0.000649989 -0.000000337 0.003778332 10 6 -0.000100588 -0.000000017 0.000792048 11 1 0.000019085 0.000000000 0.000102167 12 1 0.000008830 -0.000014519 0.000074606 13 1 0.000008831 0.000014520 0.000074612 14 8 -0.002138700 0.000000139 -0.003167307 15 8 0.000768274 0.000000165 0.001138473 16 1 0.000661849 -0.000000237 -0.003781016 ------------------------------------------------------------------- Cartesian Forces: Max 0.003781016 RMS 0.001364647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002755536 RMS 0.000826550 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00527 0.00743 0.00743 0.01218 0.01717 Eigenvalues --- 0.01906 0.01965 0.03106 0.03451 0.03476 Eigenvalues --- 0.05301 0.07353 0.07354 0.07579 0.07610 Eigenvalues --- 0.09838 0.11686 0.13033 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16102 0.16485 0.21411 Eigenvalues --- 0.23882 0.25046 0.32212 0.32666 0.34632 Eigenvalues --- 0.34632 0.34632 0.34663 0.35194 0.35199 Eigenvalues --- 0.44784 0.47211 0.52870 0.60128 0.88823 Eigenvalues --- 0.889751000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.49239121D-04 EMin= 5.27286072D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00637730 RMS(Int)= 0.00002099 Iteration 2 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Iteration 1 RMS(Cart)= 0.00000386 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00264 0.00000 0.00000 0.00000 7.04868 R2 2.84255 -0.00104 0.00000 -0.00204 -0.00204 2.84051 R3 2.32726 -0.00217 0.00000 -0.00483 -0.00482 2.32245 R4 2.47765 -0.00111 0.00000 -0.00222 -0.00221 2.47544 R5 2.84253 -0.00103 0.00000 -0.00188 -0.00188 2.84065 R6 2.32727 -0.00217 0.00000 -0.00488 -0.00487 2.32240 R7 2.47764 -0.00110 0.00000 -0.00204 -0.00203 2.47561 R8 2.05345 -0.00002 0.00000 -0.00009 -0.00009 2.05337 R9 2.06293 -0.00002 0.00000 0.00003 0.00003 2.06296 R10 2.06293 -0.00002 0.00000 0.00003 0.00003 2.06296 R11 2.89688 0.00276 0.00000 0.02009 0.02011 2.91699 R12 1.93162 -0.00098 0.00000 -0.00816 -0.00814 1.92347 R13 2.89682 0.00276 0.00000 0.02050 0.02051 2.91733 R14 2.05346 -0.00002 0.00000 -0.00011 -0.00011 2.05334 R15 2.06293 -0.00002 0.00000 0.00004 0.00004 2.06297 R16 2.06293 -0.00002 0.00000 0.00004 0.00004 2.06297 R17 1.93162 -0.00098 0.00000 -0.00835 -0.00833 1.92329 A1 2.12628 0.00065 0.00000 -0.00075 -0.00074 2.12554 A2 1.98477 0.00050 0.00000 -0.00234 -0.00233 1.98245 A3 2.17213 -0.00115 0.00000 0.00309 0.00307 2.17520 A4 2.12628 0.00065 0.00000 -0.00071 -0.00070 2.12558 A5 1.98474 0.00051 0.00000 -0.00184 -0.00183 1.98292 A6 2.17216 -0.00116 0.00000 0.00255 0.00253 2.17469 A7 1.92330 -0.00012 0.00000 -0.00059 -0.00059 1.92271 A8 1.91153 -0.00007 0.00000 -0.00035 -0.00035 1.91118 A9 1.91153 -0.00007 0.00000 -0.00035 -0.00035 1.91118 A10 1.92271 0.00008 0.00000 0.00044 0.00044 1.92316 A11 1.92271 0.00008 0.00000 0.00044 0.00044 1.92316 A12 1.87133 0.00009 0.00000 0.00042 0.00042 1.87175 A13 2.16728 0.00016 0.00000 0.00934 0.00934 2.17662 A14 1.94136 -0.00004 0.00000 -0.01005 -0.01004 1.93132 A15 1.92332 -0.00012 0.00000 -0.00082 -0.00082 1.92250 A16 1.91152 -0.00007 0.00000 -0.00029 -0.00029 1.91123 A17 1.91152 -0.00007 0.00000 -0.00029 -0.00029 1.91123 A18 1.92271 0.00009 0.00000 0.00049 0.00049 1.92320 A19 1.92271 0.00009 0.00000 0.00049 0.00049 1.92320 A20 1.87132 0.00009 0.00000 0.00044 0.00044 1.87177 A21 2.16726 0.00015 0.00000 0.00927 0.00928 2.17654 A22 1.94144 -0.00005 0.00000 -0.01100 -0.01099 1.93044 A23 3.14403 0.00104 0.00000 -0.00223 -0.00223 3.14180 A24 3.14390 0.00105 0.00000 -0.00097 -0.00096 3.14295 A25 3.14160 -0.00000 0.00000 -0.00008 -0.00008 3.14152 A26 3.14159 0.00000 0.00000 0.00006 0.00006 3.14165 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11779 -0.00001 0.00000 -0.00010 -0.00010 2.11769 D3 -2.11779 0.00001 0.00000 0.00010 0.00010 -2.11769 D4 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -1.02380 -0.00001 0.00000 -0.00010 -0.00010 -1.02390 D6 1.02380 0.00001 0.00000 0.00010 0.00010 1.02390 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D10 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11779 -0.00001 0.00000 -0.00005 -0.00005 2.11774 D13 -2.11779 0.00001 0.00000 0.00005 0.00005 -2.11774 D14 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -1.02381 -0.00001 0.00000 -0.00005 -0.00005 -1.02386 D16 1.02381 0.00001 0.00000 0.00005 0.00005 1.02386 D17 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.002446 0.000450 NO RMS Force 0.000735 0.000300 NO Maximum Displacement 0.021675 0.001800 NO RMS Displacement 0.006390 0.001200 NO Predicted change in Energy=-7.497867D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009209 -0.000014 -0.014939 2 6 0 0.009312 -0.000014 3.715015 3 6 0 0.026301 0.000029 5.218125 4 1 0 -0.989401 0.000045 5.604178 5 1 0 0.565560 -0.878888 5.576529 6 1 0 0.565570 0.878959 5.576479 7 8 0 -1.042573 -0.000026 3.079496 8 8 0 1.203656 -0.000036 3.176744 9 1 0 1.139679 -0.000072 2.160898 10 6 0 -0.026776 0.000029 -1.517969 11 1 0 0.988848 0.000047 -1.904193 12 1 0 -0.566124 -0.878899 -1.876224 13 1 0 -0.566137 0.878969 -1.876173 14 8 0 1.042966 -0.000025 0.620145 15 8 0 -1.203517 -0.000038 0.523194 16 1 0 -1.138738 -0.000065 1.538890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.233185 1.503207 0.000000 4 H 5.703968 2.136905 1.086595 0.000000 5 H 5.689226 2.132385 1.091672 1.786391 0.000000 6 H 5.689193 2.132385 1.091672 1.786391 1.757847 7 O 3.262418 1.228961 2.390863 2.525241 3.097364 8 O 3.414364 1.310036 2.356566 3.271381 2.634106 9 H 2.460531 1.921720 3.253652 4.048352 3.573299 10 C 1.503133 5.233108 6.736304 7.186906 7.173232 11 H 2.136680 5.703945 7.187066 7.764606 7.544064 12 H 2.132363 5.689070 7.173094 7.543747 7.538185 13 H 2.132363 5.689037 7.173046 7.543694 7.740385 14 O 1.228985 3.262922 4.709037 5.382481 5.056289 15 O 1.309946 3.414480 4.853332 5.085493 5.425698 16 H 1.920994 2.460394 3.859286 4.068030 4.469842 6 7 8 9 10 6 H 0.000000 7 O 3.097363 0.000000 8 O 2.634106 2.248333 0.000000 9 H 3.573302 2.367709 1.017859 0.000000 10 C 7.173185 4.708347 4.853277 3.859363 0.000000 11 H 7.544012 5.381806 5.085476 4.067889 1.086582 12 H 7.740386 5.055550 5.425588 4.469950 1.091676 13 H 7.538089 5.055520 5.425569 4.469952 1.091676 14 O 5.056260 3.224575 2.561644 1.543786 2.390791 15 O 5.425679 2.561364 3.582710 2.858783 2.356070 16 H 4.469841 1.543605 2.858212 2.361795 3.252821 11 12 13 14 15 11 H 0.000000 12 H 1.786411 0.000000 13 H 1.786411 1.757867 0.000000 14 O 2.524918 3.097329 3.097329 0.000000 15 O 3.270883 2.633605 2.633604 2.248574 0.000000 16 H 4.047399 3.572567 3.572566 2.367261 1.017759 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6348366 0.9212928 0.7996326 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.7166188639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.002643 -0.000025 -0.000076 Rot= 1.000000 0.000000 -0.000394 -0.000000 Ang= 0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364357390 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827622 0.000000159 -0.006693616 2 6 -0.000788093 0.000000160 0.006495597 3 6 0.000157460 0.000000209 -0.000130561 4 1 0.000002155 0.000000022 0.000013342 5 1 -0.000015833 0.000017517 0.000038539 6 1 -0.000015823 -0.000017503 0.000038625 7 8 -0.000031000 -0.000000838 0.001143426 8 8 0.000303052 -0.000001691 -0.001671849 9 1 0.000084880 0.000002334 0.002118312 10 6 -0.000092450 0.000000165 0.000079446 11 1 0.000000055 0.000000004 -0.000047685 12 1 0.000019508 0.000020050 -0.000035572 13 1 0.000019501 -0.000020051 -0.000035631 14 8 -0.000034319 -0.000000993 -0.001082251 15 8 -0.000227847 -0.000001175 0.001794426 16 1 -0.000208868 0.000001631 -0.002024548 ------------------------------------------------------------------- Cartesian Forces: Max 0.006693616 RMS 0.001483571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004544242 RMS 0.000745094 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.05D-05 DEPred=-7.50D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 5.0454D-01 1.1438D-01 Trust test= 1.21D+00 RLast= 3.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00529 0.00743 0.00743 0.01219 0.01720 Eigenvalues --- 0.01909 0.01964 0.03111 0.03332 0.03480 Eigenvalues --- 0.05326 0.07359 0.07361 0.07583 0.07614 Eigenvalues --- 0.08633 0.11685 0.12186 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16059 0.16575 0.21428 Eigenvalues --- 0.23608 0.25048 0.32016 0.32222 0.34632 Eigenvalues --- 0.34632 0.34632 0.34653 0.35197 0.35199 Eigenvalues --- 0.43430 0.44809 0.57546 0.60152 0.88941 Eigenvalues --- 0.915011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.78929383D-05 EMin= 5.28927868D-03 Quartic linear search produced a step of 0.25539. Iteration 1 RMS(Cart)= 0.00179440 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000208 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Iteration 1 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00454 0.00000 0.00000 -0.00000 7.04868 R2 2.84051 0.00004 -0.00052 0.00063 0.00011 2.84062 R3 2.32245 0.00018 -0.00123 -0.00063 -0.00186 2.32058 R4 2.47544 0.00117 -0.00056 0.00145 0.00089 2.47633 R5 2.84065 -0.00004 -0.00048 0.00032 -0.00016 2.84049 R6 2.32240 0.00020 -0.00124 -0.00055 -0.00179 2.32060 R7 2.47561 0.00104 -0.00052 0.00115 0.00064 2.47625 R8 2.05337 0.00000 -0.00002 0.00001 -0.00001 2.05335 R9 2.06296 -0.00001 0.00001 -0.00000 0.00000 2.06296 R10 2.06296 -0.00001 0.00001 -0.00000 0.00000 2.06296 R11 2.91699 0.00173 0.00514 0.00607 0.01121 2.92820 R12 1.92347 -0.00038 -0.00208 -0.00365 -0.00572 1.91775 R13 2.91733 0.00174 0.00524 0.00564 0.01088 2.92822 R14 2.05334 0.00002 -0.00003 0.00006 0.00003 2.05338 R15 2.06297 -0.00001 0.00001 -0.00002 -0.00001 2.06295 R16 2.06297 -0.00001 0.00001 -0.00002 -0.00001 2.06295 R17 1.92329 -0.00030 -0.00213 -0.00326 -0.00539 1.91790 A1 2.12554 0.00067 -0.00019 -0.00025 -0.00044 2.12510 A2 1.98245 0.00053 -0.00059 -0.00097 -0.00156 1.98088 A3 2.17520 -0.00121 0.00078 0.00123 0.00201 2.17720 A4 2.12558 0.00067 -0.00018 -0.00028 -0.00045 2.12513 A5 1.98292 0.00038 -0.00047 -0.00178 -0.00225 1.98067 A6 2.17469 -0.00106 0.00065 0.00206 0.00270 2.17739 A7 1.92271 -0.00001 -0.00015 0.00031 0.00016 1.92288 A8 1.91118 0.00006 -0.00009 0.00052 0.00043 1.91161 A9 1.91118 0.00006 -0.00009 0.00052 0.00043 1.91161 A10 1.92316 -0.00003 0.00011 -0.00045 -0.00034 1.92282 A11 1.92316 -0.00003 0.00011 -0.00045 -0.00034 1.92282 A12 1.87175 -0.00004 0.00011 -0.00046 -0.00035 1.87140 A13 2.17662 -0.00038 0.00239 -0.00339 -0.00100 2.17561 A14 1.93132 0.00095 -0.00256 0.00201 -0.00055 1.93077 A15 1.92250 0.00004 -0.00021 0.00074 0.00053 1.92303 A16 1.91123 0.00004 -0.00007 0.00042 0.00035 1.91158 A17 1.91123 0.00004 -0.00007 0.00042 0.00035 1.91158 A18 1.92320 -0.00005 0.00013 -0.00055 -0.00042 1.92278 A19 1.92320 -0.00005 0.00013 -0.00055 -0.00042 1.92278 A20 1.87177 -0.00004 0.00011 -0.00051 -0.00040 1.87137 A21 2.17654 -0.00030 0.00237 -0.00358 -0.00121 2.17533 A22 1.93044 0.00107 -0.00281 0.00391 0.00111 1.93155 A23 3.14180 0.00051 -0.00057 0.00020 -0.00037 3.14143 A24 3.14295 0.00040 -0.00024 -0.00244 -0.00268 3.14026 A25 3.14152 0.00000 -0.00002 0.00044 0.00042 3.14194 A26 3.14165 -0.00000 0.00002 -0.00034 -0.00033 3.14132 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.11769 -0.00000 -0.00003 0.00006 0.00004 2.11773 D3 -2.11769 0.00000 0.00003 -0.00006 -0.00004 -2.11773 D4 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D5 -1.02390 -0.00000 -0.00003 0.00006 0.00004 -1.02387 D6 1.02390 0.00000 0.00003 -0.00006 -0.00004 1.02386 D7 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 2.11774 -0.00001 -0.00001 -0.00003 -0.00004 2.11770 D13 -2.11774 0.00001 0.00001 0.00003 0.00004 -2.11770 D14 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -1.02386 -0.00001 -0.00001 -0.00003 -0.00004 -1.02390 D16 1.02386 0.00001 0.00001 0.00002 0.00004 1.02389 D17 3.14159 -0.00000 -0.00000 0.00002 0.00002 -3.14158 D18 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 D19 3.14158 0.00000 -0.00000 0.00005 0.00005 -3.14155 D20 -0.00001 0.00000 -0.00000 0.00005 0.00005 0.00004 D21 -0.00001 0.00000 -0.00000 0.00009 0.00008 0.00007 D22 -0.00001 0.00000 -0.00000 0.00008 0.00008 0.00006 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.007995 0.001800 NO RMS Displacement 0.001794 0.001200 NO Predicted change in Energy=-1.815901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008289 0.000071 -0.014969 2 6 0 0.008189 0.000069 3.714994 3 6 0 0.026782 -0.000142 5.217999 4 1 0 -0.988438 -0.000227 5.605299 5 1 0 0.566344 -0.878988 5.576124 6 1 0 0.566292 0.878634 5.576372 7 8 0 -1.043848 0.000126 3.081566 8 8 0 1.203474 0.000181 3.177992 9 1 0 1.140323 0.000359 2.165129 10 6 0 -0.026627 -0.000142 -1.518049 11 1 0 0.988610 -0.000235 -1.905338 12 1 0 -0.566164 -0.878973 -1.876232 13 1 0 -0.566100 0.878626 -1.876484 14 8 0 1.043648 0.000123 0.618603 15 8 0 -1.203591 0.000193 0.522099 16 1 0 -1.141184 0.000325 1.535088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.233086 1.503120 0.000000 4 H 5.705095 2.136942 1.086588 0.000000 5 H 5.688873 2.132623 1.091673 1.786174 0.000000 6 H 5.689035 2.132624 1.091673 1.786174 1.757622 7 O 3.265106 1.228011 2.389685 2.524341 3.096510 8 O 3.415169 1.310373 2.355044 3.270520 2.632472 9 H 2.464171 1.919325 3.249614 4.045541 3.568976 10 C 1.503191 5.233158 6.736259 7.187988 7.172954 11 H 2.137125 5.705204 7.187979 7.766492 7.544720 12 H 2.132661 5.688972 7.173008 7.544788 7.537917 13 H 2.132662 5.689138 7.173244 7.545053 7.740348 14 O 1.228000 3.264937 4.710463 5.384841 5.057437 15 O 1.310416 3.415111 4.854410 5.087751 5.426674 16 H 1.919929 2.464355 3.863674 4.073076 4.474238 6 7 8 9 10 6 H 0.000000 7 O 3.096511 0.000000 8 O 2.632471 2.249389 0.000000 9 H 3.568958 2.368641 1.014831 0.000000 10 C 7.173187 4.710753 4.854477 3.863621 0.000000 11 H 7.544982 5.385174 5.087870 4.073293 1.086600 12 H 7.740346 5.057743 5.426760 4.474139 1.091668 13 H 7.538393 5.057891 5.426858 4.474133 1.091668 14 O 5.057581 3.228595 2.564375 1.549545 2.389721 15 O 5.426769 2.564447 3.584373 2.862426 2.355302 16 H 4.474246 1.549538 2.862963 2.366902 3.250212 11 12 13 14 15 11 H 0.000000 12 H 1.786155 0.000000 13 H 1.786155 1.757599 0.000000 14 O 2.524541 3.096531 3.096532 0.000000 15 O 3.270810 2.632725 2.632725 2.249310 0.000000 16 H 4.046301 3.569443 3.569448 2.369269 1.014909 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6303765 0.9208669 0.7992198 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.6739704039 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000126 0.000130 0.000103 Rot= 1.000000 -0.000000 0.000034 0.000001 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) = -458.364381992 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000407730 -0.000000632 -0.007699661 2 6 -0.000417791 -0.000000917 0.007794470 3 6 0.000124851 -0.000001089 0.000148305 4 1 -0.000016688 -0.000000118 0.000000958 5 1 -0.000005963 0.000002592 0.000012617 6 1 -0.000006010 -0.000002660 0.000012177 7 8 -0.000335193 0.000004240 0.000263716 8 8 0.000287204 0.000008237 -0.000906252 9 1 0.000157148 -0.000011312 0.000749483 10 6 -0.000162379 -0.000000930 -0.000113695 11 1 0.000014067 -0.000000022 0.000023725 12 1 0.000003057 -0.000000243 -0.000013696 13 1 0.000003089 0.000000249 -0.000013350 14 8 0.000347357 0.000004900 -0.000275411 15 8 -0.000356065 0.000005620 0.000843314 16 1 -0.000044414 -0.000007915 -0.000826700 ------------------------------------------------------------------- Cartesian Forces: Max 0.007794470 RMS 0.001606305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005425241 RMS 0.000819524 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.46D-05 DEPred=-1.82D-05 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 5.0454D-01 5.5841D-02 Trust test= 1.35D+00 RLast= 1.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00529 0.00743 0.00743 0.01222 0.01723 Eigenvalues --- 0.01912 0.01964 0.03112 0.03479 0.03665 Eigenvalues --- 0.05380 0.06472 0.07355 0.07356 0.07580 Eigenvalues --- 0.07613 0.11625 0.11774 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16041 0.16579 0.21608 Eigenvalues --- 0.22524 0.25091 0.32165 0.32478 0.34632 Eigenvalues --- 0.34632 0.34632 0.34647 0.35186 0.35200 Eigenvalues --- 0.39771 0.44819 0.57759 0.60218 0.88950 Eigenvalues --- 0.942531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32674876D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.53180 -0.53180 Iteration 1 RMS(Cart)= 0.00239775 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000590 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00543 -0.00000 0.00000 0.00000 7.04868 R2 2.84062 0.00012 0.00006 0.00014 0.00020 2.84082 R3 2.32058 0.00074 -0.00099 0.00036 -0.00062 2.31996 R4 2.47633 0.00104 0.00047 0.00042 0.00090 2.47722 R5 2.84049 0.00018 -0.00009 0.00049 0.00041 2.84089 R6 2.32060 0.00073 -0.00095 0.00029 -0.00066 2.31995 R7 2.47625 0.00111 0.00034 0.00070 0.00104 2.47728 R8 2.05335 0.00002 -0.00001 0.00006 0.00006 2.05341 R9 2.06296 -0.00000 0.00000 0.00001 0.00001 2.06297 R10 2.06296 -0.00000 0.00000 0.00001 0.00001 2.06297 R11 2.92820 0.00132 0.00596 -0.00032 0.00564 2.93385 R12 1.91775 0.00055 -0.00304 -0.00014 -0.00318 1.91457 R13 2.92822 0.00131 0.00579 0.00002 0.00581 2.93403 R14 2.05338 0.00000 0.00002 0.00000 0.00002 2.05339 R15 2.06295 0.00000 -0.00001 0.00003 0.00002 2.06298 R16 2.06295 0.00000 -0.00001 0.00003 0.00002 2.06298 R17 1.91790 0.00050 -0.00286 -0.00049 -0.00336 1.91454 A1 2.12510 0.00075 -0.00023 0.00038 0.00014 2.12524 A2 1.98088 0.00044 -0.00083 -0.00108 -0.00191 1.97897 A3 2.17720 -0.00119 0.00107 0.00070 0.00177 2.17897 A4 2.12513 0.00074 -0.00024 0.00035 0.00011 2.12524 A5 1.98067 0.00052 -0.00119 -0.00036 -0.00156 1.97911 A6 2.17739 -0.00127 0.00144 0.00001 0.00145 2.17884 A7 1.92288 -0.00002 0.00009 -0.00010 -0.00001 1.92286 A8 1.91161 0.00002 0.00023 0.00001 0.00024 1.91185 A9 1.91161 0.00002 0.00023 0.00001 0.00024 1.91185 A10 1.92282 -0.00001 -0.00018 0.00001 -0.00017 1.92265 A11 1.92282 -0.00001 -0.00018 0.00001 -0.00017 1.92265 A12 1.87140 -0.00001 -0.00019 0.00007 -0.00012 1.87128 A13 2.17561 -0.00013 -0.00053 -0.00402 -0.00456 2.17106 A14 1.93077 0.00097 -0.00029 0.00275 0.00246 1.93323 A15 1.92303 -0.00005 0.00028 -0.00056 -0.00027 1.92276 A16 1.91158 0.00003 0.00019 0.00010 0.00029 1.91187 A17 1.91158 0.00003 0.00019 0.00010 0.00028 1.91186 A18 1.92278 0.00001 -0.00023 0.00012 -0.00011 1.92267 A19 1.92278 0.00001 -0.00023 0.00012 -0.00010 1.92267 A20 1.87137 -0.00001 -0.00021 0.00013 -0.00008 1.87130 A21 2.17533 -0.00016 -0.00064 -0.00356 -0.00420 2.17113 A22 1.93155 0.00089 0.00059 0.00071 0.00130 1.93285 A23 3.14143 0.00040 -0.00020 0.00022 0.00002 3.14145 A24 3.14026 0.00049 -0.00143 0.00319 0.00176 3.14203 A25 3.14194 -0.00001 0.00022 -0.00256 -0.00234 3.13960 A26 3.14132 0.00001 -0.00017 0.00202 0.00184 3.14316 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 2.11773 -0.00001 0.00002 -0.00014 -0.00012 2.11761 D3 -2.11773 0.00001 -0.00002 0.00014 0.00012 -2.11761 D4 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D5 -1.02387 -0.00001 0.00002 -0.00013 -0.00011 -1.02398 D6 1.02386 0.00001 -0.00002 0.00015 0.00013 1.02399 D7 3.14158 0.00000 -0.00001 0.00011 0.00010 -3.14151 D8 -0.00001 0.00000 -0.00001 0.00010 0.00009 0.00008 D9 3.14158 -0.00000 -0.00001 0.00007 0.00006 -3.14154 D10 -0.00001 -0.00000 -0.00001 0.00008 0.00008 0.00006 D11 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D12 2.11770 -0.00001 -0.00002 -0.00004 -0.00006 2.11763 D13 -2.11770 0.00001 0.00002 0.00005 0.00007 -2.11762 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02390 -0.00001 -0.00002 -0.00004 -0.00006 -1.02395 D16 1.02389 0.00001 0.00002 0.00006 0.00008 1.02397 D17 -3.14158 0.00000 0.00001 -0.00009 -0.00008 3.14152 D18 0.00001 -0.00000 0.00001 -0.00010 -0.00009 -0.00008 D19 -3.14155 -0.00000 0.00002 -0.00029 -0.00027 3.14136 D20 0.00004 -0.00000 0.00002 -0.00029 -0.00026 -0.00023 D21 0.00007 -0.00000 0.00004 -0.00051 -0.00047 -0.00040 D22 0.00006 -0.00000 0.00004 -0.00047 -0.00043 -0.00037 Item Value Threshold Converged? Maximum Force 0.000662 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.006826 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-6.636860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005586 -0.000405 -0.014982 2 6 0 0.005559 -0.000391 3.715001 3 6 0 0.026742 0.000813 5.218188 4 1 0 -0.987844 0.001295 5.607230 5 1 0 0.566646 -0.877765 5.576465 6 1 0 0.566940 0.879786 5.575048 7 8 0 -1.047197 -0.000718 3.083449 8 8 0 1.201258 -0.001034 3.177579 9 1 0 1.140535 -0.002054 2.166252 10 6 0 -0.026972 0.000811 -1.518124 11 1 0 0.987594 0.001339 -1.907196 12 1 0 -0.566869 -0.877793 -1.876357 13 1 0 -0.567233 0.879775 -1.874923 14 8 0 1.047260 -0.000702 0.616437 15 8 0 -1.201258 -0.001099 0.522420 16 1 0 -1.140156 -0.001857 1.533709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.233269 1.503336 0.000000 4 H 5.707372 2.137144 1.086618 0.000000 5 H 5.688716 2.132991 1.091677 1.786094 0.000000 6 H 5.687789 2.132986 1.091676 1.786095 1.757551 7 O 3.268826 1.227662 2.389656 2.524480 3.096584 8 O 3.413050 1.310923 2.354480 3.270379 2.631738 9 H 2.464016 1.920104 3.248824 4.046028 3.567320 10 C 1.503295 5.233227 6.736526 7.189851 7.173387 11 H 2.137027 5.707319 7.189877 7.769746 7.546867 12 H 2.132971 5.688655 7.173345 7.546793 7.538528 13 H 2.132967 5.687710 7.172001 7.545281 7.739368 14 O 1.227670 3.268982 4.713552 5.389775 5.059853 15 O 1.310890 3.413060 4.853681 5.089287 5.425624 16 H 1.919816 2.463879 3.864847 4.076369 4.474848 6 7 8 9 10 6 H 0.000000 7 O 3.096577 0.000000 8 O 2.631741 2.250424 0.000000 9 H 3.567428 2.372219 1.013149 0.000000 10 C 7.172058 4.713315 4.853677 3.864933 0.000000 11 H 7.545368 5.389518 5.089262 4.076319 1.086610 12 H 7.739382 5.059609 5.425610 4.474911 1.091680 13 H 7.535809 5.058763 5.425049 4.474951 1.091680 14 O 5.059030 3.236185 2.565768 1.552620 2.389629 15 O 5.425082 2.565658 3.580774 2.861149 2.354310 16 H 4.474806 1.552525 2.860861 2.366782 3.248519 11 12 13 14 15 11 H 0.000000 12 H 1.786107 0.000000 13 H 1.786107 1.757568 0.000000 14 O 2.524338 3.096565 3.096563 0.000000 15 O 3.270185 2.631572 2.631574 2.250482 0.000000 16 H 4.045634 3.567137 3.567112 2.371956 1.013133 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6253456 0.9206363 0.7989444 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.6171438044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001110 -0.000726 -0.000062 Rot= 1.000000 0.000001 0.000154 -0.000008 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364389195 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067173 0.000003596 -0.008259072 2 6 -0.000057834 0.000005426 0.008201166 3 6 0.000054315 0.000006287 0.000148145 4 1 -0.000010253 0.000000676 -0.000011887 5 1 -0.000004106 -0.000000041 -0.000015358 6 1 -0.000003829 0.000000402 -0.000012793 7 8 -0.000179479 -0.000024449 -0.000063423 8 8 0.000147906 -0.000046299 -0.000095508 9 1 0.000015587 0.000063861 -0.000026060 10 6 -0.000031797 0.000005548 -0.000169269 11 1 0.000012269 0.000000166 -0.000004284 12 1 0.000006086 0.000002048 0.000015742 13 1 0.000005890 -0.000002098 0.000013647 14 8 0.000166928 -0.000028137 0.000080097 15 8 -0.000117935 -0.000031527 0.000147736 16 1 -0.000070920 0.000044541 0.000051122 ------------------------------------------------------------------- Cartesian Forces: Max 0.008259072 RMS 0.001681342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005875990 RMS 0.000865887 Search for a local minimum. Step number 4 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.20D-06 DEPred=-6.64D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 5.0454D-01 3.8005D-02 Trust test= 1.09D+00 RLast= 1.27D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00539 0.00743 0.00743 0.01225 0.01726 Eigenvalues --- 0.01914 0.01963 0.03111 0.03477 0.03621 Eigenvalues --- 0.05412 0.06454 0.07355 0.07356 0.07578 Eigenvalues --- 0.07610 0.10913 0.11701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16029 0.16632 0.21648 Eigenvalues --- 0.21934 0.25116 0.32266 0.32659 0.34632 Eigenvalues --- 0.34632 0.34632 0.34635 0.35159 0.35200 Eigenvalues --- 0.38815 0.44838 0.54914 0.60230 0.88965 Eigenvalues --- 0.910691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.84095397D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.52095 0.92128 -0.44223 Iteration 1 RMS(Cart)= 0.00203003 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00588 -0.00000 0.00000 0.00000 7.04868 R2 2.84082 0.00014 -0.00005 0.00025 0.00020 2.84102 R3 2.31996 0.00074 -0.00052 0.00063 0.00010 2.32006 R4 2.47722 0.00074 -0.00004 0.00030 0.00026 2.47748 R5 2.84089 0.00011 -0.00027 0.00044 0.00017 2.84107 R6 2.31995 0.00074 -0.00048 0.00059 0.00011 2.32005 R7 2.47728 0.00069 -0.00022 0.00045 0.00023 2.47752 R8 2.05341 0.00001 -0.00003 0.00005 0.00002 2.05343 R9 2.06297 -0.00001 -0.00000 -0.00001 -0.00001 2.06296 R10 2.06297 -0.00001 -0.00000 -0.00001 -0.00001 2.06296 R11 2.93385 0.00112 0.00225 -0.00224 0.00002 2.93386 R12 1.91457 0.00115 -0.00101 0.00087 -0.00014 1.91443 R13 2.93403 0.00112 0.00203 -0.00206 -0.00004 2.93399 R14 2.05339 0.00001 0.00001 0.00002 0.00002 2.05342 R15 2.06298 -0.00001 -0.00002 0.00000 -0.00001 2.06296 R16 2.06298 -0.00001 -0.00002 0.00000 -0.00001 2.06296 R17 1.91454 0.00117 -0.00077 0.00065 -0.00013 1.91442 A1 2.12524 0.00070 -0.00026 0.00032 0.00006 2.12530 A2 1.97897 0.00066 0.00022 -0.00040 -0.00018 1.97879 A3 2.17897 -0.00136 0.00004 0.00009 0.00013 2.17910 A4 2.12524 0.00070 -0.00025 0.00031 0.00005 2.12529 A5 1.97911 0.00061 -0.00025 0.00000 -0.00024 1.97887 A6 2.17884 -0.00131 0.00050 -0.00031 0.00019 2.17903 A7 1.92286 -0.00002 0.00008 -0.00012 -0.00004 1.92282 A8 1.91185 -0.00001 0.00007 -0.00009 -0.00001 1.91184 A9 1.91185 -0.00001 0.00008 -0.00008 -0.00000 1.91184 A10 1.92265 0.00001 -0.00007 0.00008 0.00001 1.92266 A11 1.92265 0.00001 -0.00007 0.00008 0.00001 1.92266 A12 1.87128 0.00002 -0.00010 0.00014 0.00004 1.87132 A13 2.17106 0.00016 0.00174 -0.00317 -0.00144 2.16962 A14 1.93323 0.00070 -0.00142 0.00219 0.00077 1.93400 A15 1.92276 0.00000 0.00037 -0.00037 -0.00000 1.92275 A16 1.91187 -0.00002 0.00002 -0.00004 -0.00002 1.91185 A17 1.91186 -0.00001 0.00002 -0.00003 -0.00001 1.91185 A18 1.92267 0.00001 -0.00014 0.00014 -0.00000 1.92267 A19 1.92267 0.00001 -0.00014 0.00014 -0.00000 1.92267 A20 1.87130 0.00001 -0.00014 0.00017 0.00004 1.87133 A21 2.17113 0.00018 0.00148 -0.00291 -0.00143 2.16969 A22 1.93285 0.00074 -0.00013 0.00102 0.00089 1.93374 A23 3.14145 0.00047 -0.00017 0.00070 0.00053 3.14198 A24 3.14203 0.00043 -0.00203 0.00240 0.00037 3.14239 A25 3.13960 0.00005 0.00130 0.00221 0.00351 3.14311 A26 3.14316 -0.00004 -0.00103 -0.00172 -0.00274 3.14042 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 2.11761 0.00000 0.00007 -0.00009 -0.00002 2.11759 D3 -2.11761 0.00000 -0.00007 0.00008 0.00001 -2.11760 D4 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D5 -1.02398 -0.00000 0.00007 -0.00009 -0.00002 -1.02400 D6 1.02399 -0.00000 -0.00008 0.00008 0.00000 1.02400 D7 -3.14151 -0.00000 -0.00006 -0.00011 -0.00016 3.14152 D8 0.00008 -0.00000 -0.00005 -0.00011 -0.00016 -0.00008 D9 -3.14154 0.00001 -0.00004 -0.00004 -0.00008 3.14157 D10 0.00006 0.00001 -0.00004 -0.00004 -0.00008 -0.00001 D11 0.00000 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 D12 2.11763 -0.00000 0.00001 -0.00005 -0.00004 2.11760 D13 -2.11762 0.00000 -0.00002 0.00002 0.00000 -2.11762 D14 -3.14158 -0.00000 -0.00001 -0.00000 -0.00001 3.14159 D15 -1.02395 -0.00000 0.00001 -0.00004 -0.00003 -1.02399 D16 1.02397 0.00000 -0.00002 0.00003 0.00001 1.02398 D17 3.14152 -0.00000 0.00005 0.00008 0.00012 -3.14154 D18 -0.00008 0.00000 0.00005 0.00006 0.00011 0.00004 D19 3.14136 0.00001 0.00015 0.00029 0.00044 -3.14138 D20 -0.00023 0.00001 0.00015 0.00030 0.00045 0.00022 D21 -0.00040 0.00000 0.00026 0.00041 0.00067 0.00027 D22 -0.00037 0.00000 0.00024 0.00037 0.00061 0.00024 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.006780 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-7.194910D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004791 0.000302 -0.014985 2 6 0 0.004742 0.000289 3.715003 3 6 0 0.026761 -0.000599 5.218269 4 1 0 -0.987633 -0.000942 5.607835 5 1 0 0.567089 -0.879536 5.575005 6 1 0 0.566893 0.878034 5.576052 7 8 0 -1.048380 0.000533 3.083949 8 8 0 1.200386 0.000742 3.177156 9 1 0 1.140131 0.001534 2.165876 10 6 0 -0.026936 -0.000598 -1.518223 11 1 0 0.987446 -0.000980 -1.907805 12 1 0 -0.567310 -0.879526 -1.874918 13 1 0 -0.567056 0.878055 -1.875980 14 8 0 1.048384 0.000521 0.615989 15 8 0 -1.200415 0.000797 0.522858 16 1 0 -1.139891 0.001375 1.534114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.233349 1.503428 0.000000 4 H 5.708072 2.137200 1.086626 0.000000 5 H 5.687631 2.133057 1.091671 1.786103 0.000000 6 H 5.688315 2.133062 1.091672 1.786103 1.757571 7 O 3.269934 1.227719 2.389822 2.524617 3.096711 8 O 3.412069 1.311047 2.354472 3.270417 2.631660 9 H 2.463129 1.920652 3.249107 4.046537 3.567467 10 C 1.503401 5.233321 6.736705 7.190524 7.172118 11 H 2.137125 5.708036 7.190538 7.770828 7.545926 12 H 2.133044 5.687577 7.172080 7.545871 7.535796 13 H 2.133048 5.688278 7.173075 7.546986 7.739030 14 O 1.227724 3.270027 4.714308 5.391094 5.059445 15 O 1.311027 3.412066 4.853128 5.089427 5.424320 16 H 1.920459 2.463019 3.864463 4.076565 4.474213 6 7 8 9 10 6 H 0.000000 7 O 3.096723 0.000000 8 O 2.631664 2.250697 0.000000 9 H 3.567373 2.373276 1.013074 0.000000 10 C 7.173099 4.714163 4.853133 3.864536 0.000000 11 H 7.547028 5.390936 5.089418 4.076542 1.086621 12 H 7.739017 5.059278 5.424304 4.474332 1.091673 13 H 7.537812 5.059902 5.424731 4.474302 1.091674 14 O 5.060048 3.238402 2.565674 1.552601 2.389806 15 O 5.424730 2.565600 3.578987 2.859662 2.354372 16 H 4.474249 1.552534 2.859455 2.365930 3.248913 11 12 13 14 15 11 H 0.000000 12 H 1.786111 0.000000 13 H 1.786111 1.757581 0.000000 14 O 2.524529 3.096703 3.096711 0.000000 15 O 3.270300 2.631562 2.631568 2.250727 0.000000 16 H 4.046279 3.567259 3.567275 2.373079 1.013066 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6241666 0.9206212 0.7989092 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.6005487394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000345 0.001069 0.000011 Rot= 1.000000 -0.000002 0.000051 0.000012 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) = -458.364389697 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016292 -0.000004883 -0.008202347 2 6 -0.000011023 -0.000006361 0.008168399 3 6 0.000025665 -0.000004269 0.000098346 4 1 -0.000005825 -0.000000570 -0.000010487 5 1 -0.000002826 -0.000000805 -0.000014679 6 1 -0.000003045 0.000000448 -0.000016600 7 8 -0.000049519 0.000019647 -0.000042238 8 8 0.000062411 0.000036945 0.000029941 9 1 -0.000011695 -0.000049782 -0.000077666 10 6 -0.000011825 -0.000003685 -0.000111627 11 1 0.000007045 -0.000000130 0.000000319 12 1 0.000004088 0.000000761 0.000015175 13 1 0.000004246 -0.000000765 0.000016702 14 8 0.000043722 0.000022627 0.000051249 15 8 -0.000040859 0.000024960 0.000002641 16 1 -0.000026852 -0.000034138 0.000092871 ------------------------------------------------------------------- Cartesian Forces: Max 0.008202347 RMS 0.001671222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005862017 RMS 0.000861955 Search for a local minimum. Step number 5 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.02D-07 DEPred=-7.19D-07 R= 6.98D-01 Trust test= 6.98D-01 RLast= 5.24D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00743 0.00743 0.00976 0.01520 0.01727 Eigenvalues --- 0.01914 0.01964 0.03110 0.03290 0.03571 Eigenvalues --- 0.05478 0.05817 0.07356 0.07357 0.07578 Eigenvalues --- 0.07611 0.09929 0.11705 0.15997 0.16000 Eigenvalues --- 0.16000 0.16005 0.16037 0.16670 0.21086 Eigenvalues --- 0.21760 0.25144 0.31982 0.32285 0.34604 Eigenvalues --- 0.34632 0.34632 0.34633 0.35115 0.35201 Eigenvalues --- 0.37686 0.44848 0.51668 0.60259 0.88970 Eigenvalues --- 0.894931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-5.76619211D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76129 0.48993 -0.42534 0.17412 Iteration 1 RMS(Cart)= 0.00096934 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00586 -0.00000 0.00000 0.00000 7.04868 R2 2.84102 0.00008 -0.00002 0.00025 0.00024 2.84125 R3 2.32006 0.00064 0.00014 -0.00001 0.00013 2.32019 R4 2.47748 0.00057 0.00001 0.00011 0.00012 2.47760 R5 2.84107 0.00006 0.00009 0.00004 0.00013 2.84120 R6 2.32005 0.00065 0.00012 0.00003 0.00015 2.32020 R7 2.47752 0.00054 0.00009 -0.00005 0.00004 2.47756 R8 2.05343 0.00000 0.00001 -0.00001 0.00001 2.05343 R9 2.06296 -0.00001 0.00000 -0.00003 -0.00002 2.06294 R10 2.06296 -0.00001 0.00000 -0.00003 -0.00002 2.06294 R11 2.93386 0.00113 -0.00054 -0.00017 -0.00071 2.93316 R12 1.91443 0.00121 0.00023 0.00008 0.00032 1.91475 R13 2.93399 0.00114 -0.00043 -0.00043 -0.00085 2.93314 R14 2.05342 0.00001 -0.00001 0.00003 0.00003 2.05344 R15 2.06296 -0.00001 0.00001 -0.00004 -0.00003 2.06293 R16 2.06296 -0.00001 0.00001 -0.00004 -0.00003 2.06293 R17 1.91442 0.00122 0.00012 0.00027 0.00039 1.91481 A1 2.12530 0.00069 0.00010 -0.00006 0.00003 2.12533 A2 1.97879 0.00068 -0.00016 0.00030 0.00013 1.97892 A3 2.17910 -0.00137 0.00006 -0.00023 -0.00017 2.17893 A4 2.12529 0.00069 0.00009 -0.00005 0.00004 2.12533 A5 1.97887 0.00065 0.00006 -0.00012 -0.00006 1.97881 A6 2.17903 -0.00135 -0.00015 0.00017 0.00001 2.17904 A7 1.92282 -0.00001 -0.00002 -0.00008 -0.00010 1.92272 A8 1.91184 -0.00001 -0.00001 -0.00011 -0.00012 1.91172 A9 1.91184 -0.00002 -0.00002 -0.00011 -0.00012 1.91172 A10 1.92266 0.00001 0.00001 0.00008 0.00010 1.92275 A11 1.92266 0.00001 0.00001 0.00008 0.00010 1.92275 A12 1.87132 0.00002 0.00002 0.00013 0.00015 1.87147 A13 2.16962 0.00025 -0.00063 0.00000 -0.00063 2.16900 A14 1.93400 0.00062 0.00053 -0.00040 0.00013 1.93413 A15 1.92275 0.00000 -0.00016 0.00020 0.00004 1.92279 A16 1.91185 -0.00002 0.00002 -0.00016 -0.00014 1.91171 A17 1.91185 -0.00002 0.00001 -0.00016 -0.00015 1.91171 A18 1.92267 0.00001 0.00005 0.00002 0.00006 1.92274 A19 1.92267 0.00001 0.00005 0.00002 0.00006 1.92274 A20 1.87133 0.00002 0.00004 0.00008 0.00012 1.87146 A21 2.16969 0.00026 -0.00050 -0.00025 -0.00075 2.16894 A22 1.93374 0.00065 -0.00008 0.00076 0.00068 1.93442 A23 3.14198 0.00049 -0.00006 0.00083 0.00077 3.14275 A24 3.14239 0.00045 0.00082 -0.00087 -0.00005 3.14235 A25 3.14311 -0.00004 -0.00150 -0.00016 -0.00166 3.14146 A26 3.14042 0.00003 0.00117 0.00010 0.00127 3.14169 D1 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00001 D2 2.11759 0.00000 -0.00003 0.00006 0.00003 2.11761 D3 -2.11760 -0.00000 0.00003 -0.00002 0.00001 -2.11759 D4 -3.14159 -0.00000 0.00000 -0.00002 -0.00001 3.14158 D5 -1.02400 0.00000 -0.00003 0.00003 -0.00000 -1.02400 D6 1.02400 -0.00000 0.00004 -0.00006 -0.00002 1.02398 D7 3.14152 0.00000 0.00007 0.00000 0.00007 3.14159 D8 -0.00008 0.00000 0.00006 0.00004 0.00010 0.00002 D9 3.14157 -0.00000 0.00004 -0.00000 0.00003 -3.14158 D10 -0.00001 -0.00000 0.00004 -0.00004 0.00000 -0.00001 D11 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 D12 2.11760 -0.00000 0.00000 0.00000 0.00000 2.11760 D13 -2.11762 0.00000 0.00001 0.00003 0.00004 -2.11758 D14 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 -1.02399 -0.00000 0.00000 -0.00003 -0.00003 -1.02402 D16 1.02398 0.00000 0.00001 0.00000 0.00001 1.02399 D17 -3.14154 0.00000 -0.00005 -0.00002 -0.00007 3.14157 D18 0.00004 0.00000 -0.00005 0.00002 -0.00003 0.00001 D19 -3.14138 -0.00001 -0.00018 -0.00005 -0.00023 3.14157 D20 0.00022 -0.00001 -0.00018 -0.00008 -0.00026 -0.00004 D21 0.00027 -0.00000 -0.00029 0.00001 -0.00029 -0.00001 D22 0.00024 -0.00000 -0.00027 0.00001 -0.00025 -0.00001 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003152 0.001800 NO RMS Displacement 0.000969 0.001200 YES Predicted change in Energy=-2.099215D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004466 -0.000036 -0.014985 2 6 0 0.004364 -0.000033 3.715004 3 6 0 0.026832 0.000052 5.218335 4 1 0 -0.987489 0.000080 5.608103 5 1 0 0.567160 -0.878755 5.575357 6 1 0 0.567172 0.878892 5.575258 7 8 0 -1.048984 -0.000050 3.084177 8 8 0 1.199899 -0.000059 3.176864 9 1 0 1.139521 -0.000134 2.165424 10 6 0 -0.026802 0.000052 -1.518346 11 1 0 0.987530 0.000085 -1.908098 12 1 0 -0.567111 -0.878751 -1.875401 13 1 0 -0.567128 0.878885 -1.875299 14 8 0 1.048826 -0.000051 0.615927 15 8 0 -1.200009 -0.000065 0.523193 16 1 0 -1.139897 -0.000113 1.534683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.730000 0.000000 3 C 5.233414 1.503499 0.000000 4 H 5.708367 2.137193 1.086630 0.000000 5 H 5.687779 2.133026 1.091660 1.786157 0.000000 6 H 5.687715 2.133027 1.091659 1.786157 1.757647 7 O 3.270447 1.227797 2.389981 2.524675 3.096776 8 O 3.411509 1.311068 2.354505 3.270411 2.631584 9 H 2.462294 1.920880 3.249361 4.046753 3.567522 10 C 1.503526 5.233443 6.736895 7.190910 7.172566 11 H 2.137272 5.708406 7.190897 7.771356 7.546599 12 H 2.133039 5.687826 7.172598 7.546648 7.536602 13 H 2.133040 5.687759 7.172502 7.546543 7.738745 14 O 1.227792 3.270349 4.714513 5.391511 5.059650 15 O 1.311091 3.411476 4.852782 5.089349 5.423959 16 H 1.921113 2.462344 3.864008 4.076271 4.473601 6 7 8 9 10 6 H 0.000000 7 O 3.096769 0.000000 8 O 2.631576 2.250793 0.000000 9 H 3.567525 2.373534 1.013241 0.000000 10 C 7.172473 4.714666 4.852813 3.863997 0.000000 11 H 7.546497 5.391679 5.089395 4.076357 1.086636 12 H 7.738748 5.059816 5.424003 4.473570 1.091657 13 H 7.536407 5.059755 5.423955 4.473564 1.091657 14 O 5.059594 3.239300 2.565389 1.552149 2.390000 15 O 5.423914 2.565433 3.577922 2.858377 2.354633 16 H 4.473587 1.552159 2.858567 2.365076 3.249610 11 12 13 14 15 11 H 0.000000 12 H 1.786149 0.000000 13 H 1.786149 1.757636 0.000000 14 O 2.524770 3.096786 3.096780 0.000000 15 O 3.270551 2.631711 2.631703 2.250746 0.000000 16 H 4.047059 3.567739 3.567727 2.373736 1.013274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6239059 0.9206301 0.7989112 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 385.5939814781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.21D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000143 -0.000494 0.000035 Rot= 1.000000 0.000001 0.000024 -0.000006 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) = -458.364389850 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001988 0.000003820 -0.008091389 2 6 -0.000004940 0.000003874 0.008138117 3 6 -0.000002394 -0.000000728 0.000027112 4 1 0.000001061 0.000000030 0.000001184 5 1 -0.000001238 0.000000490 -0.000003213 6 1 -0.000001226 -0.000000425 -0.000003474 7 8 0.000023398 -0.000002773 -0.000000979 8 8 -0.000008564 -0.000004500 -0.000003595 9 1 0.000015118 0.000004636 -0.000019652 10 6 -0.000014602 -0.000000819 -0.000012158 11 1 -0.000002410 -0.000000052 0.000009977 12 1 -0.000000171 -0.000001081 0.000002551 13 1 -0.000000180 0.000001075 0.000002907 14 8 -0.000013107 -0.000003188 -0.000009103 15 8 -0.000014680 -0.000002986 -0.000027054 16 1 0.000025923 0.000002628 -0.000011233 ------------------------------------------------------------------- Cartesian Forces: Max 0.008138117 RMS 0.001656453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005791709 RMS 0.000851313 Search for a local minimum. Step number 6 out of a maximum of 75 on scan point 2 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.52D-07 DEPred=-2.10D-07 R= 7.25D-01 Trust test= 7.25D-01 RLast= 2.92D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00743 0.00743 0.01062 0.01725 0.01914 Eigenvalues --- 0.01956 0.02287 0.03111 0.03353 0.03596 Eigenvalues --- 0.05513 0.06369 0.07357 0.07357 0.07582 Eigenvalues --- 0.07608 0.10545 0.11733 0.15481 0.16000 Eigenvalues --- 0.16000 0.16005 0.16062 0.16429 0.21424 Eigenvalues --- 0.22083 0.25278 0.30402 0.32352 0.34569 Eigenvalues --- 0.34632 0.34632 0.34634 0.35163 0.35206 Eigenvalues --- 0.38677 0.44912 0.51948 0.60390 0.88970 Eigenvalues --- 0.920541000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.74571548D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76284 0.20489 0.08231 -0.09344 0.04341 Iteration 1 RMS(Cart)= 0.00011273 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.04868 0.00579 -0.00000 0.00000 0.00000 7.04868 R2 2.84125 -0.00000 -0.00006 0.00006 0.00000 2.84126 R3 2.32019 0.00059 0.00002 -0.00003 -0.00001 2.32018 R4 2.47760 0.00046 -0.00003 0.00001 -0.00002 2.47759 R5 2.84120 0.00002 -0.00001 0.00006 0.00005 2.84126 R6 2.32020 0.00058 0.00001 -0.00003 -0.00002 2.32018 R7 2.47756 0.00049 0.00001 0.00002 0.00003 2.47759 R8 2.05343 -0.00000 0.00000 -0.00000 -0.00000 2.05343 R9 2.06294 -0.00000 0.00001 -0.00001 -0.00001 2.06293 R10 2.06294 -0.00000 0.00001 -0.00001 -0.00001 2.06293 R11 2.93316 0.00117 -0.00004 0.00001 -0.00003 2.93313 R12 1.91475 0.00119 0.00002 0.00001 0.00003 1.91478 R13 2.93314 0.00117 0.00002 0.00000 0.00002 2.93316 R14 2.05344 -0.00001 -0.00001 -0.00000 -0.00001 2.05343 R15 2.06293 0.00000 0.00001 -0.00001 -0.00000 2.06293 R16 2.06293 -0.00000 0.00001 -0.00001 -0.00000 2.06293 R17 1.91481 0.00116 -0.00002 0.00000 -0.00002 1.91479 A1 2.12533 0.00069 0.00002 0.00002 0.00003 2.12536 A2 1.97892 0.00066 -0.00005 -0.00002 -0.00008 1.97884 A3 2.17893 -0.00135 0.00004 0.00001 0.00004 2.17898 A4 2.12533 0.00069 0.00001 0.00002 0.00003 2.12536 A5 1.97881 0.00069 0.00004 -0.00001 0.00003 1.97884 A6 2.17904 -0.00138 -0.00005 -0.00001 -0.00006 2.17898 A7 1.92272 0.00000 0.00002 -0.00000 0.00001 1.92273 A8 1.91172 -0.00000 0.00002 -0.00004 -0.00002 1.91170 A9 1.91172 -0.00000 0.00002 -0.00005 -0.00002 1.91170 A10 1.92275 0.00000 -0.00002 0.00002 0.00001 1.92276 A11 1.92275 0.00000 -0.00002 0.00002 0.00001 1.92276 A12 1.87147 0.00000 -0.00003 0.00005 0.00002 1.87149 A13 2.16900 0.00030 0.00001 0.00002 0.00003 2.16903 A14 1.93413 0.00061 0.00009 -0.00000 0.00009 1.93422 A15 1.92279 -0.00001 -0.00005 -0.00001 -0.00006 1.92273 A16 1.91171 -0.00000 0.00003 -0.00004 -0.00001 1.91170 A17 1.91171 -0.00000 0.00003 -0.00004 -0.00001 1.91170 A18 1.92274 0.00001 -0.00000 0.00002 0.00002 1.92276 A19 1.92274 0.00001 -0.00000 0.00003 0.00002 1.92276 A20 1.87146 0.00000 -0.00002 0.00005 0.00003 1.87148 A21 2.16894 0.00028 0.00007 0.00002 0.00008 2.16902 A22 1.93442 0.00058 -0.00017 -0.00002 -0.00019 1.93422 A23 3.14275 0.00046 -0.00018 -0.00001 -0.00020 3.14256 A24 3.14235 0.00050 0.00020 0.00000 0.00021 3.14255 A25 3.14146 0.00000 0.00014 0.00000 0.00015 3.14160 A26 3.14169 -0.00000 -0.00011 0.00001 -0.00010 3.14158 D1 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D2 2.11761 -0.00000 -0.00001 -0.00002 -0.00003 2.11758 D3 -2.11759 0.00000 0.00001 -0.00001 -0.00001 -2.11760 D4 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D5 -1.02400 -0.00000 -0.00001 0.00001 0.00001 -1.02399 D6 1.02398 0.00000 0.00001 0.00002 0.00003 1.02401 D7 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14158 D8 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 -0.00001 D9 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 D10 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 D11 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 D12 2.11760 -0.00000 -0.00000 -0.00002 -0.00002 2.11758 D13 -2.11758 -0.00000 -0.00001 -0.00001 -0.00002 -2.11760 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -1.02402 0.00000 0.00001 0.00002 0.00002 -1.02399 D16 1.02399 0.00000 -0.00000 0.00002 0.00002 1.02401 D17 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14158 D18 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D19 3.14157 0.00000 0.00002 -0.00001 0.00001 3.14158 D20 -0.00004 0.00000 0.00003 0.00002 0.00005 0.00001 D21 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 D22 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000297 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.498232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.73 -DE/DX = 0.0058 ! ! R2 R(1,10) 1.5035 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2278 -DE/DX = 0.0006 ! ! R4 R(1,15) 1.3111 -DE/DX = 0.0005 ! ! R5 R(2,3) 1.5035 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2278 -DE/DX = 0.0006 ! ! R7 R(2,8) 1.3111 -DE/DX = 0.0005 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5522 -DE/DX = 0.0012 ! ! R12 R(8,9) 1.0132 -DE/DX = 0.0012 ! ! R13 R(9,14) 1.5521 -DE/DX = 0.0012 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0917 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0133 -DE/DX = 0.0012 ! ! A1 A(10,1,14) 121.7725 -DE/DX = 0.0007 ! ! A2 A(10,1,15) 113.3839 -DE/DX = 0.0007 ! ! A3 A(14,1,15) 124.8437 -DE/DX = -0.0013 ! ! A4 A(3,2,7) 121.7727 -DE/DX = 0.0007 ! ! A5 A(3,2,8) 113.3775 -DE/DX = 0.0007 ! ! A6 A(7,2,8) 124.8498 -DE/DX = -0.0014 ! ! A7 A(2,3,4) 110.1638 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5336 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5336 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1656 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1657 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2272 -DE/DX = 0.0 ! ! A13 A(2,7,16) 124.2743 -DE/DX = 0.0003 ! ! A14 A(2,8,9) 110.8175 -DE/DX = 0.0006 ! ! A15 A(1,10,11) 110.1678 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5328 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5329 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1647 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1647 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2265 -DE/DX = 0.0 ! ! A21 A(1,14,9) 124.2711 -DE/DX = 0.0003 ! ! A22 A(1,15,16) 110.8341 -DE/DX = 0.0006 ! ! A23 L(8,9,14,7,-1) 180.0664 -DE/DX = 0.0005 ! ! A24 L(7,16,15,9,-1) 180.0432 -DE/DX = 0.0005 ! ! A25 L(8,9,14,7,-2) 179.9922 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0053 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.3303 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.3291 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0006 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.671 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.6697 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0002 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0012 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0007 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.3295 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.3282 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0006 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.6717 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.6706 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.001 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0004 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9989 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0024 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0008 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828209 RMS(Int)= 0.00377266 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00377266 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00377266 Iteration 1 RMS(Cart)= 0.00238393 RMS(Int)= 0.00108600 Iteration 2 RMS(Cart)= 0.00068623 RMS(Int)= 0.00119213 Iteration 3 RMS(Cart)= 0.00019754 RMS(Int)= 0.00125714 Iteration 4 RMS(Cart)= 0.00005687 RMS(Int)= 0.00127815 Iteration 5 RMS(Cart)= 0.00001637 RMS(Int)= 0.00128437 Iteration 6 RMS(Cart)= 0.00000471 RMS(Int)= 0.00128618 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00128670 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003507 0.000012 -0.029985 2 6 0 0.003437 0.000011 3.730008 3 6 0 0.026967 -0.000008 5.233352 4 1 0 -0.987072 -0.000017 5.623849 5 1 0 0.567561 -0.878837 5.589908 6 1 0 0.567554 0.878817 5.589928 7 8 0 -1.048804 0.000007 3.091266 8 8 0 1.197251 0.000011 3.181986 9 1 0 1.135086 0.000016 2.164574 10 6 0 -0.027043 -0.000008 -1.533329 11 1 0 0.986995 -0.000019 -1.923830 12 1 0 -0.567639 -0.878836 -1.889883 13 1 0 -0.567630 0.878817 -1.889904 14 8 0 1.048736 0.000006 0.608753 15 8 0 -1.197319 0.000013 0.518043 16 1 0 -1.135155 0.000015 1.535460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.760000 0.000000 3 C 5.263425 1.503528 0.000000 4 H 5.738749 2.137228 1.086630 0.000000 5 H 5.716790 2.133035 1.091657 1.786158 0.000000 6 H 5.716802 2.133033 1.091656 1.786158 1.757654 7 O 3.291634 1.230935 2.397043 2.533336 3.102936 8 O 3.429079 1.313591 2.361708 3.276273 2.639502 9 H 2.472344 1.931635 3.262717 4.058342 3.581534 10 C 1.503528 5.263425 6.766896 7.221278 7.201833 11 H 2.137228 5.738752 7.221282 7.801564 7.576576 12 H 2.133035 5.716789 7.201831 7.576570 7.565445 13 H 2.133033 5.716802 7.201850 7.576593 7.766955 14 O 1.230935 3.291639 4.736130 5.412551 5.080925 15 O 1.313591 3.429072 4.871654 5.110134 5.441599 16 H 1.931644 2.472333 3.876200 4.091070 4.484437 6 7 8 9 10 6 H 0.000000 7 O 3.102939 0.000000 8 O 2.639507 2.247887 0.000000 9 H 3.581541 2.372369 1.019310 0.000000 10 C 7.201851 4.736124 4.871662 3.876213 0.000000 11 H 7.576599 5.412547 5.110144 4.091085 1.086630 12 H 7.766954 5.080918 5.441606 4.484448 1.091657 13 H 7.565482 5.080934 5.441615 4.484453 1.091656 14 O 5.080940 3.250007 2.577516 1.558215 2.397043 15 O 5.441607 2.577506 3.581977 2.855027 2.361709 16 H 4.484442 1.558200 2.855025 2.355797 3.262726 11 12 13 14 15 11 H 0.000000 12 H 1.786158 0.000000 13 H 1.786158 1.757654 0.000000 14 O 2.533336 3.102937 3.102939 0.000000 15 O 3.276274 2.639504 2.639509 2.247886 0.000000 16 H 4.058351 3.581540 3.581549 2.372376 1.019315 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6377238 0.9115915 0.7923694 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 384.5700919126 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.24D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000448 0.000051 -0.000018 Rot= 1.000000 -0.000000 0.000062 0.000001 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) = -458.364646067 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001128463 -0.000003005 -0.000611432 2 6 -0.001128894 -0.000002831 0.000612510 3 6 0.000111392 0.000000831 -0.000767244 4 1 -0.000021119 0.000000083 -0.000108041 5 1 -0.000010698 -0.000014297 -0.000077640 6 1 -0.000010685 0.000014389 -0.000077098 7 8 0.002137363 0.000001035 0.003319664 8 8 -0.000728300 0.000001044 -0.001259510 9 1 -0.000637017 -0.000000310 0.004021585 10 6 -0.000111557 0.000000890 0.000767170 11 1 0.000021127 0.000000096 0.000108085 12 1 0.000010710 -0.000014293 0.000077700 13 1 0.000010696 0.000014398 0.000077114 14 8 -0.002137057 0.000001136 -0.003318929 15 8 0.000727742 0.000000948 0.001260404 16 1 0.000637835 -0.000000114 -0.004024338 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024338 RMS 0.001234363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490555 RMS 0.000752164 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.01052 0.01709 0.01898 Eigenvalues --- 0.01954 0.02285 0.03101 0.03354 0.03596 Eigenvalues --- 0.05498 0.06367 0.07357 0.07357 0.07582 Eigenvalues --- 0.07608 0.10544 0.11733 0.15481 0.16000 Eigenvalues --- 0.16000 0.16005 0.16062 0.16428 0.21424 Eigenvalues --- 0.22070 0.25277 0.30401 0.32352 0.34569 Eigenvalues --- 0.34632 0.34632 0.34634 0.35162 0.35206 Eigenvalues --- 0.38677 0.44904 0.51929 0.60409 0.88987 Eigenvalues --- 0.919991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63265034D-04 EMin= 7.43021316D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00635132 RMS(Int)= 0.00001520 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 0.00066 0.00000 0.00000 -0.00000 7.10537 R2 2.84126 -0.00103 0.00000 -0.00161 -0.00161 2.83964 R3 2.32613 -0.00237 0.00000 -0.00698 -0.00697 2.31916 R4 2.48233 -0.00122 0.00000 0.00003 0.00004 2.48236 R5 2.84126 -0.00103 0.00000 -0.00218 -0.00218 2.83908 R6 2.32613 -0.00237 0.00000 -0.00687 -0.00687 2.31926 R7 2.48233 -0.00122 0.00000 -0.00045 -0.00045 2.48188 R8 2.05343 -0.00002 0.00000 -0.00001 -0.00001 2.05342 R9 2.06293 -0.00002 0.00000 0.00013 0.00013 2.06306 R10 2.06293 -0.00002 0.00000 0.00013 0.00013 2.06306 R11 2.94457 0.00249 0.00000 0.03793 0.03794 2.98251 R12 1.92622 -0.00149 0.00000 -0.01777 -0.01777 1.90845 R13 2.94460 0.00249 0.00000 0.03747 0.03747 2.98207 R14 2.05343 -0.00002 0.00000 0.00011 0.00011 2.05354 R15 2.06293 -0.00002 0.00000 0.00008 0.00008 2.06301 R16 2.06293 -0.00002 0.00000 0.00008 0.00008 2.06301 R17 1.92623 -0.00149 0.00000 -0.01712 -0.01711 1.90911 A1 2.13202 0.00042 0.00000 -0.00147 -0.00147 2.13055 A2 1.98550 0.00025 0.00000 -0.00518 -0.00517 1.98033 A3 2.16566 -0.00067 0.00000 0.00665 0.00664 2.17231 A4 2.13202 0.00042 0.00000 -0.00141 -0.00141 2.13061 A5 1.98550 0.00025 0.00000 -0.00638 -0.00638 1.97912 A6 2.16566 -0.00067 0.00000 0.00780 0.00779 2.17345 A7 1.92273 -0.00013 0.00000 -0.00075 -0.00075 1.92198 A8 1.91170 -0.00007 0.00000 0.00063 0.00063 1.91233 A9 1.91170 -0.00007 0.00000 0.00071 0.00071 1.91241 A10 1.92276 0.00009 0.00000 -0.00013 -0.00013 1.92263 A11 1.92276 0.00009 0.00000 -0.00014 -0.00014 1.92262 A12 1.87149 0.00009 0.00000 -0.00029 -0.00029 1.87120 A13 2.17181 0.00004 0.00000 0.00195 0.00195 2.17377 A14 1.94013 -0.00025 0.00000 -0.00856 -0.00857 1.93156 A15 1.92273 -0.00013 0.00000 0.00001 0.00001 1.92274 A16 1.91170 -0.00007 0.00000 0.00048 0.00048 1.91219 A17 1.91170 -0.00007 0.00000 0.00056 0.00056 1.91226 A18 1.92276 0.00009 0.00000 -0.00032 -0.00032 1.92244 A19 1.92276 0.00009 0.00000 -0.00033 -0.00033 1.92243 A20 1.87148 0.00009 0.00000 -0.00041 -0.00041 1.87107 A21 2.17181 0.00004 0.00000 0.00135 0.00135 2.17316 A22 1.94013 -0.00025 0.00000 -0.00541 -0.00541 1.93473 A23 3.14717 0.00088 0.00000 0.00038 0.00038 3.14755 A24 3.14717 0.00088 0.00000 -0.00414 -0.00414 3.14303 A25 3.14160 -0.00000 0.00000 0.00136 0.00136 3.14296 A26 3.14158 0.00000 0.00000 -0.00116 -0.00116 3.14042 D1 -0.00001 0.00000 0.00000 0.00024 0.00024 0.00023 D2 2.11758 -0.00001 0.00000 0.00016 0.00016 2.11775 D3 -2.11760 0.00002 0.00000 0.00028 0.00028 -2.11732 D4 -3.14158 -0.00000 0.00000 -0.00028 -0.00028 3.14132 D5 -1.02399 -0.00002 0.00000 -0.00036 -0.00036 -1.02435 D6 1.02401 0.00001 0.00000 -0.00025 -0.00024 1.02377 D7 -3.14158 -0.00000 0.00000 -0.00040 -0.00040 3.14120 D8 -0.00001 0.00000 0.00000 0.00017 0.00018 0.00017 D9 3.14158 0.00000 0.00000 0.00041 0.00042 -3.14119 D10 0.00001 -0.00000 0.00000 -0.00012 -0.00012 -0.00011 D11 -0.00001 0.00000 0.00000 0.00023 0.00023 0.00022 D12 2.11758 -0.00001 0.00000 -0.00001 -0.00001 2.11757 D13 -2.11760 0.00002 0.00000 0.00043 0.00043 -2.11717 D14 -3.14158 -0.00000 0.00000 -0.00027 -0.00027 3.14134 D15 -1.02399 -0.00002 0.00000 -0.00050 -0.00050 -1.02450 D16 1.02401 0.00001 0.00000 -0.00007 -0.00007 1.02394 D17 -3.14158 -0.00000 0.00000 -0.00031 -0.00030 3.14130 D18 -0.00001 0.00000 0.00000 0.00024 0.00025 0.00024 D19 3.14158 0.00000 0.00000 0.00052 0.00053 -3.14107 D20 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 D21 0.00001 -0.00000 0.00000 0.00015 0.00016 0.00017 D22 0.00001 -0.00000 0.00000 0.00014 0.00014 0.00015 Item Value Threshold Converged? Maximum Force 0.002444 0.000450 NO RMS Force 0.000752 0.000300 NO Maximum Displacement 0.031279 0.001800 NO RMS Displacement 0.006359 0.001200 NO Predicted change in Energy=-1.321953D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004522 -0.000038 -0.030005 2 6 0 0.004109 -0.000026 3.729985 3 6 0 0.028508 -0.000398 5.232161 4 1 0 -0.985590 -0.000539 5.622493 5 1 0 0.569061 -0.879274 5.588870 6 1 0 0.569009 0.878304 5.589383 7 8 0 -1.046296 0.000316 3.095226 8 8 0 1.200858 0.000469 3.188980 9 1 0 1.136465 0.001195 2.181126 10 6 0 -0.027412 -0.000398 -1.532504 11 1 0 0.986839 -0.000553 -1.922610 12 1 0 -0.567774 -0.879200 -1.889601 13 1 0 -0.567689 0.878256 -1.890104 14 8 0 1.045234 0.000292 0.605720 15 8 0 -1.201400 0.000493 0.511342 16 1 0 -1.139981 0.001102 1.519732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.760000 0.000000 3 C 5.262270 1.502375 0.000000 4 H 5.737004 2.135671 1.086625 0.000000 5 H 5.716100 2.132534 1.091723 1.786126 0.000000 6 H 5.716463 2.132589 1.091727 1.786124 1.757578 7 O 3.294292 1.227302 2.392007 2.527996 3.098599 8 O 3.437267 1.313352 2.355630 3.271473 2.632981 9 H 2.488162 1.918644 3.245980 4.043034 3.565094 10 C 1.502674 5.262584 6.764897 7.218870 7.200151 11 H 2.136528 5.737385 7.218667 7.798657 7.574234 12 H 2.132669 5.716620 7.200510 7.574838 7.564385 13 H 2.132727 5.716969 7.200982 7.575357 7.766348 14 O 1.227247 3.293171 4.736844 5.412232 5.082535 15 O 1.313611 3.436992 4.878402 5.115704 5.448835 16 H 1.921185 2.488807 3.891979 4.105665 4.500419 6 7 8 9 10 6 H 0.000000 7 O 3.098530 0.000000 8 O 2.632824 2.249108 0.000000 9 H 3.564764 2.366437 1.009909 0.000000 10 C 7.200633 4.738567 4.878633 3.891743 0.000000 11 H 7.574762 5.414085 5.116068 4.106463 1.086686 12 H 7.766357 5.084391 5.449207 4.500038 1.091697 13 H 7.565369 5.084620 5.449345 4.499810 1.091700 14 O 5.082775 3.251483 2.587943 1.578046 2.392190 15 O 5.448982 2.588535 3.597302 2.872941 2.357023 16 H 4.500243 1.578277 2.875050 2.370580 3.248686 11 12 13 14 15 11 H 0.000000 12 H 1.786038 0.000000 13 H 1.786034 1.757455 0.000000 14 O 2.529004 3.098698 3.098625 0.000000 15 O 3.272998 2.634363 2.634198 2.248616 0.000000 16 H 4.046367 3.567339 3.567057 2.368667 1.010259 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6330828 0.9104043 0.7913796 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 384.6058583329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.23D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001227 0.000187 0.000192 Rot= 1.000000 0.000000 -0.000150 0.000004 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364777397 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131980 0.000080104 -0.005042001 2 6 -0.000204783 0.000074900 0.005550877 3 6 -0.000036128 -0.000030147 0.000390836 4 1 0.000003793 -0.000002435 0.000021373 5 1 -0.000023310 0.000011742 -0.000046003 6 1 -0.000023937 -0.000013616 -0.000062413 7 8 0.000181235 -0.000007050 0.000073903 8 8 -0.000078166 0.000011463 0.000130902 9 1 0.000178759 -0.000047506 -0.000367561 10 6 -0.000147895 -0.000030547 -0.000228264 11 1 -0.000019423 -0.000002474 0.000100519 12 1 0.000007368 -0.000005933 0.000037993 13 1 0.000007907 0.000003884 0.000055162 14 8 -0.000068015 -0.000006778 -0.000186178 15 8 -0.000175394 0.000003391 -0.000454525 16 1 0.000266010 -0.000038999 0.000025381 ------------------------------------------------------------------- Cartesian Forces: Max 0.005550877 RMS 0.001091053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004028505 RMS 0.000601944 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.32D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.22D-02 DXNew= 5.0454D-01 1.8651D-01 Trust test= 9.93D-01 RLast= 6.22D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.01047 0.01718 0.01908 Eigenvalues --- 0.01953 0.02298 0.03106 0.03392 0.03601 Eigenvalues --- 0.05599 0.06204 0.07355 0.07360 0.07576 Eigenvalues --- 0.07605 0.10582 0.11730 0.15466 0.16000 Eigenvalues --- 0.16000 0.16005 0.16063 0.16425 0.21424 Eigenvalues --- 0.22141 0.25299 0.30808 0.32408 0.34569 Eigenvalues --- 0.34632 0.34632 0.34635 0.35167 0.35209 Eigenvalues --- 0.38896 0.44930 0.52036 0.60452 0.88989 Eigenvalues --- 0.912191000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60891411D-06 EMin= 7.43021259D-03 Quartic linear search produced a step of -0.01699. Iteration 1 RMS(Cart)= 0.00140869 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 0.00403 0.00000 0.00000 -0.00000 7.10537 R2 2.83964 0.00004 0.00003 0.00015 0.00018 2.83982 R3 2.31916 0.00028 0.00012 -0.00016 -0.00004 2.31912 R4 2.48236 0.00013 -0.00000 -0.00034 -0.00034 2.48202 R5 2.83908 0.00030 0.00004 0.00086 0.00090 2.83997 R6 2.31926 0.00022 0.00012 -0.00028 -0.00017 2.31910 R7 2.48188 0.00049 0.00001 0.00024 0.00025 2.48213 R8 2.05342 0.00000 0.00000 0.00000 0.00001 2.05343 R9 2.06306 -0.00004 -0.00000 -0.00010 -0.00010 2.06296 R10 2.06306 -0.00004 -0.00000 -0.00011 -0.00012 2.06295 R11 2.98251 0.00086 -0.00064 0.00038 -0.00027 2.98225 R12 1.90845 0.00115 0.00030 0.00046 0.00077 1.90922 R13 2.98207 0.00080 -0.00064 0.00108 0.00045 2.98252 R14 2.05354 -0.00005 -0.00000 -0.00014 -0.00014 2.05340 R15 2.06301 -0.00001 -0.00000 -0.00003 -0.00003 2.06297 R16 2.06301 -0.00002 -0.00000 -0.00005 -0.00005 2.06296 R17 1.90911 0.00090 0.00029 -0.00028 0.00002 1.90913 A1 2.13055 0.00051 0.00002 0.00008 0.00010 2.13065 A2 1.98033 0.00017 0.00009 -0.00114 -0.00105 1.97928 A3 2.17231 -0.00068 -0.00011 0.00106 0.00095 2.17326 A4 2.13061 0.00048 0.00002 0.00000 0.00003 2.13064 A5 1.97912 0.00060 0.00011 0.00035 0.00046 1.97958 A6 2.17345 -0.00109 -0.00013 -0.00035 -0.00049 2.17296 A7 1.92198 0.00005 0.00001 0.00026 0.00027 1.92225 A8 1.91233 -0.00005 -0.00001 -0.00025 -0.00026 1.91208 A9 1.91241 -0.00007 -0.00001 -0.00040 -0.00041 1.91199 A10 1.92263 0.00000 0.00000 0.00006 0.00006 1.92269 A11 1.92262 0.00001 0.00000 0.00008 0.00009 1.92270 A12 1.87120 0.00005 0.00000 0.00024 0.00024 1.87144 A13 2.17377 0.00026 -0.00003 -0.00085 -0.00088 2.17288 A14 1.93156 0.00057 0.00015 0.00181 0.00196 1.93352 A15 1.92274 -0.00011 -0.00000 -0.00070 -0.00070 1.92204 A16 1.91219 -0.00002 -0.00001 -0.00005 -0.00006 1.91212 A17 1.91226 -0.00005 -0.00001 -0.00022 -0.00023 1.91204 A18 1.92244 0.00006 0.00001 0.00029 0.00029 1.92273 A19 1.92243 0.00007 0.00001 0.00032 0.00032 1.92275 A20 1.87107 0.00005 0.00001 0.00039 0.00040 1.87147 A21 2.17316 0.00007 -0.00002 -0.00013 -0.00016 2.17301 A22 1.93473 0.00019 0.00009 -0.00209 -0.00200 1.93273 A23 3.14755 0.00014 -0.00001 -0.00251 -0.00252 3.14503 A24 3.14303 0.00053 0.00007 0.00307 0.00314 3.14617 A25 3.14296 -0.00004 -0.00002 -0.00221 -0.00224 3.14073 A26 3.14042 0.00003 0.00002 0.00187 0.00189 3.14231 D1 0.00023 -0.00001 -0.00000 -0.00052 -0.00053 -0.00030 D2 2.11775 -0.00002 -0.00000 -0.00065 -0.00065 2.11710 D3 -2.11732 0.00000 -0.00000 -0.00033 -0.00034 -2.11766 D4 3.14132 0.00001 0.00000 0.00060 0.00060 -3.14126 D5 -1.02435 -0.00000 0.00001 0.00048 0.00048 -1.02387 D6 1.02377 0.00003 0.00000 0.00079 0.00079 1.02456 D7 3.14120 0.00002 0.00001 0.00070 0.00071 -3.14128 D8 0.00017 -0.00001 -0.00000 -0.00055 -0.00055 -0.00038 D9 -3.14119 -0.00002 -0.00001 -0.00061 -0.00062 3.14138 D10 -0.00011 0.00000 0.00000 0.00054 0.00055 0.00043 D11 0.00022 -0.00001 -0.00000 -0.00050 -0.00050 -0.00028 D12 2.11757 -0.00000 0.00000 -0.00042 -0.00042 2.11715 D13 -2.11717 -0.00001 -0.00001 -0.00051 -0.00051 -2.11769 D14 3.14134 0.00001 0.00000 0.00057 0.00057 -3.14128 D15 -1.02450 0.00002 0.00001 0.00064 0.00065 -1.02385 D16 1.02394 0.00001 0.00000 0.00056 0.00056 1.02450 D17 3.14130 0.00001 0.00001 0.00053 0.00053 -3.14135 D18 0.00024 -0.00001 -0.00000 -0.00066 -0.00066 -0.00042 D19 -3.14107 -0.00002 -0.00001 -0.00080 -0.00081 3.14130 D20 0.00003 0.00000 -0.00000 0.00029 0.00029 0.00032 D21 0.00017 -0.00000 -0.00000 -0.00042 -0.00042 -0.00025 D22 0.00015 -0.00000 -0.00000 -0.00037 -0.00038 -0.00023 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.004527 0.001800 NO RMS Displacement 0.001409 0.001200 NO Predicted change in Energy=-1.858958D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004004 0.000096 -0.029984 2 6 0 0.004028 0.000082 3.730007 3 6 0 0.027796 0.000311 5.232669 4 1 0 -0.986365 0.000440 5.622845 5 1 0 0.568190 -0.878475 5.589678 6 1 0 0.568295 0.879170 5.589321 7 8 0 -1.046014 -0.000235 3.094818 8 8 0 1.200879 -0.000460 3.188908 9 1 0 1.138400 -0.000869 2.180527 10 6 0 -0.028178 0.000311 -1.532557 11 1 0 0.985942 0.000447 -1.922792 12 1 0 -0.568618 -0.878499 -1.889462 13 1 0 -0.568741 0.879176 -1.889117 14 8 0 1.046215 -0.000220 0.604940 15 8 0 -1.200821 -0.000475 0.511054 16 1 0 -1.137585 -0.000800 1.519340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.759999 0.000000 3 C 5.262749 1.502850 0.000000 4 H 5.737552 2.136285 1.086628 0.000000 5 H 5.716633 2.132725 1.091672 1.786123 0.000000 6 H 5.716370 2.132660 1.091665 1.786129 1.757645 7 O 3.293960 1.227214 2.392378 2.528730 3.098594 8 O 3.437005 1.313485 2.356499 3.272322 2.633421 9 H 2.488262 1.920336 3.247925 4.045266 3.566180 10 C 1.502768 5.262663 6.765457 7.219272 7.200983 11 H 2.136051 5.737446 7.219326 7.799143 7.575237 12 H 2.132693 5.716490 7.200886 7.575077 7.565042 13 H 2.132624 5.716243 7.200562 7.574705 7.766230 14 O 1.227227 3.294267 4.738465 5.413940 5.084039 15 O 1.313428 3.437051 4.878846 5.116287 5.449101 16 H 1.919743 2.488037 3.891905 4.106290 4.499737 6 7 8 9 10 6 H 0.000000 7 O 3.098692 0.000000 8 O 2.633609 2.248862 0.000000 9 H 3.566422 2.368036 1.010314 0.000000 10 C 7.200648 4.737994 4.878813 3.892030 0.000000 11 H 7.574855 5.413433 5.116216 4.106150 1.086611 12 H 7.766220 5.083532 5.449029 4.499884 1.091679 13 H 7.564383 5.083381 5.449005 4.500091 1.091672 14 O 5.083876 3.252217 2.588592 1.578282 2.392324 15 O 5.449068 2.588397 3.597091 2.873864 2.356149 16 H 4.499902 1.578137 2.873303 2.370080 3.247285 11 12 13 14 15 11 H 0.000000 12 H 1.786145 0.000000 13 H 1.786152 1.757675 0.000000 14 O 2.528450 3.098564 3.098667 0.000000 15 O 3.271932 2.633075 2.633275 2.248996 0.000000 16 H 4.044459 3.565671 3.565884 2.367512 1.010267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6328392 0.9102916 0.7912909 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 384.5908333180 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.24D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000377 -0.000363 -0.000247 Rot= 1.000000 -0.000000 0.000021 -0.000006 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) = -458.364778883 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101712 -0.000100895 -0.005574541 2 6 -0.000091585 -0.000095295 0.005454397 3 6 0.000044134 0.000030499 0.000085083 4 1 -0.000000054 0.000002907 -0.000024882 5 1 -0.000004986 -0.000001684 -0.000031197 6 1 -0.000004156 0.000005109 -0.000012230 7 8 0.000080179 0.000022867 0.000073992 8 8 0.000059366 0.000011259 0.000145105 9 1 -0.000068435 0.000026255 -0.000044256 10 6 0.000002598 0.000031728 -0.000129306 11 1 0.000004150 0.000002912 -0.000007432 12 1 0.000009182 0.000002758 0.000033873 13 1 0.000008336 0.000000749 0.000014049 14 8 -0.000110068 0.000023341 -0.000041754 15 8 0.000011898 0.000017628 -0.000045680 16 1 -0.000042270 0.000019860 0.000104778 ------------------------------------------------------------------- Cartesian Forces: Max 0.005574541 RMS 0.001127033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016449 RMS 0.000591394 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 3 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.49D-06 DEPred=-1.86D-06 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 5.0454D-01 2.0376D-02 Trust test= 7.99D-01 RLast= 6.79D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00743 0.00743 0.01051 0.01719 0.01951 Eigenvalues --- 0.01989 0.02429 0.03106 0.03396 0.03624 Eigenvalues --- 0.06091 0.06172 0.07360 0.07364 0.07591 Eigenvalues --- 0.07603 0.10584 0.11788 0.14889 0.15999 Eigenvalues --- 0.16000 0.16001 0.16196 0.16298 0.21421 Eigenvalues --- 0.23147 0.26201 0.29822 0.32881 0.34570 Eigenvalues --- 0.34631 0.34632 0.34655 0.35128 0.35236 Eigenvalues --- 0.38326 0.45111 0.52000 0.61051 0.88603 Eigenvalues --- 0.890351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.25588915D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.71935 0.28065 Iteration 1 RMS(Cart)= 0.00033012 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.10537 0.00402 0.00000 0.00000 0.00000 7.10537 R2 2.83982 0.00009 -0.00005 0.00034 0.00029 2.84011 R3 2.31912 0.00031 0.00001 -0.00013 -0.00012 2.31900 R4 2.48202 0.00038 0.00010 -0.00003 0.00006 2.48208 R5 2.83997 0.00002 -0.00025 0.00042 0.00017 2.84014 R6 2.31910 0.00032 0.00005 -0.00015 -0.00010 2.31900 R7 2.48213 0.00029 -0.00007 0.00005 -0.00002 2.48211 R8 2.05343 -0.00001 -0.00000 -0.00002 -0.00002 2.05341 R9 2.06296 -0.00001 0.00003 -0.00007 -0.00004 2.06292 R10 2.06295 -0.00000 0.00003 -0.00005 -0.00002 2.06293 R11 2.98225 0.00081 0.00007 -0.00001 0.00006 2.98231 R12 1.90922 0.00087 -0.00021 0.00034 0.00012 1.90934 R13 2.98252 0.00082 -0.00013 0.00005 -0.00007 2.98245 R14 2.05340 0.00001 0.00004 -0.00004 0.00000 2.05340 R15 2.06297 -0.00002 0.00001 -0.00006 -0.00005 2.06292 R16 2.06296 -0.00001 0.00002 -0.00005 -0.00003 2.06293 R17 1.90913 0.00091 -0.00000 0.00020 0.00019 1.90932 A1 2.13065 0.00048 -0.00003 0.00008 0.00005 2.13070 A2 1.97928 0.00050 0.00029 -0.00028 0.00001 1.97929 A3 2.17326 -0.00098 -0.00027 0.00020 -0.00006 2.17319 A4 2.13064 0.00049 -0.00001 0.00007 0.00006 2.13070 A5 1.97958 0.00040 -0.00013 -0.00009 -0.00022 1.97936 A6 2.17296 -0.00088 0.00014 0.00002 0.00016 2.17312 A7 1.92225 -0.00003 -0.00008 -0.00008 -0.00015 1.92210 A8 1.91208 -0.00003 0.00007 -0.00030 -0.00023 1.91185 A9 1.91199 -0.00001 0.00012 -0.00020 -0.00009 1.91191 A10 1.92269 0.00003 -0.00002 0.00016 0.00014 1.92283 A11 1.92270 0.00002 -0.00002 0.00014 0.00011 1.92282 A12 1.87144 0.00002 -0.00007 0.00029 0.00022 1.87166 A13 2.17288 0.00017 0.00025 -0.00023 0.00002 2.17290 A14 1.93352 0.00036 -0.00055 0.00020 -0.00035 1.93317 A15 1.92204 0.00002 0.00020 -0.00018 0.00001 1.92206 A16 1.91212 -0.00004 0.00002 -0.00029 -0.00027 1.91186 A17 1.91204 -0.00001 0.00006 -0.00018 -0.00012 1.91192 A18 1.92273 0.00001 -0.00008 0.00019 0.00010 1.92284 A19 1.92275 0.00000 -0.00009 0.00017 0.00007 1.92283 A20 1.87147 0.00002 -0.00011 0.00030 0.00019 1.87166 A21 2.17301 0.00022 0.00004 -0.00013 -0.00009 2.17292 A22 1.93273 0.00045 0.00056 -0.00031 0.00025 1.93298 A23 3.14503 0.00038 0.00071 -0.00025 0.00046 3.14549 A24 3.14617 0.00028 -0.00088 0.00050 -0.00038 3.14578 A25 3.14073 0.00002 0.00063 0.00024 0.00087 3.14160 A26 3.14231 -0.00002 -0.00053 -0.00018 -0.00071 3.14160 D1 -0.00030 0.00001 0.00015 0.00037 0.00052 0.00022 D2 2.11710 0.00001 0.00018 0.00030 0.00048 2.11758 D3 -2.11766 0.00001 0.00009 0.00040 0.00049 -2.11717 D4 -3.14126 -0.00001 -0.00017 -0.00040 -0.00057 3.14136 D5 -1.02387 -0.00001 -0.00014 -0.00047 -0.00060 -1.02447 D6 1.02456 -0.00002 -0.00022 -0.00037 -0.00059 1.02397 D7 -3.14128 -0.00002 -0.00020 -0.00044 -0.00064 3.14127 D8 -0.00038 0.00001 0.00015 0.00042 0.00057 0.00019 D9 3.14138 0.00002 0.00017 0.00034 0.00052 -3.14129 D10 0.00043 -0.00001 -0.00015 -0.00044 -0.00060 -0.00016 D11 -0.00028 0.00001 0.00014 0.00035 0.00049 0.00021 D12 2.11715 0.00001 0.00012 0.00030 0.00042 2.11757 D13 -2.11769 0.00001 0.00014 0.00036 0.00050 -2.11719 D14 -3.14128 -0.00001 -0.00016 -0.00038 -0.00054 3.14137 D15 -1.02385 -0.00002 -0.00018 -0.00042 -0.00061 -1.02445 D16 1.02450 -0.00001 -0.00016 -0.00037 -0.00053 1.02397 D17 -3.14135 -0.00001 -0.00015 -0.00039 -0.00054 3.14129 D18 -0.00042 0.00001 0.00019 0.00042 0.00060 0.00018 D19 3.14130 0.00002 0.00023 0.00036 0.00059 -3.14129 D20 0.00032 -0.00001 -0.00008 -0.00038 -0.00047 -0.00015 D21 -0.00025 0.00000 0.00012 0.00011 0.00023 -0.00002 D22 -0.00023 0.00000 0.00011 0.00009 0.00019 -0.00003 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.094766D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.76 -DE/DX = 0.004 ! ! R2 R(1,10) 1.5028 -DE/DX = 0.0001 ! ! R3 R(1,14) 1.2272 -DE/DX = 0.0003 ! ! R4 R(1,15) 1.3134 -DE/DX = 0.0004 ! ! R5 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2272 -DE/DX = 0.0003 ! ! R7 R(2,8) 1.3135 -DE/DX = 0.0003 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0917 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,16) 1.5781 -DE/DX = 0.0008 ! ! R12 R(8,9) 1.0103 -DE/DX = 0.0009 ! ! R13 R(9,14) 1.5783 -DE/DX = 0.0008 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0917 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0103 -DE/DX = 0.0009 ! ! A1 A(10,1,14) 122.0774 -DE/DX = 0.0005 ! ! A2 A(10,1,15) 113.4043 -DE/DX = 0.0005 ! ! A3 A(14,1,15) 124.5183 -DE/DX = -0.001 ! ! A4 A(3,2,7) 122.0767 -DE/DX = 0.0005 ! ! A5 A(3,2,8) 113.4217 -DE/DX = 0.0004 ! ! A6 A(7,2,8) 124.5016 -DE/DX = -0.0009 ! ! A7 A(2,3,4) 110.137 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.554 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5492 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1618 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1629 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2257 -DE/DX = 0.0 ! ! A13 A(2,7,16) 124.497 -DE/DX = 0.0002 ! ! A14 A(2,8,9) 110.7824 -DE/DX = 0.0004 ! ! A15 A(1,10,11) 110.125 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5567 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5517 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1645 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1657 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2274 -DE/DX = 0.0 ! ! A21 A(1,14,9) 124.5041 -DE/DX = 0.0002 ! ! A22 A(1,15,16) 110.7374 -DE/DX = 0.0005 ! ! A23 L(8,9,14,7,-1) 180.197 -DE/DX = 0.0004 ! ! A24 L(7,16,15,9,-1) 180.2622 -DE/DX = 0.0003 ! ! A25 L(8,9,14,7,-2) 179.9504 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0413 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0169 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.3007 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.3327 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.019 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.6634 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7032 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0181 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0219 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0122 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0248 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0161 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.304 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.3344 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.018 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.662 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.6996 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0137 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0242 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0166 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0184 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0143 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0131 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828575 RMS(Int)= 0.00377235 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00377235 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00377235 Iteration 1 RMS(Cart)= 0.00238432 RMS(Int)= 0.00108562 Iteration 2 RMS(Cart)= 0.00068621 RMS(Int)= 0.00119171 Iteration 3 RMS(Cart)= 0.00019750 RMS(Int)= 0.00125667 Iteration 4 RMS(Cart)= 0.00005684 RMS(Int)= 0.00127767 Iteration 5 RMS(Cart)= 0.00001636 RMS(Int)= 0.00128388 Iteration 6 RMS(Cart)= 0.00000471 RMS(Int)= 0.00128569 Iteration 7 RMS(Cart)= 0.00000136 RMS(Int)= 0.00128621 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002967 -0.000275 -0.044985 2 6 0 0.002927 -0.000263 3.745010 3 6 0 0.028093 0.000139 5.247736 4 1 0 -0.985754 0.000286 5.638696 5 1 0 0.568811 -0.878683 5.604100 6 1 0 0.568900 0.879077 5.603693 7 8 0 -1.046083 -0.000174 3.102135 8 8 0 1.198044 -0.000188 3.194067 9 1 0 1.133406 -0.000185 2.179695 10 6 0 -0.028255 0.000139 -1.547695 11 1 0 0.985575 0.000286 -1.938692 12 1 0 -0.568994 -0.878683 -1.904031 13 1 0 -0.569080 0.879082 -1.903614 14 8 0 1.046096 -0.000181 0.597808 15 8 0 -1.198067 -0.000188 0.505962 16 1 0 -1.133233 -0.000188 1.520311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.790000 0.000000 3 C 5.292813 1.502938 0.000000 4 H 5.768024 2.136244 1.086617 0.000000 5 H 5.745494 2.132619 1.091650 1.786185 0.000000 6 H 5.745247 2.132667 1.091654 1.786183 1.757760 7 O 3.315488 1.230329 2.399471 2.537278 3.104753 8 O 3.454546 1.315995 2.363545 3.277985 2.641202 9 H 2.498109 1.930852 3.261072 4.056541 3.580095 10 C 1.502922 5.292796 6.795665 7.249897 7.230283 11 H 2.136198 5.768021 7.249933 7.829620 7.605261 12 H 2.132613 5.745466 7.230257 7.605196 7.593855 13 H 2.132663 5.745206 7.229866 7.604757 7.794248 14 O 1.230332 3.315582 4.760060 5.434977 5.105148 15 O 1.315981 3.454535 4.897743 5.137123 5.466683 16 H 1.930713 2.498029 3.904149 4.121025 4.510659 6 7 8 9 10 6 H 0.000000 7 O 3.104681 0.000000 8 O 2.641066 2.246009 0.000000 9 H 3.579878 2.366658 1.016429 0.000000 10 C 7.229901 4.759926 4.897766 3.904215 0.000000 11 H 7.604832 5.434848 5.137155 4.121040 1.086614 12 H 7.794257 5.105007 5.466697 4.510737 1.091651 13 H 7.593066 5.104718 5.466460 4.510541 1.091656 14 O 5.104870 3.263261 2.600702 1.584295 2.399460 15 O 5.466456 2.600618 3.601007 2.870043 2.363465 16 H 4.510474 1.584223 2.869898 2.360602 3.260925 11 12 13 14 15 11 H 0.000000 12 H 1.786190 0.000000 13 H 1.786187 1.757765 0.000000 14 O 2.537222 3.104751 3.104675 0.000000 15 O 3.277900 2.641128 2.640984 2.246041 0.000000 16 H 4.056359 3.579977 3.579755 2.366535 1.016418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6467529 0.9013683 0.7848097 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 383.5709416738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000454 -0.000024 0.000042 Rot= 1.000000 0.000001 0.000070 0.000003 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) = -458.364894552 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001207928 0.000074092 0.001893705 2 6 -0.001206285 0.000070378 -0.001924366 3 6 0.000123852 -0.000022318 -0.000761766 4 1 -0.000021806 -0.000001907 -0.000108843 5 1 -0.000011081 -0.000016574 -0.000071354 6 1 -0.000011745 0.000014334 -0.000084884 7 8 0.002172820 -0.000022287 0.003451603 8 8 -0.000664288 -0.000017734 -0.001257360 9 1 -0.000641040 -0.000004025 0.004147980 10 6 -0.000113005 -0.000023395 0.000752257 11 1 0.000022577 -0.000001997 0.000102076 12 1 0.000011995 -0.000015736 0.000071687 13 1 0.000012691 0.000013374 0.000085917 14 8 -0.002179316 -0.000023437 -0.003440800 15 8 0.000682605 -0.000019147 0.001277975 16 1 0.000614098 -0.000003620 -0.004133827 ------------------------------------------------------------------- Cartesian Forces: Max 0.004147980 RMS 0.001321832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002595354 RMS 0.000774095 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.01041 0.01703 0.01948 Eigenvalues --- 0.01975 0.02425 0.03095 0.03396 0.03623 Eigenvalues --- 0.06080 0.06171 0.07361 0.07365 0.07593 Eigenvalues --- 0.07605 0.10583 0.11788 0.14889 0.15999 Eigenvalues --- 0.16000 0.16001 0.16196 0.16298 0.21421 Eigenvalues --- 0.23136 0.26198 0.29822 0.32880 0.34570 Eigenvalues --- 0.34631 0.34632 0.34655 0.35128 0.35236 Eigenvalues --- 0.38326 0.45105 0.51981 0.61079 0.88557 Eigenvalues --- 0.890461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80390683D-04 EMin= 7.43040108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00657099 RMS(Int)= 0.00001548 Iteration 2 RMS(Cart)= 0.00001800 RMS(Int)= 0.00000234 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000234 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.16206 -0.00109 0.00000 0.00000 -0.00000 7.16206 R2 2.84011 -0.00101 0.00000 -0.00100 -0.00100 2.83911 R3 2.32499 -0.00260 0.00000 -0.00735 -0.00735 2.31764 R4 2.48684 -0.00132 0.00000 -0.00009 -0.00009 2.48676 R5 2.84014 -0.00103 0.00000 -0.00099 -0.00099 2.83915 R6 2.32499 -0.00259 0.00000 -0.00736 -0.00735 2.31763 R7 2.48687 -0.00134 0.00000 -0.00008 -0.00008 2.48679 R8 2.05341 -0.00002 0.00000 -0.00002 -0.00002 2.05338 R9 2.06292 -0.00002 0.00000 -0.00000 -0.00000 2.06292 R10 2.06293 -0.00002 0.00000 -0.00001 -0.00001 2.06291 R11 2.99375 0.00223 0.00000 0.03933 0.03933 3.03308 R12 1.92077 -0.00187 0.00000 -0.01745 -0.01744 1.90333 R13 2.99388 0.00223 0.00000 0.03939 0.03940 3.03329 R14 2.05340 -0.00002 0.00000 -0.00003 -0.00003 2.05338 R15 2.06292 -0.00002 0.00000 0.00000 0.00000 2.06292 R16 2.06293 -0.00002 0.00000 -0.00001 -0.00001 2.06292 R17 1.92075 -0.00186 0.00000 -0.01745 -0.01745 1.90331 A1 2.13735 0.00021 0.00000 -0.00137 -0.00137 2.13598 A2 1.98594 0.00004 0.00000 -0.00651 -0.00651 1.97943 A3 2.15990 -0.00025 0.00000 0.00788 0.00788 2.16777 A4 2.13735 0.00021 0.00000 -0.00137 -0.00137 2.13598 A5 1.98601 0.00001 0.00000 -0.00649 -0.00648 1.97953 A6 2.15983 -0.00022 0.00000 0.00786 0.00785 2.16768 A7 1.92210 -0.00013 0.00000 -0.00064 -0.00064 1.92146 A8 1.91185 -0.00006 0.00000 0.00023 0.00023 1.91208 A9 1.91191 -0.00008 0.00000 0.00014 0.00014 1.91205 A10 1.92283 0.00009 0.00000 0.00005 0.00005 1.92288 A11 1.92282 0.00009 0.00000 0.00007 0.00006 1.92288 A12 1.87166 0.00009 0.00000 0.00018 0.00018 1.87184 A13 2.17564 -0.00003 0.00000 0.00166 0.00167 2.17731 A14 1.93912 -0.00047 0.00000 -0.00735 -0.00734 1.93178 A15 1.92206 -0.00012 0.00000 -0.00065 -0.00065 1.92140 A16 1.91186 -0.00006 0.00000 0.00024 0.00024 1.91210 A17 1.91192 -0.00008 0.00000 0.00014 0.00014 1.91207 A18 1.92284 0.00008 0.00000 0.00005 0.00005 1.92289 A19 1.92283 0.00009 0.00000 0.00007 0.00007 1.92290 A20 1.87166 0.00009 0.00000 0.00018 0.00018 1.87184 A21 2.17566 -0.00002 0.00000 0.00166 0.00166 2.17732 A22 1.93894 -0.00045 0.00000 -0.00740 -0.00739 1.93154 A23 3.15009 0.00074 0.00000 -0.00220 -0.00220 3.14789 A24 3.15038 0.00071 0.00000 -0.00212 -0.00212 3.14826 A25 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14160 0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00022 -0.00001 0.00000 -0.00029 -0.00029 -0.00007 D2 2.11758 -0.00002 0.00000 -0.00049 -0.00049 2.11709 D3 -2.11716 0.00001 0.00000 -0.00005 -0.00005 -2.11722 D4 3.14136 0.00001 0.00000 0.00033 0.00033 -3.14150 D5 -1.02447 -0.00000 0.00000 0.00013 0.00013 -1.02434 D6 1.02397 0.00003 0.00000 0.00057 0.00057 1.02454 D7 3.14127 0.00001 0.00000 0.00030 0.00030 3.14158 D8 0.00019 -0.00001 0.00000 -0.00038 -0.00039 -0.00020 D9 -3.14129 -0.00001 0.00000 -0.00032 -0.00032 3.14157 D10 -0.00016 0.00001 0.00000 0.00031 0.00031 0.00015 D11 0.00021 -0.00001 0.00000 -0.00028 -0.00028 -0.00007 D12 2.11758 -0.00002 0.00000 -0.00048 -0.00048 2.11710 D13 -2.11718 0.00001 0.00000 -0.00004 -0.00004 -2.11723 D14 3.14137 0.00001 0.00000 0.00032 0.00032 -3.14150 D15 -1.02445 -0.00000 0.00000 0.00012 0.00012 -1.02434 D16 1.02397 0.00003 0.00000 0.00055 0.00055 1.02452 D17 3.14129 0.00001 0.00000 0.00029 0.00029 3.14158 D18 0.00018 -0.00001 0.00000 -0.00037 -0.00037 -0.00019 D19 -3.14129 -0.00001 0.00000 -0.00030 -0.00031 3.14159 D20 -0.00014 0.00001 0.00000 0.00030 0.00030 0.00015 D21 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00004 D22 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.031714 0.001800 NO RMS Displacement 0.006580 0.001200 NO Predicted change in Energy=-1.408125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003594 0.000031 -0.044985 2 6 0 0.003570 0.000027 3.745008 3 6 0 0.029075 0.000036 5.247205 4 1 0 -0.984920 0.000011 5.637747 5 1 0 0.569719 -0.878876 5.603457 6 1 0 0.569670 0.878991 5.603417 7 8 0 -1.043146 -0.000073 3.105839 8 8 0 1.202072 -0.000053 3.201566 9 1 0 1.136926 -0.000062 2.196477 10 6 0 -0.029269 0.000036 -1.547159 11 1 0 0.984700 0.000006 -1.937756 12 1 0 -0.569946 -0.878879 -1.903362 13 1 0 -0.569890 0.878996 -1.903326 14 8 0 1.043195 -0.000073 0.594071 15 8 0 -1.202070 -0.000050 0.498468 16 1 0 -1.136674 -0.000068 1.503529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.790000 0.000000 3 C 5.292291 1.502414 0.000000 4 H 5.766840 2.135316 1.086604 0.000000 5 H 5.745090 2.132330 1.091649 1.786204 0.000000 6 H 5.745054 2.132307 1.091647 1.786208 1.757868 7 O 3.317885 1.226439 2.394808 2.532577 3.100278 8 O 3.463196 1.315954 2.358084 3.273822 2.634631 9 H 2.514943 1.918969 3.245655 4.042842 3.563923 10 C 1.502393 5.292268 6.794614 7.248181 7.229286 11 H 2.135254 5.766838 7.248233 7.827365 7.603587 12 H 2.132324 5.745040 7.229241 7.603484 7.592837 13 H 2.132300 5.745008 7.229206 7.603462 7.793626 14 O 1.226442 3.318015 4.762363 5.436167 5.107878 15 O 1.315935 3.463176 4.905733 5.143864 5.474713 16 H 1.918792 2.514833 3.920980 4.137002 4.526974 6 7 8 9 10 6 H 0.000000 7 O 3.100295 0.000000 8 O 2.634680 2.247258 0.000000 9 H 3.563952 2.362130 1.007198 0.000000 10 C 7.229247 4.762177 4.905771 3.921074 0.000000 11 H 7.603562 5.435993 5.143917 4.137035 1.086600 12 H 7.793623 5.107672 5.474730 4.527076 1.091652 13 H 7.592745 5.107687 5.474714 4.527069 1.091649 14 O 5.107889 3.265241 2.612331 1.605146 2.394795 15 O 5.474694 2.612210 3.617546 2.890353 2.357976 16 H 4.526968 1.605038 2.890166 2.376854 3.245464 11 12 13 14 15 11 H 0.000000 12 H 1.786210 0.000000 13 H 1.786213 1.757875 0.000000 14 O 2.532503 3.100273 3.100290 0.000000 15 O 3.273706 2.634523 2.634576 2.247299 0.000000 16 H 4.042607 3.563761 3.563798 2.361978 1.007186 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6407889 0.8999407 0.7836132 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 383.5780273362 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.000956 0.000160 -0.000005 Rot= 1.000000 -0.000000 -0.000138 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365032922 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084963 -0.000027529 -0.003329415 2 6 0.000087749 -0.000026337 0.003288887 3 6 -0.000000736 0.000006510 0.000000820 4 1 -0.000001379 0.000000900 0.000001411 5 1 -0.000002678 -0.000000474 -0.000009328 6 1 -0.000002555 0.000001741 -0.000003995 7 8 -0.000004709 0.000009709 0.000077067 8 8 -0.000032480 0.000009522 0.000388662 9 1 -0.000042469 -0.000001751 -0.000284850 10 6 0.000015310 0.000006926 -0.000013711 11 1 0.000002483 0.000000953 -0.000010546 12 1 0.000003952 0.000000832 0.000010362 13 1 0.000003812 0.000000493 0.000004751 14 8 -0.000004083 0.000010229 -0.000062705 15 8 0.000053588 0.000009387 -0.000360483 16 1 0.000009157 -0.000001112 0.000303075 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329415 RMS 0.000682965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002490522 RMS 0.000370436 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 4 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-04 DEPred=-1.41D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 6.45D-02 DXNew= 5.0454D-01 1.9343D-01 Trust test= 9.83D-01 RLast= 6.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.01036 0.01713 0.01948 Eigenvalues --- 0.01984 0.02438 0.03101 0.03429 0.03625 Eigenvalues --- 0.06102 0.06234 0.07365 0.07369 0.07591 Eigenvalues --- 0.07603 0.10623 0.11788 0.14889 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16298 0.21444 Eigenvalues --- 0.23154 0.26204 0.29927 0.32883 0.34577 Eigenvalues --- 0.34631 0.34632 0.34655 0.35131 0.35236 Eigenvalues --- 0.38643 0.45105 0.52026 0.61087 0.88124 Eigenvalues --- 0.890361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.89416291D-07 EMin= 7.43039777D-03 Quartic linear search produced a step of -0.02648. Iteration 1 RMS(Cart)= 0.00028680 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.16206 0.00249 0.00000 0.00000 0.00000 7.16206 R2 2.83911 0.00001 0.00003 0.00000 0.00003 2.83914 R3 2.31764 0.00021 0.00019 -0.00005 0.00015 2.31779 R4 2.48676 0.00012 0.00000 -0.00036 -0.00036 2.48640 R5 2.83915 -0.00001 0.00003 -0.00003 -0.00000 2.83915 R6 2.31763 0.00022 0.00019 -0.00004 0.00015 2.31779 R7 2.48679 0.00009 0.00000 -0.00038 -0.00038 2.48641 R8 2.05338 0.00000 0.00000 -0.00001 -0.00001 2.05338 R9 2.06292 -0.00000 0.00000 -0.00001 -0.00001 2.06291 R10 2.06291 -0.00000 0.00000 -0.00000 -0.00000 2.06291 R11 3.03308 0.00048 -0.00104 0.00025 -0.00079 3.03229 R12 1.90333 0.00077 0.00046 0.00052 0.00098 1.90431 R13 3.03329 0.00048 -0.00104 0.00017 -0.00087 3.03242 R14 2.05338 0.00001 0.00000 -0.00000 -0.00000 2.05337 R15 2.06292 -0.00001 -0.00000 -0.00001 -0.00001 2.06291 R16 2.06292 -0.00000 0.00000 -0.00001 -0.00001 2.06291 R17 1.90331 0.00079 0.00046 0.00053 0.00100 1.90430 A1 2.13598 0.00024 0.00004 -0.00029 -0.00025 2.13573 A2 1.97943 0.00028 0.00017 0.00002 0.00019 1.97962 A3 2.16777 -0.00051 -0.00021 0.00027 0.00006 2.16783 A4 2.13598 0.00024 0.00004 -0.00028 -0.00025 2.13574 A5 1.97953 0.00024 0.00017 -0.00005 0.00013 1.97965 A6 2.16768 -0.00048 -0.00021 0.00033 0.00012 2.16780 A7 1.92146 0.00000 0.00002 -0.00004 -0.00002 1.92144 A8 1.91208 -0.00001 -0.00001 -0.00007 -0.00008 1.91200 A9 1.91205 -0.00000 -0.00000 -0.00003 -0.00003 1.91202 A10 1.92288 0.00000 -0.00000 0.00004 0.00004 1.92292 A11 1.92288 0.00000 -0.00000 0.00003 0.00003 1.92291 A12 1.87184 0.00001 -0.00000 0.00007 0.00006 1.87190 A13 2.17731 0.00008 -0.00004 -0.00049 -0.00053 2.17678 A14 1.93178 0.00021 0.00019 -0.00015 0.00004 1.93182 A15 1.92140 0.00002 0.00002 0.00000 0.00002 1.92142 A16 1.91210 -0.00001 -0.00001 -0.00008 -0.00009 1.91201 A17 1.91207 -0.00001 -0.00000 -0.00004 -0.00004 1.91202 A18 1.92289 -0.00000 -0.00000 0.00003 0.00003 1.92292 A19 1.92290 -0.00000 -0.00000 0.00002 0.00002 1.92292 A20 1.87184 0.00001 -0.00000 0.00006 0.00006 1.87190 A21 2.17732 0.00010 -0.00004 -0.00051 -0.00055 2.17677 A22 1.93154 0.00024 0.00020 0.00001 0.00020 1.93175 A23 3.14789 0.00019 0.00006 0.00039 0.00045 3.14834 A24 3.14826 0.00016 0.00006 0.00015 0.00021 3.14847 A25 3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14154 A26 3.14161 0.00000 -0.00000 0.00004 0.00004 3.14164 D1 -0.00007 0.00000 0.00001 0.00014 0.00015 0.00008 D2 2.11709 0.00000 0.00001 0.00013 0.00014 2.11723 D3 -2.11722 0.00000 0.00000 0.00013 0.00014 -2.11708 D4 -3.14150 -0.00000 -0.00001 -0.00015 -0.00015 3.14153 D5 -1.02434 -0.00000 -0.00000 -0.00016 -0.00016 -1.02450 D6 1.02454 -0.00001 -0.00002 -0.00015 -0.00017 1.02438 D7 3.14158 -0.00000 -0.00001 -0.00014 -0.00015 3.14142 D8 -0.00020 0.00000 0.00001 0.00017 0.00018 -0.00002 D9 3.14157 0.00000 0.00001 0.00012 0.00013 -3.14149 D10 0.00015 -0.00000 -0.00001 -0.00017 -0.00018 -0.00003 D11 -0.00007 0.00000 0.00001 0.00013 0.00014 0.00007 D12 2.11710 0.00000 0.00001 0.00012 0.00013 2.11723 D13 -2.11723 0.00000 0.00000 0.00014 0.00014 -2.11709 D14 -3.14150 -0.00000 -0.00001 -0.00014 -0.00015 3.14154 D15 -1.02434 -0.00000 -0.00000 -0.00016 -0.00016 -1.02450 D16 1.02452 -0.00000 -0.00001 -0.00013 -0.00015 1.02437 D17 3.14158 -0.00000 -0.00001 -0.00014 -0.00015 3.14143 D18 -0.00019 0.00000 0.00001 0.00016 0.00017 -0.00002 D19 3.14159 0.00000 0.00001 0.00010 0.00010 -3.14149 D20 0.00015 -0.00000 -0.00001 -0.00018 -0.00019 -0.00003 D21 0.00004 0.00000 -0.00000 0.00002 0.00002 0.00007 D22 0.00005 0.00000 -0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001179 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-3.562404D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.79 -DE/DX = 0.0025 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2264 -DE/DX = 0.0002 ! ! R4 R(1,15) 1.3159 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2264 -DE/DX = 0.0002 ! ! R7 R(2,8) 1.316 -DE/DX = 0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.605 -DE/DX = 0.0005 ! ! R12 R(8,9) 1.0072 -DE/DX = 0.0008 ! ! R13 R(9,14) 1.6051 -DE/DX = 0.0005 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0917 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0072 -DE/DX = 0.0008 ! ! A1 A(10,1,14) 122.3829 -DE/DX = 0.0002 ! ! A2 A(10,1,15) 113.4129 -DE/DX = 0.0003 ! ! A3 A(14,1,15) 124.2042 -DE/DX = -0.0005 ! ! A4 A(3,2,7) 122.3827 -DE/DX = 0.0002 ! ! A5 A(3,2,8) 113.4185 -DE/DX = 0.0002 ! ! A6 A(7,2,8) 124.1988 -DE/DX = -0.0005 ! ! A7 A(2,3,4) 110.0916 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5542 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5525 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1726 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1732 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2483 -DE/DX = 0.0 ! ! A13 A(2,7,16) 124.7506 -DE/DX = 0.0001 ! ! A14 A(2,8,9) 110.6827 -DE/DX = 0.0002 ! ! A15 A(1,10,11) 110.0883 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.555 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5533 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1733 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1739 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2487 -DE/DX = 0.0 ! ! A21 A(1,14,9) 124.7514 -DE/DX = 0.0001 ! ! A22 A(1,15,16) 110.6693 -DE/DX = 0.0002 ! ! A23 L(8,9,14,7,-1) 180.3608 -DE/DX = 0.0002 ! ! A24 L(7,16,15,9,-1) 180.3822 -DE/DX = 0.0002 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0009 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.3001 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.3075 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0055 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.6905 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7019 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.999 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0115 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0011 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0085 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0038 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.3009 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.3081 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0052 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.6901 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7009 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9991 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0109 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0088 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0025 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00828957 RMS(Int)= 0.00377186 Iteration 2 RMS(Cart)= 0.00000682 RMS(Int)= 0.00377186 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00377186 Iteration 1 RMS(Cart)= 0.00238486 RMS(Int)= 0.00108524 Iteration 2 RMS(Cart)= 0.00068619 RMS(Int)= 0.00119127 Iteration 3 RMS(Cart)= 0.00019744 RMS(Int)= 0.00125619 Iteration 4 RMS(Cart)= 0.00005681 RMS(Int)= 0.00127716 Iteration 5 RMS(Cart)= 0.00001635 RMS(Int)= 0.00128337 Iteration 6 RMS(Cart)= 0.00000470 RMS(Int)= 0.00128517 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00128569 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002582 -0.000120 -0.059987 2 6 0 0.002533 -0.000116 3.760010 3 6 0 0.029285 0.000094 5.262183 4 1 0 -0.984389 0.000130 5.653546 5 1 0 0.570219 -0.878802 5.618021 6 1 0 0.570191 0.879101 5.617792 7 8 0 -1.043391 -0.000149 3.113308 8 8 0 1.198983 -0.000102 3.206503 9 1 0 1.131838 -0.000154 2.194967 10 6 0 -0.029410 0.000093 -1.562154 11 1 0 0.984250 0.000129 -1.953551 12 1 0 -0.570359 -0.878802 -1.917970 13 1 0 -0.570328 0.879104 -1.917738 14 8 0 1.043375 -0.000152 0.586662 15 8 0 -1.199015 -0.000103 0.493537 16 1 0 -1.131780 -0.000151 1.505065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.820000 0.000000 3 C 5.322266 1.502412 0.000000 4 H 5.797276 2.135298 1.086600 0.000000 5 H 5.774075 2.132266 1.091644 1.786221 0.000000 6 H 5.773930 2.132279 1.091645 1.786221 1.757903 7 O 3.339623 1.229707 2.401728 2.540923 3.106340 8 O 3.480476 1.318280 2.365167 3.279502 2.642513 9 H 2.524228 1.929945 3.259362 4.054650 3.578370 10 C 1.502407 5.322260 6.824590 7.278621 7.258576 11 H 2.135281 5.797288 7.278653 7.857702 7.633652 12 H 2.132265 5.774058 7.258556 7.633597 7.621815 13 H 2.132278 5.773908 7.258337 7.633373 7.821683 14 O 1.229708 3.339684 4.784232 5.457577 5.129373 15 O 1.318272 3.480454 4.924298 5.164471 5.492051 16 H 1.929890 2.524171 3.932431 4.151099 4.537095 6 7 8 9 10 6 H 0.000000 7 O 3.106310 0.000000 8 O 2.642478 2.244310 0.000000 9 H 3.578305 2.361138 1.013762 0.000000 10 C 7.258361 4.784152 4.924332 3.932488 0.000000 11 H 7.633431 5.457508 5.164521 4.151143 1.086599 12 H 7.821687 5.129284 5.492077 4.537152 1.091644 13 H 7.621351 5.129161 5.491931 4.537048 1.091646 14 O 5.129255 3.276970 2.624459 1.610736 2.401724 15 O 5.491910 2.624389 3.620853 2.885783 2.365131 16 H 4.536993 1.610670 2.885715 2.366418 3.259303 11 12 13 14 15 11 H 0.000000 12 H 1.786223 0.000000 13 H 1.786223 1.757905 0.000000 14 O 2.540901 3.106339 3.106307 0.000000 15 O 3.279465 2.642478 2.642442 2.244323 0.000000 16 H 4.054579 3.578323 3.578253 2.361094 1.013760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6550420 0.8912014 0.7772489 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 382.5714518709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.29D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000503 -0.000081 0.000011 Rot= 1.000000 0.000000 0.000074 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365021269 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262599 0.000021321 0.004170557 2 6 -0.001260972 0.000020335 -0.004185398 3 6 0.000121165 -0.000006853 -0.000767497 4 1 -0.000023054 -0.000000489 -0.000099856 5 1 -0.000010902 -0.000014827 -0.000071553 6 1 -0.000011199 0.000014165 -0.000075486 7 8 0.002176098 -0.000006367 0.003566639 8 8 -0.000610083 -0.000005775 -0.001296526 9 1 -0.000619953 -0.000000137 0.004272687 10 6 -0.000116576 -0.000007164 0.000763968 11 1 0.000023388 -0.000000524 0.000097113 12 1 0.000011272 -0.000014415 0.000071671 13 1 0.000011581 0.000013707 0.000075810 14 8 -0.002179019 -0.000006724 -0.003559548 15 8 0.000616618 -0.000005873 0.001304772 16 1 0.000609036 -0.000000379 -0.004267354 ------------------------------------------------------------------- Cartesian Forces: Max 0.004272687 RMS 0.001551699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002766888 RMS 0.000860875 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.01026 0.01698 0.01944 Eigenvalues --- 0.01970 0.02434 0.03090 0.03430 0.03624 Eigenvalues --- 0.06089 0.06232 0.07366 0.07369 0.07592 Eigenvalues --- 0.07604 0.10623 0.11789 0.14889 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16298 0.21444 Eigenvalues --- 0.23143 0.26200 0.29926 0.32882 0.34577 Eigenvalues --- 0.34631 0.34632 0.34655 0.35131 0.35236 Eigenvalues --- 0.38644 0.45099 0.52004 0.61114 0.88076 Eigenvalues --- 0.890521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90996919D-04 EMin= 7.43039439D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00665026 RMS(Int)= 0.00001579 Iteration 2 RMS(Cart)= 0.00001858 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 Iteration 1 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 -0.00268 0.00000 0.00000 -0.00000 7.21875 R2 2.83914 -0.00101 0.00000 -0.00086 -0.00086 2.83827 R3 2.32381 -0.00277 0.00000 -0.00737 -0.00737 2.31644 R4 2.49117 -0.00141 0.00000 -0.00031 -0.00031 2.49087 R5 2.83915 -0.00101 0.00000 -0.00084 -0.00084 2.83830 R6 2.32381 -0.00277 0.00000 -0.00738 -0.00738 2.31643 R7 2.49119 -0.00141 0.00000 -0.00029 -0.00029 2.49090 R8 2.05338 -0.00001 0.00000 -0.00002 -0.00002 2.05336 R9 2.06291 -0.00002 0.00000 -0.00002 -0.00002 2.06289 R10 2.06291 -0.00002 0.00000 -0.00001 -0.00001 2.06290 R11 3.04373 0.00200 0.00000 0.03998 0.03998 3.08371 R12 1.91573 -0.00222 0.00000 -0.01697 -0.01696 1.89877 R13 3.04385 0.00200 0.00000 0.04001 0.04002 3.08387 R14 2.05337 -0.00001 0.00000 -0.00002 -0.00002 2.05335 R15 2.06291 -0.00002 0.00000 -0.00002 -0.00002 2.06289 R16 2.06291 -0.00002 0.00000 -0.00001 -0.00001 2.06290 R17 1.91573 -0.00222 0.00000 -0.01699 -0.01698 1.89875 A1 2.14237 0.00001 0.00000 -0.00169 -0.00169 2.14068 A2 1.98626 -0.00018 0.00000 -0.00667 -0.00666 1.97960 A3 2.15455 0.00016 0.00000 0.00836 0.00835 2.16290 A4 2.14237 0.00001 0.00000 -0.00170 -0.00169 2.14068 A5 1.98629 -0.00019 0.00000 -0.00662 -0.00662 1.97967 A6 2.15452 0.00017 0.00000 0.00832 0.00831 2.16283 A7 1.92144 -0.00012 0.00000 -0.00059 -0.00059 1.92085 A8 1.91200 -0.00006 0.00000 0.00013 0.00013 1.91213 A9 1.91202 -0.00007 0.00000 0.00018 0.00018 1.91220 A10 1.92292 0.00008 0.00000 0.00006 0.00006 1.92298 A11 1.92291 0.00009 0.00000 0.00005 0.00005 1.92296 A12 1.87190 0.00008 0.00000 0.00020 0.00019 1.87209 A13 2.17947 -0.00011 0.00000 0.00141 0.00141 2.18089 A14 1.93782 -0.00066 0.00000 -0.00738 -0.00738 1.93044 A15 1.92142 -0.00012 0.00000 -0.00062 -0.00062 1.92080 A16 1.91201 -0.00006 0.00000 0.00013 0.00013 1.91214 A17 1.91202 -0.00007 0.00000 0.00019 0.00019 1.91221 A18 1.92292 0.00008 0.00000 0.00007 0.00007 1.92299 A19 1.92292 0.00008 0.00000 0.00006 0.00006 1.92297 A20 1.87190 0.00008 0.00000 0.00020 0.00020 1.87210 A21 2.17947 -0.00010 0.00000 0.00143 0.00143 2.18089 A22 1.93774 -0.00065 0.00000 -0.00750 -0.00749 1.93025 A23 3.15293 0.00059 0.00000 -0.00240 -0.00240 3.15053 A24 3.15306 0.00058 0.00000 -0.00224 -0.00223 3.15083 A25 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 A26 3.14164 -0.00000 0.00000 0.00001 0.00001 3.14165 D1 0.00008 -0.00000 0.00000 0.00020 0.00020 0.00028 D2 2.11723 -0.00002 0.00000 -0.00002 -0.00002 2.11720 D3 -2.11708 0.00001 0.00000 0.00041 0.00041 -2.11667 D4 3.14153 0.00000 0.00000 -0.00021 -0.00020 3.14133 D5 -1.02450 -0.00001 0.00000 -0.00043 -0.00043 -1.02493 D6 1.02438 0.00002 0.00000 -0.00000 -0.00000 1.02437 D7 3.14142 0.00000 0.00000 -0.00025 -0.00025 3.14117 D8 -0.00002 -0.00000 0.00000 0.00020 0.00020 0.00018 D9 -3.14149 -0.00000 0.00000 0.00020 0.00020 -3.14129 D10 -0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00025 D11 0.00007 -0.00000 0.00000 0.00019 0.00019 0.00027 D12 2.11723 -0.00002 0.00000 -0.00003 -0.00003 2.11720 D13 -2.11709 0.00001 0.00000 0.00039 0.00039 -2.11670 D14 3.14154 0.00000 0.00000 -0.00020 -0.00019 3.14134 D15 -1.02450 -0.00001 0.00000 -0.00041 -0.00041 -1.02491 D16 1.02437 0.00002 0.00000 0.00000 0.00000 1.02438 D17 3.14143 0.00000 0.00000 -0.00024 -0.00024 3.14118 D18 -0.00002 -0.00000 0.00000 0.00018 0.00019 0.00016 D19 -3.14149 -0.00000 0.00000 0.00018 0.00018 -3.14131 D20 -0.00003 0.00000 0.00000 -0.00021 -0.00021 -0.00025 D21 0.00007 0.00000 0.00000 0.00005 0.00005 0.00012 D22 0.00006 0.00000 0.00000 0.00004 0.00004 0.00011 Item Value Threshold Converged? Maximum Force 0.002546 0.000450 NO RMS Force 0.000771 0.000300 NO Maximum Displacement 0.031810 0.001800 NO RMS Displacement 0.006659 0.001200 NO Predicted change in Energy=-1.461310D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003285 -0.000337 -0.059985 2 6 0 0.003250 -0.000322 3.760009 3 6 0 0.030248 0.000179 5.261731 4 1 0 -0.983583 0.000294 5.652659 5 1 0 0.571019 -0.878719 5.617780 6 1 0 0.571007 0.879299 5.617267 7 8 0 -1.040551 -0.000278 3.117300 8 8 0 1.203108 -0.000181 3.214295 9 1 0 1.135625 -0.000266 2.211776 10 6 0 -0.030418 0.000178 -1.561690 11 1 0 0.983391 0.000297 -1.952663 12 1 0 -0.571212 -0.878720 -1.917707 13 1 0 -0.571201 0.879305 -1.917180 14 8 0 1.040577 -0.000286 0.582631 15 8 0 -1.203118 -0.000187 0.485740 16 1 0 -1.135435 -0.000257 1.488232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.820000 0.000000 3 C 5.321822 1.501965 0.000000 4 H 5.796145 2.134471 1.086590 0.000000 5 H 5.773941 2.131961 1.091634 1.786244 0.000000 6 H 5.773627 2.132015 1.091640 1.786240 1.758017 7 O 3.342314 1.225804 2.396913 2.535999 3.101809 8 O 3.489455 1.318128 2.359575 3.275246 2.635926 9 H 2.541262 1.918149 3.244085 4.041129 3.562489 10 C 1.501950 5.321805 6.823691 7.277043 7.258029 11 H 2.134423 5.796145 7.277085 7.855566 7.632453 12 H 2.131954 5.773911 7.257999 7.632376 7.621565 13 H 2.132011 5.773579 7.257504 7.631853 7.821185 14 O 1.225807 3.342421 4.786934 5.459158 5.132724 15 O 1.318110 3.489435 4.932675 5.171581 5.500656 16 H 1.918004 2.541175 3.949444 4.167195 4.553773 6 7 8 9 10 6 H 0.000000 7 O 3.101711 0.000000 8 O 2.635775 2.245755 0.000000 9 H 3.562274 2.357057 1.004788 0.000000 10 C 7.257547 4.786786 4.932709 3.949519 0.000000 11 H 7.631943 5.459018 5.171627 4.167221 1.086586 12 H 7.821198 5.132567 5.500680 4.553856 1.091636 13 H 7.620534 5.132246 5.500336 4.553589 1.091642 14 O 5.132419 3.279580 2.636678 1.631915 2.396903 15 O 5.500326 2.636577 3.637985 2.906702 2.359490 16 H 4.553514 1.631829 2.906557 2.383533 3.243931 11 12 13 14 15 11 H 0.000000 12 H 1.786249 0.000000 13 H 1.786245 1.758025 0.000000 14 O 2.535939 3.101806 3.101703 0.000000 15 O 3.275154 2.635846 2.635688 2.245786 0.000000 16 H 4.040939 3.562368 3.562137 2.356935 1.004774 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6481060 0.8896881 0.7759678 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 382.5691263771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.29D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.000963 -0.000127 -0.000007 Rot= 1.000000 0.000000 -0.000139 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365165470 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079669 0.000087244 -0.001290791 2 6 0.000084501 0.000083163 0.001257771 3 6 -0.000008298 -0.000025403 -0.000024098 4 1 -0.000001776 -0.000002200 0.000009360 5 1 -0.000000610 -0.000001652 0.000008317 6 1 -0.000001446 -0.000001146 -0.000007539 7 8 -0.000022749 -0.000027446 0.000080219 8 8 -0.000022175 -0.000023990 0.000356872 9 1 -0.000034298 -0.000001155 -0.000260472 10 6 0.000019454 -0.000026698 0.000014857 11 1 0.000002728 -0.000002339 -0.000016617 12 1 0.000001546 -0.000000636 -0.000008241 13 1 0.000002428 -0.000002333 0.000008459 14 8 0.000014716 -0.000028906 -0.000069390 15 8 0.000037362 -0.000024615 -0.000336576 16 1 0.000008286 -0.000001886 0.000277871 ------------------------------------------------------------------- Cartesian Forces: Max 0.001290791 RMS 0.000277001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028572 RMS 0.000160383 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 5 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-04 DEPred=-1.46D-04 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 5.0454D-01 1.9551D-01 Trust test= 9.87D-01 RLast= 6.52D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.01021 0.01708 0.01944 Eigenvalues --- 0.01981 0.02446 0.03095 0.03457 0.03626 Eigenvalues --- 0.06111 0.06261 0.07370 0.07373 0.07590 Eigenvalues --- 0.07602 0.10668 0.11789 0.14889 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21465 Eigenvalues --- 0.23163 0.26207 0.30004 0.32885 0.34583 Eigenvalues --- 0.34631 0.34632 0.34655 0.35133 0.35236 Eigenvalues --- 0.38954 0.45099 0.52118 0.61123 0.87743 Eigenvalues --- 0.890511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.69234965D-07 EMin= 7.43039070D-03 Quartic linear search produced a step of -0.02148. Iteration 1 RMS(Cart)= 0.00056430 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.21875 0.00103 0.00000 0.00000 0.00000 7.21875 R2 2.83827 0.00000 0.00002 -0.00000 0.00002 2.83829 R3 2.31644 0.00007 0.00016 -0.00003 0.00013 2.31657 R4 2.49087 0.00002 0.00001 -0.00030 -0.00029 2.49057 R5 2.83830 -0.00001 0.00002 -0.00006 -0.00004 2.83826 R6 2.31643 0.00008 0.00016 -0.00002 0.00014 2.31657 R7 2.49090 -0.00001 0.00001 -0.00035 -0.00034 2.49056 R8 2.05336 0.00000 0.00000 -0.00000 0.00000 2.05336 R9 2.06289 0.00000 0.00000 0.00001 0.00001 2.06290 R10 2.06290 -0.00000 0.00000 -0.00001 -0.00001 2.06289 R11 3.08371 0.00019 -0.00086 0.00031 -0.00055 3.08316 R12 1.89877 0.00046 0.00036 0.00045 0.00082 1.89959 R13 3.08387 0.00020 -0.00086 0.00021 -0.00065 3.08323 R14 2.05335 0.00001 0.00000 0.00001 0.00001 2.05336 R15 2.06289 0.00000 0.00000 0.00001 0.00001 2.06290 R16 2.06290 -0.00001 0.00000 -0.00001 -0.00001 2.06289 R17 1.89875 0.00047 0.00036 0.00050 0.00087 1.89962 A1 2.14068 0.00006 0.00004 -0.00030 -0.00027 2.14042 A2 1.97960 0.00010 0.00014 0.00004 0.00018 1.97978 A3 2.16290 -0.00016 -0.00018 0.00027 0.00009 2.16299 A4 2.14068 0.00006 0.00004 -0.00030 -0.00026 2.14042 A5 1.97967 0.00007 0.00014 -0.00008 0.00006 1.97973 A6 2.16283 -0.00014 -0.00018 0.00038 0.00020 2.16303 A7 1.92085 0.00001 0.00001 0.00000 0.00001 1.92086 A8 1.91213 0.00001 -0.00000 0.00007 0.00007 1.91220 A9 1.91220 -0.00001 -0.00000 -0.00009 -0.00009 1.91211 A10 1.92298 -0.00001 -0.00000 -0.00001 -0.00001 1.92297 A11 1.92296 -0.00000 -0.00000 0.00002 0.00002 1.92298 A12 1.87209 -0.00000 -0.00000 0.00001 0.00000 1.87210 A13 2.18089 0.00000 -0.00003 -0.00055 -0.00058 2.18031 A14 1.93044 0.00007 0.00016 -0.00015 0.00001 1.93045 A15 1.92080 0.00002 0.00001 0.00008 0.00009 1.92089 A16 1.91214 0.00001 -0.00000 0.00006 0.00005 1.91219 A17 1.91221 -0.00002 -0.00000 -0.00011 -0.00011 1.91210 A18 1.92299 -0.00001 -0.00000 -0.00003 -0.00003 1.92296 A19 1.92297 -0.00000 -0.00000 -0.00000 -0.00000 1.92297 A20 1.87210 -0.00000 -0.00000 -0.00000 -0.00001 1.87209 A21 2.18089 0.00002 -0.00003 -0.00059 -0.00062 2.18027 A22 1.93025 0.00009 0.00016 0.00016 0.00032 1.93057 A23 3.15053 0.00007 0.00005 0.00046 0.00052 3.15105 A24 3.15083 0.00004 0.00005 0.00002 0.00006 3.15089 A25 3.14152 0.00000 0.00000 0.00017 0.00017 3.14169 A26 3.14165 -0.00000 -0.00000 -0.00013 -0.00013 3.14152 D1 0.00028 -0.00001 -0.00000 -0.00053 -0.00054 -0.00026 D2 2.11720 -0.00001 0.00000 -0.00048 -0.00048 2.11672 D3 -2.11667 -0.00001 -0.00001 -0.00051 -0.00052 -2.11720 D4 3.14133 0.00001 0.00000 0.00059 0.00060 -3.14126 D5 -1.02493 0.00001 0.00001 0.00064 0.00065 -1.02428 D6 1.02437 0.00001 0.00000 0.00061 0.00061 1.02498 D7 3.14117 0.00001 0.00001 0.00064 0.00064 -3.14137 D8 0.00018 -0.00001 -0.00000 -0.00061 -0.00061 -0.00043 D9 -3.14129 -0.00001 -0.00000 -0.00063 -0.00064 3.14126 D10 -0.00025 0.00001 0.00000 0.00051 0.00051 0.00027 D11 0.00027 -0.00001 -0.00000 -0.00051 -0.00051 -0.00025 D12 2.11720 -0.00001 0.00000 -0.00048 -0.00048 2.11673 D13 -2.11670 -0.00001 -0.00001 -0.00048 -0.00048 -2.11718 D14 3.14134 0.00001 0.00000 0.00056 0.00057 -3.14128 D15 -1.02491 0.00001 0.00001 0.00060 0.00060 -1.02430 D16 1.02438 0.00001 -0.00000 0.00060 0.00060 1.02497 D17 3.14118 0.00001 0.00001 0.00062 0.00063 -3.14138 D18 0.00016 -0.00001 -0.00000 -0.00056 -0.00057 -0.00040 D19 -3.14131 -0.00001 -0.00000 -0.00057 -0.00058 3.14130 D20 -0.00025 0.00001 0.00000 0.00052 0.00052 0.00027 D21 0.00012 0.00000 -0.00000 0.00009 0.00009 0.00021 D22 0.00011 0.00000 -0.00000 0.00012 0.00011 0.00022 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001280 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-3.591071D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.82 -DE/DX = 0.001 ! ! R2 R(1,10) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2258 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.3181 -DE/DX = 0.0 ! ! R5 R(2,3) 1.502 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2258 -DE/DX = 0.0001 ! ! R7 R(2,8) 1.3181 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.6318 -DE/DX = 0.0002 ! ! R12 R(8,9) 1.0048 -DE/DX = 0.0005 ! ! R13 R(9,14) 1.6319 -DE/DX = 0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0048 -DE/DX = 0.0005 ! ! A1 A(10,1,14) 122.6522 -DE/DX = 0.0001 ! ! A2 A(10,1,15) 113.4225 -DE/DX = 0.0001 ! ! A3 A(14,1,15) 123.9253 -DE/DX = -0.0002 ! ! A4 A(3,2,7) 122.6521 -DE/DX = 0.0001 ! ! A5 A(3,2,8) 113.4268 -DE/DX = 0.0001 ! ! A6 A(7,2,8) 123.921 -DE/DX = -0.0001 ! ! A7 A(2,3,4) 110.0565 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.557 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.561 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1786 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1777 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2631 -DE/DX = 0.0 ! ! A13 A(2,7,16) 124.9556 -DE/DX = 0.0 ! ! A14 A(2,8,9) 110.6058 -DE/DX = 0.0001 ! ! A15 A(1,10,11) 110.0539 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5574 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5616 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1792 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1783 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2635 -DE/DX = 0.0 ! ! A21 A(1,14,9) 124.956 -DE/DX = 0.0 ! ! A22 A(1,15,16) 110.5952 -DE/DX = 0.0001 ! ! A23 L(8,9,14,7,-1) 180.512 -DE/DX = 0.0001 ! ! A24 L(7,16,15,9,-1) 180.5291 -DE/DX = 0.0 ! ! A25 L(8,9,14,7,-2) 179.9956 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0036 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.3069 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2765 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0152 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7243 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.6924 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0241 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0103 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0175 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0141 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0152 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.3067 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2778 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0144 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.723 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.6925 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0234 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0094 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.016 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0141 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0066 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829356 RMS(Int)= 0.00377131 Iteration 2 RMS(Cart)= 0.00000707 RMS(Int)= 0.00377131 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00377131 Iteration 1 RMS(Cart)= 0.00238529 RMS(Int)= 0.00108478 Iteration 2 RMS(Cart)= 0.00068611 RMS(Int)= 0.00119074 Iteration 3 RMS(Cart)= 0.00019736 RMS(Int)= 0.00125560 Iteration 4 RMS(Cart)= 0.00005677 RMS(Int)= 0.00127655 Iteration 5 RMS(Cart)= 0.00001633 RMS(Int)= 0.00128275 Iteration 6 RMS(Cart)= 0.00000470 RMS(Int)= 0.00128455 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00128506 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002200 0.000295 -0.074988 2 6 0 0.002126 0.000280 3.775009 3 6 0 0.030490 -0.000129 5.276685 4 1 0 -0.982979 -0.000369 5.668551 5 1 0 0.571712 -0.879146 5.631777 6 1 0 0.571460 0.878877 5.632170 7 8 0 -1.040931 0.000066 3.124878 8 8 0 1.199934 0.000207 3.219198 9 1 0 1.130448 0.000213 2.210325 10 6 0 -0.030537 -0.000129 -1.576678 11 1 0 0.982929 -0.000379 -1.968558 12 1 0 -0.571764 -0.879143 -1.931767 13 1 0 -0.571500 0.878875 -1.932172 14 8 0 1.040847 0.000070 0.575157 15 8 0 -1.200000 0.000214 0.480857 16 1 0 -1.130615 0.000199 1.489750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.850000 0.000000 3 C 5.351773 1.501944 0.000000 4 H 5.826677 2.134463 1.086590 0.000000 5 H 5.802582 2.131995 1.091642 1.786243 0.000000 6 H 5.802813 2.131928 1.091636 1.786247 1.758023 7 O 3.364239 1.229081 2.403792 2.544332 3.107760 8 O 3.506678 1.320481 2.366612 3.280920 2.643570 9 H 2.550597 1.929079 3.257679 4.052888 3.576562 10 C 1.501958 5.351787 6.853635 7.307564 7.286783 11 H 2.134500 5.826710 7.307578 7.886078 7.662012 12 H 2.132004 5.802588 7.286780 7.661995 7.649493 13 H 2.131934 5.802835 7.287158 7.662465 7.849261 14 O 1.229079 3.364223 4.808866 5.480742 5.153884 15 O 1.320488 3.506644 4.951169 5.192231 5.517628 16 H 1.929178 2.550591 3.960940 4.181408 4.563721 6 7 8 9 10 6 H 0.000000 7 O 3.107833 0.000000 8 O 2.643761 2.242850 0.000000 9 H 3.576806 2.356119 1.011263 0.000000 10 C 7.287149 4.808901 4.951211 3.960970 0.000000 11 H 7.662471 5.480795 5.192293 4.181486 1.086593 12 H 7.849250 5.153910 5.517664 4.563739 1.091641 13 H 7.650204 5.154263 5.517849 4.563875 1.091635 14 O 5.154222 3.291638 2.648823 1.637621 2.403801 15 O 5.517802 2.648802 3.641181 2.902077 2.366663 16 H 4.563855 1.637586 2.902146 2.373107 3.257784 11 12 13 14 15 11 H 0.000000 12 H 1.786239 0.000000 13 H 1.786243 1.758018 0.000000 14 O 2.544374 3.107764 3.107839 0.000000 15 O 3.280978 2.643616 2.643817 2.242831 0.000000 16 H 4.053020 3.576638 3.576903 2.356211 1.011277 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6622188 0.8810933 0.7696831 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.5685046608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.32D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000528 0.000405 0.000020 Rot= 1.000000 -0.000001 0.000079 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365039562 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001300086 -0.000095827 0.006219086 2 6 -0.001300182 -0.000091484 -0.006202372 3 6 0.000116485 0.000026886 -0.000761386 4 1 -0.000022771 0.000002570 -0.000095332 5 1 -0.000011151 -0.000012280 -0.000080245 6 1 -0.000010406 0.000015474 -0.000062690 7 8 0.002186431 0.000032003 0.003662236 8 8 -0.000577432 0.000027402 -0.001330159 9 1 -0.000595103 -0.000000914 0.004380552 10 6 -0.000123367 0.000028258 0.000768311 11 1 0.000022167 0.000002738 0.000100235 12 1 0.000010541 -0.000012828 0.000080388 13 1 0.000009751 0.000016216 0.000061919 14 8 -0.002181932 0.000033699 -0.003663694 15 8 0.000564832 0.000027599 0.001315990 16 1 0.000612052 0.000000488 -0.004392839 ------------------------------------------------------------------- Cartesian Forces: Max 0.006219086 RMS 0.001834481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004107990 RMS 0.000981591 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.01012 0.01693 0.01941 Eigenvalues --- 0.01966 0.02442 0.03085 0.03457 0.03626 Eigenvalues --- 0.06098 0.06260 0.07369 0.07373 0.07590 Eigenvalues --- 0.07602 0.10667 0.11789 0.14890 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21466 Eigenvalues --- 0.23151 0.26204 0.30004 0.32884 0.34584 Eigenvalues --- 0.34631 0.34632 0.34655 0.35133 0.35236 Eigenvalues --- 0.38955 0.45094 0.52096 0.61149 0.87695 Eigenvalues --- 0.890671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01372664D-04 EMin= 7.43038671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00676215 RMS(Int)= 0.00001640 Iteration 2 RMS(Cart)= 0.00001972 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Iteration 1 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.27544 -0.00411 0.00000 0.00000 -0.00000 7.27544 R2 2.83829 -0.00101 0.00000 -0.00077 -0.00077 2.83751 R3 2.32262 -0.00292 0.00000 -0.00739 -0.00738 2.31524 R4 2.49536 -0.00150 0.00000 -0.00053 -0.00052 2.49484 R5 2.83826 -0.00100 0.00000 -0.00073 -0.00073 2.83753 R6 2.32263 -0.00292 0.00000 -0.00739 -0.00739 2.31524 R7 2.49535 -0.00149 0.00000 -0.00049 -0.00049 2.49486 R8 2.05336 -0.00001 0.00000 -0.00002 -0.00002 2.05334 R9 2.06290 -0.00002 0.00000 -0.00002 -0.00002 2.06288 R10 2.06289 -0.00001 0.00000 -0.00000 -0.00000 2.06289 R11 3.09459 0.00180 0.00000 0.04065 0.04066 3.13525 R12 1.91101 -0.00253 0.00000 -0.01653 -0.01652 1.89449 R13 3.09466 0.00180 0.00000 0.04068 0.04069 3.13534 R14 2.05336 -0.00002 0.00000 -0.00003 -0.00003 2.05334 R15 2.06290 -0.00002 0.00000 -0.00002 -0.00002 2.06289 R16 2.06289 -0.00001 0.00000 0.00000 0.00000 2.06289 R17 1.91104 -0.00254 0.00000 -0.01657 -0.01656 1.89448 A1 2.14705 -0.00016 0.00000 -0.00202 -0.00201 2.14503 A2 1.98641 -0.00037 0.00000 -0.00682 -0.00681 1.97959 A3 2.14973 0.00053 0.00000 0.00884 0.00883 2.15856 A4 2.14705 -0.00016 0.00000 -0.00202 -0.00202 2.14504 A5 1.98636 -0.00036 0.00000 -0.00674 -0.00673 1.97963 A6 2.14977 0.00052 0.00000 0.00876 0.00875 2.15852 A7 1.92086 -0.00012 0.00000 -0.00053 -0.00053 1.92033 A8 1.91220 -0.00008 0.00000 0.00010 0.00010 1.91230 A9 1.91211 -0.00005 0.00000 0.00021 0.00021 1.91232 A10 1.92297 0.00009 0.00000 0.00005 0.00005 1.92302 A11 1.92298 0.00008 0.00000 0.00002 0.00002 1.92300 A12 1.87210 0.00008 0.00000 0.00017 0.00017 1.87227 A13 2.18296 -0.00016 0.00000 0.00124 0.00124 2.18420 A14 1.93648 -0.00082 0.00000 -0.00741 -0.00741 1.92908 A15 1.92089 -0.00012 0.00000 -0.00059 -0.00059 1.92031 A16 1.91219 -0.00008 0.00000 0.00011 0.00011 1.91230 A17 1.91210 -0.00005 0.00000 0.00023 0.00023 1.91233 A18 1.92296 0.00009 0.00000 0.00006 0.00006 1.92302 A19 1.92297 0.00008 0.00000 0.00004 0.00004 1.92301 A20 1.87209 0.00008 0.00000 0.00018 0.00018 1.87227 A21 2.18292 -0.00016 0.00000 0.00128 0.00128 2.18420 A22 1.93661 -0.00083 0.00000 -0.00763 -0.00763 1.92898 A23 3.15562 0.00046 0.00000 -0.00269 -0.00269 3.15293 A24 3.15546 0.00047 0.00000 -0.00238 -0.00238 3.15309 A25 3.14169 -0.00000 0.00000 -0.00015 -0.00015 3.14154 A26 3.14152 0.00000 0.00000 0.00011 0.00011 3.14163 D1 -0.00026 0.00001 0.00000 0.00040 0.00040 0.00014 D2 2.11672 -0.00000 0.00000 0.00017 0.00017 2.11689 D3 -2.11720 0.00002 0.00000 0.00058 0.00058 -2.11662 D4 -3.14126 -0.00001 0.00000 -0.00042 -0.00042 3.14151 D5 -1.02428 -0.00003 0.00000 -0.00065 -0.00065 -1.02493 D6 1.02499 0.00000 0.00000 -0.00024 -0.00024 1.02475 D7 -3.14137 -0.00001 0.00000 -0.00045 -0.00045 3.14136 D8 -0.00043 0.00001 0.00000 0.00044 0.00044 0.00002 D9 3.14126 0.00001 0.00000 0.00042 0.00043 -3.14150 D10 0.00027 -0.00001 0.00000 -0.00039 -0.00039 -0.00013 D11 -0.00025 0.00001 0.00000 0.00038 0.00038 0.00013 D12 2.11672 -0.00000 0.00000 0.00017 0.00017 2.11689 D13 -2.11718 0.00002 0.00000 0.00055 0.00055 -2.11663 D14 -3.14128 -0.00001 0.00000 -0.00040 -0.00040 3.14151 D15 -1.02430 -0.00003 0.00000 -0.00062 -0.00061 -1.02492 D16 1.02498 0.00000 0.00000 -0.00023 -0.00023 1.02475 D17 -3.14138 -0.00001 0.00000 -0.00044 -0.00044 3.14137 D18 -0.00040 0.00001 0.00000 0.00041 0.00041 0.00001 D19 3.14130 0.00001 0.00000 0.00038 0.00038 -3.14151 D20 0.00027 -0.00001 0.00000 -0.00041 -0.00041 -0.00014 D21 0.00021 -0.00000 0.00000 -0.00003 -0.00003 0.00018 D22 0.00022 -0.00000 0.00000 -0.00005 -0.00005 0.00017 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000780 0.000300 NO Maximum Displacement 0.031993 0.001800 NO RMS Displacement 0.006772 0.001200 NO Predicted change in Energy=-1.513399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003013 -0.000151 -0.074986 2 6 0 0.002961 -0.000145 3.775009 3 6 0 0.031423 0.000082 5.276295 4 1 0 -0.982217 0.000070 5.667692 5 1 0 0.572406 -0.878891 5.631824 6 1 0 0.572284 0.879230 5.631591 7 8 0 -1.038129 -0.000179 3.129120 8 8 0 1.204208 -0.000041 3.227297 9 1 0 1.134577 -0.000123 2.227197 10 6 0 -0.031550 0.000082 -1.576262 11 1 0 0.982079 0.000070 -1.967685 12 1 0 -0.572547 -0.878892 -1.931773 13 1 0 -0.572422 0.879234 -1.931534 14 8 0 1.038112 -0.000183 0.570852 15 8 0 -1.204244 -0.000045 0.472736 16 1 0 -1.134508 -0.000117 1.472821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.850000 0.000000 3 C 5.351391 1.501555 0.000000 4 H 5.825563 2.133735 1.086581 0.000000 5 H 5.802669 2.131719 1.091631 1.786257 0.000000 6 H 5.802525 2.131742 1.091634 1.786253 1.758121 7 O 3.367158 1.225170 2.398813 2.539188 3.103142 8 O 3.516028 1.320221 2.360893 3.276581 2.636911 9 H 2.567909 1.917362 3.242521 4.039532 3.560864 10 C 1.501548 5.351383 6.852847 7.306069 7.286554 11 H 2.133709 5.825565 7.306093 7.883999 7.661132 12 H 2.131716 5.802652 7.286536 7.661088 7.649766 13 H 2.131740 5.802500 7.286311 7.660881 7.848950 14 O 1.225172 3.367219 4.811925 5.482655 5.157757 15 O 1.320211 3.516014 4.959945 5.199699 5.526758 16 H 1.917286 2.567860 3.978167 4.197635 4.580733 6 7 8 9 10 6 H 0.000000 7 O 3.103087 0.000000 8 O 2.636868 2.244485 0.000000 9 H 3.560805 2.352470 1.002521 0.000000 10 C 7.286334 4.811842 4.959968 3.978211 0.000000 11 H 7.660930 5.482577 5.199729 4.197653 1.086579 12 H 7.848955 5.157667 5.526775 4.580779 1.091632 13 H 7.649262 5.157564 5.526579 4.580629 1.091635 14 O 5.157659 3.294770 2.661633 1.659152 2.398807 15 O 5.526569 2.661573 3.658996 2.923734 2.360849 16 H 4.580585 1.659101 2.923659 2.391199 3.242441 11 12 13 14 15 11 H 0.000000 12 H 1.786260 0.000000 13 H 1.786256 1.758126 0.000000 14 O 2.539155 3.103140 3.103083 0.000000 15 O 3.276532 2.636869 2.636824 2.244502 0.000000 16 H 4.039433 3.560801 3.560734 2.352409 1.002513 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6543141 0.8795018 0.7683234 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 381.5578190525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.32D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.000982 -0.000278 -0.000014 Rot= 1.000000 0.000001 -0.000142 -0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365189252 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084506 0.000035718 0.000530998 2 6 0.000088031 0.000034339 -0.000548689 3 6 -0.000011998 -0.000010160 -0.000020792 4 1 -0.000001889 -0.000000956 0.000010509 5 1 -0.000000847 -0.000000418 0.000004017 6 1 -0.000001174 -0.000000902 -0.000002779 7 8 -0.000028049 -0.000011344 0.000074890 8 8 -0.000028875 -0.000010782 0.000334587 9 1 -0.000026072 0.000000346 -0.000247826 10 6 0.000017630 -0.000010637 0.000016347 11 1 0.000002415 -0.000001010 -0.000014356 12 1 0.000001337 0.000000165 -0.000003956 13 1 0.000001684 -0.000001550 0.000003154 14 8 0.000023011 -0.000011868 -0.000069078 15 8 0.000036418 -0.000010761 -0.000324759 16 1 0.000012884 -0.000000179 0.000257732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548689 RMS 0.000141612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269277 RMS 0.000064146 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 6 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-1.51D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 6.60D-02 DXNew= 5.0454D-01 1.9797D-01 Trust test= 9.89D-01 RLast= 6.60D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.01007 0.01703 0.01940 Eigenvalues --- 0.01977 0.02455 0.03091 0.03480 0.03628 Eigenvalues --- 0.06121 0.06277 0.07373 0.07377 0.07589 Eigenvalues --- 0.07600 0.10711 0.11790 0.14891 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21487 Eigenvalues --- 0.23172 0.26213 0.30066 0.32885 0.34589 Eigenvalues --- 0.34631 0.34632 0.34655 0.35135 0.35236 Eigenvalues --- 0.39258 0.45094 0.52220 0.61156 0.87424 Eigenvalues --- 0.890691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.22255989D-07 EMin= 7.43038244D-03 Quartic linear search produced a step of -0.01825. Iteration 1 RMS(Cart)= 0.00031208 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.27544 -0.00027 0.00000 0.00000 0.00000 7.27545 R2 2.83751 -0.00000 0.00001 -0.00000 0.00001 2.83753 R3 2.31524 -0.00005 0.00013 -0.00002 0.00012 2.31536 R4 2.49484 -0.00010 0.00001 -0.00031 -0.00030 2.49454 R5 2.83753 -0.00001 0.00001 -0.00002 -0.00001 2.83752 R6 2.31524 -0.00005 0.00013 -0.00001 0.00012 2.31536 R7 2.49486 -0.00011 0.00001 -0.00033 -0.00032 2.49454 R8 2.05334 0.00001 0.00000 0.00000 0.00000 2.05334 R9 2.06288 0.00000 0.00000 0.00000 0.00000 2.06289 R10 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R11 3.13525 -0.00006 -0.00074 0.00029 -0.00045 3.13479 R12 1.89449 0.00019 0.00030 0.00045 0.00076 1.89525 R13 3.13534 -0.00006 -0.00074 0.00024 -0.00050 3.13484 R14 2.05334 0.00001 0.00000 0.00001 0.00001 2.05334 R15 2.06289 0.00000 0.00000 0.00000 0.00000 2.06289 R16 2.06289 -0.00000 -0.00000 -0.00001 -0.00001 2.06289 R17 1.89448 0.00019 0.00030 0.00047 0.00077 1.89525 A1 2.14503 -0.00009 0.00004 -0.00030 -0.00026 2.14477 A2 1.97959 -0.00006 0.00012 -0.00000 0.00012 1.97972 A3 2.15856 0.00015 -0.00016 0.00030 0.00014 2.15870 A4 2.14504 -0.00009 0.00004 -0.00030 -0.00026 2.14477 A5 1.97963 -0.00007 0.00012 -0.00005 0.00007 1.97971 A6 2.15852 0.00016 -0.00016 0.00035 0.00019 2.15870 A7 1.92033 0.00001 0.00001 0.00002 0.00003 1.92036 A8 1.91230 0.00000 -0.00000 0.00002 0.00002 1.91231 A9 1.91232 -0.00001 -0.00000 -0.00004 -0.00005 1.91228 A10 1.92302 -0.00001 -0.00000 -0.00001 -0.00001 1.92301 A11 1.92300 -0.00000 -0.00000 0.00001 0.00001 1.92301 A12 1.87227 -0.00000 -0.00000 0.00000 -0.00000 1.87227 A13 2.18420 -0.00005 -0.00002 -0.00058 -0.00060 2.18360 A14 1.92908 -0.00006 0.00014 -0.00003 0.00011 1.92918 A15 1.92031 0.00002 0.00001 0.00005 0.00006 1.92037 A16 1.91230 0.00000 -0.00000 0.00001 0.00001 1.91231 A17 1.91233 -0.00001 -0.00000 -0.00005 -0.00005 1.91227 A18 1.92302 -0.00001 -0.00000 -0.00001 -0.00001 1.92301 A19 1.92301 -0.00000 -0.00000 -0.00000 -0.00000 1.92301 A20 1.87227 -0.00000 -0.00000 -0.00000 -0.00001 1.87226 A21 2.18420 -0.00005 -0.00002 -0.00059 -0.00062 2.18358 A22 1.92898 -0.00005 0.00014 0.00009 0.00023 1.92921 A23 3.15293 -0.00004 0.00005 0.00032 0.00037 3.15330 A24 3.15309 -0.00006 0.00004 0.00014 0.00018 3.15327 A25 3.14154 0.00000 0.00000 0.00008 0.00009 3.14163 A26 3.14163 -0.00000 -0.00000 -0.00006 -0.00006 3.14157 D1 0.00014 -0.00001 -0.00001 -0.00020 -0.00020 -0.00007 D2 2.11689 -0.00000 -0.00000 -0.00017 -0.00018 2.11672 D3 -2.11662 -0.00001 -0.00001 -0.00020 -0.00021 -2.11683 D4 3.14151 0.00000 0.00001 0.00022 0.00022 -3.14146 D5 -1.02493 0.00001 0.00001 0.00024 0.00025 -1.02467 D6 1.02475 0.00000 0.00000 0.00022 0.00022 1.02497 D7 3.14136 0.00001 0.00001 0.00024 0.00025 -3.14158 D8 0.00002 -0.00000 -0.00001 -0.00022 -0.00023 -0.00021 D9 -3.14150 -0.00000 -0.00001 -0.00022 -0.00023 3.14146 D10 -0.00013 0.00000 0.00001 0.00020 0.00020 0.00007 D11 0.00013 -0.00001 -0.00001 -0.00019 -0.00020 -0.00007 D12 2.11689 -0.00000 -0.00000 -0.00017 -0.00018 2.11671 D13 -2.11663 -0.00001 -0.00001 -0.00018 -0.00019 -2.11683 D14 3.14151 0.00000 0.00001 0.00021 0.00021 -3.14146 D15 -1.02492 0.00001 0.00001 0.00022 0.00024 -1.02468 D16 1.02475 0.00000 0.00000 0.00021 0.00022 1.02496 D17 3.14137 0.00001 0.00001 0.00024 0.00024 -3.14158 D18 0.00001 -0.00000 -0.00001 -0.00020 -0.00021 -0.00020 D19 -3.14151 -0.00000 -0.00001 -0.00019 -0.00020 3.14147 D20 -0.00014 0.00000 0.00001 0.00021 0.00021 0.00008 D21 0.00018 -0.00000 0.00000 0.00001 0.00001 0.00019 D22 0.00017 -0.00000 0.00000 0.00002 0.00002 0.00019 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000938 0.001800 YES RMS Displacement 0.000312 0.001200 YES Predicted change in Energy=-2.653645D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.85 -DE/DX = -0.0003 ! ! R2 R(1,10) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2252 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3202 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2252 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3202 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.6591 -DE/DX = -0.0001 ! ! R12 R(8,9) 1.0025 -DE/DX = 0.0002 ! ! R13 R(9,14) 1.6592 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0025 -DE/DX = 0.0002 ! ! A1 A(10,1,14) 122.9014 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 113.4224 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 123.6762 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 122.9015 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 113.4246 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 123.6739 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 110.0269 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5665 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5681 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1806 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.18 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2729 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.1456 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 110.528 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 110.0256 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5667 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5684 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.181 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1804 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2732 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.1455 -DE/DX = 0.0 ! ! A22 A(1,15,16) 110.5226 -DE/DX = 0.0 ! ! A23 L(8,9,14,7,-1) 180.6496 -DE/DX = 0.0 ! ! A24 L(7,16,15,9,-1) 180.6585 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9972 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0022 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0079 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2889 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2734 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0049 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7239 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7138 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0132 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.001 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0055 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0074 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0076 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2889 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0048 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7235 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7136 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.013 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0006 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0047 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0077 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0101 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00829777 RMS(Int)= 0.00377070 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00377069 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00377069 Iteration 1 RMS(Cart)= 0.00238570 RMS(Int)= 0.00108425 Iteration 2 RMS(Cart)= 0.00068601 RMS(Int)= 0.00119015 Iteration 3 RMS(Cart)= 0.00019727 RMS(Int)= 0.00125494 Iteration 4 RMS(Cart)= 0.00005673 RMS(Int)= 0.00127586 Iteration 5 RMS(Cart)= 0.00001631 RMS(Int)= 0.00128205 Iteration 6 RMS(Cart)= 0.00000469 RMS(Int)= 0.00128384 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00128436 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001868 0.000088 -0.089987 2 6 0 0.001800 0.000084 3.790011 3 6 0 0.031643 -0.000037 5.291264 4 1 0 -0.981627 -0.000174 5.683624 5 1 0 0.573000 -0.879061 5.646108 6 1 0 0.572804 0.879061 5.646218 7 8 0 -1.038539 -0.000038 3.136718 8 8 0 1.200988 0.000097 3.232165 9 1 0 1.129466 0.000068 2.225743 10 6 0 -0.031718 -0.000037 -1.591244 11 1 0 0.981547 -0.000180 -1.983617 12 1 0 -0.573082 -0.879059 -1.946082 13 1 0 -0.572879 0.879062 -1.946196 14 8 0 1.038476 -0.000037 0.563298 15 8 0 -1.201049 0.000099 0.467875 16 1 0 -1.129543 0.000062 1.474300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.880000 0.000000 3 C 5.381355 1.501550 0.000000 4 H 5.856152 2.133753 1.086582 0.000000 5 H 5.831480 2.131727 1.091634 1.786256 0.000000 6 H 5.831543 2.131701 1.091632 1.786255 1.758121 7 O 3.389146 1.228453 2.405692 2.547542 3.109144 8 O 3.533208 1.322590 2.367965 3.282295 2.644695 9 H 2.577309 1.928358 3.256169 4.051377 3.575111 10 C 1.501554 5.381360 6.882800 7.336623 7.315575 11 H 2.133762 5.856166 7.336635 7.914584 7.691037 12 H 2.131730 5.831479 7.315569 7.691019 7.678207 13 H 2.131703 5.831546 7.315674 7.691182 7.876999 14 O 1.228453 3.389155 4.833981 5.504413 5.179219 15 O 1.322590 3.533190 4.978415 5.220363 5.543850 16 H 1.928379 2.577296 3.989683 4.211923 4.590805 6 7 8 9 10 6 H 0.000000 7 O 3.109153 0.000000 8 O 2.644777 2.241560 0.000000 9 H 3.575213 2.351621 1.008960 0.000000 10 C 7.315676 4.833975 4.978438 3.989704 0.000000 11 H 7.691198 5.504415 5.220396 4.211958 1.086583 12 H 7.876996 5.179207 5.543869 4.590823 1.091634 13 H 7.678368 5.179350 5.543880 4.590825 1.091632 14 O 5.179357 3.307035 2.673810 1.664933 2.405695 15 O 5.543859 2.673787 3.662115 2.919143 2.367975 16 H 4.590809 1.664907 2.919156 2.380712 3.256191 11 12 13 14 15 11 H 0.000000 12 H 1.786255 0.000000 13 H 1.786255 1.758121 0.000000 14 O 2.547551 3.109145 3.109154 0.000000 15 O 3.282307 2.644702 2.644789 2.241557 0.000000 16 H 4.051406 3.575125 3.575235 2.351644 1.008962 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6684614 0.8710494 0.7621213 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 380.5647084056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.35D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000561 0.000154 0.000009 Rot= 1.000000 -0.000000 0.000082 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364961584 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001335069 -0.000033397 0.008016190 2 6 -0.001333949 -0.000032177 -0.008014069 3 6 0.000120841 0.000009448 -0.000761210 4 1 -0.000023067 0.000000867 -0.000096702 5 1 -0.000010313 -0.000013813 -0.000073568 6 1 -0.000010003 0.000014915 -0.000067404 7 8 0.002193975 0.000011648 0.003752699 8 8 -0.000536578 0.000009267 -0.001359401 9 1 -0.000589694 -0.000000302 0.004502340 10 6 -0.000122261 0.000009833 0.000763103 11 1 0.000022951 0.000000926 0.000097772 12 1 0.000010186 -0.000013889 0.000073630 13 1 0.000009861 0.000015060 0.000067193 14 8 -0.002193326 0.000012157 -0.003751801 15 8 0.000532831 0.000009160 0.001355221 16 1 0.000593476 0.000000297 -0.004503992 ------------------------------------------------------------------- Cartesian Forces: Max 0.008016190 RMS 0.002124157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005377002 RMS 0.001112487 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00998 0.01688 0.01937 Eigenvalues --- 0.01963 0.02451 0.03080 0.03480 0.03628 Eigenvalues --- 0.06108 0.06275 0.07373 0.07376 0.07589 Eigenvalues --- 0.07600 0.10710 0.11790 0.14891 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21487 Eigenvalues --- 0.23161 0.26209 0.30066 0.32885 0.34589 Eigenvalues --- 0.34631 0.34632 0.34655 0.35135 0.35236 Eigenvalues --- 0.39260 0.45089 0.52196 0.61181 0.87376 Eigenvalues --- 0.890851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11420477D-04 EMin= 7.43037772D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00687041 RMS(Int)= 0.00001698 Iteration 2 RMS(Cart)= 0.00002070 RMS(Int)= 0.00000238 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000238 Iteration 1 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00538 0.00000 0.00000 -0.00000 7.33214 R2 2.83753 -0.00100 0.00000 -0.00067 -0.00067 2.83686 R3 2.32144 -0.00306 0.00000 -0.00741 -0.00740 2.31404 R4 2.49933 -0.00158 0.00000 -0.00071 -0.00070 2.49863 R5 2.83752 -0.00100 0.00000 -0.00069 -0.00069 2.83683 R6 2.32144 -0.00306 0.00000 -0.00740 -0.00740 2.31404 R7 2.49933 -0.00158 0.00000 -0.00072 -0.00072 2.49861 R8 2.05334 -0.00001 0.00000 -0.00002 -0.00002 2.05333 R9 2.06289 -0.00002 0.00000 0.00000 0.00000 2.06289 R10 2.06289 -0.00001 0.00000 -0.00001 -0.00001 2.06288 R11 3.14622 0.00162 0.00000 0.04136 0.04137 3.18759 R12 1.90666 -0.00283 0.00000 -0.01620 -0.01619 1.89047 R13 3.14627 0.00162 0.00000 0.04132 0.04133 3.18760 R14 2.05334 -0.00001 0.00000 -0.00001 -0.00001 2.05333 R15 2.06289 -0.00002 0.00000 -0.00000 -0.00000 2.06289 R16 2.06289 -0.00001 0.00000 -0.00001 -0.00001 2.06288 R17 1.90666 -0.00283 0.00000 -0.01618 -0.01617 1.89049 A1 2.15140 -0.00031 0.00000 -0.00234 -0.00234 2.14906 A2 1.98634 -0.00053 0.00000 -0.00686 -0.00686 1.97948 A3 2.14545 0.00084 0.00000 0.00920 0.00920 2.15465 A4 2.15140 -0.00031 0.00000 -0.00234 -0.00234 2.14906 A5 1.98633 -0.00052 0.00000 -0.00691 -0.00690 1.97943 A6 2.14546 0.00083 0.00000 0.00925 0.00924 2.15469 A7 1.92036 -0.00012 0.00000 -0.00052 -0.00052 1.91985 A8 1.91231 -0.00007 0.00000 0.00020 0.00020 1.91251 A9 1.91228 -0.00006 0.00000 0.00014 0.00014 1.91241 A10 1.92301 0.00008 0.00000 0.00002 0.00002 1.92303 A11 1.92301 0.00008 0.00000 0.00003 0.00003 1.92304 A12 1.87227 0.00008 0.00000 0.00015 0.00015 1.87241 A13 2.18621 -0.00021 0.00000 0.00115 0.00115 2.18736 A14 1.93526 -0.00098 0.00000 -0.00764 -0.00764 1.92762 A15 1.92037 -0.00012 0.00000 -0.00049 -0.00049 1.91988 A16 1.91231 -0.00007 0.00000 0.00020 0.00020 1.91251 A17 1.91227 -0.00006 0.00000 0.00013 0.00013 1.91240 A18 1.92301 0.00008 0.00000 0.00002 0.00002 1.92302 A19 1.92301 0.00008 0.00000 0.00003 0.00003 1.92304 A20 1.87226 0.00008 0.00000 0.00014 0.00014 1.87241 A21 2.18619 -0.00021 0.00000 0.00113 0.00114 2.18733 A22 1.93529 -0.00099 0.00000 -0.00753 -0.00752 1.92777 A23 3.15786 0.00036 0.00000 -0.00270 -0.00270 3.15516 A24 3.15783 0.00036 0.00000 -0.00286 -0.00286 3.15498 A25 3.14163 -0.00000 0.00000 0.00004 0.00004 3.14167 A26 3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14154 D1 -0.00007 0.00000 0.00000 -0.00021 -0.00021 -0.00028 D2 2.11671 -0.00001 0.00000 -0.00038 -0.00038 2.11634 D3 -2.11683 0.00002 0.00000 -0.00002 -0.00002 -2.11685 D4 -3.14146 -0.00000 0.00000 0.00025 0.00025 -3.14121 D5 -1.02467 -0.00002 0.00000 0.00008 0.00008 -1.02459 D6 1.02497 0.00001 0.00000 0.00044 0.00044 1.02541 D7 -3.14158 -0.00000 0.00000 0.00026 0.00026 -3.14132 D8 -0.00021 0.00000 0.00000 -0.00025 -0.00025 -0.00046 D9 3.14146 0.00000 0.00000 -0.00025 -0.00025 3.14121 D10 0.00007 -0.00000 0.00000 0.00021 0.00021 0.00029 D11 -0.00007 0.00000 0.00000 -0.00020 -0.00020 -0.00027 D12 2.11671 -0.00001 0.00000 -0.00038 -0.00037 2.11634 D13 -2.11683 0.00002 0.00000 -0.00000 -0.00000 -2.11683 D14 -3.14146 -0.00000 0.00000 0.00024 0.00023 -3.14123 D15 -1.02468 -0.00002 0.00000 0.00006 0.00006 -1.02462 D16 1.02496 0.00001 0.00000 0.00044 0.00044 1.02540 D17 -3.14157 -0.00000 0.00000 0.00025 0.00025 -3.14133 D18 -0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00043 D19 3.14148 0.00000 0.00000 -0.00022 -0.00023 3.14125 D20 0.00008 -0.00000 0.00000 0.00021 0.00022 0.00029 D21 0.00019 -0.00000 0.00000 0.00003 0.00003 0.00021 D22 0.00019 -0.00000 0.00000 0.00003 0.00003 0.00023 Item Value Threshold Converged? Maximum Force 0.002707 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.032153 0.001800 NO RMS Displacement 0.006880 0.001200 NO Predicted change in Energy=-1.563871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002831 0.000334 -0.089986 2 6 0 0.002749 0.000318 3.790009 3 6 0 0.032624 -0.000145 5.290897 4 1 0 -0.980829 -0.000420 5.682757 5 1 0 0.573848 -0.879253 5.645735 6 1 0 0.573552 0.878959 5.646179 7 8 0 -1.035810 0.000086 3.141251 8 8 0 1.205397 0.000228 3.240578 9 1 0 1.133720 0.000225 2.242757 10 6 0 -0.032655 -0.000145 -1.590889 11 1 0 0.980801 -0.000431 -1.982751 12 1 0 -0.573879 -0.879250 -1.945731 13 1 0 -0.573570 0.878957 -1.946190 14 8 0 1.035707 0.000092 0.558803 15 8 0 -1.205478 0.000235 0.459468 16 1 0 -1.133927 0.000210 1.457309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.880000 0.000000 3 C 5.381000 1.501185 0.000000 4 H 5.855002 2.133054 1.086574 0.000000 5 H 5.831358 2.131553 1.091634 1.786264 0.000000 6 H 5.831620 2.131477 1.091628 1.786266 1.758213 7 O 3.392335 1.224538 2.400527 2.542101 3.104300 8 O 3.542947 1.322209 2.362033 3.277777 2.637635 9 H 2.594887 1.916529 3.240920 4.037935 3.559100 10 C 1.501200 5.381015 6.882096 7.335187 7.315013 11 H 2.133094 5.855028 7.335189 7.912522 7.689717 12 H 2.131562 5.831369 7.315016 7.689720 7.677737 13 H 2.131482 5.831649 7.315444 7.690254 7.876878 14 O 1.224535 3.392300 4.837239 5.506480 5.182995 15 O 1.322218 3.542925 4.987545 5.228118 5.553095 16 H 1.916638 2.594903 4.007148 4.228221 4.607913 6 7 8 9 10 6 H 0.000000 7 O 3.104372 0.000000 8 O 2.637861 2.243407 0.000000 9 H 3.559388 2.348223 1.000392 0.000000 10 C 7.315427 4.837300 4.987570 4.007153 0.000000 11 H 7.690238 5.506552 5.228156 4.228275 1.086576 12 H 7.876865 5.183049 5.553117 4.607907 1.091633 13 H 7.678539 5.183448 5.553328 4.608068 1.091627 14 O 5.183376 3.310622 2.687138 1.686804 2.400536 15 O 5.553294 2.687145 3.680610 2.941422 2.362092 16 H 4.608071 1.686798 2.941511 2.399823 3.241036 11 12 13 14 15 11 H 0.000000 12 H 1.786260 0.000000 13 H 1.786262 1.758207 0.000000 14 O 2.542147 3.104304 3.104379 0.000000 15 O 3.277842 2.637687 2.637925 2.243385 0.000000 16 H 4.038080 3.559184 3.559494 2.348323 1.000403 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6596492 0.8693908 0.7606930 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 380.5475904197 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.35D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001033 0.000149 0.000008 Rot= 1.000000 -0.000000 -0.000147 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.365116431 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090422 -0.000106928 0.002153544 2 6 0.000089626 -0.000102166 -0.002133315 3 6 -0.000017556 0.000030546 -0.000005828 4 1 -0.000001624 0.000002785 0.000013019 5 1 -0.000002401 0.000002956 -0.000010261 6 1 -0.000001422 0.000000555 0.000009456 7 8 -0.000027143 0.000035095 0.000064527 8 8 -0.000043370 0.000029596 0.000311011 9 1 -0.000009010 0.000000344 -0.000249462 10 6 0.000009643 0.000032059 0.000013537 11 1 0.000000953 0.000002973 -0.000007545 12 1 0.000001730 0.000002334 0.000010426 13 1 0.000000698 0.000001396 -0.000010311 14 8 0.000033081 0.000036862 -0.000067919 15 8 0.000029373 0.000030015 -0.000327363 16 1 0.000027843 0.000001577 0.000236484 ------------------------------------------------------------------- Cartesian Forces: Max 0.002153544 RMS 0.000446532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001413321 RMS 0.000213481 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 7 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.55D-04 DEPred=-1.56D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 5.0454D-01 2.0047D-01 Trust test= 9.90D-01 RLast= 6.68D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00993 0.01700 0.01937 Eigenvalues --- 0.01975 0.02465 0.03086 0.03498 0.03629 Eigenvalues --- 0.06133 0.06285 0.07376 0.07380 0.07587 Eigenvalues --- 0.07598 0.10752 0.11790 0.14891 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21508 Eigenvalues --- 0.23184 0.26223 0.30122 0.32885 0.34593 Eigenvalues --- 0.34632 0.34632 0.34655 0.35138 0.35236 Eigenvalues --- 0.39559 0.45090 0.52323 0.61185 0.87156 Eigenvalues --- 0.890881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.06370393D-07 EMin= 7.43037368D-03 Quartic linear search produced a step of -0.01633. Iteration 1 RMS(Cart)= 0.00063871 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.33214 -0.00141 0.00000 0.00000 0.00000 7.33214 R2 2.83686 -0.00001 0.00001 -0.00001 0.00000 2.83686 R3 2.31404 -0.00017 0.00012 -0.00001 0.00011 2.31415 R4 2.49863 -0.00021 0.00001 -0.00035 -0.00034 2.49829 R5 2.83683 0.00001 0.00001 0.00006 0.00007 2.83690 R6 2.31404 -0.00017 0.00012 -0.00002 0.00010 2.31414 R7 2.49861 -0.00019 0.00001 -0.00030 -0.00028 2.49833 R8 2.05333 0.00001 0.00000 0.00000 0.00000 2.05333 R9 2.06289 -0.00001 -0.00000 -0.00002 -0.00002 2.06287 R10 2.06288 0.00000 0.00000 0.00001 0.00001 2.06288 R11 3.18759 -0.00029 -0.00068 0.00027 -0.00040 3.18718 R12 1.89047 -0.00005 0.00026 0.00049 0.00075 1.89122 R13 3.18760 -0.00030 -0.00067 0.00031 -0.00037 3.18723 R14 2.05333 0.00000 0.00000 -0.00001 -0.00001 2.05332 R15 2.06289 -0.00001 0.00000 -0.00002 -0.00002 2.06287 R16 2.06288 0.00000 0.00000 0.00001 0.00001 2.06289 R17 1.89049 -0.00005 0.00026 0.00042 0.00069 1.89117 A1 2.14906 -0.00022 0.00004 -0.00029 -0.00025 2.14881 A2 1.97948 -0.00020 0.00011 -0.00011 -0.00000 1.97948 A3 2.15465 0.00043 -0.00015 0.00040 0.00025 2.15490 A4 2.14906 -0.00022 0.00004 -0.00029 -0.00026 2.14881 A5 1.97943 -0.00019 0.00011 0.00003 0.00014 1.97957 A6 2.15469 0.00041 -0.00015 0.00027 0.00012 2.15481 A7 1.91985 0.00002 0.00001 0.00006 0.00007 1.91992 A8 1.91251 -0.00002 -0.00000 -0.00013 -0.00014 1.91237 A9 1.91241 0.00001 -0.00000 0.00007 0.00007 1.91248 A10 1.92303 -0.00000 -0.00000 0.00001 0.00001 1.92305 A11 1.92304 -0.00001 -0.00000 -0.00002 -0.00002 1.92302 A12 1.87241 -0.00000 -0.00000 0.00001 0.00001 1.87242 A13 2.18736 -0.00010 -0.00002 -0.00062 -0.00063 2.18673 A14 1.92762 -0.00017 0.00012 0.00022 0.00034 1.92796 A15 1.91988 0.00001 0.00001 -0.00003 -0.00002 1.91986 A16 1.91251 -0.00002 -0.00000 -0.00012 -0.00012 1.91238 A17 1.91240 0.00001 -0.00000 0.00009 0.00009 1.91249 A18 1.92302 0.00000 -0.00000 0.00004 0.00004 1.92306 A19 1.92304 -0.00001 -0.00000 -0.00000 -0.00000 1.92303 A20 1.87241 -0.00000 -0.00000 0.00002 0.00002 1.87243 A21 2.18733 -0.00010 -0.00002 -0.00056 -0.00058 2.18675 A22 1.92777 -0.00018 0.00012 -0.00015 -0.00003 1.92774 A23 3.15516 -0.00015 0.00004 -0.00003 0.00002 3.15518 A24 3.15498 -0.00013 0.00005 0.00047 0.00052 3.15549 A25 3.14167 -0.00000 -0.00000 -0.00018 -0.00019 3.14149 A26 3.14154 -0.00000 0.00000 0.00013 0.00013 3.14167 D1 -0.00028 0.00002 0.00000 0.00069 0.00069 0.00041 D2 2.11634 0.00001 0.00001 0.00064 0.00065 2.11698 D3 -2.11685 0.00001 0.00000 0.00065 0.00065 -2.11620 D4 -3.14121 -0.00001 -0.00000 -0.00076 -0.00076 3.14121 D5 -1.02459 -0.00001 -0.00000 -0.00081 -0.00081 -1.02540 D6 1.02541 -0.00002 -0.00001 -0.00080 -0.00081 1.02461 D7 -3.14132 -0.00002 -0.00000 -0.00078 -0.00078 3.14108 D8 -0.00046 0.00001 0.00000 0.00081 0.00082 0.00036 D9 3.14121 0.00001 0.00000 0.00079 0.00079 -3.14118 D10 0.00029 -0.00001 -0.00000 -0.00067 -0.00067 -0.00038 D11 -0.00027 0.00002 0.00000 0.00066 0.00066 0.00039 D12 2.11634 0.00001 0.00001 0.00063 0.00064 2.11698 D13 -2.11683 0.00001 0.00000 0.00060 0.00060 -2.11623 D14 -3.14123 -0.00001 -0.00000 -0.00072 -0.00073 3.14123 D15 -1.02462 -0.00001 -0.00000 -0.00075 -0.00075 -1.02537 D16 1.02540 -0.00002 -0.00001 -0.00078 -0.00079 1.02461 D17 -3.14133 -0.00002 -0.00000 -0.00076 -0.00077 3.14109 D18 -0.00043 0.00001 0.00000 0.00076 0.00076 0.00033 D19 3.14125 0.00001 0.00000 0.00071 0.00071 -3.14122 D20 0.00029 -0.00001 -0.00000 -0.00068 -0.00068 -0.00039 D21 0.00021 -0.00000 -0.00000 -0.00014 -0.00014 0.00007 D22 0.00023 -0.00000 -0.00000 -0.00016 -0.00016 0.00006 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000639 0.001200 YES Predicted change in Energy=-3.466877D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.88 -DE/DX = -0.0014 ! ! R2 R(1,10) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2245 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3222 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5012 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2245 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3222 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.6868 -DE/DX = -0.0003 ! ! R12 R(8,9) 1.0004 -DE/DX = 0.0 ! ! R13 R(9,14) 1.6868 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 1.0004 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 123.132 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 113.4159 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 123.4521 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 123.1322 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 113.413 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 123.4548 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.9991 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5788 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5732 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1816 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1823 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2813 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.3265 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 110.4446 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 110.0011 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5785 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5726 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1811 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1818 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.281 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.3247 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 110.4529 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 180.7776 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 180.7668 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0047 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.997 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2571 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2863 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.022 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7048 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7518 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0157 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0262 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0217 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0165 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0154 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2573 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2853 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0209 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7063 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.751 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0153 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0247 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0196 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0168 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0122 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830226 RMS(Int)= 0.00377001 Iteration 2 RMS(Cart)= 0.00000760 RMS(Int)= 0.00377000 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00377000 Iteration 1 RMS(Cart)= 0.00238609 RMS(Int)= 0.00108366 Iteration 2 RMS(Cart)= 0.00068587 RMS(Int)= 0.00118948 Iteration 3 RMS(Cart)= 0.00019716 RMS(Int)= 0.00125420 Iteration 4 RMS(Cart)= 0.00005668 RMS(Int)= 0.00127509 Iteration 5 RMS(Cart)= 0.00001629 RMS(Int)= 0.00128127 Iteration 6 RMS(Cart)= 0.00000468 RMS(Int)= 0.00128306 Iteration 7 RMS(Cart)= 0.00000135 RMS(Int)= 0.00128357 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001615 -0.000445 -0.104985 2 6 0 0.001571 -0.000425 3.805013 3 6 0 0.032769 0.000211 5.305911 4 1 0 -0.980313 0.000378 5.698737 5 1 0 0.574166 -0.878766 5.660774 6 1 0 0.574186 0.879443 5.660139 7 8 0 -1.036194 -0.000297 3.148816 8 8 0 1.202156 -0.000221 3.245403 9 1 0 1.128828 -0.000316 2.241251 10 6 0 -0.032931 0.000210 -1.605860 11 1 0 0.980139 0.000384 -1.998705 12 1 0 -0.574343 -0.878769 -1.960701 13 1 0 -0.574365 0.879450 -1.960048 14 8 0 1.036203 -0.000306 0.551135 15 8 0 -1.202189 -0.000230 0.454602 16 1 0 -1.128650 -0.000301 1.458715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.910000 0.000000 3 C 5.411006 1.501223 0.000000 4 H 5.885664 2.133140 1.086576 0.000000 5 H 5.860628 2.131478 1.091622 1.786265 0.000000 6 H 5.860240 2.131560 1.091631 1.786256 1.758209 7 O 3.414319 1.227824 2.407435 2.550534 3.110451 8 O 3.560080 1.324600 2.369211 3.283598 2.645795 9 H 2.604367 1.927708 3.254764 4.050022 3.573858 10 C 1.501201 5.410983 6.912084 7.365777 7.344735 11 H 2.133077 5.885638 7.365795 7.943172 7.720450 12 H 2.131467 5.860599 7.344716 7.720408 7.707526 13 H 2.131552 5.860189 7.344102 7.719751 7.904896 14 O 1.227827 3.414409 4.859504 5.528485 5.205150 15 O 1.324582 3.560097 5.006029 5.248826 5.570592 16 H 1.927528 2.604326 4.018683 4.242616 4.618288 6 7 8 9 10 6 H 0.000000 7 O 3.110307 0.000000 8 O 2.645582 2.240433 0.000000 9 H 3.573569 2.347550 1.006826 0.000000 10 C 7.344139 4.859370 5.006016 4.018700 0.000000 11 H 7.719808 5.528342 5.248806 4.242563 1.086571 12 H 7.904912 5.205015 5.570576 4.618319 1.091624 13 H 7.706259 5.204587 5.570150 4.617983 1.091633 14 O 5.204742 3.323067 2.699375 1.692653 2.407420 15 O 5.570183 2.699322 3.683673 2.936963 2.369108 16 H 4.617961 1.692628 2.936820 2.389261 3.254569 11 12 13 14 15 11 H 0.000000 12 H 1.786272 0.000000 13 H 1.786262 1.758219 0.000000 14 O 2.550456 3.110446 3.110295 0.000000 15 O 3.283485 2.645697 2.645475 2.240472 0.000000 16 H 4.049783 3.573705 3.573392 2.347400 1.006802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6738501 0.8610755 0.7545712 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.5616745731 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.38D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000609 -0.000477 -0.000023 Rot= 1.000000 0.000001 0.000084 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364798940 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367888 0.000125510 0.009582941 2 6 -0.001364580 0.000119957 -0.009621085 3 6 0.000129551 -0.000035719 -0.000768047 4 1 -0.000023515 -0.000003393 -0.000100678 5 1 -0.000008572 -0.000017652 -0.000057729 6 1 -0.000009613 0.000013346 -0.000080914 7 8 0.002198461 -0.000040569 0.003836880 8 8 -0.000491096 -0.000035596 -0.001385304 9 1 -0.000594563 -0.000000100 0.004627309 10 6 -0.000116330 -0.000037459 0.000756494 11 1 0.000024686 -0.000003593 0.000091616 12 1 0.000009718 -0.000016432 0.000057699 13 1 0.000010819 0.000011884 0.000082041 14 8 -0.002209350 -0.000042599 -0.003827492 15 8 0.000512139 -0.000036128 0.001408608 16 1 0.000564357 -0.000001458 -0.004602340 ------------------------------------------------------------------- Cartesian Forces: Max 0.009621085 RMS 0.002398617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006497176 RMS 0.001240614 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00984 0.01684 0.01934 Eigenvalues --- 0.01960 0.02461 0.03075 0.03498 0.03628 Eigenvalues --- 0.06120 0.06284 0.07376 0.07379 0.07588 Eigenvalues --- 0.07599 0.10751 0.11790 0.14892 0.15999 Eigenvalues --- 0.16000 0.16001 0.16197 0.16299 0.21508 Eigenvalues --- 0.23173 0.26220 0.30121 0.32884 0.34593 Eigenvalues --- 0.34632 0.34632 0.34655 0.35138 0.35236 Eigenvalues --- 0.39561 0.45084 0.52298 0.61210 0.87108 Eigenvalues --- 0.891031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.20899337D-04 EMin= 7.43036812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00699084 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00002211 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.38883 -0.00650 0.00000 0.00000 -0.00000 7.38883 R2 2.83686 -0.00099 0.00000 -0.00057 -0.00057 2.83629 R3 2.32026 -0.00319 0.00000 -0.00741 -0.00741 2.31285 R4 2.50310 -0.00163 0.00000 -0.00090 -0.00090 2.50220 R5 2.83690 -0.00101 0.00000 -0.00062 -0.00062 2.83628 R6 2.32025 -0.00319 0.00000 -0.00740 -0.00740 2.31285 R7 2.50313 -0.00166 0.00000 -0.00094 -0.00094 2.50219 R8 2.05333 -0.00001 0.00000 -0.00002 -0.00002 2.05332 R9 2.06287 -0.00001 0.00000 0.00001 0.00001 2.06288 R10 2.06288 -0.00002 0.00000 -0.00001 -0.00001 2.06287 R11 3.19860 0.00146 0.00000 0.04198 0.04198 3.24059 R12 1.90263 -0.00310 0.00000 -0.01586 -0.01585 1.88678 R13 3.19865 0.00147 0.00000 0.04191 0.04192 3.24057 R14 2.05332 -0.00001 0.00000 -0.00000 -0.00000 2.05332 R15 2.06287 -0.00001 0.00000 0.00001 0.00001 2.06288 R16 2.06289 -0.00002 0.00000 -0.00002 -0.00002 2.06287 R17 1.90258 -0.00309 0.00000 -0.01581 -0.01580 1.88678 A1 2.15543 -0.00044 0.00000 -0.00264 -0.00264 2.15279 A2 1.98610 -0.00065 0.00000 -0.00692 -0.00692 1.97918 A3 2.14166 0.00109 0.00000 0.00957 0.00956 2.15122 A4 2.15542 -0.00044 0.00000 -0.00264 -0.00264 2.15279 A5 1.98619 -0.00068 0.00000 -0.00703 -0.00702 1.97916 A6 2.14157 0.00112 0.00000 0.00967 0.00966 2.15124 A7 1.91992 -0.00012 0.00000 -0.00050 -0.00050 1.91942 A8 1.91237 -0.00004 0.00000 0.00025 0.00025 1.91262 A9 1.91248 -0.00008 0.00000 0.00009 0.00009 1.91257 A10 1.92305 0.00008 0.00000 0.00001 0.00001 1.92305 A11 1.92302 0.00009 0.00000 0.00004 0.00004 1.92306 A12 1.87242 0.00008 0.00000 0.00013 0.00013 1.87255 A13 2.18929 -0.00025 0.00000 0.00107 0.00107 2.19036 A14 1.93407 -0.00114 0.00000 -0.00778 -0.00778 1.92630 A15 1.91986 -0.00011 0.00000 -0.00042 -0.00042 1.91944 A16 1.91238 -0.00004 0.00000 0.00024 0.00024 1.91262 A17 1.91249 -0.00008 0.00000 0.00008 0.00008 1.91257 A18 1.92306 0.00007 0.00000 -0.00001 -0.00001 1.92305 A19 1.92303 0.00009 0.00000 0.00002 0.00002 1.92305 A20 1.87243 0.00008 0.00000 0.00012 0.00012 1.87255 A21 2.18931 -0.00024 0.00000 0.00103 0.00104 2.19035 A22 1.93385 -0.00111 0.00000 -0.00750 -0.00750 1.92635 A23 3.15974 0.00028 0.00000 -0.00283 -0.00283 3.15691 A24 3.16005 0.00025 0.00000 -0.00322 -0.00322 3.15683 A25 3.14149 0.00000 0.00000 0.00009 0.00009 3.14158 A26 3.14167 0.00000 0.00000 -0.00005 -0.00005 3.14162 D1 0.00041 -0.00002 0.00000 -0.00052 -0.00052 -0.00010 D2 2.11698 -0.00003 0.00000 -0.00065 -0.00065 2.11634 D3 -2.11619 -0.00000 0.00000 -0.00032 -0.00032 -2.11651 D4 3.14121 0.00001 0.00000 0.00058 0.00057 -3.14140 D5 -1.02540 0.00001 0.00000 0.00045 0.00044 -1.02496 D6 1.02460 0.00003 0.00000 0.00077 0.00077 1.02538 D7 3.14108 0.00002 0.00000 0.00059 0.00059 -3.14151 D8 0.00035 -0.00002 0.00000 -0.00059 -0.00060 -0.00024 D9 -3.14118 -0.00002 0.00000 -0.00056 -0.00056 3.14144 D10 -0.00038 0.00002 0.00000 0.00052 0.00052 0.00015 D11 0.00040 -0.00002 0.00000 -0.00050 -0.00050 -0.00010 D12 2.11698 -0.00003 0.00000 -0.00065 -0.00064 2.11634 D13 -2.11622 -0.00000 0.00000 -0.00029 -0.00029 -2.11651 D14 3.14123 0.00001 0.00000 0.00055 0.00055 -3.14141 D15 -1.02537 0.00000 0.00000 0.00040 0.00040 -1.02497 D16 1.02461 0.00003 0.00000 0.00076 0.00076 1.02537 D17 3.14109 0.00002 0.00000 0.00057 0.00058 -3.14151 D18 0.00033 -0.00002 0.00000 -0.00056 -0.00056 -0.00023 D19 -3.14122 -0.00002 0.00000 -0.00050 -0.00051 3.14146 D20 -0.00038 0.00002 0.00000 0.00053 0.00053 0.00015 D21 0.00007 0.00000 0.00000 0.00003 0.00003 0.00011 D22 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.002779 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.032363 0.001800 NO RMS Displacement 0.007001 0.001200 NO Predicted change in Energy=-1.611503D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002729 0.000118 -0.104985 2 6 0 0.002653 0.000112 3.805011 3 6 0 0.033769 -0.000020 5.305580 4 1 0 -0.979519 -0.000144 5.697851 5 1 0 0.575059 -0.879136 5.660281 6 1 0 0.574887 0.879157 5.660384 7 8 0 -1.033492 -0.000024 3.153586 8 8 0 1.206714 0.000044 3.254113 9 1 0 1.133294 0.000010 2.258377 10 6 0 -0.033824 -0.000020 -1.605561 11 1 0 0.979466 -0.000150 -1.997830 12 1 0 -0.575115 -0.879134 -1.960263 13 1 0 -0.574935 0.879157 -1.960372 14 8 0 1.033406 -0.000022 0.546453 15 8 0 -1.206791 0.000047 0.445915 16 1 0 -1.133425 0.000004 1.441656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.910000 0.000000 3 C 5.410688 1.500892 0.000000 4 H 5.884473 2.132488 1.086568 0.000000 5 H 5.860479 2.131373 1.091628 1.786267 0.000000 6 H 5.860532 2.131333 1.091625 1.786267 1.758293 7 O 3.417713 1.223908 2.402109 2.544837 3.105446 8 O 3.570195 1.324104 2.363116 3.278943 2.638482 9 H 2.622218 1.915836 3.239507 4.036578 3.557734 10 C 1.500898 5.410695 6.911472 7.364384 7.344116 11 H 2.132503 5.884482 7.364384 7.941104 7.718991 12 H 2.131377 5.860484 7.344118 7.718994 7.706853 13 H 2.131335 5.860543 7.344218 7.719147 7.904962 14 O 1.223906 3.417696 4.862979 5.530711 5.209045 15 O 1.324106 3.570193 5.015509 5.256850 5.580104 16 H 1.915874 2.622236 4.036367 4.258977 4.635580 6 7 8 9 10 6 H 0.000000 7 O 3.105459 0.000000 8 O 2.638596 2.242461 0.000000 9 H 3.557861 2.344432 0.998439 0.000000 10 C 7.344211 4.863005 5.015513 4.036357 0.000000 11 H 7.719140 5.530741 5.256858 4.258986 1.086569 12 H 7.904958 5.209069 5.580107 4.635567 1.091628 13 H 7.707010 5.209203 5.580140 4.635600 1.091625 14 O 5.209173 3.327042 2.713201 1.714835 2.402113 15 O 5.580134 2.713211 3.702835 2.959902 2.363135 16 H 4.635613 1.714845 2.959942 2.409367 3.239545 11 12 13 14 15 11 H 0.000000 12 H 1.786266 0.000000 13 H 1.786266 1.758292 0.000000 14 O 2.544856 3.105448 3.105461 0.000000 15 O 3.278965 2.638498 2.638616 2.242452 0.000000 16 H 4.036629 3.557759 3.557894 2.344471 0.998440 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6642167 0.8593561 0.7530810 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 379.5392197653 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.38D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001079 0.000326 0.000018 Rot= 1.000000 -0.000001 -0.000152 0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364958798 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092000 -0.000048223 0.003546044 2 6 0.000092060 -0.000046613 -0.003539759 3 6 -0.000014673 0.000013805 -0.000007677 4 1 -0.000001722 0.000001260 0.000010786 5 1 -0.000001876 0.000001646 -0.000005095 6 1 -0.000001423 -0.000000008 0.000004172 7 8 -0.000030510 0.000015871 0.000060952 8 8 -0.000043461 0.000013134 0.000292439 9 1 -0.000012360 0.000000797 -0.000224490 10 6 0.000012019 0.000014314 0.000010611 11 1 0.000001481 0.000001334 -0.000008756 12 1 0.000001634 0.000001436 0.000005161 13 1 0.000001162 0.000000290 -0.000004480 14 8 0.000032999 0.000016465 -0.000062160 15 8 0.000036995 0.000013214 -0.000299994 16 1 0.000019676 0.000001279 0.000222248 ------------------------------------------------------------------- Cartesian Forces: Max 0.003546044 RMS 0.000727676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002419405 RMS 0.000358347 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 8 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.61D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-02 DXNew= 5.0454D-01 2.0286D-01 Trust test= 9.92D-01 RLast= 6.76D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00980 0.01696 0.01933 Eigenvalues --- 0.01972 0.02474 0.03082 0.03512 0.03630 Eigenvalues --- 0.06146 0.06289 0.07379 0.07382 0.07586 Eigenvalues --- 0.07597 0.10790 0.11790 0.14892 0.15999 Eigenvalues --- 0.16000 0.16002 0.16197 0.16299 0.21528 Eigenvalues --- 0.23196 0.26231 0.30165 0.32885 0.34596 Eigenvalues --- 0.34632 0.34632 0.34655 0.35140 0.35236 Eigenvalues --- 0.39846 0.45085 0.52426 0.61215 0.86930 Eigenvalues --- 0.891081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81580097D-07 EMin= 7.43036315D-03 Quartic linear search produced a step of -0.01373. Iteration 1 RMS(Cart)= 0.00030838 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.38883 -0.00242 0.00000 0.00000 0.00000 7.38883 R2 2.83629 -0.00000 0.00001 0.00001 0.00001 2.83630 R3 2.31285 -0.00027 0.00010 -0.00000 0.00010 2.31295 R4 2.50220 -0.00029 0.00001 -0.00032 -0.00031 2.50189 R5 2.83628 0.00000 0.00001 0.00004 0.00004 2.83632 R6 2.31285 -0.00027 0.00010 -0.00001 0.00009 2.31294 R7 2.50219 -0.00028 0.00001 -0.00030 -0.00029 2.50191 R8 2.05332 0.00001 0.00000 0.00000 0.00000 2.05332 R9 2.06288 -0.00000 -0.00000 -0.00001 -0.00001 2.06287 R10 2.06287 0.00000 0.00000 0.00000 0.00000 2.06287 R11 3.24059 -0.00049 -0.00058 0.00027 -0.00030 3.24028 R12 1.88678 -0.00027 0.00022 0.00043 0.00065 1.88743 R13 3.24057 -0.00049 -0.00058 0.00028 -0.00029 3.24028 R14 2.05332 0.00000 0.00000 -0.00000 -0.00000 2.05331 R15 2.06288 -0.00000 -0.00000 -0.00001 -0.00001 2.06287 R16 2.06287 0.00000 0.00000 0.00000 0.00000 2.06288 R17 1.88678 -0.00027 0.00022 0.00040 0.00062 1.88740 A1 2.15279 -0.00034 0.00004 -0.00028 -0.00025 2.15254 A2 1.97918 -0.00031 0.00009 -0.00006 0.00003 1.97921 A3 2.15122 0.00065 -0.00013 0.00034 0.00021 2.15143 A4 2.15279 -0.00034 0.00004 -0.00028 -0.00025 2.15254 A5 1.97916 -0.00031 0.00010 -0.00000 0.00010 1.97926 A6 2.15124 0.00064 -0.00013 0.00028 0.00015 2.15139 A7 1.91942 0.00001 0.00001 0.00004 0.00005 1.91947 A8 1.91262 -0.00001 -0.00000 -0.00007 -0.00008 1.91255 A9 1.91257 0.00000 -0.00000 0.00002 0.00002 1.91259 A10 1.92305 -0.00000 -0.00000 0.00001 0.00001 1.92306 A11 1.92306 -0.00001 -0.00000 -0.00001 -0.00001 1.92305 A12 1.87255 0.00000 -0.00000 0.00001 0.00001 1.87255 A13 2.19036 -0.00014 -0.00001 -0.00057 -0.00058 2.18978 A14 1.92630 -0.00028 0.00011 0.00013 0.00024 1.92653 A15 1.91944 0.00001 0.00001 -0.00000 0.00001 1.91944 A16 1.91262 -0.00001 -0.00000 -0.00007 -0.00007 1.91255 A17 1.91257 0.00001 -0.00000 0.00003 0.00003 1.91260 A18 1.92305 -0.00000 0.00000 0.00002 0.00002 1.92307 A19 1.92305 -0.00001 -0.00000 0.00000 0.00000 1.92306 A20 1.87255 0.00000 -0.00000 0.00002 0.00001 1.87256 A21 2.19035 -0.00014 -0.00001 -0.00054 -0.00056 2.18979 A22 1.92635 -0.00029 0.00010 -0.00003 0.00007 1.92642 A23 3.15691 -0.00022 0.00004 0.00008 0.00012 3.15703 A24 3.15683 -0.00022 0.00004 0.00030 0.00035 3.15718 A25 3.14158 0.00000 -0.00000 -0.00002 -0.00002 3.14156 A26 3.14162 -0.00000 0.00000 -0.00000 0.00000 3.14162 D1 -0.00010 0.00001 0.00001 0.00030 0.00031 0.00021 D2 2.11634 0.00001 0.00001 0.00029 0.00029 2.11663 D3 -2.11651 0.00000 0.00000 0.00028 0.00029 -2.11622 D4 -3.14140 -0.00001 -0.00001 -0.00033 -0.00034 3.14145 D5 -1.02496 -0.00001 -0.00001 -0.00035 -0.00036 -1.02532 D6 1.02538 -0.00001 -0.00001 -0.00035 -0.00036 1.02501 D7 -3.14151 -0.00001 -0.00001 -0.00034 -0.00034 3.14133 D8 -0.00024 0.00001 0.00001 0.00036 0.00037 0.00013 D9 3.14144 0.00001 0.00001 0.00033 0.00033 -3.14141 D10 0.00015 -0.00001 -0.00001 -0.00031 -0.00032 -0.00017 D11 -0.00010 0.00001 0.00001 0.00030 0.00030 0.00020 D12 2.11634 0.00001 0.00001 0.00029 0.00029 2.11663 D13 -2.11651 0.00000 0.00000 0.00027 0.00027 -2.11624 D14 -3.14141 -0.00001 -0.00001 -0.00032 -0.00033 3.14145 D15 -1.02497 -0.00001 -0.00001 -0.00033 -0.00033 -1.02531 D16 1.02537 -0.00001 -0.00001 -0.00035 -0.00036 1.02501 D17 -3.14151 -0.00001 -0.00001 -0.00033 -0.00034 3.14133 D18 -0.00023 0.00001 0.00001 0.00035 0.00035 0.00012 D19 3.14146 0.00001 0.00001 0.00030 0.00031 -3.14142 D20 0.00015 -0.00001 -0.00001 -0.00031 -0.00032 -0.00017 D21 0.00011 -0.00000 -0.00000 -0.00003 -0.00003 0.00008 D22 0.00011 -0.00000 -0.00000 -0.00004 -0.00004 0.00008 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.000780 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-2.208781D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.91 -DE/DX = -0.0024 ! ! R2 R(1,10) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2239 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3241 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2239 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3241 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.7148 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.9984 -DE/DX = -0.0003 ! ! R13 R(9,14) 1.7148 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9984 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 123.3455 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 113.3986 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 123.2559 -DE/DX = 0.0006 ! ! A4 A(3,2,7) 123.3455 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 113.3977 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 123.2568 -DE/DX = 0.0006 ! ! A7 A(2,3,4) 109.9748 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5852 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5822 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1829 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1831 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.289 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.4984 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 110.3686 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.9755 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5851 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.582 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1827 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1829 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2889 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.4977 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 110.3718 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 180.8777 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 180.8731 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0059 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2572 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2673 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.011 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7259 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7497 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0046 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0139 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0085 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0084 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0058 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2571 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.267 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0105 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7266 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7493 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0045 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0134 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0077 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0086 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0062 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00830707 RMS(Int)= 0.00376924 Iteration 2 RMS(Cart)= 0.00000787 RMS(Int)= 0.00376924 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00376924 Iteration 1 RMS(Cart)= 0.00238647 RMS(Int)= 0.00108301 Iteration 2 RMS(Cart)= 0.00068571 RMS(Int)= 0.00118874 Iteration 3 RMS(Cart)= 0.00019703 RMS(Int)= 0.00125338 Iteration 4 RMS(Cart)= 0.00005662 RMS(Int)= 0.00127423 Iteration 5 RMS(Cart)= 0.00001627 RMS(Int)= 0.00128040 Iteration 6 RMS(Cart)= 0.00000468 RMS(Int)= 0.00128218 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00128270 Iteration 8 RMS(Cart)= 0.00000039 RMS(Int)= 0.00128284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001496 -0.000209 -0.119985 2 6 0 0.001436 -0.000201 3.820013 3 6 0 0.033963 0.000100 5.320576 4 1 0 -0.978939 0.000143 5.713846 5 1 0 0.575543 -0.878964 5.674943 6 1 0 0.575483 0.879330 5.674636 7 8 0 -1.033940 -0.000164 3.161210 8 8 0 1.203418 -0.000095 3.258914 9 1 0 1.128267 -0.000145 2.256914 10 6 0 -0.034075 0.000100 -1.620537 11 1 0 0.978822 0.000143 -2.013812 12 1 0 -0.575663 -0.878964 -1.974894 13 1 0 -0.575601 0.879334 -1.974581 14 8 0 1.033903 -0.000169 0.538784 15 8 0 -1.203476 -0.000098 0.441095 16 1 0 -1.128226 -0.000140 1.443073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.940000 0.000000 3 C 5.440677 1.500915 0.000000 4 H 5.915148 2.132543 1.086569 0.000000 5 H 5.889515 2.131335 1.091622 1.786269 0.000000 6 H 5.889324 2.131369 1.091626 1.786264 1.758293 7 O 3.439794 1.227202 2.408999 2.553228 3.111523 8 O 3.587308 1.326496 2.370248 3.284718 2.646475 9 H 2.631733 1.926921 3.253233 4.048542 3.572219 10 C 1.500905 5.440666 6.941446 7.394994 7.373494 11 H 2.132511 5.915133 7.394999 7.971796 7.749350 12 H 2.131329 5.889501 7.373485 7.749334 7.735973 13 H 2.131364 5.889301 7.373190 7.749036 7.932966 14 O 1.227203 3.439833 4.885224 5.552729 5.230918 15 O 1.326486 3.587324 5.033943 5.277529 5.597363 16 H 1.926829 2.631726 4.047927 4.273381 4.645846 6 7 8 9 10 6 H 0.000000 7 O 3.111441 0.000000 8 O 2.646394 2.239490 0.000000 9 H 3.572096 2.343691 1.004814 0.000000 10 C 7.373205 4.885164 5.033928 4.047921 0.000000 11 H 7.749058 5.552663 5.277508 4.273341 1.086567 12 H 7.932972 5.230858 5.597347 4.645848 1.091623 13 H 7.735342 5.230672 5.597122 4.645664 1.091627 14 O 5.230740 3.339624 2.725407 1.720720 2.408992 15 O 5.597145 2.725393 3.705839 2.955372 2.370195 16 H 4.645667 1.720722 2.955308 2.398770 3.253132 11 12 13 14 15 11 H 0.000000 12 H 1.786272 0.000000 13 H 1.786267 1.758298 0.000000 14 O 2.553191 3.111521 3.111435 0.000000 15 O 3.284661 2.646424 2.646340 2.239510 0.000000 16 H 4.048420 3.572136 3.572005 2.343616 1.004799 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6784801 0.8511859 0.7470467 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.5618084939 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.42D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000609 -0.000180 -0.000010 Rot= 1.000000 0.000000 0.000086 -0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364562616 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001399388 0.000055675 0.010993257 2 6 -0.001397568 0.000053770 -0.011013033 3 6 0.000129198 -0.000016106 -0.000757465 4 1 -0.000023540 -0.000001510 -0.000099038 5 1 -0.000009071 -0.000016109 -0.000064281 6 1 -0.000009585 0.000014132 -0.000074649 7 8 0.002212600 -0.000017908 0.003911170 8 8 -0.000465203 -0.000015646 -0.001419853 9 1 -0.000578192 -0.000000553 0.004721199 10 6 -0.000122548 -0.000016686 0.000751855 11 1 0.000024130 -0.000001583 0.000094556 12 1 0.000009644 -0.000015470 0.000064346 13 1 0.000010179 0.000013401 0.000075111 14 8 -0.002218254 -0.000018583 -0.003906804 15 8 0.000475232 -0.000015866 0.001430174 16 1 0.000563591 -0.000000957 -0.004706545 ------------------------------------------------------------------- Cartesian Forces: Max 0.011013033 RMS 0.002650639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007479205 RMS 0.001359728 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00971 0.01681 0.01930 Eigenvalues --- 0.01958 0.02470 0.03071 0.03512 0.03630 Eigenvalues --- 0.06132 0.06288 0.07379 0.07382 0.07586 Eigenvalues --- 0.07597 0.10790 0.11791 0.14892 0.15999 Eigenvalues --- 0.16000 0.16002 0.16197 0.16299 0.21529 Eigenvalues --- 0.23185 0.26228 0.30165 0.32884 0.34597 Eigenvalues --- 0.34632 0.34632 0.34655 0.35140 0.35236 Eigenvalues --- 0.39849 0.45080 0.52399 0.61239 0.86882 Eigenvalues --- 0.891221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.29858801D-04 EMin= 7.43035658D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00710203 RMS(Int)= 0.00001826 Iteration 2 RMS(Cart)= 0.00002283 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000254 Iteration 1 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00748 0.00000 0.00000 -0.00000 7.44552 R2 2.83630 -0.00098 0.00000 -0.00050 -0.00050 2.83580 R3 2.31908 -0.00330 0.00000 -0.00742 -0.00742 2.31166 R4 2.50670 -0.00170 0.00000 -0.00114 -0.00114 2.50556 R5 2.83632 -0.00099 0.00000 -0.00047 -0.00047 2.83585 R6 2.31908 -0.00330 0.00000 -0.00743 -0.00742 2.31165 R7 2.50671 -0.00171 0.00000 -0.00112 -0.00112 2.50559 R8 2.05332 -0.00001 0.00000 -0.00001 -0.00001 2.05331 R9 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R10 2.06287 -0.00002 0.00000 -0.00000 -0.00000 2.06287 R11 3.25169 0.00133 0.00000 0.04258 0.04259 3.29428 R12 1.89882 -0.00333 0.00000 -0.01548 -0.01547 1.88335 R13 3.25169 0.00134 0.00000 0.04259 0.04259 3.29428 R14 2.05331 -0.00001 0.00000 -0.00002 -0.00002 2.05330 R15 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06286 R16 2.06288 -0.00002 0.00000 0.00000 0.00000 2.06288 R17 1.89879 -0.00332 0.00000 -0.01551 -0.01550 1.88330 A1 2.15915 -0.00056 0.00000 -0.00293 -0.00292 2.15623 A2 1.98582 -0.00078 0.00000 -0.00711 -0.00711 1.97871 A3 2.13821 0.00134 0.00000 0.01004 0.01003 2.14825 A4 2.15915 -0.00056 0.00000 -0.00293 -0.00293 2.15622 A5 1.98587 -0.00080 0.00000 -0.00706 -0.00706 1.97881 A6 2.13817 0.00136 0.00000 0.00999 0.00998 2.14815 A7 1.91947 -0.00012 0.00000 -0.00042 -0.00042 1.91905 A8 1.91255 -0.00005 0.00000 0.00011 0.00011 1.91266 A9 1.91259 -0.00007 0.00000 0.00018 0.00018 1.91277 A10 1.92306 0.00008 0.00000 0.00002 0.00002 1.92308 A11 1.92305 0.00009 0.00000 0.00000 0.00000 1.92305 A12 1.87255 0.00008 0.00000 0.00012 0.00012 1.87268 A13 2.19230 -0.00028 0.00000 0.00093 0.00093 2.19323 A14 1.93268 -0.00126 0.00000 -0.00764 -0.00764 1.92504 A15 1.91944 -0.00012 0.00000 -0.00046 -0.00046 1.91898 A16 1.91255 -0.00005 0.00000 0.00012 0.00012 1.91267 A17 1.91260 -0.00007 0.00000 0.00019 0.00019 1.91279 A18 1.92307 0.00008 0.00000 0.00003 0.00003 1.92310 A19 1.92306 0.00008 0.00000 0.00001 0.00001 1.92307 A20 1.87256 0.00008 0.00000 0.00013 0.00013 1.87269 A21 2.19231 -0.00027 0.00000 0.00095 0.00095 2.19326 A22 1.93257 -0.00125 0.00000 -0.00779 -0.00778 1.92479 A23 3.16159 0.00019 0.00000 -0.00334 -0.00333 3.15825 A24 3.16173 0.00017 0.00000 -0.00315 -0.00314 3.15859 A25 3.14156 -0.00000 0.00000 -0.00010 -0.00010 3.14146 A26 3.14162 0.00000 0.00000 0.00007 0.00007 3.14170 D1 0.00021 -0.00001 0.00000 0.00025 0.00025 0.00046 D2 2.11663 -0.00002 0.00000 0.00007 0.00007 2.11670 D3 -2.11622 0.00001 0.00000 0.00041 0.00040 -2.11582 D4 3.14144 0.00001 0.00000 -0.00027 -0.00027 3.14118 D5 -1.02532 -0.00000 0.00000 -0.00045 -0.00045 -1.02577 D6 1.02501 0.00002 0.00000 -0.00011 -0.00011 1.02490 D7 3.14133 0.00001 0.00000 -0.00027 -0.00027 3.14106 D8 0.00013 -0.00001 0.00000 0.00030 0.00030 0.00043 D9 -3.14141 -0.00001 0.00000 0.00028 0.00028 -3.14112 D10 -0.00017 0.00001 0.00000 -0.00023 -0.00023 -0.00040 D11 0.00020 -0.00001 0.00000 0.00024 0.00024 0.00044 D12 2.11663 -0.00002 0.00000 0.00006 0.00006 2.11669 D13 -2.11624 0.00001 0.00000 0.00039 0.00039 -2.11585 D14 3.14145 0.00001 0.00000 -0.00025 -0.00025 3.14120 D15 -1.02531 -0.00001 0.00000 -0.00043 -0.00043 -1.02573 D16 1.02501 0.00002 0.00000 -0.00011 -0.00010 1.02490 D17 3.14134 0.00001 0.00000 -0.00026 -0.00027 3.14107 D18 0.00012 -0.00001 0.00000 0.00027 0.00028 0.00039 D19 -3.14142 -0.00001 0.00000 0.00025 0.00025 -3.14117 D20 -0.00017 0.00001 0.00000 -0.00024 -0.00024 -0.00041 D21 0.00008 -0.00000 0.00000 -0.00007 -0.00007 0.00001 D22 0.00008 0.00000 0.00000 -0.00008 -0.00008 -0.00001 Item Value Threshold Converged? Maximum Force 0.002843 0.000450 NO RMS Force 0.000807 0.000300 NO Maximum Displacement 0.032549 0.001800 NO RMS Displacement 0.007113 0.001200 NO Predicted change in Energy=-1.656553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002715 -0.000491 -0.119983 2 6 0 0.002667 -0.000468 3.820012 3 6 0 0.034879 0.000238 5.320332 4 1 0 -0.978265 0.000447 5.712964 5 1 0 0.576157 -0.878815 5.675167 6 1 0 0.576218 0.879552 5.674457 7 8 0 -1.031178 -0.000303 3.166129 8 8 0 1.208153 -0.000275 3.267905 9 1 0 1.133240 -0.000370 2.274098 10 6 0 -0.035039 0.000238 -1.620276 11 1 0 0.978095 0.000455 -2.012917 12 1 0 -0.576329 -0.878818 -1.975093 13 1 0 -0.576394 0.879559 -1.974364 14 8 0 1.031179 -0.000312 0.533829 15 8 0 -1.208196 -0.000286 0.432088 16 1 0 -1.133055 -0.000351 1.425849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.940000 0.000000 3 C 5.440446 1.500666 0.000000 4 H 5.913964 2.132016 1.086563 0.000000 5 H 5.889848 2.131193 1.091616 1.786269 0.000000 6 H 5.889413 2.131282 1.091625 1.786260 1.758367 7 O 3.443294 1.223273 2.403553 2.547384 3.106538 8 O 3.597775 1.325904 2.364113 3.280052 2.639349 9 H 2.649909 1.915214 3.238200 4.035375 3.556582 10 C 1.500641 5.440420 6.940961 7.393652 7.373587 11 H 2.131945 5.913927 7.393660 7.969729 7.748632 12 H 2.131179 5.889821 7.373571 7.748605 7.736582 13 H 2.131273 5.889360 7.372887 7.747861 7.933195 14 O 1.223278 3.443376 4.889093 5.555295 5.235663 15 O 1.325883 3.597808 5.043825 5.285880 5.607638 16 H 1.915010 2.649884 4.065842 4.289909 4.663669 6 7 8 9 10 6 H 0.000000 7 O 3.106376 0.000000 8 O 2.639116 2.241643 0.000000 9 H 3.556259 2.341030 0.996626 0.000000 10 C 7.372921 4.888964 5.043792 4.065837 0.000000 11 H 7.747906 5.555151 5.285831 4.289822 1.086558 12 H 7.933212 5.235537 5.607606 4.663681 1.091618 13 H 7.735178 5.235041 5.607147 4.663320 1.091627 14 O 5.235190 3.343998 2.739797 1.743259 2.403537 15 O 5.607200 2.739766 3.725668 2.979148 2.364000 16 H 4.663316 1.743260 2.978997 2.419838 3.237980 11 12 13 14 15 11 H 0.000000 12 H 1.786277 0.000000 13 H 1.786267 1.758378 0.000000 14 O 2.547300 3.106533 3.106365 0.000000 15 O 3.279927 2.639241 2.638998 2.241685 0.000000 16 H 4.035104 3.556410 3.556060 2.340856 0.996598 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6680654 0.8494020 0.7454930 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.5341546840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.42D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001085 -0.000177 -0.000008 Rot= 1.000000 0.000000 -0.000156 -0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364726955 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094405 0.000137975 0.004721170 2 6 0.000098380 0.000131968 -0.004762989 3 6 -0.000007128 -0.000039340 -0.000021148 4 1 -0.000001770 -0.000003647 0.000005536 5 1 0.000000219 -0.000002809 0.000013424 6 1 -0.000001027 -0.000001877 -0.000012076 7 8 -0.000042014 -0.000045044 0.000054055 8 8 -0.000032352 -0.000038809 0.000282980 9 1 -0.000028224 -0.000000127 -0.000192856 10 6 0.000021906 -0.000041248 0.000008052 11 1 0.000003091 -0.000003882 -0.000015642 12 1 0.000001056 -0.000001453 -0.000013458 13 1 0.000002373 -0.000003518 0.000013333 14 8 0.000029381 -0.000047223 -0.000045873 15 8 0.000054899 -0.000039314 -0.000258040 16 1 -0.000004384 -0.000001653 0.000223532 ------------------------------------------------------------------- Cartesian Forces: Max 0.004762989 RMS 0.000971356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003288444 RMS 0.000485074 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.64D-04 DEPred=-1.66D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 5.0454D-01 2.0529D-01 Trust test= 9.92D-01 RLast= 6.84D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00967 0.01693 0.01929 Eigenvalues --- 0.01971 0.02482 0.03078 0.03523 0.03633 Eigenvalues --- 0.06157 0.06297 0.07381 0.07385 0.07585 Eigenvalues --- 0.07595 0.10828 0.11791 0.14894 0.15999 Eigenvalues --- 0.16000 0.16002 0.16197 0.16299 0.21549 Eigenvalues --- 0.23205 0.26233 0.30197 0.32887 0.34599 Eigenvalues --- 0.34632 0.34632 0.34656 0.35141 0.35236 Eigenvalues --- 0.40112 0.45082 0.52528 0.61248 0.86743 Eigenvalues --- 0.891271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.40861973D-07 EMin= 7.43035110D-03 Quartic linear search produced a step of -0.01288. Iteration 1 RMS(Cart)= 0.00077119 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00329 0.00000 0.00000 0.00000 7.44552 R2 2.83580 0.00001 0.00001 0.00002 0.00003 2.83583 R3 2.31166 -0.00036 0.00010 -0.00000 0.00009 2.31175 R4 2.50556 -0.00034 0.00001 -0.00026 -0.00025 2.50531 R5 2.83585 -0.00001 0.00001 -0.00007 -0.00006 2.83579 R6 2.31165 -0.00036 0.00010 0.00001 0.00011 2.31176 R7 2.50559 -0.00037 0.00001 -0.00033 -0.00031 2.50528 R8 2.05331 0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06285 0.00001 0.00000 0.00002 0.00002 2.06288 R10 2.06287 -0.00001 0.00000 -0.00001 -0.00001 2.06286 R11 3.29428 -0.00068 -0.00055 0.00029 -0.00026 3.29402 R12 1.88335 -0.00047 0.00020 0.00032 0.00052 1.88387 R13 3.29428 -0.00067 -0.00055 0.00022 -0.00033 3.29395 R14 2.05330 0.00001 0.00000 0.00002 0.00002 2.05331 R15 2.06286 0.00001 0.00000 0.00002 0.00002 2.06288 R16 2.06288 -0.00001 -0.00000 -0.00002 -0.00002 2.06286 R17 1.88330 -0.00045 0.00020 0.00040 0.00060 1.88390 A1 2.15623 -0.00044 0.00004 -0.00028 -0.00024 2.15598 A2 1.97871 -0.00039 0.00009 0.00009 0.00018 1.97890 A3 2.14825 0.00082 -0.00013 0.00019 0.00006 2.14830 A4 2.15622 -0.00044 0.00004 -0.00027 -0.00024 2.15599 A5 1.97881 -0.00042 0.00009 -0.00009 -0.00000 1.97881 A6 2.14815 0.00086 -0.00013 0.00037 0.00024 2.14839 A7 1.91905 0.00001 0.00001 -0.00002 -0.00002 1.91903 A8 1.91266 0.00002 -0.00000 0.00013 0.00013 1.91279 A9 1.91277 -0.00002 -0.00000 -0.00012 -0.00012 1.91265 A10 1.92308 -0.00001 -0.00000 -0.00002 -0.00002 1.92306 A11 1.92305 0.00000 -0.00000 0.00003 0.00003 1.92308 A12 1.87268 -0.00000 -0.00000 0.00000 -0.00000 1.87268 A13 2.19323 -0.00018 -0.00001 -0.00046 -0.00047 2.19276 A14 1.92504 -0.00039 0.00010 -0.00017 -0.00007 1.92497 A15 1.91898 0.00002 0.00001 0.00010 0.00010 1.91909 A16 1.91267 0.00002 -0.00000 0.00011 0.00011 1.91278 A17 1.91279 -0.00002 -0.00000 -0.00015 -0.00015 1.91264 A18 1.92310 -0.00001 -0.00000 -0.00005 -0.00005 1.92305 A19 1.92307 0.00000 -0.00000 0.00000 0.00000 1.92307 A20 1.87269 -0.00000 -0.00000 -0.00002 -0.00002 1.87267 A21 2.19326 -0.00017 -0.00001 -0.00051 -0.00052 2.19274 A22 1.92479 -0.00036 0.00010 0.00031 0.00041 1.92519 A23 3.15825 -0.00028 0.00004 0.00046 0.00051 3.15876 A24 3.15859 -0.00031 0.00004 -0.00018 -0.00014 3.15844 A25 3.14146 0.00000 0.00000 0.00026 0.00026 3.14171 A26 3.14170 -0.00000 -0.00000 -0.00018 -0.00018 3.14151 D1 0.00046 -0.00002 -0.00000 -0.00086 -0.00087 -0.00041 D2 2.11670 -0.00001 -0.00000 -0.00079 -0.00079 2.11591 D3 -2.11582 -0.00002 -0.00001 -0.00083 -0.00084 -2.11666 D4 3.14118 0.00002 0.00000 0.00095 0.00095 -3.14105 D5 -1.02577 0.00002 0.00001 0.00103 0.00103 -1.02474 D6 1.02490 0.00002 0.00000 0.00098 0.00098 1.02588 D7 3.14106 0.00002 0.00000 0.00099 0.00099 -3.14113 D8 0.00043 -0.00002 -0.00000 -0.00100 -0.00100 -0.00058 D9 -3.14112 -0.00002 -0.00000 -0.00097 -0.00097 3.14109 D10 -0.00040 0.00002 0.00000 0.00084 0.00084 0.00044 D11 0.00044 -0.00002 -0.00000 -0.00083 -0.00083 -0.00039 D12 2.11669 -0.00001 -0.00000 -0.00078 -0.00078 2.11591 D13 -2.11585 -0.00002 -0.00000 -0.00077 -0.00078 -2.11663 D14 3.14120 0.00002 0.00000 0.00091 0.00091 -3.14108 D15 -1.02573 0.00002 0.00001 0.00095 0.00096 -1.02478 D16 1.02490 0.00002 0.00000 0.00096 0.00096 1.02587 D17 3.14107 0.00002 0.00000 0.00097 0.00097 -3.14114 D18 0.00039 -0.00002 -0.00000 -0.00093 -0.00093 -0.00054 D19 -3.14117 -0.00002 -0.00000 -0.00087 -0.00087 3.14114 D20 -0.00041 0.00002 0.00000 0.00086 0.00086 0.00045 D21 0.00001 0.00000 0.00000 0.00015 0.00015 0.00015 D22 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00017 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.001927 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-3.468450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002707 0.000484 -0.119986 2 6 0 0.002606 0.000461 3.820010 3 6 0 0.034952 -0.000211 5.320295 4 1 0 -0.978162 -0.000551 5.712998 5 1 0 0.576453 -0.879435 5.674407 6 1 0 0.576133 0.878937 5.675055 7 8 0 -1.031500 0.000193 3.166433 8 8 0 1.207892 0.000279 3.267865 9 1 0 1.132797 0.000322 2.273798 10 6 0 -0.034936 -0.000211 -1.620296 11 1 0 0.978190 -0.000565 -2.012981 12 1 0 -0.576429 -0.879430 -1.974427 13 1 0 -0.576093 0.878933 -1.975095 14 8 0 1.031346 0.000202 0.533668 15 8 0 -1.208002 0.000290 0.432176 16 1 0 -1.133122 0.000301 1.426276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.940000 0.000000 3 C 5.440411 1.500633 0.000000 4 H 5.913985 2.131973 1.086562 0.000000 5 H 5.889369 2.131268 1.091628 1.786268 0.000000 6 H 5.889757 2.131160 1.091619 1.786273 1.758372 7 O 3.443684 1.223331 2.403423 2.547124 3.106315 8 O 3.597650 1.325737 2.363949 3.279864 2.638949 9 H 2.649447 1.915230 3.238272 4.035375 3.556351 10 C 1.500656 5.440436 6.940943 7.393706 7.372891 11 H 2.132039 5.914013 7.393689 7.969823 7.747886 12 H 2.131281 5.889397 7.372909 7.747924 7.735231 13 H 2.131168 5.889810 7.373533 7.748673 7.933165 14 O 1.223327 3.443596 4.889233 5.555501 5.235254 15 O 1.325753 3.597637 5.043673 5.285821 5.607065 16 H 1.915401 2.649499 4.065438 4.289523 4.662960 6 7 8 9 10 6 H 0.000000 7 O 3.106422 0.000000 8 O 2.639266 2.241688 0.000000 9 H 3.556738 2.341149 0.996899 0.000000 10 C 7.373497 4.889367 5.043683 4.065412 0.000000 11 H 7.748617 5.555644 5.285839 4.289566 1.086567 12 H 7.933147 5.235386 5.607077 4.662921 1.091627 13 H 7.736435 5.235923 5.607430 4.663192 1.091617 14 O 5.235767 3.344666 2.739891 1.743085 2.403439 15 O 5.607400 2.739947 3.725275 2.978408 2.364049 16 H 4.663226 1.743122 2.978556 2.419232 3.238458 11 12 13 14 15 11 H 0.000000 12 H 1.786262 0.000000 13 H 1.786267 1.758363 0.000000 14 O 2.547204 3.106321 3.106433 0.000000 15 O 3.279975 2.639040 2.639371 2.241648 0.000000 16 H 4.035607 3.556489 3.556909 2.341297 0.996916 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6680680 0.8493886 0.7454827 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 378.5333454232 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.42D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000024 0.000599 0.000030 Rot= 1.000000 -0.000001 0.000007 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) = -458.364727115 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022790 -0.000150576 0.004724586 2 6 -0.000024648 -0.000144238 -0.004689507 3 6 -0.000005632 0.000042802 0.000005575 4 1 -0.000000372 0.000004034 0.000009495 5 1 -0.000002062 0.000003779 -0.000011947 6 1 -0.000000744 0.000001285 0.000016098 7 8 0.000008943 0.000049627 0.000007637 8 8 0.000003342 0.000042179 0.000014652 9 1 0.000014251 0.000000161 -0.000031038 10 6 -0.000007451 0.000044840 0.000006883 11 1 -0.000000780 0.000004296 -0.000000352 12 1 0.000000932 0.000002659 0.000012060 13 1 -0.000000456 0.000002705 -0.000017366 14 8 0.000002636 0.000051945 -0.000015862 15 8 -0.000025722 0.000042585 -0.000040902 16 1 0.000014972 0.000001917 0.000009989 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724586 RMS 0.000961509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338363 RMS 0.000490671 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 9 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.59D-07 DEPred=-3.47D-07 R= 4.59D-01 Trust test= 4.59D-01 RLast= 4.35D-03 DXMaxT set to 3.00D-01 ITU= 0 1 0 Eigenvalues --- 0.00743 0.00743 0.00969 0.01693 0.01930 Eigenvalues --- 0.02447 0.03078 0.03343 0.03568 0.03875 Eigenvalues --- 0.06165 0.06304 0.07381 0.07414 0.07585 Eigenvalues --- 0.07594 0.10723 0.11802 0.14840 0.16000 Eigenvalues --- 0.16000 0.16163 0.16275 0.16610 0.20841 Eigenvalues --- 0.23286 0.26364 0.29938 0.32939 0.34335 Eigenvalues --- 0.34632 0.34641 0.34672 0.34881 0.35234 Eigenvalues --- 0.35490 0.45117 0.52150 0.61317 0.86315 Eigenvalues --- 0.891301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46356949D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.49699 0.50301 Iteration 1 RMS(Cart)= 0.00040463 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.44552 -0.00334 -0.00000 0.00000 -0.00000 7.44552 R2 2.83583 -0.00000 -0.00001 0.00002 0.00001 2.83584 R3 2.31175 -0.00037 -0.00005 0.00005 0.00001 2.31176 R4 2.50531 -0.00028 0.00012 -0.00017 -0.00005 2.50526 R5 2.83579 0.00002 0.00003 0.00003 0.00006 2.83584 R6 2.31176 -0.00037 -0.00005 0.00005 -0.00000 2.31176 R7 2.50528 -0.00026 0.00016 -0.00017 -0.00001 2.50527 R8 2.05330 0.00000 0.00000 0.00000 0.00001 2.05331 R9 2.06288 -0.00001 -0.00001 -0.00000 -0.00001 2.06286 R10 2.06286 0.00001 0.00001 0.00000 0.00001 2.06287 R11 3.29402 -0.00067 0.00013 -0.00015 -0.00002 3.29401 R12 1.88387 -0.00064 -0.00026 0.00039 0.00013 1.88400 R13 3.29395 -0.00067 0.00017 -0.00015 0.00002 3.29397 R14 2.05331 -0.00000 -0.00001 0.00000 -0.00000 2.05331 R15 2.06288 -0.00001 -0.00001 -0.00000 -0.00001 2.06287 R16 2.06286 0.00001 0.00001 0.00000 0.00001 2.06287 R17 1.88390 -0.00065 -0.00030 0.00039 0.00009 1.88399 A1 2.15598 -0.00039 0.00012 -0.00016 -0.00003 2.15595 A2 1.97890 -0.00041 -0.00009 0.00002 -0.00007 1.97883 A3 2.14830 0.00081 -0.00003 0.00013 0.00010 2.14841 A4 2.15599 -0.00039 0.00012 -0.00016 -0.00004 2.15595 A5 1.97881 -0.00038 0.00000 0.00003 0.00003 1.97884 A6 2.14839 0.00078 -0.00012 0.00013 0.00001 2.14839 A7 1.91903 0.00001 0.00001 0.00005 0.00005 1.91908 A8 1.91279 -0.00002 -0.00007 -0.00001 -0.00008 1.91271 A9 1.91265 0.00002 0.00006 0.00000 0.00007 1.91272 A10 1.92306 0.00000 0.00001 -0.00001 -0.00000 1.92306 A11 1.92308 -0.00001 -0.00002 -0.00002 -0.00003 1.92305 A12 1.87268 -0.00000 0.00000 -0.00001 -0.00001 1.87267 A13 2.19276 -0.00014 0.00023 -0.00033 -0.00009 2.19267 A14 1.92497 -0.00035 0.00004 0.00011 0.00015 1.92512 A15 1.91909 0.00000 -0.00005 0.00004 -0.00001 1.91908 A16 1.91278 -0.00002 -0.00006 -0.00001 -0.00007 1.91271 A17 1.91264 0.00003 0.00008 0.00001 0.00008 1.91272 A18 1.92305 0.00001 0.00002 -0.00001 0.00001 1.92306 A19 1.92307 -0.00001 -0.00000 -0.00001 -0.00001 1.92305 A20 1.87267 -0.00000 0.00001 -0.00001 0.00000 1.87267 A21 2.19274 -0.00015 0.00026 -0.00032 -0.00006 2.19268 A22 1.92519 -0.00038 -0.00020 0.00009 -0.00011 1.92508 A23 3.15876 -0.00029 -0.00025 0.00008 -0.00017 3.15859 A24 3.15844 -0.00026 0.00007 0.00011 0.00018 3.15862 A25 3.14171 -0.00000 -0.00013 0.00001 -0.00012 3.14159 A26 3.14151 -0.00000 0.00009 -0.00001 0.00008 3.14159 D1 -0.00041 0.00002 0.00044 0.00006 0.00049 0.00009 D2 2.11591 0.00002 0.00040 0.00006 0.00046 2.11637 D3 -2.11666 0.00002 0.00042 0.00005 0.00047 -2.11619 D4 -3.14105 -0.00002 -0.00048 -0.00007 -0.00054 3.14159 D5 -1.02474 -0.00002 -0.00052 -0.00006 -0.00058 -1.02532 D6 1.02588 -0.00002 -0.00049 -0.00008 -0.00057 1.02531 D7 -3.14113 -0.00002 -0.00050 -0.00006 -0.00055 3.14150 D8 -0.00058 0.00002 0.00050 0.00008 0.00058 0.00001 D9 3.14109 0.00002 0.00049 0.00006 0.00055 -3.14155 D10 0.00044 -0.00002 -0.00042 -0.00006 -0.00048 -0.00005 D11 -0.00039 0.00002 0.00042 0.00006 0.00047 0.00008 D12 2.11591 0.00002 0.00039 0.00006 0.00045 2.11637 D13 -2.11663 0.00002 0.00039 0.00004 0.00043 -2.11619 D14 -3.14108 -0.00002 -0.00046 -0.00006 -0.00052 3.14159 D15 -1.02478 -0.00002 -0.00048 -0.00006 -0.00054 -1.02532 D16 1.02587 -0.00002 -0.00048 -0.00008 -0.00056 1.02531 D17 -3.14114 -0.00002 -0.00049 -0.00005 -0.00054 3.14150 D18 -0.00054 0.00002 0.00047 0.00008 0.00055 0.00001 D19 3.14114 0.00002 0.00044 0.00006 0.00049 -3.14155 D20 0.00045 -0.00002 -0.00043 -0.00006 -0.00050 -0.00005 D21 0.00015 -0.00000 -0.00007 -0.00001 -0.00008 0.00007 D22 0.00017 -0.00000 -0.00009 -0.00001 -0.00010 0.00007 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001049 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.164934D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.94 -DE/DX = -0.0033 ! ! R2 R(1,10) 1.5007 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2233 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3258 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5006 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2233 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3257 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.7431 -DE/DX = -0.0007 ! ! R12 R(8,9) 0.9969 -DE/DX = -0.0006 ! ! R13 R(9,14) 1.7431 -DE/DX = -0.0007 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9969 -DE/DX = -0.0007 ! ! A1 A(10,1,14) 123.5287 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 113.3825 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 123.0887 -DE/DX = 0.0008 ! ! A4 A(3,2,7) 123.5289 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 113.3776 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 123.0935 -DE/DX = 0.0008 ! ! A7 A(2,3,4) 109.9522 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5948 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5868 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1834 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1845 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.2964 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.6359 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 110.2926 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.9556 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5943 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5859 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1825 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1837 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.2959 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.6347 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 110.3055 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 180.9835 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 180.9655 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0069 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9955 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0232 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2328 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2754 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0308 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7131 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7786 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0263 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.033 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0288 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.025 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0223 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.233 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2739 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0294 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7153 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7779 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0258 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0309 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0258 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0257 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0088 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831204 RMS(Int)= 0.00376836 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00376836 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00376836 Iteration 1 RMS(Cart)= 0.00238696 RMS(Int)= 0.00108235 Iteration 2 RMS(Cart)= 0.00068554 RMS(Int)= 0.00118799 Iteration 3 RMS(Cart)= 0.00019690 RMS(Int)= 0.00125254 Iteration 4 RMS(Cart)= 0.00005656 RMS(Int)= 0.00127336 Iteration 5 RMS(Cart)= 0.00001624 RMS(Int)= 0.00127951 Iteration 6 RMS(Cart)= 0.00000467 RMS(Int)= 0.00128129 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00128180 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00128195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001477 -0.000061 -0.134986 2 6 0 0.001405 -0.000059 3.835012 3 6 0 0.035146 0.000027 5.335297 4 1 0 -0.977584 -0.000008 5.728999 5 1 0 0.576877 -0.879103 5.689267 6 1 0 0.576773 0.879260 5.689176 7 8 0 -1.031742 -0.000068 3.173861 8 8 0 1.204778 -0.000014 3.272692 9 1 0 1.127986 -0.000034 2.272641 10 6 0 -0.035225 0.000027 -1.635268 11 1 0 0.977506 -0.000010 -2.028965 12 1 0 -0.576958 -0.879102 -1.989237 13 1 0 -0.576849 0.879262 -1.989144 14 8 0 1.031672 -0.000070 0.526163 15 8 0 -1.204853 -0.000014 0.427322 16 1 0 -1.128036 -0.000034 1.427365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.970000 0.000000 3 C 5.470406 1.500664 0.000000 4 H 5.944671 2.132042 1.086565 0.000000 5 H 5.918541 2.131231 1.091621 1.786263 0.000000 6 H 5.918483 2.131237 1.091622 1.786260 1.758363 7 O 3.465532 1.226587 2.410407 2.555713 3.112495 8 O 3.614875 1.328274 2.371155 3.285749 2.647053 9 H 2.659390 1.926186 3.251794 4.047201 3.570689 10 C 1.500661 5.470403 6.970920 7.424316 7.402455 11 H 2.132033 5.944662 7.424311 8.000524 7.778458 12 H 2.131229 5.918539 7.402456 7.778463 7.764713 13 H 2.131236 5.918478 7.402367 7.778396 7.961214 14 O 1.226587 3.465535 4.911297 5.577330 5.257107 15 O 1.328270 3.614888 5.062196 5.306547 5.624538 16 H 1.926156 2.659399 4.077368 4.304264 4.673681 6 7 8 9 10 6 H 0.000000 7 O 3.112451 0.000000 8 O 2.647056 2.238703 0.000000 9 H 3.570673 2.340219 1.002996 0.000000 10 C 7.402369 4.911289 5.062181 4.077353 0.000000 11 H 7.778393 5.577318 5.306527 4.304237 1.086564 12 H 7.961216 5.257101 5.624525 4.673671 1.091621 13 H 7.764499 5.257069 5.624433 4.673589 1.091623 14 O 5.257077 3.356782 2.751979 1.749131 2.410405 15 O 5.624449 2.751989 3.728600 2.974448 2.371140 16 H 4.673602 1.749148 2.974433 2.409175 3.251762 11 12 13 14 15 11 H 0.000000 12 H 1.786264 0.000000 13 H 1.786260 1.758364 0.000000 14 O 2.555702 3.112495 3.112449 0.000000 15 O 3.285732 2.647037 2.647041 2.238708 0.000000 16 H 4.047163 3.570661 3.570645 2.340194 1.002990 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6823382 0.8413714 0.7395420 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.5640874558 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000580 -0.000325 -0.000017 Rot= 1.000000 0.000001 0.000081 -0.000000 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) = -458.364261986 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001441458 0.000014240 0.012200516 2 6 -0.001440671 0.000013778 -0.012206322 3 6 0.000131456 -0.000004151 -0.000746442 4 1 -0.000023283 -0.000000391 -0.000101393 5 1 -0.000009131 -0.000015427 -0.000069215 6 1 -0.000009254 0.000014893 -0.000071887 7 8 0.002231801 -0.000004352 0.003968887 8 8 -0.000437744 -0.000003962 -0.001496949 9 1 -0.000564057 -0.000000387 0.004842388 10 6 -0.000129536 -0.000004282 0.000744877 11 1 0.000023466 -0.000000408 0.000100082 12 1 0.000009294 -0.000015234 0.000069226 13 1 0.000009422 0.000014674 0.000071996 14 8 -0.002233414 -0.000004505 -0.003968239 15 8 0.000440422 -0.000004052 0.001499510 16 1 0.000559770 -0.000000434 -0.004837035 ------------------------------------------------------------------- Cartesian Forces: Max 0.012206322 RMS 0.002875940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008338755 RMS 0.001469533 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00960 0.01678 0.01928 Eigenvalues --- 0.02444 0.03067 0.03338 0.03567 0.03871 Eigenvalues --- 0.06153 0.06303 0.07381 0.07414 0.07585 Eigenvalues --- 0.07594 0.10722 0.11802 0.14840 0.16000 Eigenvalues --- 0.16000 0.16163 0.16275 0.16610 0.20842 Eigenvalues --- 0.23276 0.26360 0.29938 0.32939 0.34337 Eigenvalues --- 0.34632 0.34641 0.34672 0.34882 0.35234 Eigenvalues --- 0.35491 0.45112 0.52127 0.61341 0.86264 Eigenvalues --- 0.891431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.44098742D-04 EMin= 7.43043222D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00745376 RMS(Int)= 0.00002074 Iteration 2 RMS(Cart)= 0.00002771 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000448 Iteration 1 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.50221 -0.00834 0.00000 0.00000 -0.00000 7.50221 R2 2.83584 -0.00098 0.00000 -0.00050 -0.00050 2.83533 R3 2.31791 -0.00341 0.00000 -0.00755 -0.00754 2.31037 R4 2.51007 -0.00175 0.00000 -0.00072 -0.00072 2.50935 R5 2.83584 -0.00099 0.00000 -0.00062 -0.00062 2.83523 R6 2.31791 -0.00340 0.00000 -0.00753 -0.00752 2.31039 R7 2.51007 -0.00175 0.00000 -0.00080 -0.00079 2.50928 R8 2.05331 -0.00002 0.00000 -0.00003 -0.00003 2.05328 R9 2.06286 -0.00001 0.00000 0.00003 0.00003 2.06289 R10 2.06287 -0.00002 0.00000 -0.00002 -0.00002 2.06285 R11 3.30541 0.00122 0.00000 0.04322 0.04323 3.34864 R12 1.89539 -0.00356 0.00000 -0.01644 -0.01643 1.87896 R13 3.30538 0.00122 0.00000 0.04314 0.04315 3.34853 R14 2.05331 -0.00001 0.00000 -0.00001 -0.00001 2.05330 R15 2.06287 -0.00001 0.00000 0.00002 0.00002 2.06289 R16 2.06287 -0.00002 0.00000 -0.00003 -0.00003 2.06284 R17 1.89538 -0.00356 0.00000 -0.01635 -0.01634 1.87903 A1 2.16255 -0.00065 0.00000 -0.00266 -0.00266 2.15990 A2 1.98543 -0.00089 0.00000 -0.00702 -0.00702 1.97841 A3 2.13520 0.00154 0.00000 0.00969 0.00968 2.14487 A4 2.16255 -0.00065 0.00000 -0.00266 -0.00265 2.15990 A5 1.98545 -0.00089 0.00000 -0.00724 -0.00724 1.97821 A6 2.13519 0.00155 0.00000 0.00990 0.00989 2.14507 A7 1.91908 -0.00012 0.00000 -0.00063 -0.00063 1.91845 A8 1.91271 -0.00006 0.00000 0.00035 0.00035 1.91306 A9 1.91272 -0.00006 0.00000 0.00001 0.00001 1.91272 A10 1.92306 0.00008 0.00000 0.00004 0.00004 1.92310 A11 1.92305 0.00008 0.00000 0.00011 0.00011 1.92316 A12 1.87267 0.00008 0.00000 0.00015 0.00015 1.87282 A13 2.19515 -0.00030 0.00000 0.00199 0.00199 2.19714 A14 1.93129 -0.00137 0.00000 -0.00831 -0.00830 1.92299 A15 1.91908 -0.00012 0.00000 -0.00048 -0.00048 1.91859 A16 1.91271 -0.00006 0.00000 0.00033 0.00033 1.91304 A17 1.91272 -0.00006 0.00000 -0.00003 -0.00003 1.91269 A18 1.92306 0.00008 0.00000 0.00000 0.00000 1.92307 A19 1.92305 0.00008 0.00000 0.00007 0.00007 1.92313 A20 1.87267 0.00008 0.00000 0.00013 0.00013 1.87280 A21 2.19516 -0.00029 0.00000 0.00193 0.00194 2.19709 A22 1.93126 -0.00136 0.00000 -0.00776 -0.00775 1.92351 A23 3.16314 0.00012 0.00000 -0.00335 -0.00335 3.15979 A24 3.16318 0.00011 0.00000 -0.00409 -0.00409 3.15909 A25 3.14159 -0.00000 0.00000 0.00025 0.00025 3.14184 A26 3.14159 0.00000 0.00000 -0.00017 -0.00017 3.14143 D1 0.00009 -0.00000 0.00000 -0.00117 -0.00116 -0.00107 D2 2.11637 -0.00002 0.00000 -0.00126 -0.00126 2.11511 D3 -2.11619 0.00001 0.00000 -0.00093 -0.00092 -2.11711 D4 3.14159 0.00000 0.00000 0.00129 0.00128 -3.14031 D5 -1.02532 -0.00001 0.00000 0.00119 0.00119 -1.02413 D6 1.02531 0.00002 0.00000 0.00153 0.00152 1.02683 D7 3.14150 0.00000 0.00000 0.00131 0.00132 -3.14037 D8 0.00001 -0.00000 0.00000 -0.00135 -0.00135 -0.00135 D9 -3.14155 -0.00000 0.00000 -0.00130 -0.00130 3.14034 D10 -0.00005 0.00000 0.00000 0.00112 0.00112 0.00107 D11 0.00008 -0.00000 0.00000 -0.00112 -0.00112 -0.00103 D12 2.11637 -0.00002 0.00000 -0.00125 -0.00124 2.11512 D13 -2.11619 0.00001 0.00000 -0.00085 -0.00085 -2.11704 D14 3.14159 0.00000 0.00000 0.00123 0.00123 -3.14037 D15 -1.02532 -0.00001 0.00000 0.00110 0.00110 -1.02422 D16 1.02531 0.00002 0.00000 0.00150 0.00149 1.02680 D17 3.14150 0.00000 0.00000 0.00128 0.00129 -3.14040 D18 0.00001 -0.00000 0.00000 -0.00126 -0.00127 -0.00127 D19 -3.14155 -0.00000 0.00000 -0.00118 -0.00118 3.14045 D20 -0.00005 0.00000 0.00000 0.00113 0.00114 0.00109 D21 0.00007 -0.00000 0.00000 0.00020 0.00020 0.00027 D22 0.00007 -0.00000 0.00000 0.00024 0.00024 0.00031 Item Value Threshold Converged? Maximum Force 0.002902 0.000450 NO RMS Force 0.000818 0.000300 NO Maximum Displacement 0.033921 0.001800 NO RMS Displacement 0.007468 0.001200 NO Predicted change in Energy=-1.728038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003008 0.001223 -0.134986 2 6 0 0.002873 0.001167 3.835009 3 6 0 0.036203 -0.000532 5.334976 4 1 0 -0.976865 -0.001290 5.727758 5 1 0 0.577895 -0.879921 5.688408 6 1 0 0.577273 0.878546 5.690061 7 8 0 -1.028485 0.000549 3.178455 8 8 0 1.210052 0.000679 3.281914 9 1 0 1.133136 0.000789 2.290591 10 6 0 -0.036078 -0.000531 -1.635015 11 1 0 0.977014 -0.001319 -2.027764 12 1 0 -0.577751 -0.879912 -1.988485 13 1 0 -0.577100 0.878534 -1.990188 14 8 0 1.028233 0.000572 0.521735 15 8 0 -1.210204 0.000704 0.418162 16 1 0 -1.133768 0.000745 1.409562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.969999 0.000000 3 C 5.470103 1.500338 0.000000 4 H 5.943077 2.131289 1.086547 0.000000 5 H 5.918258 2.131210 1.091637 1.786287 0.000000 6 H 5.919256 2.130950 1.091614 1.786303 1.758468 7 O 3.468500 1.222605 2.405025 2.549826 3.107338 8 O 3.625841 1.327854 2.364950 3.280970 2.639374 9 H 2.678478 1.913824 3.235977 4.033141 3.553746 10 C 1.500394 5.470163 6.970366 7.422634 7.401541 11 H 2.131446 5.943153 7.422606 7.997860 7.776282 12 H 2.131241 5.918320 7.401576 7.776354 7.763389 13 H 2.130969 5.919380 7.403170 7.778212 7.961596 14 O 1.222596 3.468306 4.914409 5.578807 5.260474 15 O 1.327891 3.625796 5.072336 5.314721 5.634562 16 H 1.914223 2.678571 4.096060 4.321046 4.691896 6 7 8 9 10 6 H 0.000000 7 O 3.107652 0.000000 8 O 2.640120 2.240926 0.000000 9 H 3.554693 2.336858 0.994303 0.000000 10 C 7.403088 4.914709 5.072379 4.096027 0.000000 11 H 7.778097 5.579135 5.314790 4.321177 1.086558 12 H 7.961553 5.260765 5.634606 4.691829 1.091633 13 H 7.766518 5.262079 5.635566 4.692591 1.091608 14 O 5.261729 3.359799 2.766161 1.771963 2.405063 15 O 5.635477 2.766268 3.749495 2.999538 2.365187 16 H 4.692640 1.772023 2.999866 2.432091 3.236414 11 12 13 14 15 11 H 0.000000 12 H 1.786271 0.000000 13 H 1.786288 1.758447 0.000000 14 O 2.550015 3.107353 3.107679 0.000000 15 O 3.281232 2.639590 2.640370 2.240831 0.000000 16 H 4.033686 3.554074 3.555094 2.337196 0.994342 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6717794 0.8396376 0.7380245 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.5461346508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001300 0.000768 0.000037 Rot= 1.000000 -0.000002 -0.000181 0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364429111 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000300729 -0.000372426 0.006036043 2 6 0.000296703 -0.000356896 -0.005954171 3 6 -0.000051192 0.000106214 0.000008148 4 1 -0.000004089 0.000010021 0.000034101 5 1 -0.000007032 0.000010674 -0.000038976 6 1 -0.000003845 0.000001830 0.000030388 7 8 -0.000088678 0.000122199 0.000164506 8 8 -0.000159548 0.000102814 0.000779326 9 1 -0.000011852 0.000002471 -0.000617699 10 6 0.000020371 0.000111167 0.000021477 11 1 0.000001362 0.000010638 -0.000012446 12 1 0.000004371 0.000008044 0.000039327 13 1 0.000001026 0.000005153 -0.000033360 14 8 0.000116707 0.000127729 -0.000183168 15 8 0.000108408 0.000104432 -0.000840715 16 1 0.000078018 0.000005936 0.000567218 ------------------------------------------------------------------- Cartesian Forces: Max 0.006036043 RMS 0.001246331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003976105 RMS 0.000598009 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.67D-04 DEPred=-1.73D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 5.0454D-01 2.0969D-01 Trust test= 9.67D-01 RLast= 6.99D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00956 0.01690 0.01926 Eigenvalues --- 0.02457 0.03075 0.03443 0.03563 0.03841 Eigenvalues --- 0.06133 0.06186 0.07384 0.07418 0.07584 Eigenvalues --- 0.07590 0.10845 0.11802 0.14850 0.16000 Eigenvalues --- 0.16000 0.16164 0.16276 0.16622 0.21030 Eigenvalues --- 0.23303 0.26397 0.30156 0.32947 0.34537 Eigenvalues --- 0.34632 0.34643 0.34676 0.35015 0.35237 Eigenvalues --- 0.35931 0.45112 0.52273 0.61341 0.85896 Eigenvalues --- 0.891461000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.82023421D-06 EMin= 7.43043037D-03 Quartic linear search produced a step of -0.03673. Iteration 1 RMS(Cart)= 0.00127798 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.50221 -0.00398 0.00000 0.00000 0.00000 7.50221 R2 2.83533 -0.00002 0.00002 0.00004 0.00006 2.83539 R3 2.31037 -0.00045 0.00028 -0.00004 0.00023 2.31061 R4 2.50935 -0.00061 0.00003 -0.00123 -0.00121 2.50814 R5 2.83523 0.00003 0.00002 0.00018 0.00020 2.83543 R6 2.31039 -0.00046 0.00028 -0.00006 0.00021 2.31060 R7 2.50928 -0.00056 0.00003 -0.00113 -0.00110 2.50818 R8 2.05328 0.00002 0.00000 0.00001 0.00001 2.05328 R9 2.06289 -0.00002 -0.00000 -0.00005 -0.00005 2.06284 R10 2.06285 0.00001 0.00000 0.00000 0.00000 2.06285 R11 3.34864 -0.00080 -0.00159 0.00142 -0.00017 3.34847 R12 1.87896 -0.00020 0.00060 0.00139 0.00199 1.88095 R13 3.34853 -0.00082 -0.00158 0.00147 -0.00011 3.34841 R14 2.05330 0.00001 0.00000 -0.00002 -0.00002 2.05328 R15 2.06289 -0.00002 -0.00000 -0.00004 -0.00004 2.06285 R16 2.06284 0.00001 0.00000 0.00002 0.00002 2.06286 R17 1.87903 -0.00023 0.00060 0.00126 0.00186 1.88089 A1 2.15990 -0.00061 0.00010 -0.00108 -0.00098 2.15892 A2 1.97841 -0.00057 0.00026 -0.00029 -0.00004 1.97838 A3 2.14487 0.00118 -0.00036 0.00138 0.00102 2.14589 A4 2.15990 -0.00062 0.00010 -0.00109 -0.00099 2.15891 A5 1.97821 -0.00050 0.00027 -0.00001 0.00025 1.97846 A6 2.14507 0.00111 -0.00036 0.00111 0.00074 2.14581 A7 1.91845 0.00005 0.00002 0.00013 0.00016 1.91861 A8 1.91306 -0.00006 -0.00001 -0.00030 -0.00031 1.91275 A9 1.91272 0.00004 -0.00000 0.00010 0.00010 1.91282 A10 1.92310 0.00000 -0.00000 0.00005 0.00005 1.92315 A11 1.92316 -0.00003 -0.00000 -0.00003 -0.00003 1.92312 A12 1.87282 0.00000 -0.00001 0.00004 0.00003 1.87286 A13 2.19714 -0.00025 -0.00007 -0.00207 -0.00214 2.19500 A14 1.92299 -0.00045 0.00031 0.00051 0.00081 1.92380 A15 1.91859 0.00002 0.00002 -0.00005 -0.00003 1.91856 A16 1.91304 -0.00006 -0.00001 -0.00027 -0.00028 1.91276 A17 1.91269 0.00005 0.00000 0.00015 0.00015 1.91283 A18 1.92307 0.00002 -0.00000 0.00009 0.00009 1.92316 A19 1.92313 -0.00002 -0.00000 0.00001 0.00001 1.92314 A20 1.87280 0.00000 -0.00000 0.00007 0.00006 1.87286 A21 2.19709 -0.00029 -0.00007 -0.00200 -0.00207 2.19502 A22 1.92351 -0.00052 0.00028 -0.00019 0.00009 1.92360 A23 3.15979 -0.00042 0.00012 0.00018 0.00030 3.16009 A24 3.15909 -0.00036 0.00015 0.00109 0.00124 3.16033 A25 3.14184 0.00000 -0.00001 -0.00019 -0.00020 3.14164 A26 3.14143 -0.00000 0.00001 0.00012 0.00012 3.14155 D1 -0.00107 0.00005 0.00004 0.00135 0.00139 0.00032 D2 2.11511 0.00005 0.00005 0.00126 0.00131 2.11642 D3 -2.11711 0.00004 0.00003 0.00127 0.00131 -2.11581 D4 -3.14031 -0.00004 -0.00005 -0.00149 -0.00153 3.14134 D5 -1.02413 -0.00005 -0.00004 -0.00157 -0.00162 -1.02574 D6 1.02683 -0.00006 -0.00006 -0.00156 -0.00162 1.02521 D7 -3.14037 -0.00005 -0.00005 -0.00151 -0.00156 3.14126 D8 -0.00135 0.00005 0.00005 0.00159 0.00164 0.00029 D9 3.14034 0.00005 0.00005 0.00146 0.00151 -3.14134 D10 0.00107 -0.00004 -0.00004 -0.00135 -0.00139 -0.00032 D11 -0.00103 0.00005 0.00004 0.00130 0.00134 0.00031 D12 2.11512 0.00005 0.00005 0.00125 0.00130 2.11642 D13 -2.11704 0.00004 0.00003 0.00119 0.00122 -2.11583 D14 -3.14037 -0.00004 -0.00005 -0.00142 -0.00147 3.14135 D15 -1.02422 -0.00005 -0.00004 -0.00147 -0.00151 -1.02572 D16 1.02680 -0.00006 -0.00005 -0.00154 -0.00159 1.02521 D17 -3.14040 -0.00005 -0.00005 -0.00147 -0.00152 3.14127 D18 -0.00127 0.00005 0.00005 0.00150 0.00155 0.00028 D19 3.14045 0.00005 0.00004 0.00134 0.00138 -3.14135 D20 0.00109 -0.00004 -0.00004 -0.00135 -0.00140 -0.00030 D21 0.00027 -0.00000 -0.00001 -0.00017 -0.00018 0.00009 D22 0.00031 -0.00000 -0.00001 -0.00022 -0.00022 0.00009 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.002830 0.001800 NO RMS Displacement 0.001279 0.001200 NO Predicted change in Energy=-2.653786D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002769 -0.000275 -0.134982 2 6 0 0.002714 -0.000264 3.835014 3 6 0 0.036061 0.000070 5.335087 4 1 0 -0.976946 0.000119 5.728039 5 1 0 0.577522 -0.879080 5.689382 6 1 0 0.577464 0.879389 5.689071 7 8 0 -1.029395 -0.000136 3.179433 8 8 0 1.209219 -0.000041 3.281849 9 1 0 1.132768 -0.000049 2.289433 10 6 0 -0.036195 0.000070 -1.635034 11 1 0 0.976807 0.000118 -2.027987 12 1 0 -0.577666 -0.879082 -1.989315 13 1 0 -0.577605 0.879396 -1.988996 14 8 0 1.029375 -0.000142 0.520549 15 8 0 -1.209274 -0.000043 0.418140 16 1 0 -1.132660 -0.000050 1.410512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 3.970000 0.000000 3 C 5.470207 1.500444 0.000000 4 H 5.943403 2.131497 1.086552 0.000000 5 H 5.918805 2.131057 1.091609 1.786296 0.000000 6 H 5.918621 2.131116 1.091616 1.786288 1.758470 7 O 3.469771 1.222717 2.404587 2.549146 3.107180 8 O 3.625417 1.327269 2.364759 3.280726 2.639691 9 H 2.677169 1.914639 3.237093 4.034217 3.555369 10 C 1.500425 5.470187 6.970496 7.422928 7.402475 11 H 2.131440 5.943369 7.422928 7.998318 7.777545 12 H 2.131047 5.918781 7.402461 7.777530 7.765105 13 H 2.131108 5.918586 7.402161 7.777225 7.961410 14 O 1.222720 3.469828 4.915938 5.580616 5.262465 15 O 1.327252 3.625458 5.072201 5.314979 5.634833 16 H 1.914473 2.677179 4.094899 4.320334 4.691071 6 7 8 9 10 6 H 0.000000 7 O 3.107064 0.000000 8 O 2.639551 2.240955 0.000000 9 H 3.555182 2.338172 0.995356 0.000000 10 C 7.402182 4.915846 5.072159 4.094865 0.000000 11 H 7.777247 5.580508 5.314920 4.320236 1.086547 12 H 7.961417 5.262373 5.634789 4.691052 1.091611 13 H 7.764464 5.262162 5.634532 4.690816 1.091618 14 O 5.262264 3.362766 2.767150 1.771903 2.404575 15 O 5.634585 2.767146 3.748325 2.997816 2.364665 16 H 4.690843 1.771933 2.997716 2.429952 3.236910 11 12 13 14 15 11 H 0.000000 12 H 1.786303 0.000000 13 H 1.786294 1.758479 0.000000 14 O 2.549078 3.107175 3.107055 0.000000 15 O 3.280623 2.639598 2.639455 2.240991 0.000000 16 H 4.033996 3.555213 3.555020 2.338040 0.995325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6714611 0.8395104 0.7379209 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 377.5371193675 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000268 -0.000859 -0.000046 Rot= 1.000000 0.000002 0.000032 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) = -458.364431128 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000134688 0.000090847 0.005628954 2 6 -0.000131450 0.000087752 -0.005663768 3 6 0.000015669 -0.000025800 -0.000015433 4 1 0.000000610 -0.000002459 0.000012229 5 1 0.000001290 -0.000001549 0.000021795 6 1 0.000000524 -0.000001622 0.000004749 7 8 0.000004670 -0.000029343 -0.000060352 8 8 0.000101566 -0.000024734 -0.000156981 9 1 0.000013864 -0.000002287 0.000092641 10 6 -0.000003709 -0.000026705 0.000005220 11 1 0.000000522 -0.000002542 -0.000020400 12 1 -0.000000237 -0.000000317 -0.000021648 13 1 0.000000559 -0.000002971 -0.000003983 14 8 -0.000015211 -0.000030368 0.000067020 15 8 -0.000085068 -0.000025693 0.000171936 16 1 -0.000038287 -0.000002210 -0.000061979 ------------------------------------------------------------------- Cartesian Forces: Max 0.005663768 RMS 0.001153938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004079476 RMS 0.000600176 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 10 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.02D-06 DEPred=-2.65D-06 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 8.26D-03 DXNew= 5.0454D-01 2.4773D-02 Trust test= 7.60D-01 RLast= 8.26D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00743 0.00744 0.00956 0.01691 0.01926 Eigenvalues --- 0.02456 0.03074 0.03559 0.03657 0.03967 Eigenvalues --- 0.06173 0.06205 0.07384 0.07424 0.07585 Eigenvalues --- 0.07590 0.10850 0.11804 0.14818 0.16000 Eigenvalues --- 0.16000 0.16165 0.16284 0.16726 0.21994 Eigenvalues --- 0.23335 0.26456 0.29984 0.32998 0.34569 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38310 0.45122 0.52241 0.61372 0.86263 Eigenvalues --- 0.891521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.19336250D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.79093 0.20907 Iteration 1 RMS(Cart)= 0.00024919 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.50221 -0.00408 -0.00000 0.00000 -0.00000 7.50221 R2 2.83539 0.00004 -0.00001 0.00007 0.00006 2.83545 R3 2.31061 -0.00042 -0.00005 0.00003 -0.00002 2.31059 R4 2.50814 -0.00020 0.00025 0.00009 0.00034 2.50849 R5 2.83543 0.00002 -0.00004 0.00007 0.00003 2.83545 R6 2.31060 -0.00042 -0.00004 0.00003 -0.00001 2.31059 R7 2.50818 -0.00022 0.00023 0.00008 0.00031 2.50849 R8 2.05328 0.00000 -0.00000 0.00002 0.00002 2.05330 R9 2.06284 0.00001 0.00001 0.00001 0.00002 2.06286 R10 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R11 3.34847 -0.00084 0.00004 -0.00016 -0.00012 3.34834 R12 1.88095 -0.00093 -0.00042 0.00012 -0.00029 1.88066 R13 3.34841 -0.00084 0.00002 -0.00015 -0.00013 3.34829 R14 2.05328 0.00001 0.00000 0.00002 0.00002 2.05330 R15 2.06285 0.00001 0.00001 0.00000 0.00001 2.06286 R16 2.06286 -0.00000 -0.00000 0.00001 0.00000 2.06286 R17 1.88089 -0.00091 -0.00039 0.00015 -0.00024 1.88065 A1 2.15892 -0.00044 0.00020 0.00002 0.00023 2.15914 A2 1.97838 -0.00047 0.00001 -0.00002 -0.00001 1.97836 A3 2.14589 0.00091 -0.00021 -0.00000 -0.00022 2.14568 A4 2.15891 -0.00044 0.00021 0.00002 0.00023 2.15914 A5 1.97846 -0.00050 -0.00005 -0.00004 -0.00009 1.97837 A6 2.14581 0.00094 -0.00016 0.00002 -0.00014 2.14567 A7 1.91861 0.00001 -0.00003 0.00011 0.00008 1.91869 A8 1.91275 0.00003 0.00006 0.00004 0.00010 1.91285 A9 1.91282 -0.00000 -0.00002 0.00004 0.00002 1.91285 A10 1.92315 -0.00002 -0.00001 -0.00007 -0.00008 1.92307 A11 1.92312 -0.00001 0.00001 -0.00007 -0.00006 1.92306 A12 1.87286 -0.00001 -0.00001 -0.00007 -0.00007 1.87278 A13 2.19500 -0.00016 0.00045 0.00015 0.00060 2.19559 A14 1.92380 -0.00045 -0.00017 0.00003 -0.00014 1.92366 A15 1.91856 0.00002 0.00001 0.00012 0.00013 1.91869 A16 1.91276 0.00002 0.00006 0.00004 0.00010 1.91285 A17 1.91283 -0.00000 -0.00003 0.00004 0.00001 1.91285 A18 1.92316 -0.00002 -0.00002 -0.00007 -0.00009 1.92307 A19 1.92314 -0.00001 -0.00000 -0.00007 -0.00007 1.92306 A20 1.87286 -0.00001 -0.00001 -0.00007 -0.00008 1.87278 A21 2.19502 -0.00014 0.00043 0.00015 0.00058 2.19560 A22 1.92360 -0.00042 -0.00002 0.00007 0.00005 1.92365 A23 3.16009 -0.00033 -0.00006 -0.00018 -0.00025 3.15985 A24 3.16033 -0.00035 -0.00026 -0.00023 -0.00049 3.15984 A25 3.14164 -0.00000 0.00004 -0.00011 -0.00006 3.14158 A26 3.14155 0.00000 -0.00003 0.00008 0.00006 3.14161 D1 0.00032 -0.00001 -0.00029 0.00001 -0.00028 0.00004 D2 2.11642 -0.00001 -0.00027 0.00003 -0.00024 2.11618 D3 -2.11581 -0.00001 -0.00027 -0.00000 -0.00028 -2.11608 D4 3.14134 0.00001 0.00032 -0.00002 0.00030 -3.14155 D5 -1.02574 0.00001 0.00034 -0.00001 0.00033 -1.02541 D6 1.02521 0.00001 0.00034 -0.00004 0.00030 1.02551 D7 3.14126 0.00001 0.00033 -0.00002 0.00031 3.14157 D8 0.00029 -0.00001 -0.00034 0.00002 -0.00032 -0.00002 D9 -3.14134 -0.00001 -0.00032 0.00006 -0.00025 3.14159 D10 -0.00032 0.00001 0.00029 0.00002 0.00031 -0.00000 D11 0.00031 -0.00001 -0.00028 0.00001 -0.00027 0.00004 D12 2.11642 -0.00001 -0.00027 0.00002 -0.00025 2.11618 D13 -2.11583 -0.00001 -0.00025 -0.00001 -0.00026 -2.11609 D14 3.14135 0.00001 0.00031 -0.00002 0.00029 -3.14155 D15 -1.02572 0.00001 0.00032 -0.00000 0.00031 -1.02541 D16 1.02521 0.00001 0.00033 -0.00004 0.00030 1.02551 D17 3.14127 0.00001 0.00032 -0.00002 0.00030 3.14157 D18 0.00028 -0.00001 -0.00032 0.00001 -0.00031 -0.00003 D19 -3.14135 -0.00001 -0.00029 0.00004 -0.00025 3.14159 D20 -0.00030 0.00001 0.00029 0.00001 0.00030 -0.00000 D21 0.00009 -0.00000 0.00004 -0.00009 -0.00005 0.00004 D22 0.00009 -0.00000 0.00005 -0.00009 -0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000786 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.480206D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.97 -DE/DX = -0.0041 ! ! R2 R(1,10) 1.5004 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2227 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3273 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5004 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2227 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3273 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.7719 -DE/DX = -0.0008 ! ! R12 R(8,9) 0.9954 -DE/DX = -0.0009 ! ! R13 R(9,14) 1.7719 -DE/DX = -0.0008 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9953 -DE/DX = -0.0009 ! ! A1 A(10,1,14) 123.6968 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 113.3526 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.9506 -DE/DX = 0.0009 ! ! A4 A(3,2,7) 123.6966 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 113.3573 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.9461 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 109.9281 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.5924 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.5967 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1882 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1869 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3067 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.7641 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 110.2257 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.9252 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.5928 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.5973 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.189 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1877 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3073 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.7655 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 110.2144 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 181.0599 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 181.0736 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0027 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9974 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0183 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.262 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2267 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0146 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7708 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7404 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9809 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0168 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0145 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0181 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0177 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.262 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2279 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0141 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7697 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7403 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9815 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0163 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.014 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0174 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0054 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00831756 RMS(Int)= 0.00376746 Iteration 2 RMS(Cart)= 0.00000842 RMS(Int)= 0.00376745 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00376745 Iteration 1 RMS(Cart)= 0.00238733 RMS(Int)= 0.00108156 Iteration 2 RMS(Cart)= 0.00068532 RMS(Int)= 0.00118709 Iteration 3 RMS(Cart)= 0.00019674 RMS(Int)= 0.00125155 Iteration 4 RMS(Cart)= 0.00005648 RMS(Int)= 0.00127232 Iteration 5 RMS(Cart)= 0.00001622 RMS(Int)= 0.00127846 Iteration 6 RMS(Cart)= 0.00000466 RMS(Int)= 0.00128023 Iteration 7 RMS(Cart)= 0.00000134 RMS(Int)= 0.00128074 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00128089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001596 -0.000012 -0.149986 2 6 0 0.001518 -0.000010 3.850013 3 6 0 0.036331 0.000012 5.350067 4 1 0 -0.976267 -0.000036 5.744094 5 1 0 0.578158 -0.879167 5.703759 6 1 0 0.578057 0.879265 5.703731 7 8 0 -1.029479 -0.000033 3.186640 8 8 0 1.206303 -0.000005 3.286685 9 1 0 1.127993 -0.000026 2.288528 10 6 0 -0.036396 0.000012 -1.650040 11 1 0 0.976206 -0.000038 -2.044055 12 1 0 -0.578221 -0.879166 -2.003737 13 1 0 -0.578116 0.879266 -2.003707 14 8 0 1.029394 -0.000035 0.513397 15 8 0 -1.206386 -0.000005 0.413326 16 1 0 -1.128079 -0.000023 1.411479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.000000 0.000000 3 C 5.500183 1.500458 0.000000 4 H 5.974124 2.131574 1.086560 0.000000 5 H 5.947718 2.131151 1.091618 1.786263 0.000000 6 H 5.947699 2.131148 1.091618 1.786259 1.758432 7 O 3.491363 1.225976 2.411714 2.558007 3.113400 8 O 3.642764 1.329979 2.371998 3.286710 2.647591 9 H 2.687438 1.925404 3.250345 4.045843 3.569175 10 C 1.500458 5.500183 7.000484 7.453628 7.431621 11 H 2.131572 5.974115 7.453617 8.029160 7.807684 12 H 2.131150 5.947722 7.431626 7.807701 7.793761 13 H 2.131147 5.947700 7.431597 7.807696 7.989624 14 O 1.225976 3.491351 4.937565 5.602041 5.283592 15 O 1.329977 3.642780 5.090752 5.335733 5.652097 16 H 1.925392 2.687459 4.107107 4.335274 4.701894 6 7 8 9 10 6 H 0.000000 7 O 3.113371 0.000000 8 O 2.647625 2.238018 0.000000 9 H 3.569200 2.336940 1.001224 0.000000 10 C 7.431593 4.937579 5.090732 4.107082 0.000000 11 H 7.807681 5.602048 5.335704 4.335242 1.086559 12 H 7.989626 5.283609 5.652081 4.701872 1.091618 13 H 7.793673 5.283616 5.652037 4.701835 1.091619 14 O 5.283600 3.374194 2.778925 1.777867 2.411715 15 O 5.652056 2.778951 3.751968 2.994280 2.371994 16 H 4.701859 1.777898 2.994284 2.420553 3.250333 11 12 13 14 15 11 H 0.000000 12 H 1.786263 0.000000 13 H 1.786260 1.758432 0.000000 14 O 2.558006 3.113401 3.113370 0.000000 15 O 3.286705 2.647586 2.647620 2.238019 0.000000 16 H 4.045829 3.569164 3.569188 2.336929 1.001220 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6856526 0.8316572 0.7320819 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.5728608697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.48D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000510 0.000119 0.000012 Rot= 1.000000 -0.000000 0.000075 -0.000000 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) = -458.363907527 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001470554 -0.000000400 0.013256547 2 6 -0.001469610 -0.000001095 -0.013258582 3 6 0.000132303 0.000000434 -0.000746579 4 1 -0.000023239 -0.000000028 -0.000100280 5 1 -0.000009026 -0.000015595 -0.000070856 6 1 -0.000008984 0.000015518 -0.000070777 7 8 0.002247922 0.000000418 0.004041741 8 8 -0.000415184 -0.000000131 -0.001495300 9 1 -0.000558148 0.000000507 0.004902485 10 6 -0.000131751 0.000000218 0.000746467 11 1 0.000023282 -0.000000053 0.000099954 12 1 0.000009061 -0.000015542 0.000070757 13 1 0.000009024 0.000015435 0.000070829 14 8 -0.002248313 0.000000167 -0.004042450 15 8 0.000415069 -0.000000203 0.001495421 16 1 0.000557039 0.000000350 -0.004899378 ------------------------------------------------------------------- Cartesian Forces: Max 0.013258582 RMS 0.003073076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009070126 RMS 0.001563929 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00744 0.00948 0.01676 0.01924 Eigenvalues --- 0.02453 0.03064 0.03558 0.03656 0.03966 Eigenvalues --- 0.06166 0.06199 0.07383 0.07423 0.07584 Eigenvalues --- 0.07590 0.10848 0.11804 0.14818 0.16000 Eigenvalues --- 0.16000 0.16165 0.16284 0.16727 0.21994 Eigenvalues --- 0.23325 0.26452 0.29984 0.32997 0.34569 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38310 0.45117 0.52220 0.61395 0.86209 Eigenvalues --- 0.891631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.45171800D-04 EMin= 7.43042853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00719797 RMS(Int)= 0.00001848 Iteration 2 RMS(Cart)= 0.00002297 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00907 0.00000 0.00000 -0.00000 7.55890 R2 2.83545 -0.00099 0.00000 -0.00044 -0.00044 2.83501 R3 2.31676 -0.00350 0.00000 -0.00737 -0.00737 2.30939 R4 2.51329 -0.00180 0.00000 -0.00184 -0.00184 2.51145 R5 2.83545 -0.00099 0.00000 -0.00041 -0.00041 2.83505 R6 2.31676 -0.00350 0.00000 -0.00738 -0.00737 2.30939 R7 2.51330 -0.00180 0.00000 -0.00182 -0.00181 2.51148 R8 2.05330 -0.00001 0.00000 -0.00003 -0.00003 2.05327 R9 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R10 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R11 3.35974 0.00113 0.00000 0.04350 0.04351 3.40325 R12 1.89204 -0.00371 0.00000 -0.01462 -0.01462 1.87742 R13 3.35968 0.00113 0.00000 0.04348 0.04349 3.40317 R14 2.05330 -0.00001 0.00000 -0.00004 -0.00004 2.05326 R15 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06284 R16 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R17 1.89203 -0.00371 0.00000 -0.01468 -0.01467 1.87736 A1 2.16574 -0.00074 0.00000 -0.00363 -0.00362 2.16212 A2 1.98496 -0.00099 0.00000 -0.00714 -0.00713 1.97783 A3 2.13248 0.00173 0.00000 0.01076 0.01076 2.14324 A4 2.16574 -0.00074 0.00000 -0.00363 -0.00363 2.16212 A5 1.98497 -0.00099 0.00000 -0.00706 -0.00706 1.97791 A6 2.13248 0.00173 0.00000 0.01069 0.01068 2.14316 A7 1.91869 -0.00012 0.00000 -0.00050 -0.00050 1.91819 A8 1.91285 -0.00006 0.00000 0.00004 0.00004 1.91289 A9 1.91285 -0.00006 0.00000 0.00010 0.00010 1.91295 A10 1.92307 0.00008 0.00000 0.00010 0.00010 1.92317 A11 1.92306 0.00008 0.00000 0.00009 0.00009 1.92315 A12 1.87278 0.00008 0.00000 0.00019 0.00019 1.87298 A13 2.19803 -0.00032 0.00000 0.00028 0.00028 2.19830 A14 1.92988 -0.00147 0.00000 -0.00767 -0.00766 1.92221 A15 1.91869 -0.00012 0.00000 -0.00054 -0.00054 1.91814 A16 1.91285 -0.00006 0.00000 0.00005 0.00005 1.91290 A17 1.91285 -0.00006 0.00000 0.00011 0.00011 1.91295 A18 1.92307 0.00008 0.00000 0.00011 0.00011 1.92318 A19 1.92306 0.00008 0.00000 0.00010 0.00010 1.92316 A20 1.87278 0.00008 0.00000 0.00020 0.00020 1.87299 A21 2.19804 -0.00032 0.00000 0.00029 0.00029 2.19832 A22 1.92986 -0.00146 0.00000 -0.00784 -0.00783 1.92203 A23 3.16440 0.00005 0.00000 -0.00336 -0.00336 3.16104 A24 3.16440 0.00005 0.00000 -0.00315 -0.00315 3.16125 A25 3.14158 0.00000 0.00000 0.00003 0.00003 3.14160 A26 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D1 0.00004 0.00000 0.00000 0.00022 0.00022 0.00026 D2 2.11618 -0.00001 0.00000 0.00004 0.00004 2.11622 D3 -2.11608 0.00001 0.00000 0.00038 0.00038 -2.11571 D4 -3.14155 -0.00000 0.00000 -0.00023 -0.00023 3.14140 D5 -1.02541 -0.00001 0.00000 -0.00041 -0.00041 -1.02583 D6 1.02551 0.00001 0.00000 -0.00008 -0.00007 1.02543 D7 3.14157 0.00000 0.00000 -0.00024 -0.00024 3.14133 D8 -0.00002 0.00000 0.00000 0.00025 0.00025 0.00023 D9 3.14159 0.00000 0.00000 0.00020 0.00020 -3.14140 D10 -0.00000 -0.00000 0.00000 -0.00025 -0.00025 -0.00025 D11 0.00004 0.00000 0.00000 0.00022 0.00022 0.00026 D12 2.11618 -0.00001 0.00000 0.00005 0.00005 2.11622 D13 -2.11609 0.00001 0.00000 0.00037 0.00036 -2.11572 D14 -3.14155 -0.00000 0.00000 -0.00023 -0.00023 3.14140 D15 -1.02541 -0.00001 0.00000 -0.00040 -0.00040 -1.02582 D16 1.02551 0.00001 0.00000 -0.00009 -0.00008 1.02542 D17 3.14157 -0.00000 0.00000 -0.00023 -0.00023 3.14133 D18 -0.00003 0.00000 0.00000 0.00025 0.00026 0.00023 D19 3.14159 0.00000 0.00000 0.00020 0.00020 -3.14139 D20 -0.00000 -0.00000 0.00000 -0.00024 -0.00024 -0.00024 D21 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 D22 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.032453 0.001800 NO RMS Displacement 0.007208 0.001200 NO Predicted change in Energy=-1.733625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003061 -0.000222 -0.149981 2 6 0 0.003003 -0.000220 3.850014 3 6 0 0.037239 0.000069 5.349866 4 1 0 -0.975691 0.000109 5.742995 5 1 0 0.578753 -0.879126 5.703962 6 1 0 0.578697 0.879418 5.703683 7 8 0 -1.026853 -0.000121 3.192091 8 8 0 1.211073 -0.000054 3.296066 9 1 0 1.133146 -0.000072 2.305638 10 6 0 -0.037364 0.000068 -1.649814 11 1 0 0.975562 0.000107 -2.042939 12 1 0 -0.578888 -0.879130 -2.003896 13 1 0 -0.578827 0.879424 -2.003614 14 8 0 1.026825 -0.000123 0.507900 15 8 0 -1.211133 -0.000052 0.403921 16 1 0 -1.133062 -0.000075 1.394305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.000000 0.000000 3 C 5.499994 1.500243 0.000000 4 H 5.972703 2.131014 1.086544 0.000000 5 H 5.948078 2.130983 1.091607 1.786302 0.000000 6 H 5.947906 2.131027 1.091612 1.786295 1.758544 7 O 3.495368 1.222074 2.405885 2.551417 3.108073 8 O 3.653678 1.329019 2.365583 3.281677 2.640183 9 H 2.705740 1.913719 3.235481 4.032694 3.553688 10 C 1.500225 5.499976 7.000077 7.452119 7.431730 11 H 2.130961 5.972668 7.452115 8.026716 7.806728 12 H 2.130975 5.948053 7.431716 7.806717 7.794306 13 H 2.131018 5.947879 7.431451 7.806449 7.989946 14 O 1.222077 3.495416 4.942055 5.605023 5.288902 15 O 1.329002 3.653722 5.101059 5.344263 5.662765 16 H 1.913563 2.705762 4.125053 4.351536 4.719766 6 7 8 9 10 6 H 0.000000 7 O 3.107969 0.000000 8 O 2.640074 2.240340 0.000000 9 H 3.553537 2.334822 0.993489 0.000000 10 C 7.431467 4.941976 5.101012 4.125008 0.000000 11 H 7.806462 5.604927 5.344197 4.351431 1.086540 12 H 7.989947 5.288819 5.662713 4.719733 1.091609 13 H 7.793734 5.288637 5.662493 4.719536 1.091614 14 O 5.288721 3.379714 2.794247 1.800879 2.405874 15 O 5.662547 2.794253 3.772477 3.018638 2.365494 16 H 4.719572 1.800920 3.018553 2.442586 3.235308 11 12 13 14 15 11 H 0.000000 12 H 1.786308 0.000000 13 H 1.786301 1.758553 0.000000 14 O 2.551354 3.108067 3.107961 0.000000 15 O 3.281579 2.640093 2.639984 2.240372 0.000000 16 H 4.032487 3.553536 3.553386 2.334700 0.993457 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6743999 0.8297978 0.7304554 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 376.5492186202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.48D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001118 -0.000101 -0.000010 Rot= 1.000000 -0.000000 -0.000161 0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.364080170 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020377 0.000070766 0.006626215 2 6 -0.000017322 0.000069885 -0.006659400 3 6 0.000002197 -0.000020550 -0.000019466 4 1 -0.000000645 -0.000001928 0.000019881 5 1 0.000000205 -0.000000401 0.000018300 6 1 -0.000000344 -0.000001972 0.000005094 7 8 -0.000031968 -0.000023772 0.000003500 8 8 0.000044510 -0.000020140 0.000102118 9 1 0.000000462 -0.000001169 -0.000086869 10 6 0.000009040 -0.000020796 0.000010141 11 1 0.000001736 -0.000001934 -0.000027590 12 1 0.000000818 0.000000868 -0.000017948 13 1 0.000001371 -0.000003251 -0.000004602 14 8 0.000022061 -0.000024065 0.000002764 15 8 -0.000030003 -0.000020594 -0.000089753 16 1 -0.000022495 -0.000000948 0.000117614 ------------------------------------------------------------------- Cartesian Forces: Max 0.006659400 RMS 0.001356428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004693989 RMS 0.000689856 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 11 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.73D-04 DEPred=-1.73D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.95D-02 DXNew= 5.0454D-01 2.0847D-01 Trust test= 9.96D-01 RLast= 6.95D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00944 0.01688 0.01922 Eigenvalues --- 0.02465 0.03071 0.03559 0.03648 0.03970 Eigenvalues --- 0.06182 0.06232 0.07387 0.07427 0.07583 Eigenvalues --- 0.07589 0.10875 0.11805 0.14823 0.16000 Eigenvalues --- 0.16000 0.16165 0.16285 0.16727 0.21995 Eigenvalues --- 0.23344 0.26459 0.30076 0.33001 0.34573 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38404 0.45118 0.52379 0.61402 0.86244 Eigenvalues --- 0.891701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.24329894D-07 EMin= 7.43042632D-03 Quartic linear search produced a step of -0.00767. Iteration 1 RMS(Cart)= 0.00017233 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.55890 -0.00469 0.00000 0.00000 0.00000 7.55890 R2 2.83501 0.00004 0.00000 0.00011 0.00012 2.83513 R3 2.30939 -0.00049 0.00006 -0.00001 0.00004 2.30943 R4 2.51145 -0.00035 0.00001 0.00003 0.00004 2.51149 R5 2.83505 0.00002 0.00000 0.00008 0.00008 2.83513 R6 2.30939 -0.00049 0.00006 -0.00001 0.00005 2.30943 R7 2.51148 -0.00037 0.00001 0.00000 0.00001 2.51150 R8 2.05327 0.00001 0.00000 0.00002 0.00002 2.05329 R9 2.06284 0.00001 0.00000 0.00001 0.00001 2.06285 R10 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R11 3.40325 -0.00096 -0.00033 0.00024 -0.00009 3.40316 R12 1.87742 -0.00087 0.00011 0.00010 0.00021 1.87763 R13 3.40317 -0.00096 -0.00033 0.00024 -0.00009 3.40308 R14 2.05326 0.00001 0.00000 0.00003 0.00003 2.05329 R15 2.06284 0.00000 0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 0.00000 0.00000 0.00000 2.06285 R17 1.87736 -0.00085 0.00011 0.00015 0.00026 1.87762 A1 2.16212 -0.00057 0.00003 -0.00008 -0.00005 2.16207 A2 1.97783 -0.00056 0.00005 -0.00006 -0.00001 1.97782 A3 2.14324 0.00112 -0.00008 0.00014 0.00005 2.14329 A4 2.16212 -0.00056 0.00003 -0.00007 -0.00004 2.16207 A5 1.97791 -0.00058 0.00005 -0.00013 -0.00008 1.97783 A6 2.14316 0.00115 -0.00008 0.00021 0.00012 2.14329 A7 1.91819 0.00002 0.00000 0.00013 0.00013 1.91832 A8 1.91289 0.00002 -0.00000 0.00008 0.00008 1.91298 A9 1.91295 -0.00000 -0.00000 0.00002 0.00002 1.91297 A10 1.92317 -0.00002 -0.00000 -0.00009 -0.00009 1.92308 A11 1.92315 -0.00001 -0.00000 -0.00007 -0.00008 1.92308 A12 1.87298 -0.00001 -0.00000 -0.00008 -0.00008 1.87290 A13 2.19830 -0.00021 -0.00000 0.00003 0.00003 2.19833 A14 1.92221 -0.00053 0.00006 -0.00004 0.00002 1.92223 A15 1.91814 0.00003 0.00000 0.00018 0.00018 1.91832 A16 1.91290 0.00002 -0.00000 0.00007 0.00007 1.91297 A17 1.91295 -0.00000 -0.00000 0.00002 0.00001 1.91297 A18 1.92318 -0.00002 -0.00000 -0.00010 -0.00010 1.92308 A19 1.92316 -0.00002 -0.00000 -0.00009 -0.00009 1.92308 A20 1.87299 -0.00001 -0.00000 -0.00009 -0.00009 1.87290 A21 2.19832 -0.00020 -0.00000 0.00002 0.00002 2.19834 A22 1.92203 -0.00051 0.00006 0.00013 0.00019 1.92222 A23 3.16104 -0.00040 0.00003 -0.00014 -0.00011 3.16093 A24 3.16125 -0.00042 0.00002 -0.00035 -0.00032 3.16093 A25 3.14160 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 A26 3.14159 0.00000 0.00000 0.00001 0.00001 3.14160 D1 0.00026 -0.00001 -0.00000 -0.00021 -0.00021 0.00005 D2 2.11622 -0.00001 -0.00000 -0.00017 -0.00017 2.11605 D3 -2.11571 -0.00001 -0.00000 -0.00023 -0.00023 -2.11594 D4 3.14140 0.00001 0.00000 0.00022 0.00023 -3.14156 D5 -1.02583 0.00001 0.00000 0.00026 0.00027 -1.02556 D6 1.02543 0.00001 0.00000 0.00021 0.00021 1.02564 D7 3.14133 0.00001 0.00000 0.00024 0.00024 3.14157 D8 0.00023 -0.00001 -0.00000 -0.00024 -0.00024 -0.00001 D9 -3.14140 -0.00001 -0.00000 -0.00019 -0.00019 -3.14159 D10 -0.00025 0.00001 0.00000 0.00024 0.00024 -0.00001 D11 0.00026 -0.00001 -0.00000 -0.00022 -0.00022 0.00004 D12 2.11622 -0.00001 -0.00000 -0.00019 -0.00019 2.11604 D13 -2.11572 -0.00001 -0.00000 -0.00022 -0.00022 -2.11595 D14 3.14140 0.00001 0.00000 0.00023 0.00023 -3.14155 D15 -1.02582 0.00001 0.00000 0.00026 0.00026 -1.02555 D16 1.02542 0.00001 0.00000 0.00023 0.00023 1.02565 D17 3.14133 0.00001 0.00000 0.00024 0.00024 3.14158 D18 0.00023 -0.00001 -0.00000 -0.00025 -0.00025 -0.00002 D19 -3.14139 -0.00001 -0.00000 -0.00020 -0.00020 3.14159 D20 -0.00024 0.00001 0.00000 0.00024 0.00024 -0.00000 D21 0.00006 -0.00000 -0.00000 -0.00003 -0.00003 0.00003 D22 0.00006 -0.00000 -0.00000 -0.00004 -0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000484 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-6.884889D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.0 -DE/DX = -0.0047 ! ! R2 R(1,10) 1.5002 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2221 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.329 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5002 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2221 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.329 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.8009 -DE/DX = -0.001 ! ! R12 R(8,9) 0.9935 -DE/DX = -0.0009 ! ! R13 R(9,14) 1.8009 -DE/DX = -0.001 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9935 -DE/DX = -0.0008 ! ! A1 A(10,1,14) 123.8803 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 113.3213 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.7984 -DE/DX = 0.0011 ! ! A4 A(3,2,7) 123.8801 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 113.3257 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.7942 -DE/DX = 0.0011 ! ! A7 A(2,3,4) 109.9042 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6006 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6038 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1894 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1884 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3137 -DE/DX = 0.0 ! ! A13 A(2,7,16) 125.9535 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 110.1346 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.9014 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6011 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6042 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1901 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1891 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3142 -DE/DX = 0.0 ! ! A21 A(1,14,9) 125.9547 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 110.1242 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 181.1141 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 181.1263 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 180.0006 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9998 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.015 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2503 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2211 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0109 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7756 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.753 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9849 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0132 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9888 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0144 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0147 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2506 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.222 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0108 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7749 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7525 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9851 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.013 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0113 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0139 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0037 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832326 RMS(Int)= 0.00376654 Iteration 2 RMS(Cart)= 0.00000870 RMS(Int)= 0.00376654 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00376654 Iteration 1 RMS(Cart)= 0.00238765 RMS(Int)= 0.00108072 Iteration 2 RMS(Cart)= 0.00068507 RMS(Int)= 0.00118614 Iteration 3 RMS(Cart)= 0.00019658 RMS(Int)= 0.00125050 Iteration 4 RMS(Cart)= 0.00005641 RMS(Int)= 0.00127123 Iteration 5 RMS(Cart)= 0.00001619 RMS(Int)= 0.00127735 Iteration 6 RMS(Cart)= 0.00000464 RMS(Int)= 0.00127912 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00127963 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001791 -0.000015 -0.164985 2 6 0 0.001710 -0.000006 3.865013 3 6 0 0.037510 0.000009 5.364872 4 1 0 -0.974967 -0.000038 5.759197 5 1 0 0.579422 -0.879206 5.718332 6 1 0 0.579326 0.879292 5.718309 7 8 0 -1.027279 -0.000022 3.199638 8 8 0 1.207869 -0.000005 3.300873 9 1 0 1.128175 -0.000019 2.304439 10 6 0 -0.037571 0.000008 -1.664844 11 1 0 0.974911 -0.000037 -2.059153 12 1 0 -0.579480 -0.879205 -2.018314 13 1 0 -0.579382 0.879295 -2.018284 14 8 0 1.027189 -0.000027 0.500405 15 8 0 -1.207958 -0.000006 0.399134 16 1 0 -1.128265 -0.000017 1.395562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.030000 0.000000 3 C 5.529997 1.500286 0.000000 4 H 6.003582 2.131157 1.086554 0.000000 5 H 5.976973 2.131088 1.091614 1.786262 0.000000 6 H 5.976958 2.131083 1.091615 1.786259 1.758499 7 O 3.517430 1.225375 2.412885 2.560093 3.114205 8 O 3.670892 1.331569 2.372727 3.287572 2.648027 9 H 2.715672 1.924660 3.248969 4.044571 3.567739 10 C 1.500286 5.529997 7.030117 7.482987 7.460897 11 H 2.131155 6.003572 7.482973 8.057830 7.837004 12 H 2.131086 5.976981 7.460907 7.837028 7.822962 13 H 2.131083 5.976958 7.460878 7.837022 8.018128 14 O 1.225375 3.517413 4.964122 5.627035 5.310387 15 O 1.331566 3.670915 5.119546 5.365125 5.679928 16 H 1.924643 2.715700 4.136962 4.366326 4.730275 6 7 8 9 10 6 H 0.000000 7 O 3.114174 0.000000 8 O 2.648061 2.237440 0.000000 9 H 3.567763 2.333959 0.999616 0.000000 10 C 7.460875 4.964142 5.119519 4.136928 0.000000 11 H 7.837004 5.627047 5.365087 4.366283 1.086554 12 H 8.018135 5.310415 5.679909 4.730248 1.091614 13 H 7.822882 5.310416 5.679865 4.730209 1.091615 14 O 5.310396 3.392153 2.806291 1.806858 2.412886 15 O 5.679893 2.806327 3.775753 3.014582 2.372722 16 H 4.730242 1.806900 3.014587 2.432607 3.248954 11 12 13 14 15 11 H 0.000000 12 H 1.786262 0.000000 13 H 1.786259 1.758500 0.000000 14 O 2.560092 3.114207 3.114173 0.000000 15 O 3.287566 2.648023 2.648053 2.237440 0.000000 16 H 4.044553 3.567728 3.567745 2.333943 0.999610 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6884387 0.8220400 0.7246652 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.5883933308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.51D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000594 0.000103 0.000011 Rot= 1.000000 0.000000 0.000087 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363506203 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001506882 0.000001504 0.014150453 2 6 -0.001505542 -0.000001179 -0.014153249 3 6 0.000134501 0.000000507 -0.000746909 4 1 -0.000023123 -0.000000002 -0.000099058 5 1 -0.000008706 -0.000015742 -0.000069956 6 1 -0.000008696 0.000015663 -0.000069737 7 8 0.002263131 0.000000403 0.004100655 8 8 -0.000386314 0.000000004 -0.001521844 9 1 -0.000551860 0.000000353 0.004979346 10 6 -0.000133799 -0.000000270 0.000746795 11 1 0.000023168 -0.000000086 0.000098707 12 1 0.000008725 -0.000015740 0.000069659 13 1 0.000008740 0.000015550 0.000069980 14 8 -0.002263486 -0.000000518 -0.004101499 15 8 0.000386018 -0.000000656 0.001521927 16 1 0.000550363 0.000000210 -0.004975270 ------------------------------------------------------------------- Cartesian Forces: Max 0.014153249 RMS 0.003244380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009698962 RMS 0.001646914 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00744 0.00936 0.01674 0.01920 Eigenvalues --- 0.02462 0.03061 0.03558 0.03647 0.03969 Eigenvalues --- 0.06174 0.06226 0.07386 0.07426 0.07583 Eigenvalues --- 0.07588 0.10875 0.11805 0.14823 0.16000 Eigenvalues --- 0.16000 0.16165 0.16285 0.16727 0.21996 Eigenvalues --- 0.23334 0.26455 0.30076 0.33000 0.34573 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38405 0.45113 0.52356 0.61424 0.86191 Eigenvalues --- 0.891821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.52256618D-04 EMin= 7.43042382D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00740075 RMS(Int)= 0.00001983 Iteration 2 RMS(Cart)= 0.00002535 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.61560 -0.00970 0.00000 0.00000 -0.00000 7.61560 R2 2.83513 -0.00098 0.00000 -0.00029 -0.00029 2.83484 R3 2.31562 -0.00358 0.00000 -0.00741 -0.00740 2.30822 R4 2.51630 -0.00183 0.00000 -0.00173 -0.00172 2.51457 R5 2.83513 -0.00098 0.00000 -0.00029 -0.00029 2.83484 R6 2.31562 -0.00358 0.00000 -0.00741 -0.00740 2.30822 R7 2.51630 -0.00183 0.00000 -0.00172 -0.00172 2.51458 R8 2.05329 -0.00001 0.00000 -0.00001 -0.00001 2.05328 R9 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R11 3.41455 0.00105 0.00000 0.04401 0.04402 3.45856 R12 1.88900 -0.00387 0.00000 -0.01460 -0.01459 1.87441 R13 3.41447 0.00106 0.00000 0.04400 0.04401 3.45848 R14 2.05329 -0.00001 0.00000 -0.00001 -0.00001 2.05328 R15 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R17 1.88899 -0.00386 0.00000 -0.01460 -0.01459 1.87440 A1 2.16866 -0.00081 0.00000 -0.00369 -0.00369 2.16498 A2 1.98442 -0.00107 0.00000 -0.00725 -0.00725 1.97717 A3 2.13010 0.00188 0.00000 0.01094 0.01093 2.14104 A4 2.16866 -0.00081 0.00000 -0.00369 -0.00369 2.16497 A5 1.98442 -0.00107 0.00000 -0.00725 -0.00724 1.97718 A6 2.13010 0.00188 0.00000 0.01094 0.01093 2.14103 A7 1.91832 -0.00012 0.00000 -0.00035 -0.00035 1.91797 A8 1.91298 -0.00006 0.00000 0.00013 0.00013 1.91311 A9 1.91297 -0.00006 0.00000 0.00014 0.00014 1.91310 A10 1.92308 0.00008 0.00000 0.00000 0.00000 1.92308 A11 1.92308 0.00008 0.00000 0.00000 0.00000 1.92308 A12 1.87290 0.00008 0.00000 0.00010 0.00010 1.87299 A13 2.20072 -0.00033 0.00000 0.00073 0.00074 2.20145 A14 1.92847 -0.00155 0.00000 -0.00783 -0.00783 1.92065 A15 1.91832 -0.00012 0.00000 -0.00035 -0.00035 1.91797 A16 1.91297 -0.00006 0.00000 0.00014 0.00014 1.91311 A17 1.91297 -0.00006 0.00000 0.00013 0.00013 1.91310 A18 1.92308 0.00008 0.00000 0.00000 0.00000 1.92308 A19 1.92308 0.00008 0.00000 0.00000 0.00000 1.92308 A20 1.87290 0.00008 0.00000 0.00010 0.00010 1.87299 A21 2.20073 -0.00033 0.00000 0.00074 0.00074 2.20147 A22 1.92846 -0.00155 0.00000 -0.00784 -0.00784 1.92062 A23 3.16548 0.00000 0.00000 -0.00385 -0.00385 3.16164 A24 3.16548 0.00000 0.00000 -0.00384 -0.00384 3.16165 A25 3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D2 2.11605 -0.00001 0.00000 -0.00014 -0.00014 2.11591 D3 -2.11594 0.00001 0.00000 0.00014 0.00014 -2.11580 D4 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D5 -1.02556 -0.00001 0.00000 -0.00013 -0.00013 -1.02569 D6 1.02564 0.00001 0.00000 0.00014 0.00014 1.02579 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D11 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D12 2.11604 -0.00001 0.00000 -0.00013 -0.00013 2.11590 D13 -2.11595 0.00001 0.00000 0.00014 0.00014 -2.11580 D14 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D15 -1.02555 -0.00001 0.00000 -0.00014 -0.00014 -1.02569 D16 1.02565 0.00001 0.00000 0.00014 0.00014 1.02579 D17 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D18 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D19 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.003005 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.032943 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-1.769193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003438 -0.000013 -0.164983 2 6 0 0.003356 -0.000011 3.865011 3 6 0 0.038414 0.000016 5.364736 4 1 0 -0.974391 -0.000022 5.758204 5 1 0 0.580003 -0.879228 5.718611 6 1 0 0.579917 0.879329 5.718575 7 8 0 -1.024459 -0.000023 3.205045 8 8 0 1.213016 -0.000018 3.310598 9 1 0 1.133848 -0.000042 2.321868 10 6 0 -0.038477 0.000015 -1.664707 11 1 0 0.974335 -0.000023 -2.058157 12 1 0 -0.580061 -0.879228 -2.018589 13 1 0 -0.579973 0.879330 -2.018551 14 8 0 1.024367 -0.000024 0.494999 15 8 0 -1.213106 -0.000019 0.389406 16 1 0 -1.133932 -0.000037 1.378129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.029999 0.000000 3 C 5.529877 1.500135 0.000000 4 H 6.002240 2.130767 1.086550 0.000000 5 H 5.977465 2.131051 1.091612 1.786257 0.000000 6 H 5.977440 2.131047 1.091613 1.786253 1.758557 7 O 3.521302 1.221458 2.407066 2.553650 3.108909 8 O 3.682312 1.330658 2.366257 3.282609 2.640500 9 H 2.734565 1.912930 3.234041 4.031510 3.552122 10 C 1.500133 5.529876 7.029863 7.481680 7.461164 11 H 2.130762 6.002226 7.481663 8.055620 7.836237 12 H 2.131049 5.977470 7.461171 7.836262 7.823683 13 H 2.131046 5.977443 7.461135 7.836246 8.018837 14 O 1.221458 3.521285 4.968545 5.629952 5.315692 15 O 1.330655 3.682338 5.130323 5.374102 5.691104 16 H 1.912906 2.734594 4.155409 4.382979 4.748719 6 7 8 9 10 6 H 0.000000 7 O 3.108877 0.000000 8 O 2.640534 2.239963 0.000000 9 H 3.552147 2.332014 0.991894 0.000000 10 C 7.461129 4.968565 5.130291 4.155373 0.000000 11 H 7.836222 5.629962 5.374057 4.382928 1.086549 12 H 8.018839 5.315717 5.691078 4.748686 1.091612 13 H 7.823584 5.315712 5.691036 4.748654 1.091613 14 O 5.315688 3.397357 2.821911 1.830146 2.407066 15 O 5.691065 2.821951 3.797292 3.040164 2.366249 16 H 4.748687 1.830192 3.040164 2.456312 3.234018 11 12 13 14 15 11 H 0.000000 12 H 1.786257 0.000000 13 H 1.786254 1.758558 0.000000 14 O 2.553646 3.108909 3.108876 0.000000 15 O 3.282600 2.640492 2.640525 2.239963 0.000000 16 H 4.031483 3.552105 3.552126 2.331990 0.991888 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6762536 0.8201363 0.7229885 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.5559404944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.52D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001200 -0.000002 -0.000000 Rot= 1.000000 -0.000000 -0.000171 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363682227 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067901 0.000000335 0.007434488 2 6 0.000069638 -0.000000208 -0.007438619 3 6 -0.000009954 0.000000338 -0.000013003 4 1 -0.000000657 -0.000000010 0.000006956 5 1 -0.000000567 -0.000000471 -0.000000414 6 1 -0.000000577 0.000000341 -0.000000370 7 8 -0.000025844 -0.000000198 0.000036634 8 8 -0.000040612 -0.000000646 0.000213861 9 1 -0.000009574 0.000000922 -0.000162419 10 6 0.000011074 0.000000160 0.000012555 11 1 0.000000753 -0.000000044 -0.000007620 12 1 0.000000637 -0.000000378 0.000000335 13 1 0.000000654 0.000000209 0.000000422 14 8 0.000025192 -0.000000414 -0.000037388 15 8 0.000040890 -0.000000527 -0.000212733 16 1 0.000006848 0.000000590 0.000167317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007438619 RMS 0.001519098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005234697 RMS 0.000769478 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 12 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.76D-04 DEPred=-1.77D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 5.0454D-01 2.1087D-01 Trust test= 9.95D-01 RLast= 7.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00933 0.01687 0.01919 Eigenvalues --- 0.02474 0.03068 0.03560 0.03652 0.03970 Eigenvalues --- 0.06190 0.06242 0.07388 0.07428 0.07582 Eigenvalues --- 0.07587 0.10909 0.11805 0.14826 0.16000 Eigenvalues --- 0.16000 0.16166 0.16285 0.16727 0.22020 Eigenvalues --- 0.23355 0.26466 0.30117 0.33002 0.34578 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38654 0.45115 0.52400 0.61429 0.86117 Eigenvalues --- 0.891891000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.90986152D-07 EMin= 7.43042158D-03 Quartic linear search produced a step of -0.00816. Iteration 1 RMS(Cart)= 0.00015906 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.61560 -0.00523 0.00000 0.00000 0.00000 7.61560 R2 2.83484 -0.00001 0.00000 0.00001 0.00001 2.83485 R3 2.30822 -0.00058 0.00006 -0.00000 0.00006 2.30828 R4 2.51457 -0.00050 0.00001 -0.00023 -0.00022 2.51436 R5 2.83484 -0.00001 0.00000 0.00000 0.00001 2.83485 R6 2.30822 -0.00058 0.00006 -0.00000 0.00006 2.30828 R7 2.51458 -0.00050 0.00001 -0.00024 -0.00022 2.51436 R8 2.05328 0.00000 0.00000 0.00000 0.00000 2.05329 R9 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 R10 2.06285 -0.00000 0.00000 0.00000 0.00000 2.06285 R11 3.45856 -0.00106 -0.00036 0.00022 -0.00014 3.45842 R12 1.87441 -0.00089 0.00012 0.00032 0.00044 1.87485 R13 3.45848 -0.00106 -0.00036 0.00022 -0.00014 3.45834 R14 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00000 0.00000 0.00000 0.00000 2.06285 R16 2.06285 -0.00000 0.00000 0.00000 0.00000 2.06285 R17 1.87440 -0.00089 0.00012 0.00033 0.00045 1.87484 A1 2.16498 -0.00065 0.00003 -0.00021 -0.00018 2.16480 A2 1.97717 -0.00063 0.00006 -0.00004 0.00002 1.97719 A3 2.14104 0.00127 -0.00009 0.00025 0.00016 2.14120 A4 2.16497 -0.00065 0.00003 -0.00021 -0.00018 2.16480 A5 1.97718 -0.00063 0.00006 -0.00004 0.00002 1.97719 A6 2.14103 0.00128 -0.00009 0.00025 0.00016 2.14120 A7 1.91797 0.00001 0.00000 0.00005 0.00005 1.91802 A8 1.91311 -0.00000 -0.00000 -0.00001 -0.00001 1.91310 A9 1.91310 -0.00000 -0.00000 -0.00001 -0.00001 1.91310 A10 1.92308 -0.00000 -0.00000 -0.00001 -0.00001 1.92307 A11 1.92308 -0.00000 -0.00000 -0.00001 -0.00001 1.92306 A12 1.87299 0.00000 -0.00000 -0.00001 -0.00001 1.87298 A13 2.20145 -0.00024 -0.00001 -0.00040 -0.00040 2.20105 A14 1.92065 -0.00059 0.00006 0.00007 0.00013 1.92078 A15 1.91797 0.00001 0.00000 0.00005 0.00006 1.91802 A16 1.91311 -0.00000 -0.00000 -0.00001 -0.00001 1.91310 A17 1.91310 -0.00000 -0.00000 -0.00001 -0.00001 1.91310 A18 1.92308 -0.00000 -0.00000 -0.00002 -0.00002 1.92307 A19 1.92308 -0.00000 -0.00000 -0.00002 -0.00002 1.92306 A20 1.87299 0.00000 -0.00000 -0.00001 -0.00001 1.87298 A21 2.20147 -0.00024 -0.00001 -0.00040 -0.00041 2.20107 A22 1.92062 -0.00059 0.00006 0.00009 0.00015 1.92078 A23 3.16164 -0.00044 0.00003 0.00008 0.00011 3.16175 A24 3.16165 -0.00045 0.00003 0.00006 0.00009 3.16174 A25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00002 -0.00002 3.14160 D1 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D2 2.11591 0.00000 0.00000 0.00001 0.00001 2.11591 D3 -2.11580 -0.00000 -0.00000 -0.00001 -0.00001 -2.11581 D4 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D5 -1.02569 0.00000 0.00000 0.00001 0.00001 -1.02568 D6 1.02579 -0.00000 -0.00000 -0.00001 -0.00001 1.02578 D7 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D8 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D9 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D11 0.00004 0.00000 -0.00000 0.00000 0.00000 0.00004 D12 2.11590 0.00000 0.00000 0.00001 0.00001 2.11591 D13 -2.11580 -0.00000 -0.00000 -0.00001 -0.00001 -2.11581 D14 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D15 -1.02569 0.00000 0.00000 0.00000 0.00001 -1.02569 D16 1.02579 -0.00000 -0.00000 -0.00001 -0.00001 1.02577 D17 3.14158 -0.00000 -0.00000 0.00000 0.00000 3.14158 D18 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D21 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D22 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-1.024753D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.03 -DE/DX = -0.0052 ! ! R2 R(1,10) 1.5001 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2215 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3307 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2215 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3307 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.8302 -DE/DX = -0.0011 ! ! R12 R(8,9) 0.9919 -DE/DX = -0.0009 ! ! R13 R(9,14) 1.8301 -DE/DX = -0.0011 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9919 -DE/DX = -0.0009 ! ! A1 A(10,1,14) 124.044 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 113.2836 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.6725 -DE/DX = 0.0013 ! ! A4 A(3,2,7) 124.0439 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 113.2839 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.6722 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 109.8917 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6132 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6128 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1844 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1841 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3145 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.134 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 110.0451 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.8915 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6131 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6128 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1845 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1842 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3145 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.1351 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 110.0436 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 181.1484 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 181.1491 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9979 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0027 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2325 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2264 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.9977 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7679 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7733 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9993 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0003 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9999 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0025 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2323 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2266 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9976 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7678 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7732 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9993 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0006 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0005 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0005 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00832929 RMS(Int)= 0.00376554 Iteration 2 RMS(Cart)= 0.00000899 RMS(Int)= 0.00376553 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00376553 Iteration 1 RMS(Cart)= 0.00238803 RMS(Int)= 0.00107984 Iteration 2 RMS(Cart)= 0.00068481 RMS(Int)= 0.00118515 Iteration 3 RMS(Cart)= 0.00019640 RMS(Int)= 0.00124940 Iteration 4 RMS(Cart)= 0.00005633 RMS(Int)= 0.00127008 Iteration 5 RMS(Cart)= 0.00001615 RMS(Int)= 0.00127618 Iteration 6 RMS(Cart)= 0.00000463 RMS(Int)= 0.00127795 Iteration 7 RMS(Cart)= 0.00000133 RMS(Int)= 0.00127846 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002079 -0.000005 -0.179985 2 6 0 0.001995 -0.000007 3.880013 3 6 0 0.038683 0.000003 5.379702 4 1 0 -0.973675 -0.000037 5.774324 5 1 0 0.580665 -0.879244 5.732970 6 1 0 0.580583 0.879309 5.732955 7 8 0 -1.025074 -0.000010 3.212779 8 8 0 1.209550 -0.000005 3.315288 9 1 0 1.128605 -0.000010 2.320437 10 6 0 -0.038739 0.000003 -1.679675 11 1 0 0.973626 -0.000040 -2.074277 12 1 0 -0.580718 -0.879244 -2.032951 13 1 0 -0.580631 0.879309 -2.032937 14 8 0 1.024978 -0.000009 0.487268 15 8 0 -1.209643 -0.000004 0.384718 16 1 0 -1.128707 -0.000009 1.379567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.060000 0.000000 3 C 5.559836 1.500138 0.000000 4 H 6.033058 2.130809 1.086552 0.000000 5 H 6.006304 2.131049 1.091613 1.786250 0.000000 6 H 6.006292 2.131045 1.091614 1.786247 1.758553 7 O 3.543638 1.224773 2.413945 2.562060 3.114933 8 O 3.699321 1.333080 2.373338 3.288363 2.648347 9 H 2.744186 1.923935 3.247620 4.043379 3.566324 10 C 1.500138 5.559836 7.059801 7.512403 7.490263 11 H 2.130808 6.033045 7.512385 8.086564 7.866418 12 H 2.131048 6.006309 7.490271 7.866445 7.852282 13 H 2.131044 6.006299 7.490257 7.866452 8.046766 14 O 1.224774 3.543616 4.990861 5.652219 5.337402 15 O 1.333079 3.699345 5.148610 5.394769 5.708070 16 H 1.923927 2.744215 4.166999 4.397490 4.758900 6 7 8 9 10 6 H 0.000000 7 O 3.114902 0.000000 8 O 2.648378 2.236974 0.000000 9 H 3.566344 2.331224 0.998139 0.000000 10 C 7.490248 4.990888 5.148580 4.166964 0.000000 11 H 7.866423 5.652236 5.394727 4.397446 1.086552 12 H 8.046764 5.337433 5.708045 4.758868 1.091613 13 H 7.852229 5.337441 5.708017 4.758840 1.091614 14 O 5.337408 3.410444 2.834037 1.836096 2.413946 15 O 5.708041 2.834078 3.800097 3.035525 2.373337 16 H 4.758871 1.836139 3.035534 2.445546 3.247613 11 12 13 14 15 11 H 0.000000 12 H 1.786250 0.000000 13 H 1.786247 1.758553 0.000000 14 O 2.562060 3.114934 3.114902 0.000000 15 O 3.288361 2.648345 2.648378 2.236972 0.000000 16 H 4.043370 3.566318 3.566339 2.331214 0.998136 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6906758 0.8125243 0.7172961 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.6105071271 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.55D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000661 0.000011 0.000001 Rot= 1.000000 -0.000000 0.000095 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363065592 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001520723 0.000000049 0.014909987 2 6 -0.001519951 0.000000502 -0.014910421 3 6 0.000135157 -0.000000022 -0.000736016 4 1 -0.000023414 -0.000000035 -0.000101168 5 1 -0.000008706 -0.000015246 -0.000070963 6 1 -0.000008683 0.000015173 -0.000071041 7 8 0.002269999 -0.000000240 0.004150675 8 8 -0.000370832 -0.000000353 -0.001558281 9 1 -0.000547306 0.000000234 0.005060949 10 6 -0.000135037 0.000000113 0.000736028 11 1 0.000023439 -0.000000022 0.000101059 12 1 0.000008716 -0.000015211 0.000070989 13 1 0.000008688 0.000015154 0.000070973 14 8 -0.002270015 -0.000000097 -0.004151963 15 8 0.000370407 -0.000000208 0.001558415 16 1 0.000546816 0.000000209 -0.005059222 ------------------------------------------------------------------- Cartesian Forces: Max 0.014910421 RMS 0.003391552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010233231 RMS 0.001718751 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00744 0.00924 0.01672 0.01917 Eigenvalues --- 0.02472 0.03058 0.03559 0.03652 0.03969 Eigenvalues --- 0.06183 0.06233 0.07387 0.07427 0.07582 Eigenvalues --- 0.07587 0.10908 0.11806 0.14826 0.16000 Eigenvalues --- 0.16000 0.16165 0.16285 0.16728 0.22020 Eigenvalues --- 0.23345 0.26461 0.30117 0.33001 0.34578 Eigenvalues --- 0.34632 0.34648 0.34695 0.35173 0.35246 Eigenvalues --- 0.38655 0.45110 0.52376 0.61451 0.86066 Eigenvalues --- 0.892021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58387515D-04 EMin= 7.43041858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00749522 RMS(Int)= 0.00002032 Iteration 2 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.01023 0.00000 0.00000 -0.00000 7.67229 R2 2.83485 -0.00098 0.00000 -0.00024 -0.00024 2.83461 R3 2.31449 -0.00365 0.00000 -0.00740 -0.00740 2.30709 R4 2.51915 -0.00186 0.00000 -0.00189 -0.00188 2.51727 R5 2.83485 -0.00098 0.00000 -0.00024 -0.00024 2.83461 R6 2.31449 -0.00365 0.00000 -0.00740 -0.00740 2.30709 R7 2.51916 -0.00186 0.00000 -0.00189 -0.00188 2.51727 R8 2.05329 -0.00002 0.00000 -0.00001 -0.00001 2.05328 R9 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R11 3.46980 0.00099 0.00000 0.04438 0.04439 3.51419 R12 1.88621 -0.00401 0.00000 -0.01433 -0.01433 1.87188 R13 3.46972 0.00100 0.00000 0.04439 0.04440 3.51411 R14 2.05328 -0.00002 0.00000 -0.00001 -0.00001 2.05328 R15 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R17 1.88620 -0.00401 0.00000 -0.01433 -0.01432 1.87188 A1 2.17138 -0.00087 0.00000 -0.00390 -0.00389 2.16749 A2 1.98378 -0.00113 0.00000 -0.00730 -0.00729 1.97649 A3 2.12802 0.00201 0.00000 0.01120 0.01119 2.13921 A4 2.17138 -0.00087 0.00000 -0.00390 -0.00389 2.16749 A5 1.98378 -0.00113 0.00000 -0.00730 -0.00729 1.97649 A6 2.12802 0.00201 0.00000 0.01120 0.01119 2.13921 A7 1.91802 -0.00012 0.00000 -0.00031 -0.00031 1.91771 A8 1.91310 -0.00006 0.00000 0.00013 0.00013 1.91323 A9 1.91310 -0.00006 0.00000 0.00013 0.00013 1.91323 A10 1.92307 0.00008 0.00000 -0.00001 -0.00001 1.92306 A11 1.92306 0.00008 0.00000 -0.00001 -0.00001 1.92305 A12 1.87298 0.00008 0.00000 0.00008 0.00008 1.87306 A13 2.20340 -0.00034 0.00000 0.00071 0.00071 2.20410 A14 1.92705 -0.00163 0.00000 -0.00786 -0.00785 1.91920 A15 1.91802 -0.00012 0.00000 -0.00031 -0.00031 1.91771 A16 1.91310 -0.00006 0.00000 0.00013 0.00013 1.91323 A17 1.91310 -0.00006 0.00000 0.00013 0.00013 1.91323 A18 1.92307 0.00008 0.00000 -0.00001 -0.00001 1.92306 A19 1.92306 0.00008 0.00000 -0.00001 -0.00001 1.92305 A20 1.87298 0.00008 0.00000 0.00008 0.00008 1.87306 A21 2.20341 -0.00034 0.00000 0.00071 0.00071 2.20412 A22 1.92705 -0.00163 0.00000 -0.00786 -0.00786 1.91919 A23 3.16631 -0.00004 0.00000 -0.00405 -0.00404 3.16227 A24 3.16630 -0.00004 0.00000 -0.00404 -0.00404 3.16226 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14155 A26 3.14160 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00005 D2 2.11591 -0.00001 0.00000 -0.00012 -0.00012 2.11579 D3 -2.11581 0.00001 0.00000 0.00013 0.00013 -2.11568 D4 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D5 -1.02568 -0.00001 0.00000 -0.00013 -0.00013 -1.02582 D6 1.02578 0.00001 0.00000 0.00012 0.00012 1.02589 D7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00002 0.00002 0.00001 D9 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D11 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D12 2.11591 -0.00001 0.00000 -0.00013 -0.00013 2.11578 D13 -2.11581 0.00001 0.00000 0.00012 0.00012 -2.11569 D14 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14155 D15 -1.02569 -0.00001 0.00000 -0.00012 -0.00012 -1.02581 D16 1.02577 0.00001 0.00000 0.00013 0.00013 1.02590 D17 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D21 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D22 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.003050 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.033070 0.001800 NO RMS Displacement 0.007507 0.001200 NO Predicted change in Energy=-1.800036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003852 -0.000015 -0.179983 2 6 0 0.003769 -0.000005 3.880010 3 6 0 0.039571 0.000015 5.379596 4 1 0 -0.973139 -0.000012 5.773305 5 1 0 0.581202 -0.879260 5.733327 6 1 0 0.581139 0.879343 5.733298 7 8 0 -1.022210 -0.000007 3.218297 8 8 0 1.214830 -0.000026 3.325234 9 1 0 1.134525 -0.000044 2.337937 10 6 0 -0.039629 0.000015 -1.679568 11 1 0 0.973088 -0.000010 -2.073258 12 1 0 -0.581255 -0.879259 -2.033312 13 1 0 -0.581190 0.879344 -2.033276 14 8 0 1.022115 -0.000011 0.481748 15 8 0 -1.214922 -0.000028 0.374771 16 1 0 -1.134622 -0.000039 1.362067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.059999 0.000000 3 C 5.559748 1.500014 0.000000 4 H 6.031679 2.130473 1.086548 0.000000 5 H 6.006879 2.131034 1.091612 1.786240 0.000000 6 H 6.006861 2.131029 1.091612 1.786237 1.758603 7 O 3.547585 1.220859 2.408026 2.555479 3.109564 8 O 3.711028 1.332083 2.366778 3.283331 2.640728 9 H 2.763299 1.912223 3.232741 4.030385 3.550755 10 C 1.500012 5.559747 7.059609 7.511109 7.490632 11 H 2.130471 6.031665 7.511091 8.084328 7.865712 12 H 2.131032 6.006889 7.490645 7.865744 7.853152 13 H 2.131030 6.006861 7.490610 7.865723 8.047606 14 O 1.220859 3.547564 4.995429 5.655229 5.342898 15 O 1.332082 3.711052 5.159653 5.403945 5.719548 16 H 1.912213 2.763326 4.185602 4.414193 4.777551 6 7 8 9 10 6 H 0.000000 7 O 3.109536 0.000000 8 O 2.640763 2.239595 0.000000 9 H 3.550780 2.329493 0.990558 0.000000 10 C 7.490605 4.995453 5.159624 4.185568 0.000000 11 H 7.865699 5.655243 5.403902 4.414148 1.086548 12 H 8.047613 5.342933 5.719527 4.777524 1.091612 13 H 7.853068 5.342918 5.719494 4.777499 1.091613 14 O 5.342893 3.415840 2.850009 1.859589 2.408026 15 O 5.719523 2.850049 3.822163 3.061686 2.366776 16 H 4.777531 1.859631 3.061691 2.470091 3.232732 11 12 13 14 15 11 H 0.000000 12 H 1.786240 0.000000 13 H 1.786237 1.758603 0.000000 14 O 2.555477 3.109566 3.109534 0.000000 15 O 3.283327 2.640729 2.640758 2.239594 0.000000 16 H 4.030373 3.550753 3.550768 2.329480 0.990556 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6780090 0.8105932 0.7155903 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 374.5780807015 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.55D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001230 -0.000009 -0.000000 Rot= 1.000000 0.000000 -0.000176 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.363244836 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088511 0.000001655 0.008069145 2 6 0.000089105 -0.000001322 -0.008070068 3 6 -0.000011160 0.000000540 -0.000001350 4 1 -0.000000952 0.000000029 0.000003214 5 1 -0.000000769 0.000000176 -0.000002318 6 1 -0.000000723 -0.000000172 -0.000002050 7 8 -0.000035834 0.000000110 0.000027536 8 8 -0.000053000 -0.000000219 0.000186997 9 1 -0.000008556 0.000000908 -0.000138673 10 6 0.000011500 -0.000000367 0.000001068 11 1 0.000000998 -0.000000065 -0.000003507 12 1 0.000000789 0.000000166 0.000002018 13 1 0.000000775 -0.000000282 0.000002359 14 8 0.000035660 -0.000000928 -0.000028554 15 8 0.000053288 -0.000000822 -0.000185848 16 1 0.000007391 0.000000593 0.000140032 ------------------------------------------------------------------- Cartesian Forces: Max 0.008070068 RMS 0.001648051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005694831 RMS 0.000836774 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 13 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-04 DEPred=-1.80D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 5.0454D-01 2.1241D-01 Trust test= 9.96D-01 RLast= 7.08D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00921 0.01685 0.01915 Eigenvalues --- 0.02483 0.03066 0.03561 0.03658 0.03970 Eigenvalues --- 0.06195 0.06252 0.07389 0.07429 0.07580 Eigenvalues --- 0.07585 0.10940 0.11806 0.14829 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22046 Eigenvalues --- 0.23366 0.26472 0.30153 0.33003 0.34582 Eigenvalues --- 0.34632 0.34648 0.34695 0.35174 0.35246 Eigenvalues --- 0.38880 0.45112 0.52394 0.61455 0.86039 Eigenvalues --- 0.892091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64123077D-07 EMin= 7.43041618D-03 Quartic linear search produced a step of -0.00680. Iteration 1 RMS(Cart)= 0.00015891 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.67229 -0.00569 0.00000 0.00000 0.00000 7.67229 R2 2.83461 -0.00000 0.00000 0.00002 0.00002 2.83463 R3 2.30709 -0.00061 0.00005 0.00002 0.00007 2.30716 R4 2.51727 -0.00055 0.00001 -0.00024 -0.00023 2.51704 R5 2.83461 -0.00000 0.00000 0.00002 0.00002 2.83463 R6 2.30709 -0.00061 0.00005 0.00002 0.00007 2.30716 R7 2.51727 -0.00055 0.00001 -0.00025 -0.00023 2.51704 R8 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R9 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 R11 3.51419 -0.00115 -0.00030 0.00019 -0.00011 3.51408 R12 1.87188 -0.00101 0.00010 0.00028 0.00038 1.87226 R13 3.51411 -0.00115 -0.00030 0.00020 -0.00011 3.51401 R14 2.05328 0.00000 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06285 R17 1.87188 -0.00101 0.00010 0.00028 0.00038 1.87226 A1 2.16749 -0.00070 0.00003 -0.00022 -0.00019 2.16730 A2 1.97649 -0.00067 0.00005 -0.00001 0.00004 1.97653 A3 2.13921 0.00137 -0.00008 0.00022 0.00015 2.13936 A4 2.16749 -0.00070 0.00003 -0.00022 -0.00019 2.16730 A5 1.97649 -0.00067 0.00005 -0.00001 0.00004 1.97653 A6 2.13921 0.00137 -0.00008 0.00023 0.00015 2.13936 A7 1.91771 0.00001 0.00000 0.00002 0.00002 1.91774 A8 1.91323 -0.00000 -0.00000 -0.00001 -0.00001 1.91322 A9 1.91323 -0.00000 -0.00000 -0.00001 -0.00001 1.91322 A10 1.92306 -0.00000 0.00000 0.00000 0.00000 1.92306 A11 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A12 1.87306 0.00000 -0.00000 0.00000 0.00000 1.87306 A13 2.20410 -0.00025 -0.00000 -0.00041 -0.00042 2.20369 A14 1.91920 -0.00064 0.00005 0.00008 0.00014 1.91933 A15 1.91771 0.00001 0.00000 0.00002 0.00003 1.91774 A16 1.91323 -0.00000 -0.00000 -0.00001 -0.00001 1.91322 A17 1.91323 -0.00000 -0.00000 -0.00001 -0.00001 1.91321 A18 1.92306 -0.00000 0.00000 -0.00000 -0.00000 1.92306 A19 1.92305 -0.00000 0.00000 -0.00000 -0.00000 1.92305 A20 1.87306 0.00000 -0.00000 0.00000 0.00000 1.87306 A21 2.20412 -0.00025 -0.00000 -0.00042 -0.00042 2.20370 A22 1.91919 -0.00064 0.00005 0.00009 0.00015 1.91933 A23 3.16227 -0.00048 0.00003 0.00011 0.00014 3.16241 A24 3.16226 -0.00048 0.00003 0.00010 0.00013 3.16239 A25 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00005 -0.00000 -0.00000 -0.00001 -0.00001 0.00004 D2 2.11579 0.00000 0.00000 -0.00000 -0.00000 2.11579 D3 -2.11568 -0.00000 -0.00000 -0.00002 -0.00002 -2.11570 D4 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155 D5 -1.02582 0.00000 0.00000 0.00001 0.00002 -1.02580 D6 1.02589 -0.00000 -0.00000 0.00000 0.00000 1.02590 D7 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D8 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D9 -3.14158 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D12 2.11578 0.00000 0.00000 0.00001 0.00001 2.11580 D13 -2.11569 -0.00000 -0.00000 0.00000 0.00000 -2.11569 D14 -3.14155 -0.00000 -0.00000 -0.00001 -0.00001 -3.14156 D15 -1.02581 0.00000 0.00000 -0.00001 -0.00001 -1.02581 D16 1.02590 -0.00000 -0.00000 -0.00002 -0.00002 1.02588 D17 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D18 -0.00000 0.00000 -0.00000 0.00002 0.00002 0.00001 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00001 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000458 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-8.475480D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.06 -DE/DX = -0.0057 ! ! R2 R(1,10) 1.5 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2209 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3321 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2209 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3321 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.8596 -DE/DX = -0.0011 ! ! R12 R(8,9) 0.9906 -DE/DX = -0.001 ! ! R13 R(9,14) 1.8596 -DE/DX = -0.0011 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9906 -DE/DX = -0.001 ! ! A1 A(10,1,14) 124.188 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 113.2444 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.5676 -DE/DX = 0.0014 ! ! A4 A(3,2,7) 124.1879 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 113.2444 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.5677 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 109.8769 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6202 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6198 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.183 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1827 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3185 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.2859 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.9619 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.8767 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6201 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6199 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1831 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1827 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3186 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.2869 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.9612 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 181.1846 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 181.1843 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9978 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0018 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0028 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2259 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2198 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.998 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7749 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7794 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0001 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0008 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0005 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0022 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2253 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2204 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9975 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7744 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7799 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0003 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0003 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.001 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00833555 RMS(Int)= 0.00376449 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00376448 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00376448 Iteration 1 RMS(Cart)= 0.00238846 RMS(Int)= 0.00107895 Iteration 2 RMS(Cart)= 0.00068455 RMS(Int)= 0.00118413 Iteration 3 RMS(Cart)= 0.00019622 RMS(Int)= 0.00124827 Iteration 4 RMS(Cart)= 0.00005624 RMS(Int)= 0.00126891 Iteration 5 RMS(Cart)= 0.00001612 RMS(Int)= 0.00127499 Iteration 6 RMS(Cart)= 0.00000462 RMS(Int)= 0.00127675 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00127725 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002470 0.000004 -0.194985 2 6 0 0.002387 -0.000007 3.895012 3 6 0 0.039855 -0.000002 5.394568 4 1 0 -0.972407 -0.000036 5.789427 5 1 0 0.581890 -0.879281 5.747673 6 1 0 0.581822 0.879322 5.747665 7 8 0 -1.022870 0.000003 3.226071 8 8 0 1.211307 -0.000004 3.329867 9 1 0 1.129204 -0.000000 2.336488 10 6 0 -0.039911 -0.000002 -1.694541 11 1 0 0.972358 -0.000042 -2.089382 12 1 0 -0.581942 -0.879282 -2.047651 13 1 0 -0.581869 0.879321 -2.047653 14 8 0 1.022775 0.000007 0.473976 15 8 0 -1.211399 -0.000001 0.370141 16 1 0 -1.129311 0.000000 1.363519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.090000 0.000000 3 C 5.589713 1.500024 0.000000 4 H 6.062504 2.130500 1.086549 0.000000 5 H 6.035710 2.131032 1.091611 1.786240 0.000000 6 H 6.035701 2.131030 1.091612 1.786237 1.758603 7 O 3.569991 1.224188 2.414905 2.563853 3.115585 8 O 3.727980 1.334494 2.373877 3.289079 2.648599 9 H 2.772912 1.923204 3.246311 4.042222 3.564950 10 C 1.500024 5.589713 7.089558 7.541838 7.519729 11 H 2.130500 6.062492 7.541821 8.115278 7.895882 12 H 2.131033 6.035711 7.519733 7.895905 7.881724 13 H 2.131028 6.035714 7.519734 7.895923 8.075526 14 O 1.224188 3.569969 5.017804 5.677567 5.364644 15 O 1.334494 3.728001 5.177887 5.424553 5.736451 16 H 1.923201 2.772940 4.197178 4.428688 4.787708 6 7 8 9 10 6 H 0.000000 7 O 3.115555 0.000000 8 O 2.648625 2.236587 0.000000 9 H 3.564964 2.328687 0.996766 0.000000 10 C 7.519721 5.017831 5.177859 4.197145 0.000000 11 H 7.895892 5.677585 5.424514 4.428648 1.086549 12 H 8.075518 5.364671 5.736424 4.787674 1.091611 13 H 7.881698 5.364685 5.736411 4.787658 1.091612 14 O 5.364647 3.429094 2.862107 1.865550 2.414906 15 O 5.736429 2.862146 3.824851 3.056950 2.373878 16 H 4.787684 1.865590 3.056962 2.459178 3.246309 11 12 13 14 15 11 H 0.000000 12 H 1.786240 0.000000 13 H 1.786237 1.758603 0.000000 14 O 2.563854 3.115584 3.115556 0.000000 15 O 3.289080 2.648597 2.648630 2.236586 0.000000 16 H 4.042219 3.564944 3.564967 2.328682 0.996764 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6925139 0.8031150 0.7099821 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.6409453461 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.58D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000673 0.000017 0.000001 Rot= 1.000000 -0.000000 0.000096 -0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.362592497 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001541651 -0.000001046 0.015544451 2 6 -0.001541406 0.000002090 -0.015543919 3 6 0.000136576 -0.000000483 -0.000731073 4 1 -0.000023597 -0.000000067 -0.000102305 5 1 -0.000008621 -0.000015202 -0.000071061 6 1 -0.000008609 0.000015097 -0.000071425 7 8 0.002279507 -0.000000832 0.004197928 8 8 -0.000352961 -0.000000655 -0.001588367 9 1 -0.000542946 0.000000071 0.005131505 10 6 -0.000136700 0.000000441 0.000731159 11 1 0.000023588 0.000000026 0.000102371 12 1 0.000008626 -0.000015152 0.000071368 13 1 0.000008583 0.000015167 0.000071103 14 8 -0.002279341 0.000000222 -0.004199113 15 8 0.000352557 0.000000167 0.001588059 16 1 0.000543091 0.000000156 -0.005130682 ------------------------------------------------------------------- Cartesian Forces: Max 0.015544451 RMS 0.003515834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010680265 RMS 0.001779516 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00744 0.00913 0.01670 0.01913 Eigenvalues --- 0.02480 0.03055 0.03560 0.03657 0.03969 Eigenvalues --- 0.06190 0.06241 0.07389 0.07429 0.07580 Eigenvalues --- 0.07585 0.10939 0.11806 0.14829 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22047 Eigenvalues --- 0.23355 0.26467 0.30152 0.33002 0.34582 Eigenvalues --- 0.34632 0.34648 0.34695 0.35174 0.35246 Eigenvalues --- 0.38882 0.45107 0.52370 0.61476 0.85988 Eigenvalues --- 0.892211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63832622D-04 EMin= 7.43041268D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757982 RMS(Int)= 0.00002072 Iteration 2 RMS(Cart)= 0.00002682 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000188 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72898 -0.01068 0.00000 0.00000 -0.00000 7.72898 R2 2.83463 -0.00097 0.00000 -0.00019 -0.00019 2.83445 R3 2.31338 -0.00370 0.00000 -0.00738 -0.00738 2.30600 R4 2.52183 -0.00189 0.00000 -0.00206 -0.00206 2.51977 R5 2.83463 -0.00097 0.00000 -0.00019 -0.00019 2.83445 R6 2.31338 -0.00370 0.00000 -0.00738 -0.00738 2.30600 R7 2.52183 -0.00189 0.00000 -0.00206 -0.00206 2.51977 R8 2.05328 -0.00002 0.00000 -0.00001 -0.00001 2.05327 R9 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R11 3.52545 0.00095 0.00000 0.04471 0.04472 3.57018 R12 1.88362 -0.00412 0.00000 -0.01409 -0.01408 1.86953 R13 3.52538 0.00095 0.00000 0.04472 0.04473 3.57011 R14 2.05328 -0.00002 0.00000 -0.00001 -0.00001 2.05327 R15 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06285 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R17 1.88361 -0.00412 0.00000 -0.01409 -0.01408 1.86953 A1 2.17388 -0.00092 0.00000 -0.00410 -0.00410 2.16978 A2 1.98311 -0.00119 0.00000 -0.00732 -0.00731 1.97580 A3 2.12619 0.00211 0.00000 0.01142 0.01141 2.13760 A4 2.17388 -0.00092 0.00000 -0.00410 -0.00410 2.16978 A5 1.98311 -0.00119 0.00000 -0.00732 -0.00731 1.97580 A6 2.12619 0.00211 0.00000 0.01142 0.01141 2.13760 A7 1.91774 -0.00013 0.00000 -0.00029 -0.00029 1.91744 A8 1.91322 -0.00006 0.00000 0.00013 0.00013 1.91334 A9 1.91322 -0.00006 0.00000 0.00013 0.00012 1.91334 A10 1.92306 0.00009 0.00000 -0.00001 -0.00001 1.92305 A11 1.92305 0.00009 0.00000 -0.00001 -0.00001 1.92304 A12 1.87306 0.00008 0.00000 0.00007 0.00007 1.87314 A13 2.20599 -0.00035 0.00000 0.00067 0.00067 2.20666 A14 1.92563 -0.00169 0.00000 -0.00788 -0.00787 1.91776 A15 1.91774 -0.00013 0.00000 -0.00029 -0.00029 1.91744 A16 1.91322 -0.00006 0.00000 0.00012 0.00012 1.91335 A17 1.91321 -0.00006 0.00000 0.00013 0.00013 1.91334 A18 1.92306 0.00009 0.00000 -0.00001 -0.00001 1.92305 A19 1.92305 0.00009 0.00000 -0.00001 -0.00001 1.92304 A20 1.87306 0.00008 0.00000 0.00007 0.00007 1.87314 A21 2.20600 -0.00035 0.00000 0.00067 0.00067 2.20667 A22 1.92563 -0.00169 0.00000 -0.00788 -0.00788 1.91775 A23 3.16697 -0.00007 0.00000 -0.00421 -0.00421 3.16277 A24 3.16696 -0.00007 0.00000 -0.00420 -0.00420 3.16276 A25 3.14159 0.00000 0.00000 -0.00004 -0.00004 3.14156 A26 3.14159 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00004 0.00000 0.00000 0.00000 0.00000 0.00004 D2 2.11579 -0.00001 0.00000 -0.00012 -0.00012 2.11567 D3 -2.11570 0.00001 0.00000 0.00012 0.00012 -2.11558 D4 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D5 -1.02580 -0.00001 0.00000 -0.00013 -0.00013 -1.02593 D6 1.02590 0.00001 0.00000 0.00011 0.00011 1.02601 D7 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D12 2.11580 -0.00001 0.00000 -0.00013 -0.00013 2.11567 D13 -2.11569 0.00001 0.00000 0.00011 0.00011 -2.11558 D14 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D15 -1.02581 -0.00001 0.00000 -0.00012 -0.00012 -1.02593 D16 1.02588 0.00001 0.00000 0.00012 0.00012 1.02600 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D18 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D21 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00004 D22 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.003091 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.033175 0.001800 NO RMS Displacement 0.007591 0.001200 NO Predicted change in Energy=-1.827437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004378 -0.000006 -0.194982 2 6 0 0.004297 -0.000007 3.895008 3 6 0 0.040729 0.000013 5.394491 4 1 0 -0.971917 -0.000004 5.788355 5 1 0 0.582383 -0.879293 5.748110 6 1 0 0.582339 0.879356 5.748084 7 8 0 -1.019957 0.000002 3.231688 8 8 0 1.216709 -0.000030 3.340005 9 1 0 1.135345 -0.000040 2.354043 10 6 0 -0.040789 0.000012 -1.694464 11 1 0 0.971863 -0.000006 -2.088312 12 1 0 -0.582438 -0.879293 -2.048090 13 1 0 -0.582393 0.879356 -2.048066 14 8 0 1.019866 0.000004 0.468354 15 8 0 -1.216798 -0.000029 0.360005 16 1 0 -1.135442 -0.000035 1.345966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.089999 0.000000 3 C 5.589655 1.499925 0.000000 4 H 6.061060 2.130200 1.086545 0.000000 5 H 6.036371 2.131035 1.091610 1.786229 0.000000 6 H 6.036352 2.131033 1.091611 1.786227 1.758649 7 O 3.573999 1.220283 2.408895 2.557118 3.110150 8 O 3.739944 1.333407 2.367244 3.283977 2.640917 9 H 2.792221 1.911503 3.231487 4.029274 3.549442 10 C 1.499924 5.589655 7.089424 7.540529 7.520202 11 H 2.130199 6.061049 7.540515 8.112963 7.895211 12 H 2.131035 6.036375 7.520208 7.895233 7.882737 13 H 2.131032 6.036358 7.520185 7.895220 8.076503 14 O 1.220283 3.573981 5.022503 5.680635 5.370324 15 O 1.333406 3.739963 5.189165 5.433871 5.748203 16 H 1.911498 2.792243 4.215915 4.445398 4.806547 6 7 8 9 10 6 H 0.000000 7 O 3.110123 0.000000 8 O 2.640945 2.239288 0.000000 9 H 3.549460 2.327142 0.989313 0.000000 10 C 7.520177 5.022524 5.189141 4.215887 0.000000 11 H 7.895196 5.680647 5.433836 4.445363 1.086545 12 H 8.076502 5.370348 5.748182 4.806521 1.091610 13 H 7.882674 5.370338 5.748164 4.806509 1.091611 14 O 5.370311 3.434661 2.878389 1.889222 2.408894 15 O 5.748183 2.878422 3.847383 3.083629 2.367243 16 H 4.806531 1.889256 3.083635 2.484491 3.231482 11 12 13 14 15 11 H 0.000000 12 H 1.786229 0.000000 13 H 1.786227 1.758649 0.000000 14 O 2.557117 3.110150 3.110123 0.000000 15 O 3.283975 2.640916 2.640945 2.239287 0.000000 16 H 4.029268 3.549440 3.549457 2.327134 0.989312 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6794514 0.8011636 0.7082542 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 373.6097518366 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.59D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001265 -0.000010 -0.000000 Rot= 1.000000 0.000000 -0.000181 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.362774563 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089066 0.000000130 0.008592913 2 6 0.000089112 0.000000457 -0.008593139 3 6 -0.000010813 -0.000000010 0.000000872 4 1 -0.000001075 -0.000000014 0.000002226 5 1 -0.000000830 0.000000212 -0.000002371 6 1 -0.000000804 -0.000000255 -0.000002449 7 8 -0.000037948 -0.000000529 0.000023722 8 8 -0.000055236 -0.000000633 0.000170859 9 1 -0.000007079 0.000000835 -0.000125442 10 6 0.000010957 0.000000067 -0.000001054 11 1 0.000001094 -0.000000012 -0.000002364 12 1 0.000000852 0.000000235 0.000002405 13 1 0.000000823 -0.000000274 0.000002438 14 8 0.000037992 -0.000000455 -0.000024456 15 8 0.000055510 -0.000000351 -0.000170103 16 1 0.000006512 0.000000598 0.000125944 ------------------------------------------------------------------- Cartesian Forces: Max 0.008593139 RMS 0.001754734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006075137 RMS 0.000892417 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 14 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-04 DEPred=-1.83D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.13D-02 DXNew= 5.0454D-01 2.1375D-01 Trust test= 9.96D-01 RLast= 7.13D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00910 0.01684 0.01911 Eigenvalues --- 0.02492 0.03063 0.03561 0.03662 0.03969 Eigenvalues --- 0.06198 0.06263 0.07391 0.07431 0.07579 Eigenvalues --- 0.07584 0.10970 0.11807 0.14831 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22072 Eigenvalues --- 0.23377 0.26478 0.30182 0.33004 0.34585 Eigenvalues --- 0.34632 0.34649 0.34695 0.35174 0.35246 Eigenvalues --- 0.39095 0.45110 0.52383 0.61480 0.85983 Eigenvalues --- 0.892281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45367076D-07 EMin= 7.43041011D-03 Quartic linear search produced a step of -0.00582. Iteration 1 RMS(Cart)= 0.00015139 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.72898 -0.00608 0.00000 0.00000 0.00000 7.72898 R2 2.83445 -0.00000 0.00000 0.00002 0.00002 2.83447 R3 2.30600 -0.00065 0.00004 0.00002 0.00007 2.30607 R4 2.51977 -0.00058 0.00001 -0.00024 -0.00023 2.51954 R5 2.83445 -0.00000 0.00000 0.00002 0.00002 2.83447 R6 2.30600 -0.00065 0.00004 0.00002 0.00007 2.30607 R7 2.51977 -0.00058 0.00001 -0.00024 -0.00023 2.51954 R8 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 3.57018 -0.00122 -0.00026 0.00018 -0.00008 3.57010 R12 1.86953 -0.00110 0.00008 0.00026 0.00034 1.86987 R13 3.57011 -0.00122 -0.00026 0.00018 -0.00008 3.57003 R14 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.86953 -0.00110 0.00008 0.00026 0.00034 1.86987 A1 2.16978 -0.00074 0.00002 -0.00021 -0.00019 2.16960 A2 1.97580 -0.00071 0.00004 0.00000 0.00004 1.97584 A3 2.13760 0.00145 -0.00007 0.00021 0.00014 2.13774 A4 2.16978 -0.00074 0.00002 -0.00021 -0.00019 2.16960 A5 1.97580 -0.00071 0.00004 -0.00000 0.00004 1.97584 A6 2.13760 0.00146 -0.00007 0.00021 0.00014 2.13775 A7 1.91744 0.00000 0.00000 0.00001 0.00002 1.91746 A8 1.91334 -0.00000 -0.00000 -0.00001 -0.00001 1.91333 A9 1.91334 -0.00000 -0.00000 -0.00001 -0.00001 1.91333 A10 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A11 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A12 1.87314 0.00000 -0.00000 0.00000 0.00000 1.87314 A13 2.20666 -0.00026 -0.00000 -0.00040 -0.00040 2.20625 A14 1.91776 -0.00068 0.00005 0.00009 0.00013 1.91789 A15 1.91744 0.00000 0.00000 0.00002 0.00002 1.91746 A16 1.91335 -0.00000 -0.00000 -0.00001 -0.00001 1.91333 A17 1.91334 -0.00000 -0.00000 -0.00001 -0.00001 1.91333 A18 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A19 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A20 1.87314 0.00000 -0.00000 0.00000 0.00000 1.87314 A21 2.20667 -0.00026 -0.00000 -0.00040 -0.00041 2.20626 A22 1.91775 -0.00068 0.00005 0.00009 0.00014 1.91789 A23 3.16277 -0.00051 0.00002 0.00011 0.00013 3.16290 A24 3.16276 -0.00051 0.00002 0.00010 0.00012 3.16288 A25 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D2 2.11567 0.00000 0.00000 0.00000 0.00001 2.11567 D3 -2.11558 -0.00000 -0.00000 -0.00000 -0.00001 -2.11559 D4 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D5 -1.02593 0.00000 0.00000 0.00000 0.00000 -1.02593 D6 1.02601 -0.00000 -0.00000 -0.00001 -0.00001 1.02600 D7 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D8 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D9 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 -3.14159 D10 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 D11 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D12 2.11567 0.00000 0.00000 0.00000 0.00000 2.11567 D13 -2.11558 -0.00000 -0.00000 -0.00001 -0.00001 -2.11559 D14 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D15 -1.02593 0.00000 0.00000 0.00000 0.00000 -1.02592 D16 1.02600 -0.00000 -0.00000 -0.00000 -0.00001 1.02600 D17 -3.14158 0.00000 -0.00000 0.00000 0.00000 -3.14158 D18 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00002 D19 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D21 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D22 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000419 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-7.259549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.09 -DE/DX = -0.0061 ! ! R2 R(1,10) 1.4999 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2203 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3334 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2203 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3334 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.8893 -DE/DX = -0.0012 ! ! R12 R(8,9) 0.9893 -DE/DX = -0.0011 ! ! R13 R(9,14) 1.8892 -DE/DX = -0.0012 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9893 -DE/DX = -0.0011 ! ! A1 A(10,1,14) 124.3195 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 113.205 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.4755 -DE/DX = 0.0015 ! ! A4 A(3,2,7) 124.3194 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 113.205 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.4756 -DE/DX = 0.0015 ! ! A7 A(2,3,4) 109.8615 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6266 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6264 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1824 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1821 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3229 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.4321 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.8793 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.8614 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6266 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6264 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1824 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1822 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3229 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.4329 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.8789 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 181.2131 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 181.2126 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9979 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0017 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0022 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2189 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2139 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.998 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7813 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.7859 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9991 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0011 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9997 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0023 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2189 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2139 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9981 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7814 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7857 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9995 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0009 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0023 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0023 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834206 RMS(Int)= 0.00376340 Iteration 2 RMS(Cart)= 0.00000956 RMS(Int)= 0.00376340 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00376340 Iteration 1 RMS(Cart)= 0.00238891 RMS(Int)= 0.00107802 Iteration 2 RMS(Cart)= 0.00068429 RMS(Int)= 0.00118308 Iteration 3 RMS(Cart)= 0.00019603 RMS(Int)= 0.00124711 Iteration 4 RMS(Cart)= 0.00005616 RMS(Int)= 0.00126769 Iteration 5 RMS(Cart)= 0.00001609 RMS(Int)= 0.00127376 Iteration 6 RMS(Cart)= 0.00000461 RMS(Int)= 0.00127551 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00127601 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002969 0.000001 -0.209984 2 6 0 0.002888 0.000003 3.910011 3 6 0 0.041029 -0.000005 5.409463 4 1 0 -0.971162 -0.000035 5.804496 5 1 0 0.583095 -0.879315 5.762435 6 1 0 0.583042 0.879335 5.762441 7 8 0 -1.020659 0.000016 3.239493 8 8 0 1.213141 -0.000003 3.344598 9 1 0 1.129974 0.000004 2.352583 10 6 0 -0.041087 -0.000006 -1.709436 11 1 0 0.971110 -0.000036 -2.104454 12 1 0 -0.583149 -0.879314 -2.062417 13 1 0 -0.583093 0.879336 -2.062423 14 8 0 1.020567 0.000015 0.460551 15 8 0 -1.213230 -0.000001 0.355412 16 1 0 -1.130077 0.000006 1.347427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.120000 0.000000 3 C 5.619619 1.499937 0.000000 4 H 6.091910 2.130222 1.086546 0.000000 5 H 6.065184 2.131036 1.091609 1.786230 0.000000 6 H 6.065188 2.131033 1.091610 1.786228 1.758650 7 O 3.596468 1.223619 2.415772 2.565481 3.116166 8 O 3.756857 1.335816 2.374345 3.289723 2.648789 9 H 2.801841 1.922474 3.245045 4.041098 3.563617 10 C 1.499936 5.619620 7.119373 7.571276 7.549282 11 H 2.130222 6.091900 7.571262 8.143949 7.925379 12 H 2.131036 6.065191 7.549290 7.925403 7.911286 13 H 2.131033 6.065193 7.549294 7.925421 8.104397 14 O 1.223619 3.596449 5.044921 5.703046 5.392085 15 O 1.335816 3.756875 5.207359 5.454457 5.765056 16 H 1.922473 2.801865 4.227484 4.459901 4.816686 6 7 8 9 10 6 H 0.000000 7 O 3.116140 0.000000 8 O 2.648816 2.236271 0.000000 9 H 3.563634 2.326335 0.995495 0.000000 10 C 7.549287 5.044944 5.207336 4.227456 0.000000 11 H 7.925398 5.703062 5.454425 4.459868 1.086546 12 H 8.104398 5.392113 5.765038 4.816661 1.091609 13 H 7.911281 5.392121 5.765029 4.816648 1.091610 14 O 5.392094 3.448061 2.890469 1.895193 2.415772 15 O 5.765048 2.890502 3.850000 3.078847 2.374346 16 H 4.816674 1.895227 3.078857 2.473494 3.245045 11 12 13 14 15 11 H 0.000000 12 H 1.786230 0.000000 13 H 1.786228 1.758650 0.000000 14 O 2.565482 3.116167 3.116140 0.000000 15 O 3.289724 2.648791 2.648817 2.236270 0.000000 16 H 4.041098 3.563618 3.563634 2.326332 0.995494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6939947 0.7938166 0.7027284 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6804217963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.62D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000686 0.000013 0.000000 Rot= 1.000000 0.000000 0.000098 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.362092724 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001568386 0.000000893 0.016069888 2 6 -0.001568389 0.000000260 -0.016069125 3 6 0.000138214 0.000000071 -0.000728600 4 1 -0.000023706 -0.000000006 -0.000102448 5 1 -0.000008548 -0.000015153 -0.000071132 6 1 -0.000008520 0.000015128 -0.000071118 7 8 0.002291465 -0.000000269 0.004242804 8 8 -0.000333353 -0.000000132 -0.001615190 9 1 -0.000539259 0.000000106 0.005194261 10 6 -0.000138412 -0.000000101 0.000728736 11 1 0.000023688 -0.000000023 0.000102578 12 1 0.000008530 -0.000015183 0.000071067 13 1 0.000008505 0.000015138 0.000071171 14 8 -0.002291211 -0.000000504 -0.004243723 15 8 0.000332960 -0.000000329 0.001614733 16 1 0.000539650 0.000000103 -0.005193902 ------------------------------------------------------------------- Cartesian Forces: Max 0.016069888 RMS 0.003619996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011050141 RMS 0.001830354 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00902 0.01669 0.01909 Eigenvalues --- 0.02489 0.03052 0.03560 0.03661 0.03968 Eigenvalues --- 0.06194 0.06251 0.07391 0.07431 0.07579 Eigenvalues --- 0.07584 0.10969 0.11807 0.14832 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22073 Eigenvalues --- 0.23366 0.26473 0.30182 0.33003 0.34585 Eigenvalues --- 0.34632 0.34648 0.34695 0.35174 0.35246 Eigenvalues --- 0.39097 0.45105 0.52359 0.61500 0.85932 Eigenvalues --- 0.892401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68685452D-04 EMin= 7.43040604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00765901 RMS(Int)= 0.00002108 Iteration 2 RMS(Cart)= 0.00002742 RMS(Int)= 0.00000284 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000284 Iteration 1 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.01105 0.00000 0.00000 -0.00000 7.78567 R2 2.83447 -0.00097 0.00000 -0.00015 -0.00015 2.83432 R3 2.31231 -0.00376 0.00000 -0.00736 -0.00736 2.30495 R4 2.52433 -0.00190 0.00000 -0.00222 -0.00222 2.52211 R5 2.83447 -0.00097 0.00000 -0.00014 -0.00014 2.83432 R6 2.31231 -0.00376 0.00000 -0.00736 -0.00736 2.30495 R7 2.52433 -0.00190 0.00000 -0.00222 -0.00222 2.52211 R8 2.05327 -0.00002 0.00000 -0.00001 -0.00001 2.05327 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R11 3.58146 0.00091 0.00000 0.04500 0.04501 3.62647 R12 1.88121 -0.00422 0.00000 -0.01387 -0.01386 1.86735 R13 3.58140 0.00091 0.00000 0.04502 0.04503 3.62643 R14 2.05327 -0.00002 0.00000 -0.00001 -0.00001 2.05327 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R17 1.88121 -0.00422 0.00000 -0.01387 -0.01386 1.86735 A1 2.17618 -0.00096 0.00000 -0.00429 -0.00429 2.17189 A2 1.98242 -0.00123 0.00000 -0.00733 -0.00732 1.97510 A3 2.12459 0.00220 0.00000 0.01162 0.01161 2.13620 A4 2.17617 -0.00096 0.00000 -0.00429 -0.00429 2.17189 A5 1.98242 -0.00123 0.00000 -0.00733 -0.00732 1.97510 A6 2.12459 0.00220 0.00000 0.01162 0.01161 2.13620 A7 1.91746 -0.00013 0.00000 -0.00027 -0.00027 1.91719 A8 1.91333 -0.00006 0.00000 0.00012 0.00012 1.91345 A9 1.91333 -0.00006 0.00000 0.00012 0.00012 1.91345 A10 1.92305 0.00009 0.00000 -0.00001 -0.00001 1.92304 A11 1.92304 0.00009 0.00000 -0.00001 -0.00001 1.92303 A12 1.87314 0.00008 0.00000 0.00007 0.00007 1.87321 A13 2.20851 -0.00035 0.00000 0.00064 0.00064 2.20915 A14 1.92421 -0.00175 0.00000 -0.00789 -0.00788 1.91633 A15 1.91746 -0.00013 0.00000 -0.00028 -0.00028 1.91718 A16 1.91333 -0.00006 0.00000 0.00012 0.00012 1.91345 A17 1.91333 -0.00006 0.00000 0.00012 0.00012 1.91345 A18 1.92305 0.00009 0.00000 -0.00001 -0.00001 1.92304 A19 1.92304 0.00009 0.00000 -0.00001 -0.00001 1.92303 A20 1.87314 0.00008 0.00000 0.00007 0.00007 1.87321 A21 2.20852 -0.00035 0.00000 0.00064 0.00064 2.20916 A22 1.92421 -0.00175 0.00000 -0.00789 -0.00789 1.91632 A23 3.16747 -0.00010 0.00000 -0.00437 -0.00437 3.16310 A24 3.16745 -0.00010 0.00000 -0.00436 -0.00436 3.16310 A25 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14156 A26 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.11567 -0.00001 0.00000 -0.00012 -0.00012 2.11555 D3 -2.11559 0.00001 0.00000 0.00010 0.00010 -2.11549 D4 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D5 -1.02593 -0.00001 0.00000 -0.00011 -0.00011 -1.02603 D6 1.02600 0.00001 0.00000 0.00012 0.00012 1.02611 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00002 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00004 -0.00000 0.00000 0.00000 0.00000 0.00004 D12 2.11567 -0.00001 0.00000 -0.00011 -0.00011 2.11556 D13 -2.11559 0.00001 0.00000 0.00011 0.00011 -2.11548 D14 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D15 -1.02592 -0.00001 0.00000 -0.00012 -0.00012 -1.02605 D16 1.02600 0.00001 0.00000 0.00010 0.00010 1.02610 D17 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D18 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00003 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00006 D22 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.033266 0.001800 NO RMS Displacement 0.007671 0.001200 NO Predicted change in Energy=-1.851862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005006 0.000003 -0.209981 2 6 0 0.004928 -0.000010 3.910007 3 6 0 0.041889 0.000010 5.409411 4 1 0 -0.970717 0.000002 5.803370 5 1 0 0.583546 -0.879323 5.762951 6 1 0 0.583518 0.879369 5.762927 7 8 0 -1.017695 0.000008 3.245197 8 8 0 1.218658 -0.000030 3.354911 9 1 0 1.136326 -0.000036 2.370187 10 6 0 -0.041952 0.000009 -1.709385 11 1 0 0.970658 -0.000003 -2.103333 12 1 0 -0.583607 -0.879325 -2.062924 13 1 0 -0.583577 0.879367 -2.062912 14 8 0 1.017609 0.000015 0.454840 15 8 0 -1.218743 -0.000026 0.345102 16 1 0 -1.136416 -0.000031 1.329827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.119999 0.000000 3 C 5.619588 1.499860 0.000000 4 H 6.090401 2.129955 1.086542 0.000000 5 H 6.065931 2.131054 1.091608 1.786219 0.000000 6 H 6.065911 2.131053 1.091609 1.786217 1.758692 7 O 3.600527 1.219725 2.409677 2.558604 3.110672 8 O 3.769060 1.334643 2.367648 3.284557 2.641056 9 H 2.821330 1.910787 3.230275 4.028198 3.548177 10 C 1.499860 5.619588 7.119290 7.569947 7.549853 11 H 2.129954 6.090393 7.569937 8.141553 7.924738 12 H 2.131055 6.065927 7.549853 7.924750 7.912431 13 H 2.131052 6.065921 7.549841 7.924743 8.105510 14 O 1.219725 3.600514 5.049734 5.706156 5.397933 15 O 1.334643 3.769073 5.218852 5.463900 5.777066 16 H 1.910784 2.821346 4.246341 4.476611 4.835702 6 7 8 9 10 6 H 0.000000 7 O 3.110647 0.000000 8 O 2.641077 2.239043 0.000000 9 H 3.548188 2.324963 0.988160 0.000000 10 C 7.549830 5.049748 5.218835 4.246322 0.000000 11 H 7.924722 5.706165 5.463875 4.476586 1.086542 12 H 8.105500 5.397945 5.777046 4.835679 1.091608 13 H 7.912387 5.397940 5.777041 4.835678 1.091608 14 O 5.397915 3.453774 2.907032 1.919023 2.409677 15 O 5.777050 2.907055 3.872967 3.106013 2.367647 16 H 4.835690 1.919046 3.106017 2.499541 3.230272 11 12 13 14 15 11 H 0.000000 12 H 1.786219 0.000000 13 H 1.786217 1.758692 0.000000 14 O 2.558604 3.110670 3.110649 0.000000 15 O 3.284556 2.641052 2.641080 2.239043 0.000000 16 H 4.028194 3.548171 3.548190 2.324957 0.988160 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6805815 0.7918500 0.7009833 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 372.6510996663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.62D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001298 -0.000007 -0.000001 Rot= 1.000000 -0.000000 -0.000186 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.362277324 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082590 -0.000001431 0.009019682 2 6 0.000082521 0.000002134 -0.009019872 3 6 -0.000010271 -0.000000498 0.000001033 4 1 -0.000001019 -0.000000059 0.000002045 5 1 -0.000000794 0.000000159 -0.000002045 6 1 -0.000000787 -0.000000259 -0.000002457 7 8 -0.000037226 -0.000001121 0.000022061 8 8 -0.000054135 -0.000001067 0.000157622 9 1 -0.000005938 0.000000785 -0.000114435 10 6 0.000010385 0.000000536 -0.000001154 11 1 0.000001033 0.000000038 -0.000002149 12 1 0.000000828 0.000000242 0.000002407 13 1 0.000000784 -0.000000209 0.000002110 14 8 0.000037326 0.000000047 -0.000022498 15 8 0.000054365 0.000000078 -0.000156905 16 1 0.000005517 0.000000624 0.000114556 ------------------------------------------------------------------- Cartesian Forces: Max 0.009019872 RMS 0.001841716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006385541 RMS 0.000937807 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 15 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.85D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 5.0454D-01 2.1494D-01 Trust test= 9.97D-01 RLast= 7.16D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00744 0.00900 0.01682 0.01907 Eigenvalues --- 0.02500 0.03061 0.03562 0.03666 0.03969 Eigenvalues --- 0.06200 0.06276 0.07392 0.07432 0.07578 Eigenvalues --- 0.07583 0.10997 0.11807 0.14834 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22096 Eigenvalues --- 0.23387 0.26484 0.30208 0.33005 0.34588 Eigenvalues --- 0.34632 0.34649 0.34695 0.35174 0.35246 Eigenvalues --- 0.39298 0.45107 0.52375 0.61504 0.85941 Eigenvalues --- 0.892481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.28042030D-07 EMin= 7.43040328D-03 Quartic linear search produced a step of -0.00483. Iteration 1 RMS(Cart)= 0.00014203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.78567 -0.00639 0.00000 0.00000 0.00000 7.78567 R2 2.83432 -0.00000 0.00000 0.00002 0.00002 2.83435 R3 2.30495 -0.00069 0.00004 0.00002 0.00006 2.30501 R4 2.52211 -0.00060 0.00001 -0.00023 -0.00022 2.52189 R5 2.83432 -0.00000 0.00000 0.00002 0.00002 2.83435 R6 2.30495 -0.00069 0.00004 0.00002 0.00006 2.30501 R7 2.52211 -0.00060 0.00001 -0.00023 -0.00022 2.52189 R8 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 3.62647 -0.00128 -0.00022 0.00017 -0.00004 3.62643 R12 1.86735 -0.00117 0.00007 0.00024 0.00031 1.86766 R13 3.62643 -0.00128 -0.00022 0.00017 -0.00005 3.62638 R14 2.05327 0.00000 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.86735 -0.00117 0.00007 0.00024 0.00031 1.86766 A1 2.17189 -0.00078 0.00002 -0.00020 -0.00018 2.17171 A2 1.97510 -0.00075 0.00004 0.00000 0.00004 1.97514 A3 2.13620 0.00152 -0.00006 0.00020 0.00014 2.13634 A4 2.17189 -0.00078 0.00002 -0.00020 -0.00018 2.17171 A5 1.97510 -0.00075 0.00004 0.00000 0.00004 1.97513 A6 2.13620 0.00152 -0.00006 0.00020 0.00014 2.13634 A7 1.91719 0.00000 0.00000 0.00001 0.00001 1.91720 A8 1.91345 -0.00000 -0.00000 -0.00001 -0.00001 1.91344 A9 1.91345 -0.00000 -0.00000 -0.00001 -0.00001 1.91344 A10 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A11 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A12 1.87321 0.00000 -0.00000 0.00000 0.00000 1.87321 A13 2.20915 -0.00027 -0.00000 -0.00038 -0.00038 2.20876 A14 1.91633 -0.00072 0.00004 0.00009 0.00013 1.91645 A15 1.91718 0.00000 0.00000 0.00001 0.00002 1.91720 A16 1.91345 -0.00000 -0.00000 -0.00001 -0.00001 1.91344 A17 1.91345 -0.00000 -0.00000 -0.00001 -0.00001 1.91344 A18 1.92304 0.00000 0.00000 0.00000 0.00000 1.92304 A19 1.92303 0.00000 0.00000 0.00000 0.00000 1.92303 A20 1.87321 0.00000 -0.00000 0.00000 0.00000 1.87321 A21 2.20916 -0.00027 -0.00000 -0.00038 -0.00038 2.20877 A22 1.91632 -0.00072 0.00004 0.00010 0.00013 1.91646 A23 3.16310 -0.00054 0.00002 0.00009 0.00012 3.16322 A24 3.16310 -0.00054 0.00002 0.00009 0.00011 3.16321 A25 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D2 2.11555 0.00000 0.00000 0.00001 0.00001 2.11557 D3 -2.11549 -0.00000 -0.00000 0.00001 0.00000 -2.11548 D4 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14157 D5 -1.02603 0.00000 0.00000 -0.00001 -0.00001 -1.02605 D6 1.02611 -0.00000 -0.00000 -0.00002 -0.00002 1.02609 D7 -3.14156 -0.00000 -0.00000 -0.00001 -0.00001 -3.14158 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D11 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 D12 2.11556 0.00000 0.00000 -0.00001 -0.00001 2.11555 D13 -2.11548 -0.00000 -0.00000 -0.00002 -0.00002 -2.11549 D14 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D15 -1.02605 0.00000 0.00000 0.00002 0.00002 -1.02603 D16 1.02610 -0.00000 -0.00000 0.00001 0.00001 1.02611 D17 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D18 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 D19 -3.14159 -0.00000 -0.00000 -0.00001 -0.00001 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00002 D22 -0.00005 -0.00000 0.00000 0.00001 0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-6.152387D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.12 -DE/DX = -0.0064 ! ! R2 R(1,10) 1.4999 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2197 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3346 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2197 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3346 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.919 -DE/DX = -0.0013 ! ! R12 R(8,9) 0.9882 -DE/DX = -0.0012 ! ! R13 R(9,14) 1.919 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9882 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 124.4401 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 113.1647 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.3951 -DE/DX = 0.0015 ! ! A4 A(3,2,7) 124.4401 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 113.1647 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.3952 -DE/DX = 0.0015 ! ! A7 A(2,3,4) 109.8466 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6327 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6326 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1819 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1816 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.327 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.5748 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.7975 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.8466 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6328 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6325 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1819 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1817 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.327 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.5754 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.7972 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 181.2326 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 181.2322 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.998 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2121 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2084 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.998 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7874 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.792 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9984 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0012 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0022 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2127 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2079 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9987 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7882 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7912 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9994 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0016 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0005 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0032 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00834883 RMS(Int)= 0.00376228 Iteration 2 RMS(Cart)= 0.00000985 RMS(Int)= 0.00376227 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00376227 Iteration 1 RMS(Cart)= 0.00238939 RMS(Int)= 0.00107706 Iteration 2 RMS(Cart)= 0.00068402 RMS(Int)= 0.00118200 Iteration 3 RMS(Cart)= 0.00019584 RMS(Int)= 0.00124591 Iteration 4 RMS(Cart)= 0.00005607 RMS(Int)= 0.00126644 Iteration 5 RMS(Cart)= 0.00001605 RMS(Int)= 0.00127249 Iteration 6 RMS(Cart)= 0.00000460 RMS(Int)= 0.00127423 Iteration 7 RMS(Cart)= 0.00000132 RMS(Int)= 0.00127473 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003567 -0.000002 -0.224984 2 6 0 0.003488 0.000011 3.925010 3 6 0 0.042202 -0.000007 5.424382 4 1 0 -0.969938 -0.000032 5.819538 5 1 0 0.584283 -0.879345 5.777256 6 1 0 0.584243 0.879348 5.777273 7 8 0 -1.018438 0.000025 3.253030 8 8 0 1.215048 -0.000001 3.359472 9 1 0 1.130909 0.000007 2.368720 10 6 0 -0.042263 -0.000008 -1.724356 11 1 0 0.969881 -0.000030 -2.119501 12 1 0 -0.584341 -0.879343 -2.077242 13 1 0 -0.584300 0.879350 -2.077248 14 8 0 1.018351 0.000019 0.447008 15 8 0 -1.215133 -0.000001 0.340542 16 1 0 -1.131006 0.000009 1.331294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.150000 0.000000 3 C 5.649551 1.499872 0.000000 4 H 6.121284 2.129975 1.086543 0.000000 5 H 6.094727 2.131057 1.091607 1.786220 0.000000 6 H 6.094741 2.131053 1.091608 1.786218 1.758693 7 O 3.623058 1.223066 2.416552 2.566966 3.116685 8 O 3.785941 1.337053 2.374746 3.290302 2.648922 9 H 2.830961 1.921748 3.243817 4.040012 3.562327 10 C 1.499872 5.649551 7.149237 7.600718 7.578917 11 H 2.129976 6.121277 7.600708 8.172591 7.954914 12 H 2.131056 6.094738 7.578927 7.954936 7.940958 13 H 2.131055 6.094738 7.578933 7.954952 8.133377 14 O 1.223066 3.623043 5.072190 5.728644 5.419708 15 O 1.337053 3.785954 5.237014 5.484480 5.793876 16 H 1.921749 2.830978 4.257908 4.491133 4.845829 6 7 8 9 10 6 H 0.000000 7 O 3.116664 0.000000 8 O 2.648949 2.236021 0.000000 9 H 3.562347 2.324156 0.994318 0.000000 10 C 7.578932 5.072208 5.236998 4.257888 0.000000 11 H 7.954940 5.728657 5.484456 4.491110 1.086543 12 H 8.133387 5.419735 5.793868 4.845815 1.091607 13 H 7.940969 5.419738 5.793862 4.845805 1.091608 14 O 5.419722 3.467315 2.919099 1.925006 2.416553 15 O 5.793881 2.919123 3.875528 3.101197 2.374748 16 H 4.845827 1.925030 3.101205 2.488476 3.243819 11 12 13 14 15 11 H 0.000000 12 H 1.786220 0.000000 13 H 1.786218 1.758693 0.000000 14 O 2.566967 3.116687 3.116662 0.000000 15 O 3.290304 2.648928 2.648946 2.236020 0.000000 16 H 4.040014 3.562333 3.562343 2.324155 0.994318 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6951472 0.7846314 0.6955381 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.7293050446 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.66D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000700 0.000009 0.000000 Rot= 1.000000 0.000001 0.000100 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.361571531 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001596503 0.000002694 0.016497351 2 6 -0.001596560 -0.000001536 -0.016496572 3 6 0.000139736 0.000000614 -0.000727008 4 1 -0.000023747 0.000000050 -0.000102334 5 1 -0.000008444 -0.000015124 -0.000071112 6 1 -0.000008400 0.000015175 -0.000070733 7 8 0.002304073 0.000000302 0.004284387 8 8 -0.000314230 0.000000346 -0.001640213 9 1 -0.000536261 0.000000166 0.005251175 10 6 -0.000139956 -0.000000600 0.000727180 11 1 0.000023728 -0.000000072 0.000102482 12 1 0.000008406 -0.000015226 0.000070687 13 1 0.000008401 0.000015116 0.000071140 14 8 -0.002303792 -0.000001164 -0.004285042 15 8 0.000313828 -0.000000814 0.001639748 16 1 0.000536716 0.000000075 -0.005251136 ------------------------------------------------------------------- Cartesian Forces: Max 0.016497351 RMS 0.003705773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011350933 RMS 0.001872165 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00892 0.01668 0.01905 Eigenvalues --- 0.02498 0.03050 0.03561 0.03665 0.03968 Eigenvalues --- 0.06197 0.06263 0.07392 0.07432 0.07578 Eigenvalues --- 0.07583 0.10997 0.11808 0.14834 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22097 Eigenvalues --- 0.23377 0.26480 0.30207 0.33004 0.34588 Eigenvalues --- 0.34632 0.34649 0.34695 0.35174 0.35246 Eigenvalues --- 0.39300 0.45102 0.52350 0.61524 0.85890 Eigenvalues --- 0.892591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73026788D-04 EMin= 7.43039853D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00773453 RMS(Int)= 0.00002141 Iteration 2 RMS(Cart)= 0.00002798 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84236 -0.01135 0.00000 0.00000 -0.00000 7.84236 R2 2.83435 -0.00097 0.00000 -0.00011 -0.00011 2.83424 R3 2.31126 -0.00380 0.00000 -0.00734 -0.00734 2.30392 R4 2.52666 -0.00191 0.00000 -0.00237 -0.00236 2.52430 R5 2.83435 -0.00097 0.00000 -0.00011 -0.00011 2.83424 R6 2.31126 -0.00380 0.00000 -0.00734 -0.00734 2.30392 R7 2.52666 -0.00191 0.00000 -0.00237 -0.00236 2.52430 R8 2.05327 -0.00002 0.00000 -0.00001 -0.00001 2.05326 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R11 3.63778 0.00089 0.00000 0.04527 0.04527 3.68305 R12 1.87899 -0.00430 0.00000 -0.01366 -0.01365 1.86534 R13 3.63773 0.00089 0.00000 0.04529 0.04530 3.68303 R14 2.05327 -0.00002 0.00000 -0.00001 -0.00001 2.05326 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R17 1.87899 -0.00430 0.00000 -0.01366 -0.01365 1.86534 A1 2.17828 -0.00100 0.00000 -0.00446 -0.00446 2.17383 A2 1.98171 -0.00127 0.00000 -0.00734 -0.00733 1.97438 A3 2.12319 0.00227 0.00000 0.01180 0.01179 2.13498 A4 2.17828 -0.00100 0.00000 -0.00446 -0.00446 2.17383 A5 1.98171 -0.00127 0.00000 -0.00733 -0.00733 1.97438 A6 2.12320 0.00227 0.00000 0.01180 0.01179 2.13498 A7 1.91720 -0.00013 0.00000 -0.00026 -0.00026 1.91694 A8 1.91344 -0.00006 0.00000 0.00011 0.00011 1.91356 A9 1.91344 -0.00006 0.00000 0.00012 0.00012 1.91355 A10 1.92304 0.00009 0.00000 -0.00001 -0.00001 1.92302 A11 1.92303 0.00009 0.00000 -0.00001 -0.00001 1.92302 A12 1.87321 0.00008 0.00000 0.00006 0.00006 1.87327 A13 2.21098 -0.00035 0.00000 0.00061 0.00061 2.21159 A14 1.92280 -0.00180 0.00000 -0.00789 -0.00789 1.91491 A15 1.91720 -0.00013 0.00000 -0.00026 -0.00026 1.91694 A16 1.91344 -0.00006 0.00000 0.00012 0.00012 1.91356 A17 1.91344 -0.00006 0.00000 0.00012 0.00012 1.91355 A18 1.92304 0.00009 0.00000 -0.00001 -0.00001 1.92302 A19 1.92303 0.00009 0.00000 -0.00001 -0.00001 1.92302 A20 1.87321 0.00008 0.00000 0.00006 0.00006 1.87328 A21 2.21099 -0.00035 0.00000 0.00061 0.00061 2.21160 A22 1.92280 -0.00180 0.00000 -0.00790 -0.00789 1.91491 A23 3.16781 -0.00012 0.00000 -0.00452 -0.00452 3.16329 A24 3.16779 -0.00012 0.00000 -0.00451 -0.00451 3.16329 A25 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D2 2.11557 -0.00001 0.00000 -0.00012 -0.00012 2.11545 D3 -2.11548 0.00001 0.00000 0.00009 0.00009 -2.11539 D4 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D5 -1.02605 -0.00001 0.00000 -0.00010 -0.00011 -1.02615 D6 1.02609 0.00001 0.00000 0.00011 0.00011 1.02620 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D12 2.11555 -0.00001 0.00000 -0.00011 -0.00011 2.11545 D13 -2.11549 0.00001 0.00000 0.00011 0.00011 -2.11539 D14 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D15 -1.02603 -0.00001 0.00000 -0.00012 -0.00012 -1.02615 D16 1.02611 0.00001 0.00000 0.00009 0.00009 1.02620 D17 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D21 -0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00005 D22 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.003160 0.000450 NO RMS Force 0.000860 0.000300 NO Maximum Displacement 0.033350 0.001800 NO RMS Displacement 0.007746 0.001200 NO Predicted change in Energy=-1.873666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005729 -0.000002 -0.224979 2 6 0 0.005653 -0.000001 3.925004 3 6 0 0.043047 0.000008 5.424353 4 1 0 -0.969538 0.000005 5.818359 5 1 0 0.584692 -0.879350 5.777840 6 1 0 0.584678 0.879381 5.777827 7 8 0 -1.015419 0.000016 3.258808 8 8 0 1.220676 -0.000027 3.369949 9 1 0 1.137465 -0.000033 2.386369 10 6 0 -0.043115 0.000008 -1.724328 11 1 0 0.969472 0.000004 -2.118328 12 1 0 -0.584759 -0.879351 -2.077818 13 1 0 -0.584744 0.879381 -2.077805 14 8 0 1.015339 0.000016 0.441223 15 8 0 -1.220755 -0.000026 0.330069 16 1 0 -1.137546 -0.000027 1.313650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.149999 0.000000 3 C 5.649543 1.499815 0.000000 4 H 6.119711 2.129739 1.086540 0.000000 5 H 6.095547 2.131089 1.091606 1.786208 0.000000 6 H 6.095538 2.131088 1.091607 1.786206 1.758731 7 O 3.627155 1.219183 2.410381 2.559962 3.111135 8 O 3.798366 1.335802 2.367992 3.285079 2.641140 9 H 2.850620 1.910078 3.229102 4.027160 3.546947 10 C 1.499815 5.649543 7.149200 7.599367 7.579574 11 H 2.129738 6.119707 7.599362 8.170114 7.954294 12 H 2.131089 6.095549 7.579577 7.954303 7.942227 13 H 2.131088 6.095539 7.579564 7.954293 8.134610 14 O 1.219183 3.627148 5.077100 5.731783 5.425701 15 O 1.335802 3.798373 5.248707 5.494036 5.806123 16 H 1.910076 2.850627 4.276877 4.507841 4.865008 6 7 8 9 10 6 H 0.000000 7 O 3.111117 0.000000 8 O 2.641160 2.238856 0.000000 9 H 3.546961 2.322943 0.987094 0.000000 10 C 7.579562 5.077108 5.248698 4.276868 0.000000 11 H 7.954284 5.731787 5.494023 4.507828 1.086540 12 H 8.134610 5.425710 5.806115 4.864999 1.091606 13 H 7.942198 5.425698 5.806111 4.864999 1.091607 14 O 5.425689 3.473150 2.935916 1.948976 2.410381 15 O 5.806119 2.935928 3.898905 3.128829 2.367991 16 H 4.865007 1.948988 3.128830 2.515234 3.229100 11 12 13 14 15 11 H 0.000000 12 H 1.786208 0.000000 13 H 1.786206 1.758732 0.000000 14 O 2.559961 3.111136 3.111117 0.000000 15 O 3.285079 2.641141 2.641159 2.238855 0.000000 16 H 4.027157 3.546948 3.546959 2.322939 0.987095 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6814227 0.7826542 0.6937800 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 371.7023838728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.66D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001331 -0.000008 -0.000001 Rot= 1.000000 -0.000000 -0.000191 -0.000000 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.361758405 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000074879 0.000000477 0.009358819 2 6 0.000074850 0.000000127 -0.009358997 3 6 -0.000009781 0.000000102 0.000001066 4 1 -0.000000944 -0.000000000 0.000001943 5 1 -0.000000747 0.000000175 -0.000002082 6 1 -0.000000722 -0.000000196 -0.000002095 7 8 -0.000036148 -0.000000447 0.000020964 8 8 -0.000052557 -0.000000516 0.000145334 9 1 -0.000004927 0.000000809 -0.000103991 10 6 0.000009875 -0.000000020 -0.000001146 11 1 0.000000957 -0.000000017 -0.000002033 12 1 0.000000757 0.000000183 0.000002053 13 1 0.000000737 -0.000000219 0.000002132 14 8 0.000036256 -0.000000601 -0.000021182 15 8 0.000052715 -0.000000438 -0.000144596 16 1 0.000004559 0.000000582 0.000103811 ------------------------------------------------------------------- Cartesian Forces: Max 0.009358997 RMS 0.001910838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006633157 RMS 0.000973980 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 16 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.87D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 5.0454D-01 2.1601D-01 Trust test= 9.97D-01 RLast= 7.20D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00890 0.01681 0.01904 Eigenvalues --- 0.02509 0.03059 0.03562 0.03668 0.03969 Eigenvalues --- 0.06200 0.06290 0.07394 0.07433 0.07577 Eigenvalues --- 0.07582 0.11024 0.11808 0.14837 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22119 Eigenvalues --- 0.23398 0.26490 0.30229 0.33006 0.34590 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35246 Eigenvalues --- 0.39490 0.45105 0.52368 0.61528 0.85908 Eigenvalues --- 0.892671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12551436D-07 EMin= 7.43039557D-03 Quartic linear search produced a step of -0.00389. Iteration 1 RMS(Cart)= 0.00013258 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.84236 -0.00663 0.00000 0.00000 0.00000 7.84236 R2 2.83424 -0.00000 0.00000 0.00002 0.00002 2.83426 R3 2.30392 -0.00071 0.00003 0.00003 0.00005 2.30398 R4 2.52430 -0.00062 0.00001 -0.00022 -0.00021 2.52409 R5 2.83424 -0.00000 0.00000 0.00002 0.00002 2.83426 R6 2.30392 -0.00071 0.00003 0.00003 0.00005 2.30398 R7 2.52430 -0.00062 0.00001 -0.00022 -0.00021 2.52409 R8 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 3.68305 -0.00133 -0.00018 0.00017 -0.00001 3.68304 R12 1.86534 -0.00122 0.00005 0.00022 0.00027 1.86561 R13 3.68303 -0.00133 -0.00018 0.00016 -0.00001 3.68302 R14 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R15 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.86534 -0.00122 0.00005 0.00022 0.00027 1.86561 A1 2.17383 -0.00080 0.00002 -0.00019 -0.00017 2.17365 A2 1.97438 -0.00078 0.00003 0.00000 0.00003 1.97441 A3 2.13498 0.00158 -0.00005 0.00019 0.00014 2.13512 A4 2.17383 -0.00080 0.00002 -0.00019 -0.00017 2.17365 A5 1.97438 -0.00078 0.00003 0.00000 0.00003 1.97441 A6 2.13498 0.00158 -0.00005 0.00019 0.00014 2.13512 A7 1.91694 0.00000 0.00000 0.00001 0.00001 1.91696 A8 1.91356 -0.00000 -0.00000 -0.00001 -0.00001 1.91355 A9 1.91355 -0.00000 -0.00000 -0.00001 -0.00001 1.91354 A10 1.92302 0.00000 0.00000 0.00000 0.00000 1.92303 A11 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A12 1.87327 0.00000 -0.00000 0.00000 0.00000 1.87328 A13 2.21159 -0.00027 -0.00000 -0.00036 -0.00036 2.21123 A14 1.91491 -0.00075 0.00003 0.00009 0.00012 1.91503 A15 1.91694 0.00000 0.00000 0.00001 0.00001 1.91696 A16 1.91356 -0.00000 -0.00000 -0.00001 -0.00001 1.91355 A17 1.91355 -0.00000 -0.00000 -0.00001 -0.00001 1.91354 A18 1.92302 0.00000 0.00000 0.00000 0.00000 1.92303 A19 1.92302 0.00000 0.00000 0.00000 0.00000 1.92302 A20 1.87328 0.00000 -0.00000 0.00000 0.00000 1.87328 A21 2.21160 -0.00027 -0.00000 -0.00036 -0.00036 2.21124 A22 1.91491 -0.00075 0.00003 0.00010 0.00013 1.91504 A23 3.16329 -0.00056 0.00002 0.00008 0.00010 3.16339 A24 3.16329 -0.00056 0.00002 0.00007 0.00009 3.16338 A25 3.14156 0.00000 0.00000 0.00004 0.00004 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D2 2.11545 0.00000 0.00000 0.00000 0.00000 2.11545 D3 -2.11539 -0.00000 -0.00000 -0.00001 -0.00001 -2.11539 D4 -3.14157 0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D5 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D6 1.02620 -0.00000 -0.00000 -0.00000 -0.00001 1.02620 D7 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D8 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D9 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D11 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D12 2.11545 0.00000 0.00000 0.00000 0.00000 2.11545 D13 -2.11539 -0.00000 -0.00000 -0.00000 -0.00000 -2.11539 D14 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D15 -1.02615 0.00000 0.00000 0.00000 0.00000 -1.02615 D16 1.02620 -0.00000 -0.00000 -0.00001 -0.00001 1.02620 D17 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D18 0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00003 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D22 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000375 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-5.181893D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.15 -DE/DX = -0.0066 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2192 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3358 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2192 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3358 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.949 -DE/DX = -0.0013 ! ! R12 R(8,9) 0.9871 -DE/DX = -0.0012 ! ! R13 R(9,14) 1.949 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9871 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 124.551 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 113.1235 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.3254 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 124.551 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 113.1235 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.3255 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.8328 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6387 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6386 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1812 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.181 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3307 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.7149 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.7165 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.8327 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6387 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6386 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1812 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.181 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3308 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.7153 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.7163 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 181.2431 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.243 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9981 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2062 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.2028 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.9987 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.7941 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.797 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9986 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0017 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0002 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0015 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.2061 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.2028 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9986 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.794 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.7971 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9988 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0013 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0001 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.003 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00835587 RMS(Int)= 0.00376112 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00376111 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00376111 Iteration 1 RMS(Cart)= 0.00238989 RMS(Int)= 0.00107608 Iteration 2 RMS(Cart)= 0.00068375 RMS(Int)= 0.00118088 Iteration 3 RMS(Cart)= 0.00019564 RMS(Int)= 0.00124466 Iteration 4 RMS(Cart)= 0.00005598 RMS(Int)= 0.00126514 Iteration 5 RMS(Cart)= 0.00001602 RMS(Int)= 0.00127117 Iteration 6 RMS(Cart)= 0.00000458 RMS(Int)= 0.00127291 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00127341 Iteration 8 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004260 0.000006 -0.239983 2 6 0 0.004183 0.000005 3.940008 3 6 0 0.043374 -0.000008 5.439323 4 1 0 -0.968734 -0.000024 5.834555 5 1 0 0.585452 -0.879369 5.792137 6 1 0 0.585427 0.879363 5.792151 7 8 0 -1.016204 0.000025 3.266671 8 8 0 1.217025 -0.000001 3.374480 9 1 0 1.132003 0.000009 2.384896 10 6 0 -0.043439 -0.000009 -1.739298 11 1 0 0.968671 -0.000026 -2.134524 12 1 0 -0.585517 -0.879369 -2.092115 13 1 0 -0.585489 0.879363 -2.092130 14 8 0 1.016122 0.000025 0.433362 15 8 0 -1.217105 0.000001 0.325539 16 1 0 -1.132091 0.000011 1.315124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.180000 0.000000 3 C 5.679505 1.499827 0.000000 4 H 6.150628 2.129759 1.086540 0.000000 5 H 6.124339 2.131092 1.091606 1.786209 0.000000 6 H 6.124347 2.131090 1.091606 1.786207 1.758732 7 O 3.649747 1.222527 2.417255 2.568323 3.117148 8 O 3.815216 1.338211 2.375086 3.290822 2.649007 9 H 2.860259 1.921029 3.242628 4.038966 3.561083 10 C 1.499827 5.679506 7.179146 7.630165 7.608632 11 H 2.129760 6.150624 7.630159 8.201204 7.984488 12 H 2.131092 6.124341 7.608635 7.984497 7.970733 13 H 2.131090 6.124351 7.608650 7.984519 8.162470 14 O 1.222527 3.649738 5.099596 5.754349 5.447502 15 O 1.338211 3.815224 5.266839 5.514612 5.822903 16 H 1.921031 2.860269 4.288442 4.522383 4.875132 6 7 8 9 10 6 H 0.000000 7 O 3.117131 0.000000 8 O 2.649024 2.235829 0.000000 9 H 3.561094 2.322137 0.993230 0.000000 10 C 7.608645 5.099607 5.266829 4.288431 0.000000 11 H 7.984508 5.754357 5.514599 4.522370 1.086540 12 H 8.162468 5.447514 5.822894 4.875121 1.091606 13 H 7.970755 5.447522 5.822900 4.875121 1.091606 14 O 5.447508 3.486830 2.947971 1.954971 2.417255 15 O 5.822906 2.947985 3.901414 3.123981 2.375088 16 H 4.875131 1.954985 3.123987 2.504103 3.242631 11 12 13 14 15 11 H 0.000000 12 H 1.786209 0.000000 13 H 1.786207 1.758732 0.000000 14 O 2.568324 3.117148 3.117131 0.000000 15 O 3.290824 2.649009 2.649026 2.235828 0.000000 16 H 4.038969 3.561085 3.561097 2.322137 0.993230 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6960045 0.7755614 0.6884143 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 370.7879727579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.69D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000715 0.000012 0.000001 Rot= 1.000000 -0.000000 0.000102 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.361033624 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001624170 0.000000533 0.016836892 2 6 -0.001624216 0.000000754 -0.016836102 3 6 0.000141123 -0.000000045 -0.000725721 4 1 -0.000023760 -0.000000016 -0.000102214 5 1 -0.000008314 -0.000015173 -0.000070700 6 1 -0.000008293 0.000015142 -0.000070774 7 8 0.002316548 -0.000000500 0.004322590 8 8 -0.000296370 -0.000000277 -0.001664069 9 1 -0.000533831 0.000000124 0.005303302 10 6 -0.000141363 0.000000038 0.000725915 11 1 0.000023740 -0.000000007 0.000102372 12 1 0.000008294 -0.000015191 0.000070716 13 1 0.000008272 0.000015169 0.000070737 14 8 -0.002316261 -0.000000444 -0.004323019 15 8 0.000295948 -0.000000253 0.001663617 16 1 0.000534312 0.000000147 -0.005303542 ------------------------------------------------------------------- Cartesian Forces: Max 0.016836892 RMS 0.003774884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011589824 RMS 0.001905792 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00882 0.01667 0.01901 Eigenvalues --- 0.02506 0.03048 0.03561 0.03667 0.03968 Eigenvalues --- 0.06198 0.06276 0.07394 0.07433 0.07577 Eigenvalues --- 0.07582 0.11023 0.11808 0.14837 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22120 Eigenvalues --- 0.23388 0.26486 0.30229 0.33005 0.34590 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35246 Eigenvalues --- 0.39493 0.45100 0.52343 0.61547 0.85858 Eigenvalues --- 0.892771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.76902838D-04 EMin= 7.43039000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00780696 RMS(Int)= 0.00002171 Iteration 2 RMS(Cart)= 0.00002850 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.01159 0.00000 0.00000 -0.00000 7.89905 R2 2.83426 -0.00097 0.00000 -0.00008 -0.00008 2.83419 R3 2.31024 -0.00384 0.00000 -0.00732 -0.00732 2.30292 R4 2.52885 -0.00192 0.00000 -0.00251 -0.00250 2.52635 R5 2.83426 -0.00097 0.00000 -0.00007 -0.00007 2.83419 R6 2.31024 -0.00384 0.00000 -0.00732 -0.00732 2.30292 R7 2.52885 -0.00192 0.00000 -0.00250 -0.00250 2.52635 R8 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05326 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 3.69439 0.00087 0.00000 0.04550 0.04551 3.73990 R12 1.87693 -0.00437 0.00000 -0.01347 -0.01346 1.86347 R13 3.69436 0.00087 0.00000 0.04553 0.04554 3.73990 R14 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05326 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.87693 -0.00437 0.00000 -0.01347 -0.01346 1.86348 A1 2.18022 -0.00102 0.00000 -0.00462 -0.00462 2.17560 A2 1.98098 -0.00130 0.00000 -0.00734 -0.00733 1.97365 A3 2.12199 0.00232 0.00000 0.01196 0.01195 2.13393 A4 2.18022 -0.00102 0.00000 -0.00462 -0.00462 2.17560 A5 1.98098 -0.00130 0.00000 -0.00734 -0.00733 1.97365 A6 2.12199 0.00232 0.00000 0.01196 0.01195 2.13394 A7 1.91696 -0.00013 0.00000 -0.00024 -0.00024 1.91672 A8 1.91355 -0.00006 0.00000 0.00011 0.00011 1.91366 A9 1.91354 -0.00006 0.00000 0.00011 0.00011 1.91366 A10 1.92303 0.00009 0.00000 -0.00002 -0.00002 1.92301 A11 1.92302 0.00009 0.00000 -0.00002 -0.00002 1.92301 A12 1.87328 0.00008 0.00000 0.00006 0.00006 1.87333 A13 2.21340 -0.00035 0.00000 0.00060 0.00060 2.21400 A14 1.92140 -0.00183 0.00000 -0.00789 -0.00789 1.91352 A15 1.91696 -0.00013 0.00000 -0.00024 -0.00024 1.91672 A16 1.91355 -0.00006 0.00000 0.00011 0.00011 1.91366 A17 1.91354 -0.00006 0.00000 0.00011 0.00011 1.91366 A18 1.92303 0.00009 0.00000 -0.00002 -0.00002 1.92301 A19 1.92302 0.00009 0.00000 -0.00002 -0.00002 1.92301 A20 1.87328 0.00008 0.00000 0.00006 0.00006 1.87333 A21 2.21341 -0.00035 0.00000 0.00059 0.00060 2.21400 A22 1.92140 -0.00184 0.00000 -0.00790 -0.00789 1.91351 A23 3.16799 -0.00014 0.00000 -0.00467 -0.00466 3.16332 A24 3.16798 -0.00014 0.00000 -0.00465 -0.00465 3.16333 A25 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D2 2.11545 -0.00001 0.00000 -0.00010 -0.00010 2.11535 D3 -2.11539 0.00001 0.00000 0.00010 0.00010 -2.11529 D4 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 -1.02615 -0.00001 0.00000 -0.00011 -0.00011 -1.02626 D6 1.02620 0.00001 0.00000 0.00009 0.00009 1.02628 D7 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00004 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11545 -0.00001 0.00000 -0.00011 -0.00011 2.11534 D13 -2.11539 0.00001 0.00000 0.00009 0.00009 -2.11531 D14 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D15 -1.02615 -0.00001 0.00000 -0.00010 -0.00010 -1.02624 D16 1.02620 0.00001 0.00000 0.00010 0.00010 1.02630 D17 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D22 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00006 Item Value Threshold Converged? Maximum Force 0.003190 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.033429 0.001800 NO RMS Displacement 0.007819 0.001200 NO Predicted change in Energy=-1.893183D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006543 -0.000008 -0.239977 2 6 0 0.006469 0.000007 3.940002 3 6 0 0.044204 0.000008 5.439314 4 1 0 -0.968378 0.000009 5.833322 5 1 0 0.585822 -0.879374 5.792780 6 1 0 0.585820 0.879393 5.792775 7 8 0 -1.013127 0.000020 3.272511 8 8 0 1.222760 -0.000024 3.385109 9 1 0 1.138756 -0.000033 2.402586 10 6 0 -0.044277 0.000007 -1.739290 11 1 0 0.968305 0.000013 -2.133297 12 1 0 -0.585894 -0.879373 -2.092762 13 1 0 -0.585894 0.879394 -2.092746 14 8 0 1.013053 0.000013 0.427514 15 8 0 -1.222833 -0.000025 0.314914 16 1 0 -1.138827 -0.000026 1.297438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.179999 0.000000 3 C 5.679518 1.499787 0.000000 4 H 6.148992 2.129552 1.086538 0.000000 5 H 6.125222 2.131138 1.091605 1.786196 0.000000 6 H 6.125222 2.131135 1.091605 1.786195 1.758767 7 O 3.653873 1.218655 2.411013 2.561202 3.111548 8 O 3.827850 1.336887 2.368280 3.285549 2.641179 9 H 2.880078 1.909377 3.227966 4.026160 3.545757 10 C 1.499787 5.679518 7.179149 7.628789 7.609364 11 H 2.129551 6.148991 7.628788 8.198644 7.983878 12 H 2.131136 6.125230 7.609370 7.983885 7.972120 13 H 2.131137 6.125215 7.609354 7.983869 8.163804 14 O 1.218655 3.653872 5.104587 5.757502 5.453616 15 O 1.336887 3.827851 5.278717 5.524271 5.835367 16 H 1.909375 2.880077 4.307516 4.539085 4.894463 6 7 8 9 10 6 H 0.000000 7 O 3.111537 0.000000 8 O 2.641197 2.238720 0.000000 9 H 3.545774 2.321070 0.986108 0.000000 10 C 7.609359 5.104588 5.278717 4.307517 0.000000 11 H 7.983873 5.757502 5.524270 4.539084 1.086538 12 H 8.163815 5.453624 5.835371 4.894467 1.091604 13 H 7.972098 5.453605 5.835366 4.894467 1.091605 14 O 5.453610 3.492766 2.965021 1.979068 2.411013 15 O 5.835372 2.965022 3.925178 3.152059 2.368280 16 H 4.894470 1.979069 3.152057 2.531548 3.227965 11 12 13 14 15 11 H 0.000000 12 H 1.786196 0.000000 13 H 1.786194 1.758767 0.000000 14 O 2.561202 3.111550 3.111535 0.000000 15 O 3.285548 2.641183 2.641192 2.238720 0.000000 16 H 4.026158 3.545764 3.545767 2.321068 0.986109 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6820034 0.7735775 0.6866470 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 370.7639003672 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.70D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001363 -0.000014 -0.000001 Rot= 1.000000 0.000000 -0.000195 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.361222547 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067038 0.000002519 0.009619109 2 6 0.000067051 -0.000002033 -0.009619222 3 6 -0.000009307 0.000000731 0.000001172 4 1 -0.000000871 0.000000063 0.000001795 5 1 -0.000000695 0.000000202 -0.000002175 6 1 -0.000000652 -0.000000133 -0.000001746 7 8 -0.000035113 0.000000301 0.000020272 8 8 -0.000051018 0.000000083 0.000133749 9 1 -0.000003981 0.000000817 -0.000093749 10 6 0.000009370 -0.000000628 -0.000001224 11 1 0.000000882 -0.000000077 -0.000001869 12 1 0.000000681 0.000000124 0.000001713 13 1 0.000000686 -0.000000237 0.000002212 14 8 0.000035224 -0.000001272 -0.000020324 15 8 0.000051110 -0.000000982 -0.000133021 16 1 0.000003672 0.000000522 0.000093308 ------------------------------------------------------------------- Cartesian Forces: Max 0.009619222 RMS 0.001963880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006824308 RMS 0.001001865 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 17 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.89D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 5.0454D-01 2.1698D-01 Trust test= 9.98D-01 RLast= 7.23D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00880 0.01681 0.01900 Eigenvalues --- 0.02517 0.03057 0.03562 0.03670 0.03969 Eigenvalues --- 0.06199 0.06305 0.07395 0.07435 0.07576 Eigenvalues --- 0.07581 0.11049 0.11808 0.14839 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22141 Eigenvalues --- 0.23409 0.26496 0.30248 0.33007 0.34592 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35247 Eigenvalues --- 0.39671 0.45103 0.52364 0.61551 0.85886 Eigenvalues --- 0.892851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.92674854D-08 EMin= 7.43038682D-03 Quartic linear search produced a step of -0.00296. Iteration 1 RMS(Cart)= 0.00012336 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.89905 -0.00682 0.00000 0.00000 0.00000 7.89905 R2 2.83419 -0.00000 0.00000 0.00002 0.00002 2.83421 R3 2.30292 -0.00074 0.00002 0.00003 0.00005 2.30297 R4 2.52635 -0.00063 0.00001 -0.00020 -0.00020 2.52615 R5 2.83419 -0.00000 0.00000 0.00002 0.00002 2.83421 R6 2.30292 -0.00074 0.00002 0.00003 0.00005 2.30297 R7 2.52635 -0.00063 0.00001 -0.00021 -0.00020 2.52615 R8 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R11 3.73990 -0.00137 -0.00013 0.00016 0.00003 3.73992 R12 1.86347 -0.00127 0.00004 0.00020 0.00024 1.86372 R13 3.73990 -0.00137 -0.00013 0.00016 0.00002 3.73992 R14 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.86348 -0.00127 0.00004 0.00020 0.00024 1.86372 A1 2.17560 -0.00082 0.00001 -0.00018 -0.00017 2.17544 A2 1.97365 -0.00080 0.00002 0.00000 0.00003 1.97367 A3 2.13393 0.00162 -0.00004 0.00018 0.00014 2.13408 A4 2.17560 -0.00082 0.00001 -0.00018 -0.00017 2.17544 A5 1.97365 -0.00080 0.00002 0.00000 0.00002 1.97367 A6 2.13394 0.00162 -0.00004 0.00018 0.00014 2.13408 A7 1.91672 0.00000 0.00000 0.00001 0.00001 1.91673 A8 1.91366 -0.00000 -0.00000 -0.00001 -0.00001 1.91365 A9 1.91366 -0.00000 -0.00000 -0.00001 -0.00001 1.91365 A10 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A11 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A12 1.87333 0.00000 -0.00000 0.00000 0.00000 1.87334 A13 2.21400 -0.00027 -0.00000 -0.00034 -0.00034 2.21366 A14 1.91352 -0.00077 0.00002 0.00009 0.00011 1.91363 A15 1.91672 0.00000 0.00000 0.00001 0.00001 1.91673 A16 1.91366 -0.00000 -0.00000 -0.00001 -0.00001 1.91365 A17 1.91366 -0.00000 -0.00000 -0.00001 -0.00001 1.91365 A18 1.92301 -0.00000 0.00000 0.00000 0.00000 1.92301 A19 1.92301 0.00000 0.00000 0.00000 0.00000 1.92301 A20 1.87333 0.00000 -0.00000 0.00000 0.00000 1.87334 A21 2.21400 -0.00027 -0.00000 -0.00034 -0.00034 2.21366 A22 1.91351 -0.00077 0.00002 0.00010 0.00012 1.91364 A23 3.16332 -0.00057 0.00001 0.00007 0.00009 3.16341 A24 3.16333 -0.00057 0.00001 0.00006 0.00008 3.16340 A25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D2 2.11535 0.00000 0.00000 -0.00001 -0.00001 2.11534 D3 -2.11529 -0.00000 -0.00000 -0.00002 -0.00002 -2.11531 D4 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D5 -1.02626 0.00000 0.00000 0.00002 0.00002 -1.02624 D6 1.02628 -0.00000 -0.00000 0.00001 0.00001 1.02629 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D9 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D12 2.11534 0.00000 0.00000 0.00002 0.00002 2.11535 D13 -2.11531 -0.00000 -0.00000 0.00001 0.00001 -2.11530 D14 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 D15 -1.02624 0.00000 0.00000 -0.00002 -0.00001 -1.02626 D16 1.02630 -0.00000 -0.00000 -0.00002 -0.00002 1.02628 D17 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 D18 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D19 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D20 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00004 -0.00000 0.00000 0.00000 0.00000 -0.00004 D22 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-4.359574D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.18 -DE/DX = -0.0068 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2187 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3369 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2187 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3369 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 1.9791 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9861 -DE/DX = -0.0013 ! ! R13 R(9,14) 1.9791 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9861 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 124.653 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 113.0816 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.2655 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 124.653 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 113.0816 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.2655 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.8199 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6446 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6444 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1803 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1802 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3341 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.8528 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.6365 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.8199 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6445 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6445 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1803 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1802 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3341 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.8529 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.6363 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.2452 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.2454 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9981 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0015 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.2005 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1974 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.9995 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8004 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8016 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.999 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0021 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0005 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0004 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1998 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1982 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9986 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.7995 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8025 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9984 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0009 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0006 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0026 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00836318 RMS(Int)= 0.00375992 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00375992 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00375992 Iteration 1 RMS(Cart)= 0.00239042 RMS(Int)= 0.00107506 Iteration 2 RMS(Cart)= 0.00068347 RMS(Int)= 0.00117972 Iteration 3 RMS(Cart)= 0.00019544 RMS(Int)= 0.00124339 Iteration 4 RMS(Cart)= 0.00005589 RMS(Int)= 0.00126381 Iteration 5 RMS(Cart)= 0.00001598 RMS(Int)= 0.00126982 Iteration 6 RMS(Cart)= 0.00000457 RMS(Int)= 0.00127155 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00127205 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00127219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005044 0.000014 -0.254982 2 6 0 0.004970 -0.000003 3.955006 3 6 0 0.044545 -0.000008 5.454283 4 1 0 -0.967548 -0.000015 5.849546 5 1 0 0.586605 -0.879390 5.807069 6 1 0 0.586594 0.879378 5.807077 7 8 0 -1.013952 0.000021 3.280403 8 8 0 1.219069 -0.000002 3.389610 9 1 0 1.133248 0.000009 2.401107 10 6 0 -0.044614 -0.000009 -1.754259 11 1 0 0.967479 -0.000022 -2.149520 12 1 0 -0.586676 -0.879392 -2.107039 13 1 0 -0.586661 0.879375 -2.107062 14 8 0 1.013876 0.000029 0.419624 15 8 0 -1.219144 0.000004 0.310413 16 1 0 -1.133328 0.000010 1.298917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.210000 0.000000 3 C 5.709480 1.499799 0.000000 4 H 6.179941 2.129571 1.086538 0.000000 5 H 6.154011 2.131140 1.091604 1.786196 0.000000 6 H 6.154012 2.131141 1.091604 1.786195 1.758768 7 O 3.676526 1.222003 2.417885 2.569562 3.117561 8 O 3.844672 1.339295 2.375370 3.291289 2.649045 9 H 2.889726 1.920316 3.241475 4.037955 3.559879 10 C 1.499800 5.709481 7.209094 7.659612 7.638418 11 H 2.129572 6.179940 7.659611 8.229787 8.014092 12 H 2.131142 6.154003 7.638412 8.014088 8.000605 13 H 2.131139 6.154023 7.638434 8.014113 8.191659 14 O 1.222003 3.676522 5.127124 5.780146 5.475445 15 O 1.339295 3.844673 5.296820 5.544843 5.852118 16 H 1.920319 2.889728 4.319079 4.553647 4.904584 6 7 8 9 10 6 H 0.000000 7 O 3.117546 0.000000 8 O 2.649053 2.235690 0.000000 9 H 3.559881 2.320265 0.992222 0.000000 10 C 7.638426 5.127128 5.296819 4.319077 0.000000 11 H 8.014103 5.780150 5.544841 4.553645 1.086538 12 H 8.191645 5.475442 5.852110 4.904575 1.091604 13 H 8.000632 5.475456 5.852125 4.904585 1.091604 14 O 5.475443 3.506586 2.977066 1.985075 2.417886 15 O 5.852119 2.977069 3.927638 3.147181 2.375372 16 H 4.904581 1.985078 3.147184 2.520354 3.241479 11 12 13 14 15 11 H 0.000000 12 H 1.786196 0.000000 13 H 1.786195 1.758767 0.000000 14 O 2.569563 3.117559 3.117549 0.000000 15 O 3.291291 2.649043 2.649060 2.235689 0.000000 16 H 4.037959 3.559875 3.559891 2.320267 0.992222 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6965964 0.7666079 0.6813595 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8567371499 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.73D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000730 0.000017 0.000001 Rot= 1.000000 -0.000001 0.000104 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.360483256 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001651033 -0.000001764 0.017097178 2 6 -0.001651071 0.000003141 -0.017096369 3 6 0.000142403 -0.000000746 -0.000724606 4 1 -0.000023757 -0.000000085 -0.000102117 5 1 -0.000008183 -0.000015221 -0.000070313 6 1 -0.000008190 0.000015102 -0.000070863 7 8 0.002328749 -0.000001311 0.004357750 8 8 -0.000279810 -0.000000923 -0.001686902 9 1 -0.000531898 0.000000073 0.005351209 10 6 -0.000142663 0.000000696 0.000724814 11 1 0.000023738 0.000000061 0.000102284 12 1 0.000008186 -0.000015149 0.000070794 13 1 0.000008145 0.000015220 0.000070360 14 8 -0.002328456 0.000000348 -0.004357985 15 8 0.000279375 0.000000342 0.001686456 16 1 0.000532400 0.000000216 -0.005351690 ------------------------------------------------------------------- Cartesian Forces: Max 0.017097178 RMS 0.003828894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011772866 RMS 0.001931976 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00872 0.01666 0.01898 Eigenvalues --- 0.02514 0.03046 0.03561 0.03669 0.03968 Eigenvalues --- 0.06197 0.06291 0.07395 0.07435 0.07576 Eigenvalues --- 0.07581 0.11048 0.11809 0.14839 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22142 Eigenvalues --- 0.23399 0.26491 0.30248 0.33006 0.34592 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35246 Eigenvalues --- 0.39674 0.45098 0.52338 0.61570 0.85835 Eigenvalues --- 0.892951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80405004D-04 EMin= 7.43038025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00787738 RMS(Int)= 0.00002199 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.95575 -0.01177 0.00000 0.00000 -0.00000 7.95575 R2 2.83421 -0.00097 0.00000 -0.00005 -0.00005 2.83416 R3 2.30925 -0.00387 0.00000 -0.00730 -0.00730 2.30196 R4 2.53090 -0.00192 0.00000 -0.00263 -0.00263 2.52827 R5 2.83421 -0.00096 0.00000 -0.00005 -0.00005 2.83416 R6 2.30925 -0.00387 0.00000 -0.00730 -0.00730 2.30196 R7 2.53090 -0.00192 0.00000 -0.00263 -0.00263 2.52827 R8 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 3.75125 0.00086 0.00000 0.04572 0.04573 3.79699 R12 1.87503 -0.00442 0.00000 -0.01329 -0.01328 1.86175 R13 3.75125 0.00086 0.00000 0.04575 0.04576 3.79701 R14 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.87503 -0.00442 0.00000 -0.01329 -0.01328 1.86175 A1 2.18200 -0.00104 0.00000 -0.00477 -0.00477 2.17724 A2 1.98023 -0.00133 0.00000 -0.00734 -0.00733 1.97290 A3 2.12095 0.00237 0.00000 0.01211 0.01210 2.13304 A4 2.18200 -0.00104 0.00000 -0.00477 -0.00477 2.17724 A5 1.98023 -0.00132 0.00000 -0.00733 -0.00733 1.97290 A6 2.12095 0.00236 0.00000 0.01211 0.01209 2.13304 A7 1.91673 -0.00013 0.00000 -0.00022 -0.00022 1.91651 A8 1.91365 -0.00006 0.00000 0.00011 0.00011 1.91376 A9 1.91365 -0.00006 0.00000 0.00011 0.00011 1.91376 A10 1.92301 0.00008 0.00000 -0.00002 -0.00002 1.92299 A11 1.92301 0.00009 0.00000 -0.00002 -0.00002 1.92299 A12 1.87334 0.00008 0.00000 0.00005 0.00005 1.87339 A13 2.21579 -0.00035 0.00000 0.00059 0.00059 2.21637 A14 1.92002 -0.00187 0.00000 -0.00789 -0.00788 1.91214 A15 1.91673 -0.00013 0.00000 -0.00022 -0.00022 1.91651 A16 1.91365 -0.00006 0.00000 0.00011 0.00011 1.91376 A17 1.91365 -0.00006 0.00000 0.00011 0.00011 1.91376 A18 1.92301 0.00009 0.00000 -0.00002 -0.00002 1.92299 A19 1.92301 0.00008 0.00000 -0.00002 -0.00002 1.92299 A20 1.87334 0.00008 0.00000 0.00005 0.00005 1.87339 A21 2.21579 -0.00035 0.00000 0.00058 0.00058 2.21637 A22 1.92002 -0.00187 0.00000 -0.00789 -0.00789 1.91214 A23 3.16802 -0.00015 0.00000 -0.00481 -0.00481 3.16322 A24 3.16802 -0.00015 0.00000 -0.00479 -0.00479 3.16323 A25 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.11534 -0.00001 0.00000 -0.00010 -0.00010 2.11524 D3 -2.11531 0.00001 0.00000 0.00009 0.00009 -2.11522 D4 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D5 -1.02624 -0.00001 0.00000 -0.00011 -0.00011 -1.02635 D6 1.02629 0.00001 0.00000 0.00008 0.00008 1.02637 D7 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D9 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D11 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11535 -0.00001 0.00000 -0.00011 -0.00011 2.11524 D13 -2.11530 0.00001 0.00000 0.00008 0.00008 -2.11522 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D15 -1.02626 -0.00001 0.00000 -0.00009 -0.00009 -1.02635 D16 1.02628 0.00001 0.00000 0.00010 0.00010 1.02637 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D21 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D22 -0.00003 -0.00000 0.00000 -0.00002 -0.00002 -0.00005 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.033508 0.001800 NO RMS Displacement 0.007889 0.001200 NO Predicted change in Energy=-1.910824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007445 -0.000000 -0.254975 2 6 0 0.007375 -0.000001 3.954998 3 6 0 0.045360 0.000008 5.454293 4 1 0 -0.967236 0.000018 5.848258 5 1 0 0.586934 -0.879392 5.807775 6 1 0 0.586946 0.879407 5.807763 7 8 0 -1.010814 0.000014 3.286296 8 8 0 1.224908 -0.000025 3.400383 9 1 0 1.140193 -0.000032 2.418838 10 6 0 -0.045437 0.000008 -1.754269 11 1 0 0.967158 0.000017 -2.148238 12 1 0 -0.587013 -0.879393 -2.107748 13 1 0 -0.587024 0.879406 -2.107738 14 8 0 1.010746 0.000015 0.413723 15 8 0 -1.224976 -0.000022 0.299646 16 1 0 -1.140255 -0.000026 1.281191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.209999 0.000000 3 C 5.709512 1.499775 0.000000 4 H 6.178240 2.129389 1.086536 0.000000 5 H 6.154962 2.131197 1.091603 1.786182 0.000000 6 H 6.154953 2.131196 1.091603 1.786182 1.758799 7 O 3.680672 1.218142 2.411579 2.562333 3.111914 8 O 3.857504 1.337903 2.368518 3.285968 2.641181 9 H 2.909700 1.908681 3.226862 4.025193 3.544610 10 C 1.499775 5.709512 7.209134 7.658207 7.639225 11 H 2.129389 6.178242 7.658210 8.227140 8.013494 12 H 2.131197 6.154959 7.639221 8.013487 8.002104 13 H 2.131196 6.154953 7.639212 8.013474 8.193101 14 O 1.218142 3.680677 5.132184 5.783302 5.481676 15 O 1.337903 3.857498 5.308873 5.554595 5.864793 16 H 1.908681 2.909691 4.338256 4.570343 4.924067 6 7 8 9 10 6 H 0.000000 7 O 3.111907 0.000000 8 O 2.641188 2.238631 0.000000 9 H 3.544617 2.319334 0.985194 0.000000 10 C 7.639213 5.132177 5.308881 4.338265 0.000000 11 H 8.013479 5.783298 5.554605 4.570353 1.086536 12 H 8.193099 5.481667 5.864798 4.924074 1.091603 13 H 8.002085 5.481654 5.864802 4.924082 1.091603 14 O 5.481661 3.512603 2.994328 2.009289 2.411579 15 O 5.864794 2.994319 3.951772 3.175689 2.368518 16 H 4.924071 2.009279 3.175684 2.548467 3.226863 11 12 13 14 15 11 H 0.000000 12 H 1.786182 0.000000 13 H 1.786182 1.758799 0.000000 14 O 2.562332 3.111914 3.111907 0.000000 15 O 3.285968 2.641181 2.641188 2.238630 0.000000 16 H 4.025192 3.544612 3.544617 2.319333 0.985195 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6823474 0.7646206 0.6795860 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 369.8358697012 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.73D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001395 -0.000014 -0.000001 Rot= 1.000000 0.000000 -0.000200 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.360674048 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058955 0.000000265 0.009807699 2 6 0.000058975 0.000000294 -0.009807727 3 6 -0.000008826 0.000000026 0.000001293 4 1 -0.000000796 -0.000000004 0.000001634 5 1 -0.000000616 0.000000145 -0.000001836 6 1 -0.000000601 -0.000000158 -0.000001870 7 8 -0.000034014 -0.000000454 0.000020030 8 8 -0.000049446 -0.000000525 0.000122931 9 1 -0.000003055 0.000000727 -0.000083760 10 6 0.000008856 0.000000018 -0.000001322 11 1 0.000000805 -0.000000011 -0.000001689 12 1 0.000000622 0.000000151 0.000001827 13 1 0.000000609 -0.000000172 0.000001881 14 8 0.000034137 -0.000000473 -0.000019956 15 8 0.000049486 -0.000000362 -0.000122245 16 1 0.000002818 0.000000533 0.000083110 ------------------------------------------------------------------- Cartesian Forces: Max 0.009807727 RMS 0.002002299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006964053 RMS 0.001022204 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 18 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.91D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 5.0454D-01 2.1789D-01 Trust test= 9.98D-01 RLast= 7.26D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00870 0.01680 0.01896 Eigenvalues --- 0.02525 0.03055 0.03562 0.03671 0.03969 Eigenvalues --- 0.06197 0.06320 0.07396 0.07436 0.07575 Eigenvalues --- 0.07580 0.11073 0.11809 0.14841 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16727 0.22161 Eigenvalues --- 0.23419 0.26502 0.30265 0.33008 0.34593 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35247 Eigenvalues --- 0.39840 0.45101 0.52362 0.61573 0.85872 Eigenvalues --- 0.893041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.75740928D-08 EMin= 7.43037685D-03 Quartic linear search produced a step of -0.00204. Iteration 1 RMS(Cart)= 0.00011331 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 7.95575 -0.00696 0.00000 0.00000 0.00000 7.95575 R2 2.83416 -0.00000 0.00000 0.00002 0.00002 2.83419 R3 2.30196 -0.00075 0.00001 0.00003 0.00004 2.30200 R4 2.52827 -0.00063 0.00001 -0.00019 -0.00019 2.52808 R5 2.83416 -0.00000 0.00000 0.00002 0.00002 2.83419 R6 2.30196 -0.00075 0.00001 0.00003 0.00004 2.30200 R7 2.52827 -0.00064 0.00001 -0.00019 -0.00019 2.52808 R8 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R11 3.79699 -0.00139 -0.00009 0.00016 0.00006 3.79705 R12 1.86175 -0.00130 0.00003 0.00019 0.00021 1.86196 R13 3.79701 -0.00139 -0.00009 0.00015 0.00006 3.79706 R14 2.05326 0.00000 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.86175 -0.00130 0.00003 0.00019 0.00021 1.86196 A1 2.17724 -0.00084 0.00001 -0.00017 -0.00016 2.17708 A2 1.97290 -0.00081 0.00001 0.00000 0.00002 1.97292 A3 2.13304 0.00165 -0.00002 0.00017 0.00014 2.13319 A4 2.17724 -0.00084 0.00001 -0.00017 -0.00016 2.17708 A5 1.97290 -0.00081 0.00001 0.00000 0.00002 1.97292 A6 2.13304 0.00165 -0.00002 0.00017 0.00014 2.13319 A7 1.91651 0.00000 0.00000 0.00001 0.00001 1.91652 A8 1.91376 -0.00000 -0.00000 -0.00001 -0.00001 1.91375 A9 1.91376 -0.00000 -0.00000 -0.00001 -0.00001 1.91375 A10 1.92299 0.00000 0.00000 0.00000 0.00000 1.92299 A11 1.92299 0.00000 0.00000 0.00000 0.00000 1.92299 A12 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A13 2.21637 -0.00027 -0.00000 -0.00032 -0.00032 2.21606 A14 1.91214 -0.00079 0.00002 0.00009 0.00011 1.91225 A15 1.91651 0.00000 0.00000 0.00001 0.00001 1.91652 A16 1.91376 -0.00000 -0.00000 -0.00001 -0.00001 1.91375 A17 1.91376 -0.00000 -0.00000 -0.00001 -0.00001 1.91375 A18 1.92299 0.00000 0.00000 0.00000 0.00000 1.92299 A19 1.92299 0.00000 0.00000 0.00000 0.00000 1.92299 A20 1.87339 0.00000 -0.00000 0.00000 0.00000 1.87339 A21 2.21637 -0.00027 -0.00000 -0.00032 -0.00032 2.21605 A22 1.91214 -0.00079 0.00002 0.00010 0.00011 1.91225 A23 3.16322 -0.00059 0.00001 0.00006 0.00007 3.16329 A24 3.16323 -0.00059 0.00001 0.00005 0.00006 3.16329 A25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D2 2.11524 0.00000 0.00000 0.00000 0.00000 2.11525 D3 -2.11522 -0.00000 -0.00000 -0.00000 -0.00000 -2.11522 D4 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D5 -1.02635 0.00000 0.00000 0.00000 0.00000 -1.02635 D6 1.02637 -0.00000 -0.00000 -0.00001 -0.00001 1.02637 D7 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D8 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D9 -3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D12 2.11524 0.00000 0.00000 0.00000 0.00000 2.11525 D13 -2.11522 -0.00000 -0.00000 -0.00000 -0.00000 -2.11522 D14 -3.14158 0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D15 -1.02635 0.00000 0.00000 0.00000 0.00000 -1.02635 D16 1.02637 -0.00000 -0.00000 -0.00000 -0.00000 1.02637 D17 -3.14157 0.00000 -0.00000 0.00000 0.00000 -3.14157 D18 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 D21 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D22 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-3.652305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.21 -DE/DX = -0.007 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2181 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3379 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2181 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3379 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.0093 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9852 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.0093 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9852 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 124.7465 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 113.0391 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.2144 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 124.7465 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 113.0391 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.2144 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.8079 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6502 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6501 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1793 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1793 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3372 -DE/DX = 0.0 ! ! A13 A(2,7,16) 126.9888 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.5575 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.8079 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6502 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6501 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1793 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1793 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3372 -DE/DX = 0.0 ! ! A21 A(1,14,9) 126.9887 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.5575 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.2391 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.2395 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9981 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1945 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1931 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -179.9995 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8057 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8068 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9986 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0015 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1945 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1931 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9995 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8056 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8068 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.999 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0012 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0027 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837078 RMS(Int)= 0.00375869 Iteration 2 RMS(Cart)= 0.00001073 RMS(Int)= 0.00375869 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00375869 Iteration 1 RMS(Cart)= 0.00239099 RMS(Int)= 0.00107401 Iteration 2 RMS(Cart)= 0.00068318 RMS(Int)= 0.00117854 Iteration 3 RMS(Cart)= 0.00019523 RMS(Int)= 0.00124207 Iteration 4 RMS(Cart)= 0.00005579 RMS(Int)= 0.00126244 Iteration 5 RMS(Cart)= 0.00001594 RMS(Int)= 0.00126843 Iteration 6 RMS(Cart)= 0.00000456 RMS(Int)= 0.00127015 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00127064 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00127079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005919 0.000006 -0.269980 2 6 0 0.005848 0.000006 3.970003 3 6 0 0.045714 -0.000007 5.469262 4 1 0 -0.966383 -0.000010 5.864508 5 1 0 0.587742 -0.879410 5.822043 6 1 0 0.587741 0.879390 5.822057 7 8 0 -1.011679 0.000023 3.294218 8 8 0 1.221180 -0.000000 3.404856 9 1 0 1.134642 0.000007 2.417354 10 6 0 -0.045789 -0.000008 -1.769238 11 1 0 0.966307 -0.000012 -2.164488 12 1 0 -0.587817 -0.879410 -2.122018 13 1 0 -0.587815 0.879389 -2.122033 14 8 0 1.011609 0.000022 0.405804 15 8 0 -1.221250 0.000003 0.295172 16 1 0 -1.134713 0.000010 1.282675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.240000 0.000000 3 C 5.739474 1.499788 0.000000 4 H 6.209222 2.129408 1.086536 0.000000 5 H 6.183732 2.131202 1.091603 1.786183 0.000000 6 H 6.183742 2.131201 1.091603 1.786182 1.758799 7 O 3.703385 1.221493 2.418449 2.570689 3.117923 8 O 3.874299 1.340308 2.375603 3.291705 2.649037 9 H 2.919357 1.919609 3.240355 4.036976 3.558705 10 C 1.499788 5.739474 7.239078 7.689056 7.668263 11 H 2.129410 6.209224 7.689059 8.258333 8.043714 12 H 2.131202 6.183731 7.668261 8.043709 8.030569 13 H 2.131202 6.183742 7.668276 8.043724 8.220928 14 O 1.221493 3.703387 5.154761 5.806023 5.503518 15 O 1.340308 3.874294 5.326950 5.575165 5.881506 16 H 1.919613 2.919352 4.349818 4.584924 4.934176 6 7 8 9 10 6 H 0.000000 7 O 3.117916 0.000000 8 O 2.649044 2.235598 0.000000 9 H 3.558710 2.318531 0.991286 0.000000 10 C 7.668277 5.154758 5.326956 4.349825 0.000000 11 H 8.043728 5.806023 5.575173 4.584934 1.086536 12 H 8.220927 5.503514 5.881511 4.934181 1.091603 13 H 8.030598 5.503519 5.881522 4.934188 1.091603 14 O 5.503522 3.526561 3.006366 2.015310 2.418449 15 O 5.881516 3.006359 3.954187 3.170786 2.375605 16 H 4.934182 2.015302 3.170786 2.537217 3.240360 11 12 13 14 15 11 H 0.000000 12 H 1.786183 0.000000 13 H 1.786182 1.758799 0.000000 14 O 2.570691 3.117923 3.117916 0.000000 15 O 3.291707 2.649039 2.649045 2.235597 0.000000 16 H 4.036981 3.558708 3.558714 2.318534 0.991287 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6969463 0.7577716 0.6743753 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.9358118082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.77D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000744 0.000011 0.000001 Rot= 1.000000 0.000000 0.000106 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.359924328 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001677139 0.000000728 0.017285251 2 6 -0.001677185 0.000000485 -0.017284431 3 6 0.000143591 0.000000006 -0.000723648 4 1 -0.000023741 -0.000000007 -0.000102031 5 1 -0.000008078 -0.000015170 -0.000070460 6 1 -0.000008066 0.000015156 -0.000070487 7 8 0.002340701 -0.000000376 0.004390196 8 8 -0.000264413 -0.000000224 -0.001708732 9 1 -0.000530432 0.000000140 0.005395261 10 6 -0.000143866 -0.000000051 0.000723864 11 1 0.000023721 -0.000000012 0.000102204 12 1 0.000008058 -0.000015193 0.000070428 13 1 0.000008044 0.000015177 0.000070496 14 8 -0.002340399 -0.000000483 -0.004390270 15 8 0.000263982 -0.000000331 0.001708292 16 1 0.000530944 0.000000156 -0.005395934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017285251 RMS 0.003869107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011904953 RMS 0.001951336 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00862 0.01665 0.01894 Eigenvalues --- 0.02522 0.03044 0.03561 0.03669 0.03968 Eigenvalues --- 0.06195 0.06306 0.07396 0.07436 0.07575 Eigenvalues --- 0.07580 0.11072 0.11809 0.14841 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22162 Eigenvalues --- 0.23409 0.26497 0.30265 0.33007 0.34594 Eigenvalues --- 0.34632 0.34649 0.34695 0.35175 0.35247 Eigenvalues --- 0.39844 0.45096 0.52336 0.61592 0.85822 Eigenvalues --- 0.893131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83605555D-04 EMin= 7.43036903D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00794714 RMS(Int)= 0.00002226 Iteration 2 RMS(Cart)= 0.00002946 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000206 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.01190 0.00000 0.00000 -0.00000 8.01244 R2 2.83419 -0.00096 0.00000 -0.00002 -0.00002 2.83417 R3 2.30829 -0.00390 0.00000 -0.00728 -0.00727 2.30101 R4 2.53281 -0.00191 0.00000 -0.00275 -0.00275 2.53007 R5 2.83419 -0.00096 0.00000 -0.00002 -0.00002 2.83417 R6 2.30829 -0.00390 0.00000 -0.00728 -0.00727 2.30101 R7 2.53281 -0.00191 0.00000 -0.00275 -0.00275 2.53007 R8 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 3.80837 0.00086 0.00000 0.04593 0.04594 3.85431 R12 1.87326 -0.00447 0.00000 -0.01313 -0.01312 1.86014 R13 3.80838 0.00086 0.00000 0.04596 0.04597 3.85435 R14 2.05326 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.87326 -0.00447 0.00000 -0.01313 -0.01312 1.86014 A1 2.18364 -0.00105 0.00000 -0.00491 -0.00490 2.17873 A2 1.97948 -0.00134 0.00000 -0.00733 -0.00733 1.97216 A3 2.12007 0.00239 0.00000 0.01224 0.01223 2.13230 A4 2.18364 -0.00105 0.00000 -0.00491 -0.00490 2.17873 A5 1.97948 -0.00134 0.00000 -0.00733 -0.00733 1.97216 A6 2.12007 0.00239 0.00000 0.01224 0.01223 2.13230 A7 1.91652 -0.00013 0.00000 -0.00021 -0.00021 1.91631 A8 1.91375 -0.00006 0.00000 0.00010 0.00010 1.91385 A9 1.91375 -0.00006 0.00000 0.00011 0.00011 1.91385 A10 1.92299 0.00008 0.00000 -0.00002 -0.00002 1.92297 A11 1.92299 0.00008 0.00000 -0.00002 -0.00002 1.92297 A12 1.87339 0.00008 0.00000 0.00005 0.00005 1.87343 A13 2.21814 -0.00035 0.00000 0.00058 0.00058 2.21872 A14 1.91866 -0.00189 0.00000 -0.00788 -0.00787 1.91078 A15 1.91652 -0.00013 0.00000 -0.00021 -0.00021 1.91631 A16 1.91375 -0.00006 0.00000 0.00011 0.00011 1.91385 A17 1.91375 -0.00006 0.00000 0.00010 0.00010 1.91385 A18 1.92299 0.00008 0.00000 -0.00002 -0.00002 1.92297 A19 1.92299 0.00009 0.00000 -0.00002 -0.00002 1.92297 A20 1.87339 0.00008 0.00000 0.00005 0.00005 1.87343 A21 2.21814 -0.00035 0.00000 0.00058 0.00058 2.21872 A22 1.91866 -0.00189 0.00000 -0.00788 -0.00788 1.91078 A23 3.16791 -0.00016 0.00000 -0.00495 -0.00494 3.16297 A24 3.16791 -0.00016 0.00000 -0.00493 -0.00493 3.16298 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 2.11525 -0.00001 0.00000 -0.00011 -0.00011 2.11514 D3 -2.11522 0.00001 0.00000 0.00007 0.00007 -2.11515 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D5 -1.02635 -0.00001 0.00000 -0.00009 -0.00009 -1.02644 D6 1.02637 0.00001 0.00000 0.00009 0.00009 1.02646 D7 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.11525 -0.00001 0.00000 -0.00009 -0.00009 2.11516 D13 -2.11522 0.00001 0.00000 0.00009 0.00009 -2.11513 D14 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 -1.02635 -0.00001 0.00000 -0.00011 -0.00011 -1.02646 D16 1.02637 0.00001 0.00000 0.00007 0.00007 1.02644 D17 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D18 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00003 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D22 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.003242 0.000450 NO RMS Force 0.000876 0.000300 NO Maximum Displacement 0.033589 0.001800 NO RMS Displacement 0.007959 0.001200 NO Predicted change in Energy=-1.926954D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008436 0.000008 -0.269972 2 6 0 0.008368 -0.000011 3.969994 3 6 0 0.046515 0.000009 5.469287 4 1 0 -0.966115 0.000028 5.863163 5 1 0 0.588029 -0.879407 5.822816 6 1 0 0.588053 0.879420 5.822795 7 8 0 -1.008476 0.000006 3.300155 8 8 0 1.227121 -0.000026 3.415766 9 1 0 1.141777 -0.000033 2.435129 10 6 0 -0.046597 0.000009 -1.769264 11 1 0 0.966030 0.000022 -2.163149 12 1 0 -0.588115 -0.879411 -2.122780 13 1 0 -0.588136 0.879417 -2.122777 14 8 0 1.008414 0.000015 0.399859 15 8 0 -1.227183 -0.000019 0.284268 16 1 0 -1.141830 -0.000027 1.264905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.239999 0.000000 3 C 5.739522 1.499778 0.000000 4 H 6.207455 2.129250 1.086534 0.000000 5 H 6.184756 2.131266 1.091602 1.786168 0.000000 6 H 6.184737 2.131269 1.091602 1.786168 1.758828 7 O 3.707544 1.217644 2.412083 2.563359 3.112237 8 O 3.887320 1.338853 2.368708 3.286341 2.641144 9 H 2.939483 1.907990 3.225789 4.024254 3.543496 10 C 1.499778 5.739522 7.239150 7.687618 7.669147 11 H 2.129249 6.207461 7.687626 8.255597 8.043129 12 H 2.131269 6.184742 7.669134 8.043108 8.032174 13 H 2.131267 6.184745 7.669131 8.043098 8.222486 14 O 1.217644 3.707555 5.159879 5.809170 5.509862 15 O 1.338853 3.887308 5.339169 5.585000 5.894390 16 H 1.907991 2.939466 4.369095 4.601614 4.953815 6 7 8 9 10 6 H 0.000000 7 O 3.112233 0.000000 8 O 2.641141 2.238584 0.000000 9 H 3.543491 2.317727 0.984343 0.000000 10 C 7.669127 5.159866 5.339185 4.369114 0.000000 11 H 8.043104 5.809162 5.585021 4.601636 1.086534 12 H 8.222471 5.509837 5.894395 4.953824 1.091602 13 H 8.032156 5.509830 5.894406 4.953840 1.091602 14 O 5.509837 3.532643 3.023827 2.039635 2.412083 15 O 5.894386 3.023806 3.978679 3.199715 2.368708 16 H 4.953815 2.039614 3.199708 2.565986 3.225790 11 12 13 14 15 11 H 0.000000 12 H 1.786168 0.000000 13 H 1.786168 1.758828 0.000000 14 O 2.563358 3.112234 3.112235 0.000000 15 O 3.286340 2.641140 2.641146 2.238584 0.000000 16 H 4.024255 3.543491 3.543499 2.317727 0.984345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6824723 0.7557834 0.6725980 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.9184177486 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.77D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001427 -0.000009 -0.000001 Rot= 1.000000 -0.000000 -0.000204 -0.000001 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.360116831 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050551 -0.000002374 0.009930174 2 6 0.000050558 0.000003017 -0.009930125 3 6 -0.000008343 -0.000000800 0.000001393 4 1 -0.000000717 -0.000000085 0.000001485 5 1 -0.000000528 0.000000078 -0.000001461 6 1 -0.000000548 -0.000000194 -0.000002057 7 8 -0.000032823 -0.000001336 0.000019863 8 8 -0.000047785 -0.000001235 0.000112968 9 1 -0.000002142 0.000000626 -0.000074513 10 6 0.000008345 0.000000770 -0.000001402 11 1 0.000000724 0.000000068 -0.000001524 12 1 0.000000561 0.000000190 0.000002002 13 1 0.000000526 -0.000000098 0.000001516 14 8 0.000032964 0.000000468 -0.000019699 15 8 0.000047791 0.000000364 -0.000112331 16 1 0.000001969 0.000000542 0.000073711 ------------------------------------------------------------------- Cartesian Forces: Max 0.009930174 RMS 0.002027236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007056448 RMS 0.001035593 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 19 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.93D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.0454D-01 2.1876D-01 Trust test= 9.99D-01 RLast= 7.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00861 0.01680 0.01892 Eigenvalues --- 0.02532 0.03054 0.03562 0.03671 0.03968 Eigenvalues --- 0.06194 0.06336 0.07398 0.07437 0.07574 Eigenvalues --- 0.07579 0.11095 0.11810 0.14843 0.16000 Eigenvalues --- 0.16000 0.16167 0.16286 0.16727 0.22180 Eigenvalues --- 0.23430 0.26508 0.30279 0.33009 0.34595 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40000 0.45099 0.52361 0.61595 0.85866 Eigenvalues --- 0.893221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.74754579D-08 EMin= 7.43036541D-03 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.00010366 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.01244 -0.00706 0.00000 0.00000 0.00000 8.01244 R2 2.83417 -0.00000 0.00000 0.00003 0.00003 2.83420 R3 2.30101 -0.00076 0.00001 0.00003 0.00004 2.30105 R4 2.53007 -0.00064 0.00000 -0.00018 -0.00018 2.52989 R5 2.83417 -0.00000 0.00000 0.00002 0.00002 2.83419 R6 2.30101 -0.00076 0.00001 0.00003 0.00004 2.30105 R7 2.53007 -0.00064 0.00000 -0.00018 -0.00018 2.52988 R8 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R11 3.85431 -0.00141 -0.00005 0.00015 0.00010 3.85441 R12 1.86014 -0.00133 0.00002 0.00017 0.00019 1.86033 R13 3.85435 -0.00141 -0.00005 0.00014 0.00009 3.85444 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R15 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.86014 -0.00133 0.00002 0.00017 0.00019 1.86033 A1 2.17873 -0.00084 0.00001 -0.00016 -0.00016 2.17858 A2 1.97216 -0.00082 0.00001 0.00000 0.00001 1.97217 A3 2.13230 0.00166 -0.00001 0.00016 0.00014 2.13244 A4 2.17873 -0.00084 0.00001 -0.00016 -0.00016 2.17858 A5 1.97216 -0.00082 0.00001 0.00000 0.00001 1.97217 A6 2.13230 0.00166 -0.00001 0.00016 0.00015 2.13244 A7 1.91631 0.00000 0.00000 0.00001 0.00001 1.91632 A8 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A9 1.91385 -0.00000 -0.00000 -0.00001 -0.00001 1.91384 A10 1.92297 -0.00000 0.00000 0.00000 0.00000 1.92297 A11 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A12 1.87343 0.00000 -0.00000 0.00000 0.00000 1.87344 A13 2.21872 -0.00027 -0.00000 -0.00029 -0.00029 2.21843 A14 1.91078 -0.00080 0.00001 0.00009 0.00010 1.91088 A15 1.91631 0.00000 0.00000 0.00001 0.00001 1.91633 A16 1.91385 -0.00000 -0.00000 -0.00001 -0.00001 1.91384 A17 1.91385 -0.00000 -0.00000 -0.00000 -0.00000 1.91385 A18 1.92297 0.00000 0.00000 0.00000 0.00000 1.92297 A19 1.92297 0.00000 0.00000 -0.00000 -0.00000 1.92297 A20 1.87343 0.00000 -0.00000 0.00000 0.00000 1.87344 A21 2.21872 -0.00027 -0.00000 -0.00029 -0.00029 2.21842 A22 1.91078 -0.00080 0.00001 0.00010 0.00011 1.91089 A23 3.16297 -0.00060 0.00001 0.00004 0.00005 3.16302 A24 3.16298 -0.00060 0.00001 0.00004 0.00004 3.16302 A25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D2 2.11514 0.00000 0.00000 0.00002 0.00002 2.11516 D3 -2.11515 -0.00000 -0.00000 0.00001 0.00001 -2.11514 D4 -3.14158 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 D5 -1.02644 0.00000 0.00000 -0.00002 -0.00002 -1.02645 D6 1.02646 -0.00000 -0.00000 -0.00002 -0.00002 1.02643 D7 -3.14156 -0.00000 -0.00000 -0.00002 -0.00002 -3.14158 D8 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D9 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D10 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D11 0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 D12 2.11516 0.00000 0.00000 -0.00001 -0.00001 2.11514 D13 -2.11513 -0.00000 -0.00000 -0.00002 -0.00002 -2.11515 D14 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -1.02646 0.00000 0.00000 0.00002 0.00002 -1.02643 D16 1.02644 0.00000 -0.00000 0.00002 0.00002 1.02646 D17 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D18 0.00003 -0.00000 -0.00000 -0.00002 -0.00002 0.00001 D19 -3.14159 -0.00000 -0.00000 -0.00002 -0.00002 3.14158 D20 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D21 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D22 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-3.065698D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.24 -DE/DX = -0.0071 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2176 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3389 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2176 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3389 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.0396 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9843 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.0396 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9843 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 124.8321 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.9962 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.1716 -DE/DX = 0.0017 ! ! A4 A(3,2,7) 124.8321 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.9962 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.1717 -DE/DX = 0.0017 ! ! A7 A(2,3,4) 109.7967 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6556 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6557 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1783 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1782 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3399 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.1234 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.4798 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7967 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6557 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6556 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1782 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1782 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3399 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.1231 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.4798 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.2249 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.2256 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9981 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0003 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1886 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1892 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0006 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8105 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8117 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9983 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0007 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0005 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1896 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1882 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0004 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8115 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8107 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9997 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0015 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0003 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0007 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0028 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00837866 RMS(Int)= 0.00375742 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00375742 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00375742 Iteration 1 RMS(Cart)= 0.00239159 RMS(Int)= 0.00107293 Iteration 2 RMS(Cart)= 0.00068289 RMS(Int)= 0.00117731 Iteration 3 RMS(Cart)= 0.00019502 RMS(Int)= 0.00124071 Iteration 4 RMS(Cart)= 0.00005570 RMS(Int)= 0.00126103 Iteration 5 RMS(Cart)= 0.00001591 RMS(Int)= 0.00126699 Iteration 6 RMS(Cart)= 0.00000454 RMS(Int)= 0.00126871 Iteration 7 RMS(Cart)= 0.00000130 RMS(Int)= 0.00126920 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00126934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006883 -0.000004 -0.284977 2 6 0 0.006814 0.000015 3.985000 3 6 0 0.046883 -0.000006 5.484256 4 1 0 -0.965237 -0.000006 5.879440 5 1 0 0.588862 -0.879427 5.837063 6 1 0 0.588870 0.879401 5.837084 7 8 0 -1.009380 0.000024 3.308106 8 8 0 1.223357 0.000002 3.420212 9 1 0 1.136184 0.000005 2.433640 10 6 0 -0.046962 -0.000006 -1.784234 11 1 0 0.965155 -0.000001 -2.179425 12 1 0 -0.588941 -0.879424 -2.137044 13 1 0 -0.588952 0.879403 -2.137050 14 8 0 1.009316 0.000014 0.391910 15 8 0 -1.223421 0.000002 0.279821 16 1 0 -1.136246 0.000009 1.266394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.270000 0.000000 3 C 5.769484 1.499791 0.000000 4 H 6.238468 2.129269 1.086535 0.000000 5 H 6.213507 2.131275 1.091602 1.786169 0.000000 6 H 6.213526 2.131272 1.091601 1.786169 1.758828 7 O 3.730315 1.220998 2.418951 2.571713 3.118242 8 O 3.904090 1.341254 2.375787 3.292073 2.648989 9 H 2.949149 1.918905 3.239265 4.036027 3.557563 10 C 1.499792 5.769484 7.269095 7.718492 7.698169 11 H 2.129270 6.238474 7.718500 8.286840 8.073355 12 H 2.131273 6.213515 7.698173 8.073351 8.060621 13 H 2.131275 6.213514 7.698178 8.073355 8.250284 14 O 1.220998 3.730323 5.182496 5.831967 5.531716 15 O 1.341254 3.904079 5.357221 5.605568 5.911066 16 H 1.918910 2.949136 4.380657 4.616214 4.963911 6 7 8 9 10 6 H 0.000000 7 O 3.118242 0.000000 8 O 2.648997 2.235549 0.000000 9 H 3.557572 2.316924 0.990417 0.000000 10 C 7.698189 5.182487 5.357235 4.380672 0.000000 11 H 8.073373 5.831963 5.605588 4.616234 1.086535 12 H 8.250298 5.531714 5.911084 4.963931 1.091601 13 H 8.060649 5.531707 5.911089 4.963933 1.091602 14 O 5.531728 3.546735 3.035857 2.045667 2.418951 15 O 5.911084 3.035840 3.981053 3.194789 2.375790 16 H 4.963926 2.045649 3.194786 2.554682 3.239270 11 12 13 14 15 11 H 0.000000 12 H 1.786169 0.000000 13 H 1.786168 1.758828 0.000000 14 O 2.571715 3.118244 3.118240 0.000000 15 O 3.292075 2.648998 2.648992 2.235549 0.000000 16 H 4.036033 3.557575 3.557569 2.316928 0.990418 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6970747 0.7490527 0.6674631 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.0253500090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.81D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000758 0.000005 0.000001 Rot= 1.000000 0.000001 0.000109 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.359360405 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001702548 0.000003595 0.017407441 2 6 -0.001702612 -0.000002590 -0.017406615 3 6 0.000144690 0.000000868 -0.000722832 4 1 -0.000023707 0.000000083 -0.000101947 5 1 -0.000007979 -0.000015106 -0.000070675 6 1 -0.000007941 0.000015217 -0.000070099 7 8 0.002352429 0.000000712 0.004420135 8 8 -0.000250053 0.000000581 -0.001729616 9 1 -0.000529442 0.000000217 0.005435706 10 6 -0.000144974 -0.000000910 0.000723052 11 1 0.000023689 -0.000000097 0.000102122 12 1 0.000007929 -0.000015246 0.000070051 13 1 0.000007949 0.000015122 0.000070699 14 8 -0.002352116 -0.000001433 -0.004420084 15 8 0.000249638 -0.000001100 0.001729188 16 1 0.000529953 0.000000087 -0.005436528 ------------------------------------------------------------------- Cartesian Forces: Max 0.017407441 RMS 0.003896709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011990500 RMS 0.001964442 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00853 0.01665 0.01890 Eigenvalues --- 0.02530 0.03043 0.03561 0.03669 0.03967 Eigenvalues --- 0.06193 0.06321 0.07398 0.07437 0.07574 Eigenvalues --- 0.07579 0.11094 0.11810 0.14844 0.16000 Eigenvalues --- 0.16000 0.16166 0.16286 0.16728 0.22181 Eigenvalues --- 0.23420 0.26503 0.30279 0.33008 0.34595 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40004 0.45095 0.52334 0.61613 0.85816 Eigenvalues --- 0.893311000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86518038D-04 EMin= 7.43035605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00801629 RMS(Int)= 0.00002251 Iteration 2 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.06913 -0.01199 0.00000 0.00000 -0.00000 8.06913 R2 2.83420 -0.00096 0.00000 0.00000 0.00000 2.83420 R3 2.30735 -0.00392 0.00000 -0.00726 -0.00725 2.30010 R4 2.53460 -0.00191 0.00000 -0.00286 -0.00286 2.53174 R5 2.83419 -0.00096 0.00000 0.00001 0.00001 2.83420 R6 2.30735 -0.00392 0.00000 -0.00726 -0.00725 2.30010 R7 2.53460 -0.00191 0.00000 -0.00286 -0.00286 2.53174 R8 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 3.86572 0.00087 0.00000 0.04613 0.04614 3.91186 R12 1.87162 -0.00450 0.00000 -0.01298 -0.01297 1.85864 R13 3.86575 0.00087 0.00000 0.04616 0.04617 3.91192 R14 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.87162 -0.00450 0.00000 -0.01298 -0.01297 1.85864 A1 2.18513 -0.00106 0.00000 -0.00504 -0.00503 2.18010 A2 1.97872 -0.00135 0.00000 -0.00733 -0.00732 1.97140 A3 2.11933 0.00241 0.00000 0.01237 0.01236 2.13168 A4 2.18513 -0.00106 0.00000 -0.00504 -0.00503 2.18010 A5 1.97872 -0.00135 0.00000 -0.00733 -0.00732 1.97140 A6 2.11933 0.00241 0.00000 0.01236 0.01235 2.13168 A7 1.91632 -0.00013 0.00000 -0.00019 -0.00019 1.91613 A8 1.91385 -0.00006 0.00000 0.00010 0.00010 1.91395 A9 1.91384 -0.00006 0.00000 0.00010 0.00010 1.91395 A10 1.92297 0.00009 0.00000 -0.00002 -0.00002 1.92295 A11 1.92297 0.00008 0.00000 -0.00002 -0.00002 1.92295 A12 1.87344 0.00008 0.00000 0.00004 0.00004 1.87348 A13 2.22047 -0.00034 0.00000 0.00058 0.00059 2.22105 A14 1.91731 -0.00191 0.00000 -0.00787 -0.00786 1.90945 A15 1.91633 -0.00013 0.00000 -0.00019 -0.00019 1.91613 A16 1.91384 -0.00006 0.00000 0.00010 0.00010 1.91395 A17 1.91385 -0.00006 0.00000 0.00010 0.00010 1.91395 A18 1.92297 0.00008 0.00000 -0.00002 -0.00002 1.92295 A19 1.92297 0.00009 0.00000 -0.00002 -0.00002 1.92295 A20 1.87344 0.00008 0.00000 0.00004 0.00004 1.87348 A21 2.22046 -0.00034 0.00000 0.00058 0.00058 2.22105 A22 1.91732 -0.00191 0.00000 -0.00787 -0.00787 1.90945 A23 3.16766 -0.00016 0.00000 -0.00508 -0.00508 3.16258 A24 3.16767 -0.00016 0.00000 -0.00507 -0.00507 3.16260 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 2.11516 -0.00001 0.00000 -0.00010 -0.00010 2.11506 D3 -2.11514 0.00001 0.00000 0.00007 0.00007 -2.11507 D4 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.02645 -0.00001 0.00000 -0.00008 -0.00008 -1.02654 D6 1.02643 0.00001 0.00000 0.00009 0.00009 1.02652 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00002 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D12 2.11514 -0.00001 0.00000 -0.00008 -0.00008 2.11506 D13 -2.11515 0.00001 0.00000 0.00009 0.00009 -2.11507 D14 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D15 -1.02643 -0.00001 0.00000 -0.00010 -0.00010 -1.02653 D16 1.02646 0.00001 0.00000 0.00007 0.00007 1.02652 D17 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D18 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D22 -0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00003 Item Value Threshold Converged? Maximum Force 0.003264 0.000450 NO RMS Force 0.000880 0.000300 NO Maximum Displacement 0.033674 0.001800 NO RMS Displacement 0.008029 0.001200 NO Predicted change in Energy=-1.941640D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009513 -0.000001 -0.284968 2 6 0 0.009447 -0.000002 3.984989 3 6 0 0.047669 0.000010 5.484296 4 1 0 -0.965012 0.000032 5.878037 5 1 0 0.589109 -0.879423 5.837894 6 1 0 0.589140 0.879430 5.837879 7 8 0 -1.006109 0.000006 3.314078 8 8 0 1.229398 -0.000022 3.431252 9 1 0 1.143506 -0.000034 2.451459 10 6 0 -0.047754 0.000010 -1.784274 11 1 0 0.964921 0.000031 -2.178028 12 1 0 -0.589199 -0.879424 -2.137864 13 1 0 -0.589231 0.879429 -2.137851 14 8 0 1.006053 0.000006 0.385929 15 8 0 -1.229456 -0.000020 0.268786 16 1 0 -1.143551 -0.000027 1.248580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.269999 0.000000 3 C 5.769547 1.499794 0.000000 4 H 6.236634 2.129131 1.086533 0.000000 5 H 6.214593 2.131348 1.091601 1.786154 0.000000 6 H 6.214583 2.131348 1.091601 1.786154 1.758853 7 O 3.734480 1.217159 2.412528 2.564288 3.112517 8 O 3.917294 1.339741 2.368855 3.286669 2.641068 9 H 2.969425 1.907303 3.224742 4.023342 3.542403 10 C 1.499794 5.769547 7.269197 7.717018 7.699120 11 H 2.129131 6.236643 7.717031 8.284010 8.072774 12 H 2.131348 6.214587 7.699112 8.072753 8.062327 13 H 2.131349 6.214579 7.699100 8.072732 8.251942 14 O 1.217159 3.734496 5.187663 5.835096 5.538155 15 O 1.339741 3.917276 5.369599 5.615481 5.924145 16 H 1.907305 2.969401 4.400034 4.632899 4.983699 6 7 8 9 10 6 H 0.000000 7 O 3.112520 0.000000 8 O 2.641064 2.238576 0.000000 9 H 3.542403 2.316238 0.983551 0.000000 10 C 7.699106 5.187643 5.369622 4.400061 0.000000 11 H 8.072752 5.835083 5.615512 4.632931 1.086533 12 H 8.251941 5.538130 5.924162 4.983722 1.091601 13 H 8.062309 5.538114 5.924167 4.983733 1.091601 14 O 5.538137 3.552866 3.053502 2.070098 2.412528 15 O 5.924147 3.053472 4.005890 3.224129 2.368855 16 H 4.983707 2.070067 3.224120 2.584095 3.224744 11 12 13 14 15 11 H 0.000000 12 H 1.786154 0.000000 13 H 1.786154 1.758853 0.000000 14 O 2.564287 3.112516 3.112520 0.000000 15 O 3.286669 2.641069 2.641064 2.238576 0.000000 16 H 4.023344 3.542407 3.542404 2.316239 0.983552 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6823966 0.7470659 0.6656842 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 368.0116585610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.81D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001458 -0.000009 -0.000001 Rot= 1.000000 -0.000000 -0.000209 -0.000001 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.359554456 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041865 0.000000168 0.009992451 2 6 0.000041851 0.000000314 -0.009992341 3 6 -0.000007875 -0.000000029 0.000001467 4 1 -0.000000637 -0.000000006 0.000001354 5 1 -0.000000468 0.000000117 -0.000001640 6 1 -0.000000465 -0.000000125 -0.000001703 7 8 -0.000031564 -0.000000373 0.000019494 8 8 -0.000046036 -0.000000483 0.000103812 9 1 -0.000001283 0.000000625 -0.000066262 10 6 0.000007858 -0.000000006 -0.000001463 11 1 0.000000642 -0.000000006 -0.000001381 12 1 0.000000472 0.000000128 0.000001661 13 1 0.000000469 -0.000000127 0.000001682 14 8 0.000031721 -0.000000346 -0.000019272 15 8 0.000046023 -0.000000303 -0.000103221 16 1 0.000001157 0.000000452 0.000065364 ------------------------------------------------------------------- Cartesian Forces: Max 0.009992451 RMS 0.002039897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007105770 RMS 0.001042661 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 20 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.94D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1959D-01 Trust test= 9.99D-01 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00852 0.01679 0.01889 Eigenvalues --- 0.02540 0.03052 0.03561 0.03670 0.03968 Eigenvalues --- 0.06191 0.06352 0.07399 0.07438 0.07573 Eigenvalues --- 0.07578 0.11117 0.11810 0.14845 0.16000 Eigenvalues --- 0.16000 0.16167 0.16286 0.16727 0.22198 Eigenvalues --- 0.23440 0.26513 0.30292 0.33010 0.34596 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40149 0.45098 0.52361 0.61616 0.85867 Eigenvalues --- 0.893391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.81679671D-08 EMin= 7.43035217D-03 Quartic linear search produced a step of -0.00049. Iteration 1 RMS(Cart)= 0.00009371 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.06913 -0.00711 0.00000 0.00000 0.00000 8.06913 R2 2.83420 -0.00000 -0.00000 0.00003 0.00003 2.83423 R3 2.30010 -0.00077 0.00000 0.00003 0.00003 2.30013 R4 2.53174 -0.00064 0.00000 -0.00017 -0.00017 2.53157 R5 2.83420 -0.00000 -0.00000 0.00003 0.00003 2.83422 R6 2.30010 -0.00077 0.00000 0.00003 0.00003 2.30013 R7 2.53174 -0.00064 0.00000 -0.00017 -0.00017 2.53157 R8 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R11 3.91186 -0.00141 -0.00002 0.00015 0.00012 3.91198 R12 1.85864 -0.00134 0.00001 0.00016 0.00017 1.85881 R13 3.91192 -0.00141 -0.00002 0.00014 0.00012 3.91204 R14 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R15 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.85864 -0.00134 0.00001 0.00016 0.00016 1.85881 A1 2.18010 -0.00085 0.00000 -0.00015 -0.00015 2.17995 A2 1.97140 -0.00083 0.00000 0.00000 0.00001 1.97141 A3 2.13168 0.00167 -0.00001 0.00015 0.00014 2.13183 A4 2.18010 -0.00085 0.00000 -0.00015 -0.00015 2.17995 A5 1.97140 -0.00083 0.00000 0.00000 0.00001 1.97141 A6 2.13168 0.00167 -0.00001 0.00015 0.00015 2.13183 A7 1.91613 0.00000 0.00000 0.00001 0.00001 1.91614 A8 1.91395 -0.00000 -0.00000 -0.00001 -0.00001 1.91394 A9 1.91395 -0.00000 -0.00000 -0.00001 -0.00001 1.91394 A10 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A11 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A12 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A13 2.22105 -0.00026 -0.00000 -0.00027 -0.00027 2.22078 A14 1.90945 -0.00081 0.00000 0.00009 0.00009 1.90954 A15 1.91613 0.00000 0.00000 0.00001 0.00001 1.91614 A16 1.91395 -0.00000 -0.00000 -0.00001 -0.00001 1.91394 A17 1.91395 -0.00000 -0.00000 -0.00001 -0.00001 1.91394 A18 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A19 1.92295 0.00000 0.00000 0.00000 0.00000 1.92295 A20 1.87348 0.00000 -0.00000 0.00000 0.00000 1.87348 A21 2.22105 -0.00026 -0.00000 -0.00027 -0.00027 2.22077 A22 1.90945 -0.00081 0.00000 0.00010 0.00010 1.90955 A23 3.16258 -0.00060 0.00000 0.00003 0.00003 3.16262 A24 3.16260 -0.00060 0.00000 0.00002 0.00002 3.16263 A25 3.14156 0.00000 0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D1 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 D3 -2.11507 -0.00000 -0.00000 -0.00000 -0.00000 -2.11507 D4 3.14159 0.00000 -0.00000 -0.00000 -0.00000 3.14159 D5 -1.02654 0.00000 0.00000 0.00000 0.00000 -1.02653 D6 1.02652 -0.00000 -0.00000 -0.00000 -0.00000 1.02652 D7 -3.14158 -0.00000 -0.00000 -0.00000 -0.00000 -3.14158 D8 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D9 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D12 2.11506 0.00000 0.00000 0.00000 0.00000 2.11506 D13 -2.11507 -0.00000 -0.00000 -0.00000 -0.00000 -2.11507 D14 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D15 -1.02653 0.00000 0.00000 0.00000 0.00000 -1.02653 D16 1.02652 -0.00000 -0.00000 -0.00000 -0.00000 1.02652 D17 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D21 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 D22 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-2.553245D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.27 -DE/DX = -0.0071 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2172 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3397 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2172 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3397 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.0701 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9836 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.0701 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9836 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 124.9104 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.9531 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.1365 -DE/DX = 0.0017 ! ! A4 A(3,2,7) 124.9104 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.9531 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.1365 -DE/DX = 0.0017 ! ! A7 A(2,3,4) 109.7863 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.661 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.661 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1771 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1771 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3424 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.257 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.4034 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7863 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.661 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.661 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1771 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1771 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3424 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.2565 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.4035 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.2027 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.2037 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9982 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0003 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1839 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1846 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9997 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8161 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8154 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9991 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0009 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.184 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1845 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9997 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8161 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8154 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9994 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0007 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9998 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0019 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00838683 RMS(Int)= 0.00375612 Iteration 2 RMS(Cart)= 0.00001132 RMS(Int)= 0.00375611 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00375611 Iteration 1 RMS(Cart)= 0.00239221 RMS(Int)= 0.00107182 Iteration 2 RMS(Cart)= 0.00068260 RMS(Int)= 0.00117606 Iteration 3 RMS(Cart)= 0.00019480 RMS(Int)= 0.00123932 Iteration 4 RMS(Cart)= 0.00005560 RMS(Int)= 0.00125957 Iteration 5 RMS(Cart)= 0.00001587 RMS(Int)= 0.00126552 Iteration 6 RMS(Cart)= 0.00000453 RMS(Int)= 0.00126723 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126772 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00126786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007933 0.000004 -0.299974 2 6 0 0.007867 0.000004 3.999996 3 6 0 0.048051 -0.000004 5.499265 4 1 0 -0.964110 0.000005 5.894340 5 1 0 0.589963 -0.879439 5.852135 6 1 0 0.589983 0.879415 5.852145 7 8 0 -1.007052 0.000015 3.322058 8 8 0 1.225599 -0.000000 3.435672 9 1 0 1.137870 0.000003 2.449962 10 6 0 -0.048134 -0.000004 -1.799243 11 1 0 0.964023 0.000004 -2.194331 12 1 0 -0.590050 -0.879439 -2.152107 13 1 0 -0.590069 0.879414 -2.152117 14 8 0 1.006993 0.000014 0.377952 15 8 0 -1.225658 0.000003 0.264365 16 1 0 -1.137923 0.000006 1.250076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.300000 0.000000 3 C 5.799510 1.499807 0.000000 4 H 6.267679 2.129150 1.086533 0.000000 5 H 6.243345 2.131355 1.091600 1.786154 0.000000 6 H 6.243351 2.131355 1.091600 1.786154 1.758854 7 O 3.757307 1.220517 2.419395 2.572641 3.118523 8 O 3.934038 1.342137 2.375928 3.292396 2.648913 9 H 2.979097 1.918206 3.238202 4.035104 3.556459 10 C 1.499808 5.799510 7.299142 7.747918 7.728141 11 H 2.129151 6.267688 7.747930 8.315305 8.103021 12 H 2.131355 6.243340 7.728135 8.103003 8.090756 13 H 2.131356 6.243348 7.728145 8.103008 8.279740 14 O 1.220516 3.757320 5.210318 5.857967 5.560039 15 O 1.342137 3.934021 5.387625 5.636047 5.940797 16 H 1.918211 2.979076 4.411592 4.647515 4.993792 6 7 8 9 10 6 H 0.000000 7 O 3.118526 0.000000 8 O 2.648909 2.235539 0.000000 9 H 3.556458 2.315435 0.989606 0.000000 10 C 7.728150 5.210302 5.387646 4.411616 0.000000 11 H 8.103026 5.857958 5.636076 4.647545 1.086533 12 H 8.279740 5.560019 5.940814 4.993813 1.091600 13 H 8.090781 5.560019 5.940826 4.993824 1.091600 14 O 5.560038 3.567090 3.065524 2.076139 2.419395 15 O 5.940807 3.065497 4.008222 3.219177 2.375930 16 H 4.993802 2.076111 3.219172 2.572735 3.238208 11 12 13 14 15 11 H 0.000000 12 H 1.786154 0.000000 13 H 1.786154 1.758853 0.000000 14 O 2.572642 3.118523 3.118526 0.000000 15 O 3.292399 2.648916 2.648910 2.235539 0.000000 16 H 4.035110 3.556464 3.556462 2.315441 0.989607 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6970031 0.7404515 0.6606242 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 367.1254911536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.85D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000772 0.000010 0.000001 Rot= 1.000000 0.000000 0.000111 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.358794686 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001727267 0.000000670 0.017470218 2 6 -0.001727351 0.000000376 -0.017469386 3 6 0.000145690 -0.000000025 -0.000722151 4 1 -0.000023661 -0.000000005 -0.000101862 5 1 -0.000007856 -0.000015156 -0.000070309 6 1 -0.000007850 0.000015159 -0.000070333 7 8 0.002363930 -0.000000275 0.004447743 8 8 -0.000236621 -0.000000222 -0.001749621 9 1 -0.000528954 0.000000153 0.005472770 10 6 -0.000145982 -0.000000094 0.000722373 11 1 0.000023644 -0.000000011 0.000102039 12 1 0.000007833 -0.000015184 0.000070271 13 1 0.000007832 0.000015176 0.000070346 14 8 -0.002363603 -0.000000392 -0.004447598 15 8 0.000236226 -0.000000336 0.001749205 16 1 0.000529458 0.000000166 -0.005473706 ------------------------------------------------------------------- Cartesian Forces: Max 0.017470218 RMS 0.003912926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012034039 RMS 0.001971894 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00844 0.01665 0.01887 Eigenvalues --- 0.02538 0.03041 0.03561 0.03668 0.03967 Eigenvalues --- 0.06189 0.06337 0.07399 0.07438 0.07573 Eigenvalues --- 0.07578 0.11116 0.11811 0.14846 0.16000 Eigenvalues --- 0.16000 0.16167 0.16286 0.16728 0.22199 Eigenvalues --- 0.23430 0.26509 0.30292 0.33009 0.34596 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40154 0.45093 0.52335 0.61634 0.85816 Eigenvalues --- 0.893481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89124240D-04 EMin= 7.43034085D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00808382 RMS(Int)= 0.00002276 Iteration 2 RMS(Cart)= 0.00003036 RMS(Int)= 0.00000319 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000319 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.01203 0.00000 0.00000 -0.00000 8.12582 R2 2.83423 -0.00096 0.00000 0.00003 0.00003 2.83425 R3 2.30644 -0.00394 0.00000 -0.00724 -0.00723 2.29921 R4 2.53627 -0.00190 0.00000 -0.00297 -0.00296 2.53331 R5 2.83422 -0.00096 0.00000 0.00003 0.00003 2.83425 R6 2.30644 -0.00394 0.00000 -0.00724 -0.00723 2.29921 R7 2.53627 -0.00190 0.00000 -0.00297 -0.00296 2.53331 R8 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 3.92328 0.00088 0.00000 0.04632 0.04633 3.96961 R12 1.87008 -0.00452 0.00000 -0.01285 -0.01284 1.85724 R13 3.92333 0.00088 0.00000 0.04634 0.04635 3.96969 R14 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.87009 -0.00452 0.00000 -0.01285 -0.01284 1.85725 A1 2.18650 -0.00106 0.00000 -0.00516 -0.00515 2.18134 A2 1.97796 -0.00136 0.00000 -0.00732 -0.00731 1.97065 A3 2.11873 0.00242 0.00000 0.01248 0.01247 2.13119 A4 2.18650 -0.00106 0.00000 -0.00516 -0.00515 2.18134 A5 1.97796 -0.00136 0.00000 -0.00732 -0.00731 1.97065 A6 2.11873 0.00242 0.00000 0.01248 0.01247 2.13119 A7 1.91614 -0.00013 0.00000 -0.00018 -0.00018 1.91596 A8 1.91394 -0.00006 0.00000 0.00010 0.00010 1.91404 A9 1.91394 -0.00006 0.00000 0.00010 0.00010 1.91404 A10 1.92295 0.00008 0.00000 -0.00002 -0.00002 1.92293 A11 1.92295 0.00008 0.00000 -0.00002 -0.00002 1.92293 A12 1.87348 0.00008 0.00000 0.00004 0.00004 1.87352 A13 2.22278 -0.00034 0.00000 0.00059 0.00059 2.22337 A14 1.91599 -0.00193 0.00000 -0.00785 -0.00785 1.90814 A15 1.91614 -0.00013 0.00000 -0.00018 -0.00018 1.91596 A16 1.91394 -0.00006 0.00000 0.00010 0.00010 1.91403 A17 1.91394 -0.00006 0.00000 0.00010 0.00010 1.91404 A18 1.92295 0.00008 0.00000 -0.00002 -0.00002 1.92293 A19 1.92295 0.00008 0.00000 -0.00002 -0.00002 1.92293 A20 1.87348 0.00008 0.00000 0.00004 0.00004 1.87352 A21 2.22277 -0.00034 0.00000 0.00059 0.00059 2.22336 A22 1.91600 -0.00193 0.00000 -0.00786 -0.00785 1.90814 A23 3.16728 -0.00016 0.00000 -0.00522 -0.00521 3.16207 A24 3.16729 -0.00016 0.00000 -0.00520 -0.00520 3.16209 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14159 -0.00000 0.00000 0.00003 0.00003 3.14162 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 2.11506 -0.00001 0.00000 -0.00008 -0.00008 2.11498 D3 -2.11507 0.00001 0.00000 0.00008 0.00008 -2.11499 D4 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D5 -1.02653 -0.00001 0.00000 -0.00010 -0.00010 -1.02663 D6 1.02652 0.00001 0.00000 0.00006 0.00006 1.02658 D7 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D12 2.11506 -0.00001 0.00000 -0.00010 -0.00010 2.11497 D13 -2.11507 0.00001 0.00000 0.00006 0.00006 -2.11501 D14 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D15 -1.02653 -0.00001 0.00000 -0.00007 -0.00007 -1.02661 D16 1.02652 0.00001 0.00000 0.00008 0.00008 1.02660 D17 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D18 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D21 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D22 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.003283 0.000450 NO RMS Force 0.000885 0.000300 NO Maximum Displacement 0.033758 0.001800 NO RMS Displacement 0.008096 0.001200 NO Predicted change in Energy=-1.954789D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010674 -0.000013 -0.299963 2 6 0 0.010611 0.000008 3.999984 3 6 0 0.048820 0.000011 5.499318 4 1 0 -0.963930 0.000034 5.892877 5 1 0 0.590172 -0.879437 5.853011 6 1 0 0.590210 0.879439 5.853005 7 8 0 -1.003710 0.000007 3.328058 8 8 0 1.231739 -0.000019 3.446835 9 1 0 1.145376 -0.000035 2.467826 10 6 0 -0.048910 0.000011 -1.799297 11 1 0 0.963833 0.000040 -2.192874 12 1 0 -0.590266 -0.879435 -2.152989 13 1 0 -0.590308 0.879441 -2.152965 14 8 0 1.003659 -0.000004 0.371944 15 8 0 -1.231792 -0.000021 0.253208 16 1 0 -1.145413 -0.000028 1.232217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.299999 0.000000 3 C 5.799586 1.499821 0.000000 4 H 6.265778 2.129032 1.086532 0.000000 5 H 6.244477 2.131438 1.091600 1.786138 0.000000 6 H 6.244478 2.131436 1.091600 1.786139 1.758876 7 O 3.761471 1.216688 2.412921 2.565128 3.112759 8 O 3.947415 1.340570 2.368962 3.286956 2.640960 9 H 2.999518 1.906620 3.223721 4.022455 3.541339 10 C 1.499821 5.799586 7.299269 7.746406 7.729145 11 H 2.129032 6.265790 7.746423 8.312379 8.102430 12 H 2.131435 6.244482 7.729144 8.102411 8.092557 13 H 2.131439 6.244460 7.729122 8.102378 8.281476 14 O 1.216688 3.761491 5.215523 5.861068 5.566550 15 O 1.340569 3.947391 5.400152 5.646027 5.954051 16 H 1.906622 2.999487 4.431066 4.664193 5.013717 6 7 8 9 10 6 H 0.000000 7 O 3.112770 0.000000 8 O 2.640958 2.238602 0.000000 9 H 3.541344 2.314859 0.982811 0.000000 10 C 7.729139 5.215498 5.400182 4.431101 0.000000 11 H 8.102413 5.861051 5.646069 4.664235 1.086532 12 H 8.281492 5.566528 5.954083 5.013755 1.091600 13 H 8.092538 5.566500 5.954080 5.013760 1.091600 14 O 5.566542 3.573254 3.083338 2.100668 2.412921 15 O 5.954063 3.083298 4.033391 3.248917 2.368962 16 H 5.013734 2.100627 3.248905 2.602776 3.223723 11 12 13 14 15 11 H 0.000000 12 H 1.786138 0.000000 13 H 1.786139 1.758877 0.000000 14 O 2.565127 3.112762 3.112767 0.000000 15 O 3.286957 2.640967 2.640951 2.238602 0.000000 16 H 4.022458 3.541351 3.541336 2.314861 0.982812 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6821430 0.7384685 0.6588461 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 367.1157233410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.85D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001489 -0.000015 -0.000001 Rot= 1.000000 0.000000 -0.000213 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.358990114 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032942 0.000003414 0.010001231 2 6 0.000032910 -0.000003129 -0.010001074 3 6 -0.000007434 0.000000960 0.000001513 4 1 -0.000000561 0.000000096 0.000001237 5 1 -0.000000417 0.000000174 -0.000001906 6 1 -0.000000383 -0.000000039 -0.000001264 7 8 -0.000030232 0.000000839 0.000019003 8 8 -0.000044197 0.000000466 0.000095358 9 1 -0.000000511 0.000000638 -0.000058836 10 6 0.000007402 -0.000000984 -0.000001499 11 1 0.000000565 -0.000000103 -0.000001255 12 1 0.000000385 0.000000049 0.000001238 13 1 0.000000421 -0.000000174 0.000001930 14 8 0.000030402 -0.000001404 -0.000018749 15 8 0.000044172 -0.000001159 -0.000094812 16 1 0.000000421 0.000000354 0.000057886 ------------------------------------------------------------------- Cartesian Forces: Max 0.010001231 RMS 0.002041648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007116767 RMS 0.001044104 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 21 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-1.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.0454D-01 2.2038D-01 Trust test= 1.00D+00 RLast= 7.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00843 0.01679 0.01885 Eigenvalues --- 0.02547 0.03051 0.03561 0.03668 0.03968 Eigenvalues --- 0.06189 0.06368 0.07400 0.07439 0.07572 Eigenvalues --- 0.07577 0.11137 0.11811 0.14847 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22215 Eigenvalues --- 0.23450 0.26519 0.30304 0.33011 0.34597 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40288 0.45097 0.52363 0.61637 0.85873 Eigenvalues --- 0.893561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.01434830D-08 EMin= 7.43033672D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.00008533 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.12582 -0.00712 -0.00000 0.00000 0.00000 8.12582 R2 2.83425 -0.00000 0.00000 0.00003 0.00003 2.83428 R3 2.29921 -0.00077 -0.00000 0.00003 0.00003 2.29924 R4 2.53331 -0.00063 -0.00000 -0.00016 -0.00016 2.53315 R5 2.83425 -0.00000 0.00000 0.00003 0.00003 2.83428 R6 2.29921 -0.00077 -0.00000 0.00003 0.00003 2.29924 R7 2.53331 -0.00063 -0.00000 -0.00016 -0.00016 2.53315 R8 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 3.96961 -0.00141 0.00000 0.00014 0.00015 3.96975 R12 1.85724 -0.00135 -0.00000 0.00015 0.00015 1.85739 R13 3.96969 -0.00141 0.00000 0.00013 0.00014 3.96983 R14 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R17 1.85725 -0.00135 -0.00000 0.00015 0.00014 1.85739 A1 2.18134 -0.00085 -0.00000 -0.00015 -0.00015 2.18120 A2 1.97065 -0.00083 -0.00000 0.00000 0.00000 1.97065 A3 2.13119 0.00167 0.00000 0.00014 0.00014 2.13134 A4 2.18134 -0.00085 -0.00000 -0.00015 -0.00015 2.18120 A5 1.97065 -0.00083 -0.00000 0.00000 0.00000 1.97065 A6 2.13119 0.00167 0.00000 0.00014 0.00014 2.13134 A7 1.91596 0.00000 -0.00000 0.00001 0.00001 1.91597 A8 1.91404 -0.00000 0.00000 -0.00001 -0.00001 1.91403 A9 1.91404 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A10 1.92293 0.00000 -0.00000 0.00000 0.00000 1.92293 A11 1.92293 0.00000 -0.00000 -0.00000 -0.00000 1.92293 A12 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A13 2.22337 -0.00026 0.00000 -0.00025 -0.00025 2.22313 A14 1.90814 -0.00081 -0.00000 0.00009 0.00009 1.90823 A15 1.91596 0.00000 -0.00000 0.00001 0.00001 1.91597 A16 1.91403 -0.00000 0.00000 -0.00000 -0.00000 1.91403 A17 1.91404 -0.00000 0.00000 -0.00001 -0.00001 1.91403 A18 1.92293 -0.00000 -0.00000 -0.00000 -0.00000 1.92293 A19 1.92293 0.00000 -0.00000 0.00000 0.00000 1.92293 A20 1.87352 0.00000 0.00000 0.00000 0.00000 1.87352 A21 2.22336 -0.00026 0.00000 -0.00025 -0.00025 2.22312 A22 1.90814 -0.00081 -0.00000 0.00009 0.00009 1.90824 A23 3.16207 -0.00060 -0.00000 0.00002 0.00002 3.16208 A24 3.16209 -0.00060 -0.00000 0.00001 0.00001 3.16209 A25 3.14156 0.00000 -0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 0.00000 -0.00002 -0.00002 3.14160 D1 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.11498 -0.00000 -0.00000 -0.00002 -0.00002 2.11497 D3 -2.11499 -0.00000 0.00000 -0.00002 -0.00002 -2.11501 D4 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D5 -1.02663 0.00000 -0.00000 0.00003 0.00003 -1.02660 D6 1.02658 0.00000 0.00000 0.00002 0.00002 1.02660 D7 3.14159 0.00000 -0.00000 0.00002 0.00002 -3.14157 D8 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D9 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00000 D11 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 D12 2.11497 0.00000 -0.00000 0.00002 0.00002 2.11499 D13 -2.11501 0.00000 0.00000 0.00002 0.00002 -2.11499 D14 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D15 -1.02661 -0.00000 -0.00000 -0.00002 -0.00002 -1.02663 D16 1.02660 -0.00000 0.00000 -0.00003 -0.00003 1.02658 D17 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 -0.00000 0.00000 -0.00000 0.00003 0.00003 0.00002 D19 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D20 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D21 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D22 -0.00004 0.00000 -0.00000 0.00004 0.00004 -0.00000 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-2.128475D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.3 -DE/DX = -0.0071 ! ! R2 R(1,10) 1.4998 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2167 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3406 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4998 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2167 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3406 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.1006 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9828 -DE/DX = -0.0014 ! ! R13 R(9,14) 2.1007 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9828 -DE/DX = -0.0014 ! ! A1 A(10,1,14) 124.9819 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.9098 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.1083 -DE/DX = 0.0017 ! ! A4 A(3,2,7) 124.9819 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.9098 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.1083 -DE/DX = 0.0017 ! ! A7 A(2,3,4) 109.7765 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6663 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6662 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1758 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1759 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3445 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.39 -DE/DX = -0.0003 ! ! A14 A(2,8,9) 109.3284 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7765 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6661 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6664 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1758 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1759 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3445 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.3893 -DE/DX = -0.0003 ! ! A22 A(1,15,16) 109.3285 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.173 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.1742 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9982 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0001 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1796 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1801 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9987 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8216 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8187 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0013 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0006 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0012 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1786 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.181 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8202 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8201 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.001 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0003 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0009 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0009 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00839531 RMS(Int)= 0.00375478 Iteration 2 RMS(Cart)= 0.00001161 RMS(Int)= 0.00375477 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00375477 Iteration 1 RMS(Cart)= 0.00239288 RMS(Int)= 0.00107068 Iteration 2 RMS(Cart)= 0.00068230 RMS(Int)= 0.00117476 Iteration 3 RMS(Cart)= 0.00019458 RMS(Int)= 0.00123789 Iteration 4 RMS(Cart)= 0.00005549 RMS(Int)= 0.00125808 Iteration 5 RMS(Cart)= 0.00001583 RMS(Int)= 0.00126400 Iteration 6 RMS(Cart)= 0.00000451 RMS(Int)= 0.00126571 Iteration 7 RMS(Cart)= 0.00000129 RMS(Int)= 0.00126619 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00126633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009068 0.000015 -0.314970 2 6 0 0.009005 -0.000010 4.014991 3 6 0 0.049217 -0.000002 5.514287 4 1 0 -0.963003 0.000016 5.909207 5 1 0 0.591047 -0.879448 5.867250 6 1 0 0.591077 0.879428 5.867246 7 8 0 -1.004691 0.000004 3.336066 8 8 0 1.227904 -0.000003 3.451228 9 1 0 1.139696 0.000000 2.466320 10 6 0 -0.049304 -0.000002 -1.814266 11 1 0 0.962910 0.000008 -2.209203 12 1 0 -0.591142 -0.879452 -2.167210 13 1 0 -0.591168 0.879424 -2.167227 14 8 0 1.004638 0.000015 0.363939 15 8 0 -1.227958 0.000005 0.248814 16 1 0 -1.139741 0.000002 1.233722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.330000 0.000000 3 C 5.829549 1.499835 0.000000 4 H 6.296855 2.129050 1.086532 0.000000 5 H 6.273233 2.131443 1.091599 1.786139 0.000000 6 H 6.273224 2.131447 1.091600 1.786139 1.758876 7 O 3.784353 1.220049 2.419787 2.573479 3.118768 8 O 3.964133 1.342961 2.376029 3.292679 2.648806 9 H 3.009192 1.917510 3.237166 4.034206 3.555386 10 C 1.499835 5.829549 7.329215 7.777332 7.758168 11 H 2.129051 6.296867 7.777347 8.343724 8.132701 12 H 2.131446 6.273214 7.758150 8.132666 8.120968 13 H 2.131444 6.273232 7.758166 8.132676 8.309277 14 O 1.220049 3.784371 5.238216 5.884013 5.588465 15 O 1.342962 3.964110 5.418153 5.666591 5.970682 16 H 1.917516 3.009165 4.442618 4.678824 5.023807 6 7 8 9 10 6 H 0.000000 7 O 3.118772 0.000000 8 O 2.648790 2.235563 0.000000 9 H 3.555372 2.314055 0.988850 0.000000 10 C 7.758164 5.238194 5.418181 4.442650 0.000000 11 H 8.132691 5.884000 5.666630 4.678864 1.086532 12 H 8.309258 5.588426 5.970695 5.023827 1.091600 13 H 8.120988 5.588435 5.970716 5.023847 1.091599 14 O 5.588451 3.587609 3.095351 2.106714 2.419787 15 O 5.970682 3.095314 4.035680 3.243936 2.376032 16 H 5.023809 2.106676 3.243928 2.591357 3.237172 11 12 13 14 15 11 H 0.000000 12 H 1.786138 0.000000 13 H 1.786139 1.758876 0.000000 14 O 2.573481 3.118764 3.118775 0.000000 15 O 3.292682 2.648802 2.648799 2.235562 0.000000 16 H 4.034213 3.555382 3.555386 2.314062 0.988851 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6967537 0.7319683 0.6538600 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 366.2363629322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.89D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000786 0.000017 0.000000 Rot= 1.000000 -0.000001 0.000113 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.358229992 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001751283 -0.000003006 0.017480074 2 6 -0.001751387 0.000004123 -0.017479245 3 6 0.000146589 -0.000001141 -0.000721590 4 1 -0.000023611 -0.000000116 -0.000101777 5 1 -0.000007740 -0.000015222 -0.000069879 6 1 -0.000007776 0.000015083 -0.000070661 7 8 0.002375180 -0.000001533 0.004473216 8 8 -0.000224013 -0.000001229 -0.001768790 9 1 -0.000528964 0.000000072 0.005506689 10 6 -0.000146885 0.000000940 0.000721812 11 1 0.000023594 0.000000097 0.000101955 12 1 0.000007754 -0.000015105 0.000070582 13 1 0.000007721 0.000015244 0.000069933 14 8 -0.002374840 0.000000905 -0.004473004 15 8 0.000223641 0.000000623 0.001768389 16 1 0.000529453 0.000000265 -0.005507704 ------------------------------------------------------------------- Cartesian Forces: Max 0.017480074 RMS 0.003919004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012040122 RMS 0.001974304 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00836 0.01665 0.01883 Eigenvalues --- 0.02545 0.03040 0.03560 0.03667 0.03967 Eigenvalues --- 0.06187 0.06353 0.07399 0.07439 0.07572 Eigenvalues --- 0.07577 0.11136 0.11811 0.14847 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22216 Eigenvalues --- 0.23441 0.26514 0.30303 0.33010 0.34597 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40293 0.45092 0.52336 0.61654 0.85822 Eigenvalues --- 0.893651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91421866D-04 EMin= 7.43032290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00814898 RMS(Int)= 0.00002298 Iteration 2 RMS(Cart)= 0.00003076 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.18251 -0.01204 0.00000 0.00000 -0.00000 8.18251 R2 2.83428 -0.00096 0.00000 0.00004 0.00004 2.83432 R3 2.30556 -0.00395 0.00000 -0.00722 -0.00721 2.29834 R4 2.53783 -0.00189 0.00000 -0.00306 -0.00306 2.53477 R5 2.83428 -0.00096 0.00000 0.00005 0.00005 2.83432 R6 2.30556 -0.00395 0.00000 -0.00722 -0.00721 2.29834 R7 2.53783 -0.00189 0.00000 -0.00306 -0.00306 2.53477 R8 2.05325 -0.00001 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 3.98104 0.00090 0.00000 0.04649 0.04650 4.02754 R12 1.86865 -0.00454 0.00000 -0.01273 -0.01272 1.85594 R13 3.98111 0.00090 0.00000 0.04651 0.04652 4.02763 R14 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86866 -0.00454 0.00000 -0.01273 -0.01272 1.85594 A1 2.18775 -0.00106 0.00000 -0.00527 -0.00526 2.18248 A2 1.97720 -0.00136 0.00000 -0.00731 -0.00730 1.96990 A3 2.11824 0.00242 0.00000 0.01258 0.01257 2.13081 A4 2.18775 -0.00106 0.00000 -0.00527 -0.00526 2.18248 A5 1.97720 -0.00136 0.00000 -0.00731 -0.00730 1.96990 A6 2.11824 0.00242 0.00000 0.01258 0.01257 2.13081 A7 1.91597 -0.00013 0.00000 -0.00017 -0.00017 1.91580 A8 1.91403 -0.00006 0.00000 0.00010 0.00010 1.91412 A9 1.91403 -0.00006 0.00000 0.00009 0.00009 1.91413 A10 1.92293 0.00008 0.00000 -0.00002 -0.00002 1.92291 A11 1.92293 0.00008 0.00000 -0.00002 -0.00002 1.92291 A12 1.87352 0.00008 0.00000 0.00003 0.00003 1.87355 A13 2.22508 -0.00033 0.00000 0.00060 0.00060 2.22569 A14 1.91469 -0.00193 0.00000 -0.00784 -0.00783 1.90686 A15 1.91597 -0.00013 0.00000 -0.00017 -0.00017 1.91580 A16 1.91403 -0.00006 0.00000 0.00009 0.00009 1.91412 A17 1.91403 -0.00006 0.00000 0.00010 0.00010 1.91413 A18 1.92293 0.00009 0.00000 -0.00002 -0.00002 1.92291 A19 1.92293 0.00008 0.00000 -0.00002 -0.00002 1.92291 A20 1.87352 0.00008 0.00000 0.00003 0.00003 1.87355 A21 2.22507 -0.00033 0.00000 0.00060 0.00060 2.22567 A22 1.91470 -0.00193 0.00000 -0.00784 -0.00784 1.90686 A23 3.16676 -0.00016 0.00000 -0.00534 -0.00534 3.16142 A24 3.16677 -0.00016 0.00000 -0.00533 -0.00533 3.16145 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00002 D2 2.11497 -0.00001 0.00000 -0.00007 -0.00007 2.11490 D3 -2.11501 0.00001 0.00000 0.00008 0.00008 -2.11493 D4 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D5 -1.02660 -0.00001 0.00000 -0.00009 -0.00009 -1.02670 D6 1.02660 0.00001 0.00000 0.00006 0.00006 1.02666 D7 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D11 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D12 2.11499 -0.00001 0.00000 -0.00009 -0.00009 2.11490 D13 -2.11499 0.00001 0.00000 0.00006 0.00006 -2.11493 D14 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D15 -1.02663 -0.00001 0.00000 -0.00007 -0.00007 -1.02670 D16 1.02658 0.00001 0.00000 0.00008 0.00008 1.02666 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 D21 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D22 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000889 0.000300 NO Maximum Displacement 0.033839 0.001800 NO RMS Displacement 0.008161 0.001200 NO Predicted change in Energy=-1.966388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011915 -0.000004 -0.314957 2 6 0 0.011855 -0.000003 4.014977 3 6 0 0.049970 0.000013 5.514351 4 1 0 -0.962866 0.000042 5.907685 5 1 0 0.591216 -0.879447 5.868177 6 1 0 0.591263 0.879450 5.868159 7 8 0 -1.001277 -0.000002 3.342086 8 8 0 1.234139 -0.000020 3.462507 9 1 0 1.147380 -0.000035 2.484227 10 6 0 -0.050064 0.000012 -1.814331 11 1 0 0.962764 0.000042 -2.207687 12 1 0 -0.591317 -0.879448 -2.168144 13 1 0 -0.591364 0.879450 -2.168127 14 8 0 1.001232 -0.000003 0.357912 15 8 0 -1.234188 -0.000018 0.237540 16 1 0 -1.147409 -0.000029 1.215820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.329999 0.000000 3 C 5.829637 1.499859 0.000000 4 H 6.294886 2.128949 1.086531 0.000000 5 H 6.274419 2.131532 1.091599 1.786123 0.000000 6 H 6.274407 2.131533 1.091599 1.786124 1.758897 7 O 3.788509 1.216232 2.413267 2.565887 3.112972 8 O 3.977673 1.341344 2.369034 3.287207 2.640831 9 H 3.029752 1.905942 3.222726 4.021592 3.540310 10 C 1.499859 5.829637 7.329365 7.775779 7.759227 11 H 2.128950 6.294901 7.775800 8.340702 8.132104 12 H 2.131532 6.274410 7.759216 8.132070 8.122859 13 H 2.131534 6.274399 7.759200 8.132042 8.311100 14 O 1.216231 3.788535 5.243450 5.887076 5.595047 15 O 1.341344 3.977644 5.430819 5.676633 5.984109 16 H 1.905944 3.029715 4.462184 4.695493 5.043870 6 7 8 9 10 6 H 0.000000 7 O 3.112983 0.000000 8 O 2.640818 2.238658 0.000000 9 H 3.540304 2.313580 0.982119 0.000000 10 C 7.759211 5.243419 5.430855 4.462227 0.000000 11 H 8.132076 5.887057 5.676684 4.695545 1.086531 12 H 8.311100 5.595009 5.984138 5.043907 1.091599 13 H 8.122838 5.594990 5.984143 5.043919 1.091599 14 O 5.595028 3.593792 3.113319 2.131332 2.413267 15 O 5.984112 3.113270 4.061163 3.274060 2.369034 16 H 5.043880 2.131282 3.274046 2.622006 3.222728 11 12 13 14 15 11 H 0.000000 12 H 1.786123 0.000000 13 H 1.786124 1.758897 0.000000 14 O 2.565887 3.112972 3.112984 0.000000 15 O 3.287208 2.640833 2.640818 2.238658 0.000000 16 H 4.021595 3.540315 3.540306 2.313583 0.982121 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6817338 0.7299914 0.6520848 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 366.2307204122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.89D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001519 -0.000015 -0.000000 Rot= 1.000000 0.000001 -0.000218 0.000000 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.358426639 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023822 0.000000484 0.009963016 2 6 0.000023775 -0.000000109 -0.009962815 3 6 -0.000007019 0.000000050 0.000001529 4 1 -0.000000499 0.000000008 0.000001128 5 1 -0.000000346 0.000000105 -0.000001515 6 1 -0.000000348 -0.000000080 -0.000001474 7 8 -0.000028800 -0.000000152 0.000018617 8 8 -0.000042269 -0.000000326 0.000087537 9 1 0.000000200 0.000000537 -0.000051938 10 6 0.000006974 -0.000000140 -0.000001506 11 1 0.000000502 -0.000000017 -0.000001137 12 1 0.000000343 0.000000093 0.000001436 13 1 0.000000354 -0.000000101 0.000001548 14 8 0.000028980 -0.000000368 -0.000018355 15 8 0.000042231 -0.000000361 -0.000087040 16 1 -0.000000257 0.000000378 0.000050968 ------------------------------------------------------------------- Cartesian Forces: Max 0.009963016 RMS 0.002033813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007094010 RMS 0.001040596 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 22 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.97D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.0454D-01 2.2109D-01 Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00835 0.01679 0.01881 Eigenvalues --- 0.02555 0.03050 0.03561 0.03666 0.03968 Eigenvalues --- 0.06187 0.06385 0.07400 0.07440 0.07571 Eigenvalues --- 0.07576 0.11157 0.11811 0.14849 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22231 Eigenvalues --- 0.23461 0.26525 0.30314 0.33012 0.34598 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40418 0.45095 0.52367 0.61657 0.85884 Eigenvalues --- 0.893731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.26426283D-08 EMin= 7.43031851D-03 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00007618 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.18251 -0.00709 -0.00000 0.00000 0.00000 8.18251 R2 2.83432 -0.00000 0.00000 0.00003 0.00003 2.83435 R3 2.29834 -0.00077 -0.00000 0.00003 0.00003 2.29837 R4 2.53477 -0.00063 -0.00000 -0.00015 -0.00016 2.53462 R5 2.83432 -0.00000 0.00000 0.00003 0.00003 2.83435 R6 2.29834 -0.00077 -0.00000 0.00003 0.00003 2.29837 R7 2.53477 -0.00063 -0.00000 -0.00015 -0.00016 2.53462 R8 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 4.02754 -0.00140 0.00003 0.00014 0.00017 4.02771 R12 1.85594 -0.00135 -0.00001 0.00013 0.00013 1.85606 R13 4.02763 -0.00140 0.00003 0.00013 0.00016 4.02779 R14 2.05325 0.00000 -0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R17 1.85594 -0.00135 -0.00001 0.00013 0.00013 1.85607 A1 2.18248 -0.00084 -0.00000 -0.00014 -0.00014 2.18234 A2 1.96990 -0.00082 -0.00000 0.00000 -0.00000 1.96989 A3 2.13081 0.00166 0.00001 0.00013 0.00014 2.13095 A4 2.18248 -0.00084 -0.00000 -0.00014 -0.00014 2.18234 A5 1.96990 -0.00082 -0.00000 0.00000 -0.00000 1.96989 A6 2.13081 0.00166 0.00001 0.00014 0.00014 2.13095 A7 1.91580 0.00000 -0.00000 0.00001 0.00001 1.91581 A8 1.91412 -0.00000 0.00000 -0.00001 -0.00000 1.91412 A9 1.91413 -0.00000 0.00000 -0.00000 -0.00000 1.91412 A10 1.92291 0.00000 -0.00000 0.00000 0.00000 1.92291 A11 1.92291 0.00000 -0.00000 0.00000 0.00000 1.92291 A12 1.87355 0.00000 0.00000 -0.00000 0.00000 1.87355 A13 2.22569 -0.00025 0.00000 -0.00022 -0.00022 2.22546 A14 1.90686 -0.00081 -0.00001 0.00009 0.00008 1.90694 A15 1.91580 0.00000 -0.00000 0.00001 0.00001 1.91581 A16 1.91412 -0.00000 0.00000 -0.00000 -0.00000 1.91412 A17 1.91413 -0.00000 0.00000 -0.00001 -0.00001 1.91412 A18 1.92291 0.00000 -0.00000 0.00000 0.00000 1.92291 A19 1.92291 0.00000 -0.00000 0.00000 0.00000 1.92291 A20 1.87355 0.00000 0.00000 -0.00000 -0.00000 1.87355 A21 2.22567 -0.00025 0.00000 -0.00022 -0.00022 2.22545 A22 1.90686 -0.00081 -0.00001 0.00009 0.00009 1.90695 A23 3.16142 -0.00060 -0.00000 0.00000 -0.00000 3.16142 A24 3.16145 -0.00060 -0.00000 -0.00001 -0.00001 3.16144 A25 3.14156 0.00000 -0.00000 0.00003 0.00003 3.14159 A26 3.14162 -0.00000 0.00000 -0.00002 -0.00002 3.14160 D1 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D2 2.11490 0.00000 -0.00000 0.00000 0.00000 2.11490 D3 -2.11493 -0.00000 0.00000 -0.00000 -0.00000 -2.11494 D4 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 D5 -1.02670 0.00000 -0.00000 0.00000 0.00000 -1.02669 D6 1.02666 -0.00000 0.00000 -0.00000 -0.00000 1.02666 D7 -3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14158 D8 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D9 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00001 D12 2.11490 0.00000 -0.00000 0.00001 0.00001 2.11490 D13 -2.11493 -0.00000 0.00000 -0.00000 -0.00000 -2.11493 D14 3.14158 -0.00000 0.00000 -0.00000 -0.00000 3.14158 D15 -1.02670 0.00000 -0.00000 0.00000 0.00000 -1.02669 D16 1.02666 -0.00000 0.00000 -0.00000 -0.00000 1.02666 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D21 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D22 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000278 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.746582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.33 -DE/DX = -0.0071 ! ! R2 R(1,10) 1.4999 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2162 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3413 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2162 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3413 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.1313 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9821 -DE/DX = -0.0014 ! ! R13 R(9,14) 2.1313 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9821 -DE/DX = -0.0014 ! ! A1 A(10,1,14) 125.0471 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.8667 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.0862 -DE/DX = 0.0017 ! ! A4 A(3,2,7) 125.0471 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.8667 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0862 -DE/DX = 0.0017 ! ! A7 A(2,3,4) 109.7674 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6712 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6713 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1745 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1746 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3465 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.5225 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 109.2549 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7674 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6712 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6714 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1745 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1746 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3465 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.5216 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 109.255 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.1361 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.1376 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9982 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0009 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1746 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1767 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9989 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8255 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8231 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9997 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0005 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9999 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.001 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1746 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1767 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9991 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8253 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8233 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9998 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9997 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.001 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0012 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00840408 RMS(Int)= 0.00375340 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00375339 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00375339 Iteration 1 RMS(Cart)= 0.00239358 RMS(Int)= 0.00106951 Iteration 2 RMS(Cart)= 0.00068200 RMS(Int)= 0.00117344 Iteration 3 RMS(Cart)= 0.00019435 RMS(Int)= 0.00123642 Iteration 4 RMS(Cart)= 0.00005539 RMS(Int)= 0.00125655 Iteration 5 RMS(Cart)= 0.00001579 RMS(Int)= 0.00126245 Iteration 6 RMS(Cart)= 0.00000450 RMS(Int)= 0.00126414 Iteration 7 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126463 Iteration 8 RMS(Cart)= 0.00000037 RMS(Int)= 0.00126477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010284 0.000003 -0.329966 2 6 0 0.010223 0.000000 4.029986 3 6 0 0.050381 -0.000000 5.529320 4 1 0 -0.961916 0.000019 5.924042 5 1 0 0.592117 -0.879460 5.882393 6 1 0 0.592153 0.879437 5.882395 7 8 0 -1.002296 0.000005 3.350121 8 8 0 1.230269 -0.000001 3.466873 9 1 0 1.141656 -0.000003 2.482712 10 6 0 -0.050472 -0.000000 -1.829300 11 1 0 0.961817 0.000017 -2.224042 12 1 0 -0.592215 -0.879461 -2.182361 13 1 0 -0.592250 0.879436 -2.182366 14 8 0 1.002248 0.000005 0.349879 15 8 0 -1.230320 0.000003 0.233174 16 1 0 -1.141692 -0.000000 1.217335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.360000 0.000000 3 C 5.859600 1.499872 0.000000 4 H 6.325995 2.128967 1.086531 0.000000 5 H 6.303154 2.131540 1.091599 1.786123 0.000000 6 H 6.303155 2.131542 1.091599 1.786124 1.758897 7 O 3.811446 1.219595 2.420132 2.574238 3.118977 8 O 3.994365 1.343730 2.376095 3.292925 2.648665 9 H 3.039428 1.916819 3.236156 4.033332 3.554332 10 C 1.499873 5.859600 7.359311 7.806730 7.788234 11 H 2.128969 6.326010 7.806750 8.372098 8.162381 12 H 2.131541 6.303145 7.788222 8.162348 8.151252 13 H 2.131542 6.303150 7.788227 8.162345 8.338872 14 O 1.219595 3.811469 5.266181 5.910095 5.616972 15 O 1.343730 3.994337 5.448795 5.697194 6.000701 16 H 1.916826 3.039394 4.473730 4.710139 5.053941 6 7 8 9 10 6 H 0.000000 7 O 3.118987 0.000000 8 O 2.648652 2.235616 0.000000 9 H 3.554324 2.312775 0.988142 0.000000 10 C 7.788236 5.266153 5.448829 4.473769 0.000000 11 H 8.162375 5.910079 5.697243 4.710188 1.086531 12 H 8.338869 5.616937 6.000728 5.053974 1.091599 13 H 8.151269 5.616934 6.000740 5.053988 1.091599 14 O 5.616966 3.608275 3.125322 2.137384 2.420132 15 O 6.000710 3.125277 4.063411 3.269050 2.376097 16 H 5.053951 2.137336 3.269040 2.610528 3.236162 11 12 13 14 15 11 H 0.000000 12 H 1.786123 0.000000 13 H 1.786124 1.758897 0.000000 14 O 2.574239 3.118976 3.118988 0.000000 15 O 3.292928 2.648668 2.648654 2.235616 0.000000 16 H 4.033340 3.554336 3.554330 2.312782 0.988144 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6963473 0.7236031 0.6471716 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 365.3580538475 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.93D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000801 0.000010 0.000000 Rot= 1.000000 -0.000000 0.000115 0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.357668820 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001774575 0.000000187 0.017442999 2 6 -0.001774696 0.000000689 -0.017442188 3 6 0.000147392 -0.000000170 -0.000721131 4 1 -0.000023566 -0.000000016 -0.000101693 5 1 -0.000007678 -0.000015149 -0.000070182 6 1 -0.000007687 0.000015144 -0.000070286 7 8 0.002386155 -0.000000321 0.004496765 8 8 -0.000212143 -0.000000332 -0.001787140 9 1 -0.000529429 0.000000166 0.005537692 10 6 -0.000147686 -0.000000016 0.000721348 11 1 0.000023551 0.000000001 0.000101867 12 1 0.000007663 -0.000015156 0.000070221 13 1 0.000007664 0.000015176 0.000070221 14 8 -0.002385806 -0.000000166 -0.004496505 15 8 0.000211803 -0.000000229 0.001786767 16 1 0.000529888 0.000000191 -0.005538755 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442999 RMS 0.003916099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012012946 RMS 0.001972241 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00828 0.01665 0.01879 Eigenvalues --- 0.02552 0.03039 0.03560 0.03664 0.03967 Eigenvalues --- 0.06185 0.06370 0.07400 0.07440 0.07571 Eigenvalues --- 0.07576 0.11156 0.11812 0.14849 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22232 Eigenvalues --- 0.23451 0.26520 0.30314 0.33011 0.34598 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40423 0.45091 0.52340 0.61674 0.85833 Eigenvalues --- 0.893811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93437177D-04 EMin= 7.43030141D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00821209 RMS(Int)= 0.00002318 Iteration 2 RMS(Cart)= 0.00003114 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23921 -0.01201 0.00000 0.00000 -0.00000 8.23920 R2 2.83435 -0.00096 0.00000 0.00006 0.00006 2.83441 R3 2.30470 -0.00396 0.00000 -0.00720 -0.00719 2.29751 R4 2.53928 -0.00187 0.00000 -0.00315 -0.00314 2.53614 R5 2.83435 -0.00096 0.00000 0.00006 0.00006 2.83441 R6 2.30470 -0.00396 0.00000 -0.00720 -0.00719 2.29751 R7 2.53928 -0.00187 0.00000 -0.00315 -0.00314 2.53614 R8 2.05325 -0.00001 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.03898 0.00093 0.00000 0.04664 0.04665 4.08563 R12 1.86732 -0.00454 0.00000 -0.01262 -0.01261 1.85471 R13 4.03907 0.00093 0.00000 0.04666 0.04667 4.08574 R14 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86732 -0.00454 0.00000 -0.01262 -0.01261 1.85471 A1 2.18889 -0.00105 0.00000 -0.00537 -0.00536 2.18352 A2 1.97644 -0.00136 0.00000 -0.00730 -0.00729 1.96915 A3 2.11786 0.00241 0.00000 0.01267 0.01266 2.13052 A4 2.18889 -0.00105 0.00000 -0.00537 -0.00536 2.18352 A5 1.97644 -0.00136 0.00000 -0.00730 -0.00729 1.96915 A6 2.11786 0.00241 0.00000 0.01267 0.01266 2.13052 A7 1.91581 -0.00013 0.00000 -0.00016 -0.00016 1.91565 A8 1.91412 -0.00006 0.00000 0.00009 0.00009 1.91421 A9 1.91412 -0.00006 0.00000 0.00009 0.00009 1.91421 A10 1.92291 0.00008 0.00000 -0.00002 -0.00002 1.92289 A11 1.92291 0.00008 0.00000 -0.00002 -0.00002 1.92289 A12 1.87355 0.00008 0.00000 0.00003 0.00003 1.87358 A13 2.22738 -0.00032 0.00000 0.00062 0.00062 2.22800 A14 1.91342 -0.00194 0.00000 -0.00782 -0.00782 1.90560 A15 1.91581 -0.00013 0.00000 -0.00016 -0.00016 1.91565 A16 1.91412 -0.00006 0.00000 0.00009 0.00009 1.91421 A17 1.91412 -0.00006 0.00000 0.00009 0.00009 1.91421 A18 1.92291 0.00008 0.00000 -0.00002 -0.00002 1.92288 A19 1.92291 0.00008 0.00000 -0.00002 -0.00002 1.92289 A20 1.87355 0.00008 0.00000 0.00003 0.00003 1.87358 A21 2.22736 -0.00032 0.00000 0.00062 0.00062 2.22798 A22 1.91342 -0.00194 0.00000 -0.00783 -0.00782 1.90560 A23 3.16612 -0.00015 0.00000 -0.00547 -0.00546 3.16066 A24 3.16614 -0.00015 0.00000 -0.00545 -0.00545 3.16069 A25 3.14159 0.00000 0.00000 -0.00003 -0.00003 3.14156 A26 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 -0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11490 -0.00001 0.00000 -0.00009 -0.00009 2.11481 D3 -2.11494 0.00001 0.00000 0.00006 0.00006 -2.11488 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02669 -0.00001 0.00000 -0.00006 -0.00006 -1.02676 D6 1.02666 0.00001 0.00000 0.00008 0.00008 1.02674 D7 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.11490 -0.00001 0.00000 -0.00007 -0.00007 2.11483 D13 -2.11493 0.00001 0.00000 0.00008 0.00008 -2.11486 D14 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D15 -1.02669 -0.00001 0.00000 -0.00009 -0.00009 -1.02678 D16 1.02666 0.00001 0.00000 0.00005 0.00005 1.02671 D17 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 D19 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D20 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D21 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D22 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.003316 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.033918 0.001800 NO RMS Displacement 0.008225 0.001200 NO Predicted change in Energy=-1.976569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013235 0.000009 -0.329950 2 6 0 0.013177 -0.000018 4.029969 3 6 0 0.051118 0.000013 5.529394 4 1 0 -0.961822 0.000050 5.922459 5 1 0 0.592244 -0.879455 5.883379 6 1 0 0.592298 0.879461 5.883348 7 8 0 -0.998808 -0.000012 3.356154 8 8 0 1.236598 -0.000022 3.478261 9 1 0 1.149514 -0.000035 2.500660 10 6 0 -0.051215 0.000013 -1.829374 11 1 0 0.961715 0.000041 -2.222465 12 1 0 -0.592352 -0.879459 -2.183333 13 1 0 -0.592402 0.879456 -2.183326 14 8 0 0.998767 0.000001 0.343839 15 8 0 -1.236642 -0.000014 0.221790 16 1 0 -1.149536 -0.000030 1.199390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.359999 0.000000 3 C 5.859697 1.499905 0.000000 4 H 6.323958 2.128883 1.086530 0.000000 5 H 6.304405 2.131632 1.091598 1.786107 0.000000 6 H 6.304378 2.131637 1.091598 1.786108 1.758915 7 O 3.815588 1.215788 2.413570 2.566572 3.113155 8 O 4.008061 1.342067 2.369074 3.287425 2.640680 9 H 3.060121 1.905269 3.221754 4.020752 3.539310 10 C 1.499905 5.859697 7.359480 7.805135 7.789356 11 H 2.128883 6.323976 7.805159 8.368978 8.161785 12 H 2.131635 6.304380 7.789332 8.161735 8.153227 13 H 2.131635 6.304383 7.789326 8.161715 8.340796 14 O 1.215788 3.815618 5.271434 5.913114 5.623629 15 O 1.342067 4.008026 5.461592 5.707289 6.014302 16 H 1.905272 3.060078 4.493384 4.726798 5.074144 6 7 8 9 10 6 H 0.000000 7 O 3.113166 0.000000 8 O 2.640655 2.238739 0.000000 9 H 3.539291 2.312392 0.981471 0.000000 10 C 7.789327 5.271397 5.461634 4.493434 0.000000 11 H 8.161744 5.913091 5.707349 4.726858 1.086530 12 H 8.340776 5.623571 6.014326 5.074178 1.091599 13 H 8.153205 5.623563 6.014340 5.074200 1.091598 14 O 5.623595 3.614463 3.143431 2.162083 2.413570 15 O 6.014294 3.143374 4.089195 3.299544 2.369075 16 H 5.074145 2.162024 3.299528 2.641768 3.221758 11 12 13 14 15 11 H 0.000000 12 H 1.786107 0.000000 13 H 1.786108 1.758915 0.000000 14 O 2.566572 3.113151 3.113170 0.000000 15 O 3.287425 2.640673 2.640663 2.238739 0.000000 16 H 4.020756 3.539303 3.539303 2.312396 0.981473 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6811872 0.7216344 0.6454013 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 365.3566953184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.93D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001548 -0.000006 -0.000000 Rot= 1.000000 -0.000001 -0.000222 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.357866536 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014661 -0.000003562 0.009883245 2 6 0.000014604 0.000004085 -0.009883010 3 6 -0.000006636 -0.000001199 0.000001522 4 1 -0.000000464 -0.000000118 0.000001027 5 1 -0.000000295 0.000000010 -0.000000991 6 1 -0.000000344 -0.000000150 -0.000001815 7 8 -0.000027326 -0.000001552 0.000018271 8 8 -0.000040307 -0.000001435 0.000080378 9 1 0.000000902 0.000000423 -0.000045661 10 6 0.000006582 0.000001035 -0.000001494 11 1 0.000000466 0.000000105 -0.000001029 12 1 0.000000334 0.000000163 0.000001760 13 1 0.000000306 -0.000000003 0.000001041 14 8 0.000027513 0.000001041 -0.000018016 15 8 0.000040259 0.000000733 -0.000079923 16 1 -0.000000932 0.000000424 0.000044694 ------------------------------------------------------------------- Cartesian Forces: Max 0.009883245 RMS 0.002017503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007041387 RMS 0.001032708 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 23 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-1.98D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.0454D-01 2.2174D-01 Trust test= 1.00D+00 RLast= 7.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00827 0.01679 0.01878 Eigenvalues --- 0.02562 0.03049 0.03561 0.03663 0.03968 Eigenvalues --- 0.06185 0.06402 0.07401 0.07440 0.07571 Eigenvalues --- 0.07575 0.11175 0.11812 0.14851 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22245 Eigenvalues --- 0.23471 0.26530 0.30323 0.33013 0.34598 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40539 0.45094 0.52371 0.61676 0.85898 Eigenvalues --- 0.893901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.64944021D-08 EMin= 7.43029679D-03 Quartic linear search produced a step of 0.00113. Iteration 1 RMS(Cart)= 0.00006920 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.23920 -0.00704 -0.00000 0.00000 0.00000 8.23921 R2 2.83441 -0.00000 0.00000 0.00003 0.00003 2.83444 R3 2.29751 -0.00077 -0.00001 0.00003 0.00002 2.29753 R4 2.53614 -0.00062 -0.00000 -0.00014 -0.00015 2.53599 R5 2.83441 -0.00000 0.00000 0.00003 0.00003 2.83443 R6 2.29751 -0.00077 -0.00001 0.00003 0.00002 2.29753 R7 2.53614 -0.00062 -0.00000 -0.00014 -0.00015 2.53599 R8 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 4.08563 -0.00139 0.00005 0.00013 0.00019 4.08582 R12 1.85471 -0.00134 -0.00001 0.00012 0.00011 1.85482 R13 4.08574 -0.00139 0.00005 0.00013 0.00018 4.08592 R14 2.05325 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.85471 -0.00135 -0.00001 0.00012 0.00011 1.85482 A1 2.18352 -0.00083 -0.00001 -0.00013 -0.00014 2.18339 A2 1.96915 -0.00082 -0.00001 0.00000 -0.00001 1.96914 A3 2.13052 0.00165 0.00001 0.00013 0.00014 2.13066 A4 2.18352 -0.00083 -0.00001 -0.00013 -0.00014 2.18339 A5 1.96915 -0.00082 -0.00001 0.00000 -0.00001 1.96914 A6 2.13052 0.00165 0.00001 0.00013 0.00014 2.13066 A7 1.91565 0.00000 -0.00000 0.00001 0.00001 1.91566 A8 1.91421 -0.00000 0.00000 0.00000 0.00000 1.91421 A9 1.91421 -0.00000 0.00000 -0.00001 -0.00001 1.91421 A10 1.92289 -0.00000 -0.00000 -0.00000 -0.00000 1.92288 A11 1.92289 0.00000 -0.00000 0.00000 0.00000 1.92289 A12 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A13 2.22800 -0.00024 0.00000 -0.00020 -0.00020 2.22780 A14 1.90560 -0.00081 -0.00001 0.00008 0.00008 1.90568 A15 1.91565 0.00000 -0.00000 0.00001 0.00001 1.91566 A16 1.91421 -0.00000 0.00000 -0.00001 -0.00001 1.91420 A17 1.91421 -0.00000 0.00000 -0.00000 -0.00000 1.91421 A18 1.92288 0.00000 -0.00000 0.00000 0.00000 1.92288 A19 1.92289 0.00000 -0.00000 -0.00000 -0.00000 1.92289 A20 1.87358 0.00000 0.00000 -0.00000 -0.00000 1.87358 A21 2.22798 -0.00024 0.00000 -0.00020 -0.00020 2.22778 A22 1.90560 -0.00081 -0.00001 0.00009 0.00008 1.90568 A23 3.16066 -0.00060 -0.00001 -0.00001 -0.00002 3.16064 A24 3.16069 -0.00060 -0.00001 -0.00002 -0.00003 3.16066 A25 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 A26 3.14162 -0.00000 0.00000 -0.00002 -0.00002 3.14160 D1 -0.00003 0.00000 -0.00000 0.00003 0.00003 -0.00001 D2 2.11481 0.00000 -0.00000 0.00003 0.00003 2.11484 D3 -2.11488 0.00000 0.00000 0.00002 0.00002 -2.11486 D4 3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14156 D5 -1.02676 -0.00000 -0.00000 -0.00003 -0.00003 -1.02678 D6 1.02674 -0.00000 0.00000 -0.00003 -0.00003 1.02670 D7 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D8 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 D9 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 2.11483 -0.00000 -0.00000 -0.00002 -0.00002 2.11481 D13 -2.11486 -0.00000 0.00000 -0.00003 -0.00003 -2.11488 D14 3.14156 0.00000 -0.00000 0.00003 0.00003 3.14159 D15 -1.02678 0.00000 -0.00000 0.00003 0.00003 -1.02675 D16 1.02671 0.00000 0.00000 0.00003 0.00003 1.02674 D17 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D18 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D20 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00001 D21 -0.00003 0.00000 -0.00000 0.00004 0.00004 0.00001 D22 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.445456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.36 -DE/DX = -0.007 ! ! R2 R(1,10) 1.4999 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2158 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3421 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.4999 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2158 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3421 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.162 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9815 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.1621 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9815 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 125.1066 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.8238 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.0697 -DE/DX = 0.0017 ! ! A4 A(3,2,7) 125.1066 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.8238 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0696 -DE/DX = 0.0017 ! ! A7 A(2,3,4) 109.7589 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.676 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6764 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1732 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1733 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3482 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.6548 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 109.1828 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7589 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6762 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6762 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1731 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1733 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3482 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.6537 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 109.183 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.0924 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.0941 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9982 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0017 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0019 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1697 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1738 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9995 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8289 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8276 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.001 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0005 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0009 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0005 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1711 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1724 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9981 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8304 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8261 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0008 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0008 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0005 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0009 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0014 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00841316 RMS(Int)= 0.00375198 Iteration 2 RMS(Cart)= 0.00001220 RMS(Int)= 0.00375198 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00375198 Iteration 1 RMS(Cart)= 0.00239431 RMS(Int)= 0.00106831 Iteration 2 RMS(Cart)= 0.00068170 RMS(Int)= 0.00117208 Iteration 3 RMS(Cart)= 0.00019412 RMS(Int)= 0.00123491 Iteration 4 RMS(Cart)= 0.00005528 RMS(Int)= 0.00125498 Iteration 5 RMS(Cart)= 0.00001574 RMS(Int)= 0.00126086 Iteration 6 RMS(Cart)= 0.00000448 RMS(Int)= 0.00126254 Iteration 7 RMS(Cart)= 0.00000128 RMS(Int)= 0.00126302 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00126316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011579 -0.000013 -0.344960 2 6 0 0.011520 0.000015 4.044979 3 6 0 0.051543 0.000002 5.544363 4 1 0 -0.960848 0.000020 5.938842 5 1 0 0.593170 -0.879471 5.897571 6 1 0 0.593209 0.879444 5.897584 7 8 0 -0.999865 0.000009 3.364215 8 8 0 1.232694 0.000001 3.482600 9 1 0 1.143746 -0.000006 2.499135 10 6 0 -0.051637 0.000001 -1.844344 11 1 0 0.960744 0.000027 -2.238847 12 1 0 -0.593271 -0.879468 -2.197550 13 1 0 -0.593314 0.879447 -2.197539 14 8 0 0.999821 -0.000005 0.335780 15 8 0 -1.232740 -0.000001 0.217450 16 1 0 -1.143775 -0.000002 1.200915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.390000 0.000000 3 C 5.889661 1.499918 0.000000 4 H 6.355099 2.128900 1.086530 0.000000 5 H 6.333116 2.131644 1.091598 1.786107 0.000000 6 H 6.333132 2.131643 1.091598 1.786108 1.758915 7 O 3.838579 1.219155 2.420435 2.574923 3.119156 8 O 4.024728 1.344447 2.376128 3.293137 2.648499 9 H 3.069797 1.916134 3.235169 4.032480 3.553302 10 C 1.499919 5.889661 7.389428 7.836112 7.818343 11 H 2.128902 6.355116 7.836135 8.400424 8.192065 12 H 2.131642 6.333122 7.818342 8.192038 8.181602 13 H 2.131647 6.333109 7.818333 8.192019 8.368533 14 O 1.219154 3.838606 5.294202 5.936205 5.645560 15 O 1.344448 4.024694 5.479543 5.727849 6.030853 16 H 1.916141 3.069757 4.504923 4.741457 5.084193 6 7 8 9 10 6 H 0.000000 7 O 3.119174 0.000000 8 O 2.648491 2.235696 0.000000 9 H 3.553304 2.311586 0.987479 0.000000 10 C 7.818356 5.294169 5.479584 4.504970 0.000000 11 H 8.192067 5.936185 5.727907 4.741516 1.086530 12 H 8.368553 5.645532 6.030897 5.084243 1.091598 13 H 8.181617 5.645512 6.030897 5.084247 1.091598 14 O 5.645567 3.629072 3.155425 2.168138 2.420435 15 O 6.030873 3.155371 4.091403 3.294507 2.376131 16 H 5.084214 2.168082 3.294495 2.630233 3.235176 11 12 13 14 15 11 H 0.000000 12 H 1.786107 0.000000 13 H 1.786108 1.758915 0.000000 14 O 2.574924 3.119159 3.119170 0.000000 15 O 3.293140 2.648510 2.648484 2.235695 0.000000 16 H 4.032488 3.553319 3.553298 2.311593 0.987481 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6958021 0.7153558 0.6405598 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 364.4906090676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.97D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000815 -0.000000 0.000000 Rot= 1.000000 0.000001 0.000117 0.000001 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.357113364 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001797078 0.000004594 0.017364405 2 6 -0.001797213 -0.000004007 -0.017363622 3 6 0.000148045 0.000001170 -0.000720746 4 1 -0.000023471 0.000000122 -0.000101639 5 1 -0.000007665 -0.000015026 -0.000070639 6 1 -0.000007631 0.000015205 -0.000069814 7 8 0.002396808 0.000001320 0.004518519 8 8 -0.000200928 0.000000896 -0.001804723 9 1 -0.000530311 0.000000293 0.005565950 10 6 -0.000148333 -0.000001316 0.000720956 11 1 0.000023457 -0.000000131 0.000101806 12 1 0.000007606 -0.000015209 0.000069769 13 1 0.000007654 0.000015059 0.000070659 14 8 -0.002396451 -0.000001662 -0.004518228 15 8 0.000200624 -0.000001397 0.001804388 16 1 0.000530732 0.000000089 -0.005567040 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364405 RMS 0.003905259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011956362 RMS 0.001966232 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00820 0.01665 0.01876 Eigenvalues --- 0.02559 0.03038 0.03560 0.03661 0.03967 Eigenvalues --- 0.06183 0.06387 0.07401 0.07440 0.07571 Eigenvalues --- 0.07575 0.11174 0.11812 0.14851 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22246 Eigenvalues --- 0.23461 0.26525 0.30323 0.33012 0.34599 Eigenvalues --- 0.34632 0.34649 0.34695 0.35176 0.35247 Eigenvalues --- 0.40545 0.45090 0.52344 0.61693 0.85847 Eigenvalues --- 0.893971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95178803D-04 EMin= 7.43027533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00827333 RMS(Int)= 0.00002337 Iteration 2 RMS(Cart)= 0.00003150 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.29590 -0.01196 0.00000 0.00000 -0.00000 8.29590 R2 2.83444 -0.00096 0.00000 0.00008 0.00008 2.83451 R3 2.30387 -0.00396 0.00000 -0.00718 -0.00717 2.29669 R4 2.54064 -0.00186 0.00000 -0.00323 -0.00322 2.53742 R5 2.83443 -0.00096 0.00000 0.00008 0.00008 2.83451 R6 2.30387 -0.00396 0.00000 -0.00718 -0.00717 2.29669 R7 2.54064 -0.00186 0.00000 -0.00322 -0.00322 2.53742 R8 2.05324 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.09708 0.00095 0.00000 0.04678 0.04679 4.14387 R12 1.86607 -0.00454 0.00000 -0.01251 -0.01250 1.85356 R13 4.09719 0.00095 0.00000 0.04680 0.04681 4.14400 R14 2.05325 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86607 -0.00454 0.00000 -0.01251 -0.01250 1.85357 A1 2.18993 -0.00104 0.00000 -0.00546 -0.00546 2.18447 A2 1.97568 -0.00135 0.00000 -0.00728 -0.00728 1.96840 A3 2.11758 0.00239 0.00000 0.01275 0.01274 2.13031 A4 2.18993 -0.00104 0.00000 -0.00546 -0.00546 2.18447 A5 1.97568 -0.00135 0.00000 -0.00728 -0.00728 1.96840 A6 2.11758 0.00239 0.00000 0.01275 0.01273 2.13031 A7 1.91566 -0.00013 0.00000 -0.00015 -0.00015 1.91552 A8 1.91421 -0.00006 0.00000 0.00008 0.00008 1.91429 A9 1.91421 -0.00006 0.00000 0.00009 0.00009 1.91429 A10 1.92288 0.00008 0.00000 -0.00002 -0.00002 1.92286 A11 1.92289 0.00008 0.00000 -0.00002 -0.00002 1.92286 A12 1.87358 0.00008 0.00000 0.00003 0.00003 1.87361 A13 2.22967 -0.00032 0.00000 0.00064 0.00064 2.23031 A14 1.91217 -0.00194 0.00000 -0.00780 -0.00780 1.90437 A15 1.91566 -0.00013 0.00000 -0.00015 -0.00015 1.91552 A16 1.91420 -0.00006 0.00000 0.00009 0.00009 1.91429 A17 1.91421 -0.00006 0.00000 0.00008 0.00008 1.91429 A18 1.92288 0.00008 0.00000 -0.00002 -0.00002 1.92286 A19 1.92289 0.00008 0.00000 -0.00002 -0.00002 1.92286 A20 1.87358 0.00008 0.00000 0.00003 0.00003 1.87361 A21 2.22965 -0.00032 0.00000 0.00064 0.00064 2.23029 A22 1.91218 -0.00194 0.00000 -0.00781 -0.00780 1.90437 A23 3.16536 -0.00014 0.00000 -0.00559 -0.00558 3.15978 A24 3.16538 -0.00014 0.00000 -0.00557 -0.00557 3.15981 A25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 A26 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11484 -0.00001 0.00000 -0.00009 -0.00009 2.11475 D3 -2.11486 0.00001 0.00000 0.00005 0.00005 -2.11481 D4 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D5 -1.02678 -0.00001 0.00000 -0.00005 -0.00005 -1.02684 D6 1.02670 0.00001 0.00000 0.00008 0.00008 1.02679 D7 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00000 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D11 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D12 2.11481 -0.00001 0.00000 -0.00006 -0.00006 2.11476 D13 -2.11488 0.00001 0.00000 0.00008 0.00008 -2.11481 D14 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D15 -1.02675 -0.00001 0.00000 -0.00009 -0.00009 -1.02684 D16 1.02674 0.00001 0.00000 0.00005 0.00005 1.02678 D17 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D19 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.003330 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.033994 0.001800 NO RMS Displacement 0.008286 0.001200 NO Predicted change in Energy=-1.985373D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014630 -0.000003 -0.344942 2 6 0 0.014574 -0.000006 4.044960 3 6 0 0.052263 0.000014 5.544445 4 1 0 -0.960797 0.000049 5.937199 5 1 0 0.593257 -0.879465 5.898603 6 1 0 0.593313 0.879466 5.898582 7 8 0 -0.996300 -0.000008 3.370253 8 8 0 1.239115 -0.000019 3.494091 9 1 0 1.151775 -0.000035 2.517124 10 6 0 -0.052363 0.000013 -1.844426 11 1 0 0.960685 0.000047 -2.237210 12 1 0 -0.593368 -0.879467 -2.198566 13 1 0 -0.593424 0.879465 -2.198549 14 8 0 0.996264 -0.000007 0.329735 15 8 0 -1.239155 -0.000015 0.205964 16 1 0 -1.151789 -0.000029 1.182930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.389999 0.000000 3 C 5.889767 1.499958 0.000000 4 H 6.352994 2.128830 1.086530 0.000000 5 H 6.334417 2.131740 1.091598 1.786091 0.000000 6 H 6.334402 2.131742 1.091598 1.786092 1.758931 7 O 3.842701 1.215358 2.413834 2.567191 3.113309 8 O 4.038570 1.342743 2.369086 3.287612 2.640499 9 H 3.090618 1.904602 3.220807 4.019934 3.538324 10 C 1.499959 5.889767 7.389612 7.834471 7.819515 11 H 2.128830 6.353014 7.834500 8.397205 8.191459 12 H 2.131741 6.334403 7.819498 8.191412 8.183656 13 H 2.131742 6.334393 7.819482 8.191382 8.370539 14 O 1.215358 3.842735 5.299466 5.939170 5.652270 15 O 1.342743 4.038531 5.492463 5.737991 6.044610 16 H 1.904606 3.090570 4.524661 4.758104 5.104524 6 7 8 9 10 6 H 0.000000 7 O 3.113325 0.000000 8 O 2.640479 2.238843 0.000000 9 H 3.538313 2.311289 0.980863 0.000000 10 C 7.819496 5.299424 5.492511 4.524718 0.000000 11 H 8.191425 5.939144 5.738060 4.758173 1.086530 12 H 8.370536 5.652217 6.044648 5.104572 1.091598 13 H 8.183635 5.652198 6.044654 5.104587 1.091598 14 O 5.652248 3.635253 3.173661 2.192910 2.413834 15 O 6.044612 3.173595 4.117475 3.325358 2.369087 16 H 5.104534 2.192843 3.325340 2.662045 3.220811 11 12 13 14 15 11 H 0.000000 12 H 1.786091 0.000000 13 H 1.786092 1.758931 0.000000 14 O 2.567191 3.113308 3.113326 0.000000 15 O 3.287612 2.640500 2.640480 2.238843 0.000000 16 H 4.019938 3.538327 3.538316 2.311293 0.980865 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6805197 0.7133971 0.6387961 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 364.4936645736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 1.97D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001577 -0.000004 -0.000000 Rot= 1.000000 -0.000001 -0.000226 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.357312002 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005633 -0.000000333 0.009767232 2 6 0.000005566 0.000000674 -0.009766979 3 6 -0.000006246 -0.000000203 0.000001492 4 1 -0.000000523 -0.000000018 0.000000953 5 1 -0.000000297 0.000000042 -0.000001224 6 1 -0.000000314 -0.000000049 -0.000001373 7 8 -0.000025875 -0.000000366 0.000017836 8 8 -0.000038400 -0.000000502 0.000073892 9 1 0.000001597 0.000000453 -0.000040148 10 6 0.000006188 0.000000073 -0.000001463 11 1 0.000000525 0.000000010 -0.000000953 12 1 0.000000302 0.000000067 0.000001334 13 1 0.000000310 -0.000000029 0.000001257 14 8 0.000026065 -0.000000034 -0.000017597 15 8 0.000038351 -0.000000121 -0.000073464 16 1 -0.000001615 0.000000336 0.000039204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009767232 RMS 0.001993802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962673 RMS 0.001020995 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 24 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 5.0454D-01 2.2232D-01 Trust test= 1.00D+00 RLast= 7.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00819 0.01679 0.01874 Eigenvalues --- 0.02569 0.03048 0.03561 0.03660 0.03968 Eigenvalues --- 0.06185 0.06419 0.07402 0.07441 0.07570 Eigenvalues --- 0.07575 0.11193 0.11813 0.14852 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22259 Eigenvalues --- 0.23481 0.26535 0.30332 0.33014 0.34599 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40651 0.45093 0.52378 0.61695 0.85915 Eigenvalues --- 0.894061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.06456636D-08 EMin= 7.43027047D-03 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00006112 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.29590 -0.00696 -0.00000 0.00000 0.00000 8.29590 R2 2.83451 -0.00000 0.00000 0.00003 0.00003 2.83454 R3 2.29669 -0.00076 -0.00001 0.00003 0.00002 2.29671 R4 2.53742 -0.00060 -0.00000 -0.00013 -0.00014 2.53728 R5 2.83451 -0.00000 0.00000 0.00003 0.00003 2.83454 R6 2.29669 -0.00076 -0.00001 0.00003 0.00002 2.29671 R7 2.53742 -0.00060 -0.00000 -0.00014 -0.00014 2.53728 R8 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 4.14387 -0.00137 0.00007 0.00013 0.00020 4.14407 R12 1.85356 -0.00133 -0.00002 0.00011 0.00010 1.85366 R13 4.14400 -0.00137 0.00007 0.00012 0.00020 4.14420 R14 2.05324 0.00000 -0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.85357 -0.00133 -0.00002 0.00011 0.00010 1.85366 A1 2.18447 -0.00082 -0.00001 -0.00012 -0.00013 2.18434 A2 1.96840 -0.00081 -0.00001 0.00000 -0.00001 1.96839 A3 2.13031 0.00163 0.00002 0.00012 0.00014 2.13045 A4 2.18447 -0.00082 -0.00001 -0.00012 -0.00013 2.18434 A5 1.96840 -0.00081 -0.00001 0.00000 -0.00001 1.96839 A6 2.13031 0.00163 0.00002 0.00012 0.00014 2.13045 A7 1.91552 0.00000 -0.00000 0.00001 0.00001 1.91552 A8 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91429 A9 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91429 A10 1.92286 0.00000 -0.00000 -0.00000 -0.00000 1.92286 A11 1.92286 0.00000 -0.00000 0.00000 -0.00000 1.92286 A12 1.87361 0.00000 0.00000 -0.00000 -0.00000 1.87360 A13 2.23031 -0.00023 0.00000 -0.00017 -0.00017 2.23014 A14 1.90437 -0.00080 -0.00001 0.00008 0.00007 1.90444 A15 1.91552 0.00000 -0.00000 0.00001 0.00001 1.91553 A16 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91429 A17 1.91429 -0.00000 0.00000 -0.00000 -0.00000 1.91429 A18 1.92286 0.00000 -0.00000 -0.00000 -0.00000 1.92286 A19 1.92286 0.00000 -0.00000 -0.00000 -0.00000 1.92286 A20 1.87361 0.00000 0.00000 -0.00000 -0.00000 1.87360 A21 2.23029 -0.00023 0.00000 -0.00017 -0.00017 2.23011 A22 1.90437 -0.00080 -0.00001 0.00009 0.00007 1.90445 A23 3.15978 -0.00060 -0.00001 -0.00003 -0.00004 3.15974 A24 3.15981 -0.00060 -0.00001 -0.00003 -0.00004 3.15977 A25 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 A26 3.14162 -0.00000 0.00000 -0.00002 -0.00002 3.14160 D1 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00002 D2 2.11475 0.00000 -0.00000 0.00001 0.00001 2.11476 D3 -2.11481 -0.00000 0.00000 0.00000 0.00000 -2.11481 D4 3.14157 -0.00000 0.00000 -0.00000 -0.00000 3.14157 D5 -1.02684 0.00000 -0.00000 -0.00000 -0.00000 -1.02684 D6 1.02679 -0.00000 0.00000 -0.00001 -0.00001 1.02678 D7 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D8 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D9 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D10 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D12 2.11476 0.00000 -0.00000 0.00000 0.00000 2.11476 D13 -2.11481 -0.00000 0.00000 -0.00000 -0.00000 -2.11481 D14 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14157 D15 -1.02684 0.00000 -0.00000 0.00001 0.00001 -1.02683 D16 1.02678 -0.00000 0.00000 0.00000 0.00000 1.02678 D17 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D19 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D20 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D21 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D22 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000244 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.166847D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.39 -DE/DX = -0.007 ! ! R2 R(1,10) 1.5 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2154 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3427 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.5 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2154 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3427 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.1928 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9809 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.1929 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9809 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 125.1609 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.7812 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.058 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 125.1609 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.7812 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0579 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.751 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6808 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.681 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1718 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1719 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3497 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.7872 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 109.1124 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.751 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6808 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.681 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1718 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.172 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3497 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.7859 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 109.1125 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 181.0421 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 181.044 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9982 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0015 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1663 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1697 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9986 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8335 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8304 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0002 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9998 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1666 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1695 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9985 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8336 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8303 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0002 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9998 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0004 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0006 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00842255 RMS(Int)= 0.00375053 Iteration 2 RMS(Cart)= 0.00001250 RMS(Int)= 0.00375053 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00375053 Iteration 1 RMS(Cart)= 0.00239509 RMS(Int)= 0.00106708 Iteration 2 RMS(Cart)= 0.00068140 RMS(Int)= 0.00117068 Iteration 3 RMS(Cart)= 0.00019389 RMS(Int)= 0.00123336 Iteration 4 RMS(Cart)= 0.00005517 RMS(Int)= 0.00125337 Iteration 5 RMS(Cart)= 0.00001570 RMS(Int)= 0.00125922 Iteration 6 RMS(Cart)= 0.00000447 RMS(Int)= 0.00126090 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00126138 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00126152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012949 -0.000002 -0.359953 2 6 0 0.012892 0.000002 4.059971 3 6 0 0.052702 0.000003 5.559415 4 1 0 -0.959799 0.000028 5.953609 5 1 0 0.594204 -0.879477 5.912794 6 1 0 0.594251 0.879454 5.912794 7 8 0 -0.997394 0.000001 3.378342 8 8 0 1.235177 -0.000002 3.498405 9 1 0 1.145962 -0.000008 2.515588 10 6 0 -0.052800 0.000003 -1.859396 11 1 0 0.959690 0.000028 -2.253618 12 1 0 -0.594312 -0.879476 -2.212761 13 1 0 -0.594358 0.879454 -2.212758 14 8 0 0.997356 -0.000002 0.321648 15 8 0 -1.235219 0.000000 0.201649 16 1 0 -1.145983 -0.000005 1.184466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.420000 0.000000 3 C 5.919732 1.499972 0.000000 4 H 6.384166 2.128847 1.086530 0.000000 5 H 6.363133 2.131750 1.091598 1.786091 0.000000 6 H 6.363134 2.131751 1.091598 1.786092 1.758931 7 O 3.865744 1.218728 2.420699 2.575541 3.119313 8 O 4.055211 1.345116 2.376134 3.293319 2.648320 9 H 3.100292 1.915455 3.234208 4.031651 3.552310 10 C 1.499973 5.919732 7.419561 7.865474 7.848505 11 H 2.128849 6.384187 7.865502 8.428701 8.221764 12 H 2.131750 6.363124 7.848493 8.221721 8.212017 13 H 2.131752 6.363123 7.848491 8.221708 8.398281 14 O 1.218727 3.865776 5.322271 5.962334 5.674233 15 O 1.345117 4.055173 5.510390 5.758549 6.061142 16 H 1.915462 3.100246 4.536191 4.772776 5.114569 6 7 8 9 10 6 H 0.000000 7 O 3.119329 0.000000 8 O 2.648302 2.235797 0.000000 9 H 3.552301 2.310481 0.986857 0.000000 10 C 7.848506 5.322232 5.510437 4.536245 0.000000 11 H 8.221753 5.962311 5.758616 4.772843 1.086530 12 H 8.398283 5.674186 6.061181 5.114617 1.091598 13 H 8.212027 5.674177 6.061190 5.114629 1.091598 14 O 5.674226 3.649987 3.185646 2.198967 2.420699 15 O 6.061152 3.185583 4.119642 3.320291 2.376136 16 H 5.114582 2.198903 3.320277 2.650453 3.234214 11 12 13 14 15 11 H 0.000000 12 H 1.786091 0.000000 13 H 1.786092 1.758931 0.000000 14 O 2.575542 3.119313 3.119329 0.000000 15 O 3.293321 2.648324 2.648303 2.235797 0.000000 16 H 4.031660 3.552318 3.552305 2.310488 0.986859 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6951359 0.7072261 0.6340253 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 363.6340511945 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.01D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000829 0.000007 0.000000 Rot= 1.000000 0.000000 0.000119 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.356565505 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001818746 0.000000943 0.017250083 2 6 -0.001818895 -0.000000267 -0.017249321 3 6 0.000148661 0.000000067 -0.000720445 4 1 -0.000023454 0.000000010 -0.000101561 5 1 -0.000007627 -0.000015087 -0.000070245 6 1 -0.000007629 0.000015126 -0.000070176 7 8 0.002407144 0.000000041 0.004538672 8 8 -0.000190363 -0.000000109 -0.001821487 9 1 -0.000531605 0.000000221 0.005591619 10 6 -0.000148945 -0.000000274 0.000720648 11 1 0.000023442 -0.000000023 0.000101722 12 1 0.000007602 -0.000015129 0.000070115 13 1 0.000007620 0.000015119 0.000070281 14 8 -0.002406776 -0.000000387 -0.004538363 15 8 0.000190091 -0.000000441 0.001821190 16 1 0.000531989 0.000000190 -0.005592730 ------------------------------------------------------------------- Cartesian Forces: Max 0.017250083 RMS 0.003887604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011874321 RMS 0.001956818 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00812 0.01665 0.01872 Eigenvalues --- 0.02566 0.03037 0.03560 0.03658 0.03966 Eigenvalues --- 0.06183 0.06404 0.07402 0.07441 0.07570 Eigenvalues --- 0.07575 0.11192 0.11813 0.14852 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22260 Eigenvalues --- 0.23471 0.26531 0.30331 0.33013 0.34599 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40657 0.45089 0.52351 0.61712 0.85864 Eigenvalues --- 0.894131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96649365D-04 EMin= 7.43024302D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00833223 RMS(Int)= 0.00002354 Iteration 2 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.01187 0.00000 0.00000 -0.00000 8.35259 R2 2.83454 -0.00096 0.00000 0.00009 0.00009 2.83463 R3 2.30306 -0.00396 0.00000 -0.00716 -0.00715 2.29591 R4 2.54190 -0.00184 0.00000 -0.00330 -0.00329 2.53861 R5 2.83454 -0.00096 0.00000 0.00009 0.00009 2.83462 R6 2.30306 -0.00396 0.00000 -0.00716 -0.00715 2.29591 R7 2.54190 -0.00184 0.00000 -0.00330 -0.00329 2.53861 R8 2.05324 -0.00001 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.15532 0.00099 0.00000 0.04691 0.04692 4.20224 R12 1.86489 -0.00454 0.00000 -0.01242 -0.01241 1.85248 R13 4.15545 0.00098 0.00000 0.04693 0.04694 4.20238 R14 2.05324 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86489 -0.00454 0.00000 -0.01242 -0.01241 1.85249 A1 2.19088 -0.00103 0.00000 -0.00555 -0.00554 2.18533 A2 1.97493 -0.00134 0.00000 -0.00727 -0.00726 1.96767 A3 2.11738 0.00237 0.00000 0.01282 0.01280 2.13018 A4 2.19088 -0.00103 0.00000 -0.00555 -0.00554 2.18533 A5 1.97493 -0.00134 0.00000 -0.00727 -0.00726 1.96767 A6 2.11738 0.00237 0.00000 0.01282 0.01280 2.13018 A7 1.91552 -0.00012 0.00000 -0.00014 -0.00014 1.91539 A8 1.91429 -0.00006 0.00000 0.00009 0.00009 1.91437 A9 1.91429 -0.00006 0.00000 0.00008 0.00008 1.91437 A10 1.92286 0.00008 0.00000 -0.00003 -0.00003 1.92284 A11 1.92286 0.00008 0.00000 -0.00002 -0.00002 1.92284 A12 1.87360 0.00008 0.00000 0.00002 0.00002 1.87363 A13 2.23196 -0.00031 0.00000 0.00066 0.00067 2.23262 A14 1.91095 -0.00193 0.00000 -0.00778 -0.00778 1.90317 A15 1.91553 -0.00013 0.00000 -0.00014 -0.00014 1.91539 A16 1.91429 -0.00006 0.00000 0.00008 0.00008 1.91437 A17 1.91429 -0.00006 0.00000 0.00009 0.00009 1.91438 A18 1.92286 0.00008 0.00000 -0.00002 -0.00002 1.92284 A19 1.92286 0.00008 0.00000 -0.00002 -0.00002 1.92284 A20 1.87360 0.00008 0.00000 0.00002 0.00002 1.87363 A21 2.23194 -0.00031 0.00000 0.00066 0.00066 2.23260 A22 1.91095 -0.00193 0.00000 -0.00779 -0.00778 1.90317 A23 3.16449 -0.00013 0.00000 -0.00570 -0.00569 3.15879 A24 3.16451 -0.00013 0.00000 -0.00569 -0.00568 3.15883 A25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 A26 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 D2 2.11476 -0.00001 0.00000 -0.00006 -0.00006 2.11470 D3 -2.11481 0.00001 0.00000 0.00007 0.00007 -2.11474 D4 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D5 -1.02684 -0.00001 0.00000 -0.00008 -0.00008 -1.02692 D6 1.02678 0.00001 0.00000 0.00005 0.00005 1.02683 D7 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D9 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D12 2.11476 -0.00001 0.00000 -0.00008 -0.00008 2.11468 D13 -2.11481 0.00001 0.00000 0.00005 0.00005 -2.11476 D14 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D15 -1.02683 -0.00001 0.00000 -0.00005 -0.00005 -1.02689 D16 1.02678 0.00001 0.00000 0.00008 0.00008 1.02686 D17 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D18 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14157 D20 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D22 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.003342 0.000450 NO RMS Force 0.000900 0.000300 NO Maximum Displacement 0.034066 0.001800 NO RMS Displacement 0.008345 0.001200 NO Predicted change in Energy=-1.992813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016097 -0.000019 -0.359932 2 6 0 0.016043 0.000011 4.059950 3 6 0 0.053405 0.000014 5.559504 4 1 0 -0.959792 0.000045 5.951905 5 1 0 0.594254 -0.879476 5.913857 6 1 0 0.594310 0.879470 5.913851 7 8 0 -0.993752 -0.000001 3.384379 8 8 0 1.241686 -0.000014 3.509992 9 1 0 1.154157 -0.000035 2.533615 10 6 0 -0.053509 0.000013 -1.859485 11 1 0 0.959675 0.000054 -2.251920 12 1 0 -0.594367 -0.879472 -2.213833 13 1 0 -0.594428 0.879474 -2.213802 14 8 0 0.993721 -0.000016 0.315605 15 8 0 -1.241722 -0.000018 0.190067 16 1 0 -1.154164 -0.000028 1.166443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.419999 0.000000 3 C 5.919844 1.500019 0.000000 4 H 6.381994 2.128790 1.086529 0.000000 5 H 6.364464 2.131852 1.091598 1.786075 0.000000 6 H 6.364468 2.131851 1.091597 1.786077 1.758946 7 O 3.869842 1.214942 2.414064 2.567750 3.113438 8 O 4.069193 1.343374 2.369074 3.287772 2.640301 9 H 3.121236 1.903944 3.219885 4.019140 3.537364 10 C 1.500019 5.919844 7.419759 7.863788 7.849709 11 H 2.128790 6.382017 7.863819 8.425383 8.221132 12 H 2.131849 6.364467 7.849705 8.221092 8.214144 13 H 2.131855 6.364440 7.849676 8.221049 8.400339 14 O 1.214942 3.869880 5.327538 5.965240 5.680972 15 O 1.343375 4.069149 5.523423 5.768731 6.075033 16 H 1.903947 3.121181 4.556008 4.789408 5.135011 6 7 8 9 10 6 H 0.000000 7 O 3.113461 0.000000 8 O 2.640289 2.238965 0.000000 9 H 3.537365 2.310263 0.980292 0.000000 10 C 7.849704 5.327492 5.523478 4.556071 0.000000 11 H 8.221111 5.965211 5.768808 4.789485 1.086529 12 H 8.400361 5.680929 6.075089 5.135076 1.091597 13 H 8.214124 5.680894 6.075082 5.135080 1.091597 14 O 5.680966 3.656149 3.203996 2.223805 2.414064 15 O 6.075048 3.203923 4.145988 3.351485 2.369074 16 H 5.135033 2.223730 3.351465 2.682817 3.219888 11 12 13 14 15 11 H 0.000000 12 H 1.786075 0.000000 13 H 1.786076 1.758946 0.000000 14 O 2.567750 3.113442 3.113457 0.000000 15 O 3.287772 2.640311 2.640280 2.238965 0.000000 16 H 4.019144 3.537380 3.537355 2.310267 0.980294 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6797483 0.7052791 0.6322700 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 363.6416131513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.01D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001605 -0.000012 -0.000000 Rot= 1.000000 0.000001 -0.000230 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.356764909 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003165 0.000004541 0.009620230 2 6 -0.000003240 -0.000004452 -0.009619969 3 6 -0.000005993 0.000001299 0.000001456 4 1 -0.000000484 0.000000135 0.000000836 5 1 -0.000000368 0.000000159 -0.000001679 6 1 -0.000000334 0.000000041 -0.000000774 7 8 -0.000024480 0.000001401 0.000017165 8 8 -0.000036508 0.000000888 0.000067898 9 1 0.000002249 0.000000514 -0.000035447 10 6 0.000005935 -0.000001366 -0.000001429 11 1 0.000000486 -0.000000137 -0.000000835 12 1 0.000000321 -0.000000017 0.000000760 13 1 0.000000381 -0.000000140 0.000001687 14 8 0.000024669 -0.000001677 -0.000016948 15 8 0.000036463 -0.000001417 -0.000067494 16 1 -0.000002263 0.000000228 0.000034542 ------------------------------------------------------------------- Cartesian Forces: Max 0.009620230 RMS 0.001963781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006861792 RMS 0.001006034 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 25 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.0454D-01 2.2284D-01 Trust test= 1.00D+00 RLast= 7.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00812 0.01679 0.01871 Eigenvalues --- 0.02575 0.03047 0.03560 0.03656 0.03967 Eigenvalues --- 0.06187 0.06436 0.07403 0.07442 0.07569 Eigenvalues --- 0.07574 0.11211 0.11813 0.14853 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22272 Eigenvalues --- 0.23490 0.26541 0.30339 0.33015 0.34600 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40756 0.45092 0.52386 0.61714 0.85935 Eigenvalues --- 0.894211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60510422D-08 EMin= 7.43023802D-03 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.35259 -0.00686 -0.00000 0.00000 0.00000 8.35259 R2 2.83463 -0.00000 0.00000 0.00003 0.00003 2.83465 R3 2.29591 -0.00075 -0.00001 0.00003 0.00002 2.29592 R4 2.53861 -0.00059 -0.00001 -0.00013 -0.00013 2.53848 R5 2.83462 -0.00000 0.00000 0.00002 0.00002 2.83465 R6 2.29591 -0.00075 -0.00001 0.00003 0.00002 2.29592 R7 2.53861 -0.00059 -0.00001 -0.00013 -0.00013 2.53848 R8 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.20224 -0.00135 0.00008 0.00013 0.00021 4.20245 R12 1.85248 -0.00131 -0.00002 0.00011 0.00008 1.85257 R13 4.20238 -0.00135 0.00008 0.00012 0.00021 4.20259 R14 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R17 1.85249 -0.00132 -0.00002 0.00011 0.00008 1.85257 A1 2.18533 -0.00081 -0.00001 -0.00012 -0.00013 2.18521 A2 1.96767 -0.00079 -0.00001 0.00000 -0.00001 1.96766 A3 2.13018 0.00160 0.00002 0.00011 0.00014 2.13032 A4 2.18533 -0.00081 -0.00001 -0.00012 -0.00013 2.18521 A5 1.96767 -0.00079 -0.00001 0.00000 -0.00001 1.96766 A6 2.13018 0.00160 0.00002 0.00011 0.00014 2.13032 A7 1.91539 0.00000 -0.00000 0.00001 0.00001 1.91540 A8 1.91437 -0.00000 0.00000 -0.00001 -0.00001 1.91437 A9 1.91437 -0.00000 0.00000 0.00000 0.00000 1.91437 A10 1.92284 0.00000 -0.00000 0.00000 0.00000 1.92284 A11 1.92284 -0.00000 -0.00000 -0.00000 -0.00000 1.92284 A12 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A13 2.23262 -0.00022 0.00000 -0.00015 -0.00015 2.23248 A14 1.90317 -0.00079 -0.00001 0.00008 0.00006 1.90323 A15 1.91539 0.00000 -0.00000 0.00001 0.00001 1.91540 A16 1.91437 -0.00000 0.00000 0.00000 0.00000 1.91437 A17 1.91438 -0.00000 0.00000 -0.00001 -0.00001 1.91437 A18 1.92284 -0.00000 -0.00000 -0.00000 -0.00000 1.92283 A19 1.92284 0.00000 -0.00000 0.00000 0.00000 1.92284 A20 1.87363 0.00000 0.00000 -0.00000 -0.00000 1.87363 A21 2.23260 -0.00022 0.00000 -0.00015 -0.00015 2.23245 A22 1.90317 -0.00079 -0.00001 0.00008 0.00007 1.90324 A23 3.15879 -0.00059 -0.00001 -0.00004 -0.00005 3.15874 A24 3.15883 -0.00059 -0.00001 -0.00005 -0.00006 3.15877 A25 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 A26 3.14162 -0.00000 0.00000 -0.00002 -0.00002 3.14161 D1 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D2 2.11470 -0.00000 -0.00000 -0.00002 -0.00002 2.11468 D3 -2.11474 -0.00000 0.00000 -0.00003 -0.00003 -2.11477 D4 3.14155 0.00000 -0.00000 0.00003 0.00003 3.14158 D5 -1.02692 0.00000 -0.00000 0.00004 0.00004 -1.02688 D6 1.02683 0.00000 0.00000 0.00003 0.00003 1.02686 D7 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D8 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D9 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D10 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00001 D11 -0.00004 0.00000 -0.00000 0.00003 0.00003 -0.00001 D12 2.11468 0.00000 -0.00000 0.00003 0.00003 2.11471 D13 -2.11476 0.00000 0.00000 0.00003 0.00003 -2.11474 D14 3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14155 D15 -1.02689 -0.00000 -0.00000 -0.00003 -0.00003 -1.02692 D16 1.02686 -0.00000 0.00000 -0.00004 -0.00004 1.02682 D17 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D18 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D19 3.14157 0.00000 -0.00000 0.00003 0.00003 -3.14158 D20 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D21 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D22 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-9.527676D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.42 -DE/DX = -0.0069 ! ! R2 R(1,10) 1.5 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2149 -DE/DX = -0.0008 ! ! R4 R(1,15) 1.3434 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.5 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2149 -DE/DX = -0.0008 ! ! R7 R(2,8) 1.3434 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2237 -DE/DX = -0.0014 ! ! R12 R(8,9) 0.9803 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.2238 -DE/DX = -0.0014 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9803 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 125.2104 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.739 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.0505 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 125.2104 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.739 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0505 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.7437 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6855 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6855 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1703 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1706 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.351 -DE/DX = 0.0 ! ! A13 A(2,7,16) 127.9199 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 109.0436 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7437 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6853 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6857 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1704 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1705 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.351 -DE/DX = 0.0 ! ! A21 A(1,14,9) 127.9185 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 109.0438 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 180.9855 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 180.9877 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9983 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0008 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1635 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1655 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9976 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8381 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8328 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0009 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0009 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0007 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0009 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0023 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1621 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1669 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9994 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8362 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8348 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0007 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0011 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0012 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0004 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00843225 RMS(Int)= 0.00374905 Iteration 2 RMS(Cart)= 0.00001279 RMS(Int)= 0.00374904 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00374904 Iteration 1 RMS(Cart)= 0.00239590 RMS(Int)= 0.00106582 Iteration 2 RMS(Cart)= 0.00068109 RMS(Int)= 0.00116925 Iteration 3 RMS(Cart)= 0.00019365 RMS(Int)= 0.00123178 Iteration 4 RMS(Cart)= 0.00005506 RMS(Int)= 0.00125172 Iteration 5 RMS(Cart)= 0.00001566 RMS(Int)= 0.00125755 Iteration 6 RMS(Cart)= 0.00000445 RMS(Int)= 0.00125922 Iteration 7 RMS(Cart)= 0.00000127 RMS(Int)= 0.00125970 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00125983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014392 0.000015 -0.374944 2 6 0 0.014337 -0.000018 4.074962 3 6 0 0.053858 0.000005 5.574474 4 1 0 -0.958769 0.000038 5.968340 5 1 0 0.595221 -0.879480 5.928051 6 1 0 0.595274 0.879465 5.928032 7 8 0 -0.994884 -0.000010 3.392494 8 8 0 1.237714 -0.000007 3.514277 9 1 0 1.148298 -0.000011 2.532066 10 6 0 -0.053960 0.000004 -1.874455 11 1 0 0.958655 0.000026 -2.268354 12 1 0 -0.595337 -0.879485 -2.228001 13 1 0 -0.595384 0.879459 -2.228012 14 8 0 0.994850 0.000004 0.307492 15 8 0 -1.237751 0.000002 0.185780 16 1 0 -1.148311 -0.000009 1.167992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.450000 0.000000 3 C 5.949810 1.500032 0.000000 4 H 6.413198 2.128806 1.086529 0.000000 5 H 6.393191 2.131858 1.091597 1.786075 0.000000 6 H 6.393171 2.131864 1.091597 1.786076 1.758945 7 O 3.892937 1.218314 2.420928 2.576099 3.119447 8 O 4.085807 1.345741 2.376115 3.293473 2.648127 9 H 3.130903 1.914784 3.233272 4.030846 3.551349 10 C 1.500033 5.949810 7.449709 7.894816 7.878708 11 H 2.128808 6.413221 7.894847 8.456930 8.251466 12 H 2.131863 6.393162 7.878678 8.251404 8.242489 13 H 2.131861 6.393178 7.878689 8.251401 8.428094 14 O 1.218314 3.892974 5.350380 5.988476 5.702972 15 O 1.345742 4.085763 5.541324 5.789286 6.091548 16 H 1.914791 3.130851 4.567526 4.804089 5.145050 6 7 8 9 10 6 H 0.000000 7 O 3.119460 0.000000 8 O 2.648096 2.235917 0.000000 9 H 3.551324 2.309452 0.986273 0.000000 10 C 7.878691 5.350336 5.541377 4.567587 0.000000 11 H 8.251437 5.988449 5.789361 4.804165 1.086529 12 H 8.428069 5.702901 6.091578 5.145092 1.091598 13 H 8.242495 5.702908 6.091600 5.145117 1.091597 14 O 5.702946 3.671006 3.215969 2.229860 2.420928 15 O 6.091543 3.215898 4.148111 3.346384 2.376117 16 H 5.145051 2.229787 3.346367 2.671163 3.233278 11 12 13 14 15 11 H 0.000000 12 H 1.786074 0.000000 13 H 1.786076 1.758945 0.000000 14 O 2.576100 3.119443 3.119465 0.000000 15 O 3.293475 2.648119 2.648107 2.235917 0.000000 16 H 4.030854 3.551342 3.551342 2.309460 0.986275 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6943675 0.6992138 0.6275691 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 362.7883996266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.05D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000843 0.000017 0.000000 Rot= 1.000000 -0.000001 0.000121 -0.000001 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.356026794 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001839548 -0.000004490 0.017105619 2 6 -0.001839709 0.000005346 -0.017104877 3 6 0.000149180 -0.000001573 -0.000720205 4 1 -0.000023444 -0.000000156 -0.000101490 5 1 -0.000007597 -0.000015187 -0.000069669 6 1 -0.000007656 0.000015007 -0.000070730 7 8 0.002417107 -0.000001892 0.004557307 8 8 -0.000180321 -0.000001604 -0.001837532 9 1 -0.000533317 0.000000107 0.005614858 10 6 -0.000149461 0.000001287 0.000720401 11 1 0.000023434 0.000000137 0.000101646 12 1 0.000007627 -0.000015011 0.000070644 13 1 0.000007594 0.000015214 0.000069729 14 8 -0.002416727 0.000001496 -0.004556989 15 8 0.000180079 0.000000984 0.001837274 16 1 0.000533664 0.000000335 -0.005615985 ------------------------------------------------------------------- Cartesian Forces: Max 0.017105619 RMS 0.003864213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011770830 RMS 0.001944548 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00805 0.01665 0.01869 Eigenvalues --- 0.02573 0.03036 0.03559 0.03653 0.03966 Eigenvalues --- 0.06184 0.06421 0.07403 0.07442 0.07569 Eigenvalues --- 0.07574 0.11210 0.11814 0.14854 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22273 Eigenvalues --- 0.23481 0.26536 0.30339 0.33013 0.34600 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40762 0.45088 0.52358 0.61730 0.85884 Eigenvalues --- 0.894281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97823045D-04 EMin= 7.43020214D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00838748 RMS(Int)= 0.00002369 Iteration 2 RMS(Cart)= 0.00003212 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.40928 -0.01177 0.00000 0.00000 -0.00000 8.40928 R2 2.83465 -0.00096 0.00000 0.00010 0.00010 2.83475 R3 2.30228 -0.00396 0.00000 -0.00714 -0.00713 2.29515 R4 2.54308 -0.00182 0.00000 -0.00336 -0.00336 2.53973 R5 2.83465 -0.00096 0.00000 0.00010 0.00010 2.83475 R6 2.30228 -0.00396 0.00000 -0.00714 -0.00713 2.29515 R7 2.54308 -0.00182 0.00000 -0.00336 -0.00335 2.53973 R8 2.05324 -0.00001 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.21369 0.00102 0.00000 0.04701 0.04702 4.26071 R12 1.86379 -0.00453 0.00000 -0.01233 -0.01232 1.85147 R13 4.21382 0.00102 0.00000 0.04703 0.04704 4.26087 R14 2.05324 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86379 -0.00453 0.00000 -0.01233 -0.01232 1.85147 A1 2.19174 -0.00102 0.00000 -0.00562 -0.00562 2.18612 A2 1.97419 -0.00133 0.00000 -0.00725 -0.00725 1.96694 A3 2.11725 0.00234 0.00000 0.01287 0.01286 2.13012 A4 2.19174 -0.00102 0.00000 -0.00562 -0.00562 2.18613 A5 1.97419 -0.00132 0.00000 -0.00725 -0.00724 1.96694 A6 2.11725 0.00234 0.00000 0.01287 0.01286 2.13012 A7 1.91540 -0.00012 0.00000 -0.00013 -0.00013 1.91527 A8 1.91437 -0.00006 0.00000 0.00008 0.00008 1.91445 A9 1.91437 -0.00006 0.00000 0.00008 0.00008 1.91445 A10 1.92284 0.00008 0.00000 -0.00003 -0.00003 1.92281 A11 1.92284 0.00008 0.00000 -0.00002 -0.00002 1.92281 A12 1.87363 0.00008 0.00000 0.00002 0.00002 1.87365 A13 2.23425 -0.00030 0.00000 0.00069 0.00069 2.23495 A14 1.90975 -0.00193 0.00000 -0.00776 -0.00775 1.90200 A15 1.91540 -0.00013 0.00000 -0.00013 -0.00013 1.91527 A16 1.91437 -0.00006 0.00000 0.00008 0.00008 1.91445 A17 1.91437 -0.00006 0.00000 0.00008 0.00008 1.91445 A18 1.92283 0.00008 0.00000 -0.00002 -0.00002 1.92281 A19 1.92284 0.00008 0.00000 -0.00002 -0.00002 1.92281 A20 1.87363 0.00008 0.00000 0.00002 0.00002 1.87365 A21 2.23423 -0.00030 0.00000 0.00069 0.00069 2.23492 A22 1.90976 -0.00193 0.00000 -0.00776 -0.00776 1.90200 A23 3.16351 -0.00011 0.00000 -0.00581 -0.00580 3.15771 A24 3.16354 -0.00011 0.00000 -0.00579 -0.00579 3.15775 A25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 A26 3.14161 -0.00000 0.00000 0.00002 0.00002 3.14162 D1 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D2 2.11468 -0.00001 0.00000 -0.00005 -0.00005 2.11463 D3 -2.11477 0.00001 0.00000 0.00007 0.00007 -2.11469 D4 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 -1.02688 -0.00001 0.00000 -0.00008 -0.00008 -1.02696 D6 1.02686 0.00001 0.00000 0.00004 0.00004 1.02690 D7 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D8 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D9 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 2.11471 -0.00001 0.00000 -0.00008 -0.00008 2.11463 D13 -2.11474 0.00001 0.00000 0.00004 0.00004 -2.11469 D14 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D15 -1.02692 -0.00001 0.00000 -0.00004 -0.00004 -1.02696 D16 1.02682 0.00001 0.00000 0.00008 0.00008 1.02690 D17 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D18 0.00002 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D22 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.034128 0.001800 NO RMS Displacement 0.008400 0.001200 NO Predicted change in Energy=-1.998758D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017633 -0.000007 -0.374921 2 6 0 0.017581 -0.000002 4.074939 3 6 0 0.054543 0.000014 5.574567 4 1 0 -0.958805 0.000050 5.966575 5 1 0 0.595232 -0.879480 5.929152 6 1 0 0.595292 0.879478 5.929134 7 8 0 -0.991165 -0.000008 3.398524 8 8 0 1.244308 -0.000016 3.525953 9 1 0 1.156652 -0.000034 2.550125 10 6 0 -0.054651 0.000013 -1.874549 11 1 0 0.958683 0.000050 -2.266595 12 1 0 -0.595352 -0.879480 -2.229115 13 1 0 -0.595412 0.879478 -2.229095 14 8 0 0.991137 -0.000011 0.301456 15 8 0 -1.244340 -0.000015 0.174110 16 1 0 -1.156652 -0.000029 1.149936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.449999 0.000000 3 C 5.949926 1.500084 0.000000 4 H 6.410958 2.128760 1.086529 0.000000 5 H 6.394561 2.131964 1.091597 1.786059 0.000000 6 H 6.394551 2.131965 1.091597 1.786061 1.758958 7 O 3.897006 1.214539 2.414264 2.568256 3.113552 8 O 4.099916 1.343966 2.369042 3.287909 2.640099 9 H 3.151959 1.903296 3.218989 4.018369 3.536444 10 C 1.500084 5.949926 7.449916 7.893081 7.879949 11 H 2.128761 6.410984 7.893117 8.453511 8.250814 12 H 2.131963 6.394549 7.879932 8.250758 8.244684 13 H 2.131966 6.394536 7.879914 8.250725 8.430217 14 O 1.214539 3.897048 5.355643 5.991315 5.709743 15 O 1.343966 4.099867 5.554461 5.799499 6.105571 16 H 1.903300 3.151899 4.587413 4.820701 5.165601 6 7 8 9 10 6 H 0.000000 7 O 3.113571 0.000000 8 O 2.640078 2.239102 0.000000 9 H 3.536434 2.309306 0.979756 0.000000 10 C 7.879934 5.355591 5.554522 4.587483 0.000000 11 H 8.250783 5.991283 5.799585 4.820787 1.086529 12 H 8.430219 5.709681 6.105621 5.165664 1.091597 13 H 8.244663 5.709659 6.105625 5.165677 1.091597 14 O 5.709725 3.677139 3.234420 2.254753 2.414264 15 O 6.105576 3.234338 4.174712 3.377901 2.369043 16 H 5.165615 2.254670 3.377879 2.704053 3.218993 11 12 13 14 15 11 H 0.000000 12 H 1.786059 0.000000 13 H 1.786060 1.758958 0.000000 14 O 2.568256 3.113552 3.113571 0.000000 15 O 3.287910 2.640101 2.640077 2.239102 0.000000 16 H 4.018373 3.536450 3.536435 2.309311 0.979758 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6788931 0.6972805 0.6258238 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 362.8005763434 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.06D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001632 -0.000013 -0.000000 Rot= 1.000000 0.000001 -0.000234 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.356226810 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011775 0.000000940 0.009448604 2 6 -0.000011855 -0.000000709 -0.009448325 3 6 -0.000005728 0.000000193 0.000001389 4 1 -0.000000521 0.000000025 0.000000735 5 1 -0.000000388 0.000000079 -0.000001214 6 1 -0.000000394 -0.000000021 -0.000001051 7 8 -0.000023062 0.000000133 0.000016601 8 8 -0.000034646 -0.000000101 0.000062368 9 1 0.000002813 0.000000419 -0.000031176 10 6 0.000005665 -0.000000305 -0.000001360 11 1 0.000000522 -0.000000031 -0.000000731 12 1 0.000000379 0.000000043 0.000001023 13 1 0.000000403 -0.000000062 0.000001236 14 8 0.000023253 -0.000000435 -0.000016412 15 8 0.000034598 -0.000000448 -0.000061993 16 1 -0.000002814 0.000000282 0.000030307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009448604 RMS 0.001928735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743052 RMS 0.000988457 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 26 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.0454D-01 2.2327D-01 Trust test= 1.00D+00 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00805 0.01680 0.01868 Eigenvalues --- 0.02582 0.03047 0.03560 0.03651 0.03967 Eigenvalues --- 0.06189 0.06453 0.07403 0.07442 0.07568 Eigenvalues --- 0.07573 0.11228 0.11814 0.14855 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16727 0.22284 Eigenvalues --- 0.23500 0.26546 0.30346 0.33016 0.34600 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40853 0.45091 0.52395 0.61732 0.85956 Eigenvalues --- 0.894361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13909227D-08 EMin= 7.43019713D-03 Quartic linear search produced a step of 0.00203. Iteration 1 RMS(Cart)= 0.00005180 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.40928 -0.00674 -0.00000 0.00000 0.00000 8.40928 R2 2.83475 -0.00000 0.00000 0.00002 0.00002 2.83477 R3 2.29515 -0.00074 -0.00001 0.00003 0.00001 2.29516 R4 2.53973 -0.00058 -0.00001 -0.00012 -0.00012 2.53960 R5 2.83475 -0.00000 0.00000 0.00002 0.00002 2.83477 R6 2.29515 -0.00074 -0.00001 0.00003 0.00001 2.29516 R7 2.53973 -0.00058 -0.00001 -0.00012 -0.00012 2.53960 R8 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.26071 -0.00133 0.00010 0.00012 0.00022 4.26093 R12 1.85147 -0.00129 -0.00003 0.00010 0.00007 1.85154 R13 4.26087 -0.00133 0.00010 0.00012 0.00021 4.26108 R14 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R17 1.85147 -0.00129 -0.00003 0.00010 0.00007 1.85155 A1 2.18612 -0.00080 -0.00001 -0.00011 -0.00012 2.18600 A2 1.96694 -0.00078 -0.00001 0.00000 -0.00001 1.96693 A3 2.13012 0.00157 0.00003 0.00011 0.00013 2.13025 A4 2.18613 -0.00080 -0.00001 -0.00011 -0.00012 2.18600 A5 1.96694 -0.00078 -0.00001 0.00000 -0.00001 1.96693 A6 2.13012 0.00157 0.00003 0.00011 0.00013 2.13025 A7 1.91527 0.00000 -0.00000 0.00001 0.00001 1.91527 A8 1.91445 -0.00000 0.00000 -0.00000 -0.00000 1.91445 A9 1.91445 -0.00000 0.00000 -0.00000 -0.00000 1.91445 A10 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A11 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A12 1.87365 0.00000 0.00000 -0.00000 -0.00000 1.87365 A13 2.23495 -0.00021 0.00000 -0.00013 -0.00013 2.23482 A14 1.90200 -0.00078 -0.00002 0.00008 0.00006 1.90206 A15 1.91527 0.00000 -0.00000 0.00001 0.00001 1.91528 A16 1.91445 -0.00000 0.00000 -0.00000 -0.00000 1.91445 A17 1.91445 -0.00000 0.00000 -0.00000 -0.00000 1.91445 A18 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A19 1.92281 0.00000 -0.00000 -0.00000 -0.00000 1.92281 A20 1.87365 0.00000 0.00000 -0.00000 -0.00000 1.87365 A21 2.23492 -0.00021 0.00000 -0.00013 -0.00013 2.23479 A22 1.90200 -0.00078 -0.00002 0.00008 0.00006 1.90207 A23 3.15771 -0.00059 -0.00001 -0.00005 -0.00007 3.15764 A24 3.15775 -0.00059 -0.00001 -0.00006 -0.00007 3.15768 A25 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D2 2.11463 0.00000 -0.00000 -0.00000 -0.00000 2.11463 D3 -2.11469 -0.00000 0.00000 -0.00001 -0.00001 -2.11470 D4 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 D5 -1.02696 0.00000 -0.00000 0.00001 0.00001 -1.02696 D6 1.02690 -0.00000 0.00000 0.00000 0.00000 1.02690 D7 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D9 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 D11 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D12 2.11463 0.00000 -0.00000 0.00001 0.00001 2.11464 D13 -2.11469 -0.00000 0.00000 0.00000 0.00000 -2.11469 D14 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D15 -1.02696 0.00000 -0.00000 -0.00000 -0.00000 -1.02696 D16 1.02690 -0.00000 0.00000 -0.00001 -0.00001 1.02690 D17 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D18 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D19 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D21 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 D22 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-7.389987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.45 -DE/DX = -0.0067 ! ! R2 R(1,10) 1.5001 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2145 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.344 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.5001 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2145 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.344 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2547 -DE/DX = -0.0013 ! ! R12 R(8,9) 0.9798 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.2548 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9798 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 125.2557 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.6976 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.0467 -DE/DX = 0.0016 ! ! A4 A(3,2,7) 125.2557 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.6976 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0466 -DE/DX = 0.0016 ! ! A7 A(2,3,4) 109.7368 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6898 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.69 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1689 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1691 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3522 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.053 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.9765 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7368 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6898 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6901 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1689 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1691 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3522 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.0514 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.9768 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 180.9233 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 180.9257 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9983 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0015 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1595 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1629 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9983 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8407 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8369 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0002 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0001 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0017 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1593 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1631 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9986 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8404 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8372 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9999 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0004 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9995 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0001 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00844225 RMS(Int)= 0.00374753 Iteration 2 RMS(Cart)= 0.00001309 RMS(Int)= 0.00374752 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00374752 Iteration 1 RMS(Cart)= 0.00239675 RMS(Int)= 0.00106454 Iteration 2 RMS(Cart)= 0.00068078 RMS(Int)= 0.00116780 Iteration 3 RMS(Cart)= 0.00019341 RMS(Int)= 0.00123017 Iteration 4 RMS(Cart)= 0.00005495 RMS(Int)= 0.00125004 Iteration 5 RMS(Cart)= 0.00001561 RMS(Int)= 0.00125584 Iteration 6 RMS(Cart)= 0.00000444 RMS(Int)= 0.00125751 Iteration 7 RMS(Cart)= 0.00000126 RMS(Int)= 0.00125798 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00125811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015903 0.000002 -0.389935 2 6 0 0.015850 -0.000005 4.089952 3 6 0 0.055011 0.000005 5.589538 4 1 0 -0.957758 0.000036 5.983038 5 1 0 0.596226 -0.879488 5.943323 6 1 0 0.596278 0.879469 5.943314 7 8 0 -0.992336 -0.000005 3.406667 8 8 0 1.240301 -0.000005 3.530210 9 1 0 1.150745 -0.000013 2.548562 10 6 0 -0.055116 0.000005 -1.889520 11 1 0 0.957639 0.000033 -2.283057 12 1 0 -0.596344 -0.879489 -2.243282 13 1 0 -0.596395 0.879468 -2.243280 14 8 0 0.992306 -0.000003 0.293315 15 8 0 -1.240334 -0.000001 0.169851 16 1 0 -1.150751 -0.000010 1.151499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.480000 0.000000 3 C 5.979893 1.500097 0.000000 4 H 6.442195 2.128776 1.086529 0.000000 5 H 6.423267 2.131973 1.091597 1.786059 0.000000 6 H 6.423260 2.131976 1.091597 1.786060 1.758957 7 O 3.920154 1.217915 2.421128 2.576604 3.119558 8 O 4.116501 1.346325 2.376077 3.293604 2.647911 9 H 3.161618 1.914124 3.232363 4.030064 3.550404 10 C 1.500098 5.979893 7.479869 7.924136 7.908930 11 H 2.128778 6.442221 7.924171 8.485109 8.281153 12 H 2.131974 6.423250 7.908909 8.281095 8.273012 13 H 2.131976 6.423251 7.908908 8.281081 8.457939 14 O 1.217914 3.920194 5.378522 6.014624 5.731750 15 O 1.346326 4.116453 5.572335 5.820051 6.122044 16 H 1.914132 3.161560 4.598918 4.835392 5.175614 6 7 8 9 10 6 H 0.000000 7 O 3.119575 0.000000 8 O 2.647888 2.236052 0.000000 9 H 3.550389 2.308492 0.985725 0.000000 10 C 7.908923 5.378473 5.572395 4.598986 0.000000 11 H 8.281133 6.014595 5.820135 4.835476 1.086529 12 H 8.457934 5.731686 6.122089 5.175671 1.091597 13 H 8.273016 5.731679 6.122101 5.175687 1.091597 14 O 5.731736 3.692122 3.246382 2.260805 2.421128 15 O 6.122049 3.246302 4.176788 3.372762 2.376079 16 H 5.175624 2.260725 3.372743 2.692335 3.232369 11 12 13 14 15 11 H 0.000000 12 H 1.786058 0.000000 13 H 1.786060 1.758957 0.000000 14 O 2.576605 3.119556 3.119576 0.000000 15 O 3.293606 2.647912 2.647891 2.236051 0.000000 16 H 4.030072 3.550407 3.550397 2.308500 0.985727 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6935152 0.6913188 0.6211916 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 361.9536566681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.09D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000857 0.000008 0.000000 Rot= 1.000000 -0.000000 0.000123 -0.000000 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.355498472 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001859491 -0.000000546 0.016936484 2 6 -0.001859664 0.000001166 -0.016935778 3 6 0.000149625 -0.000000365 -0.000720028 4 1 -0.000023436 -0.000000032 -0.000101420 5 1 -0.000007625 -0.000015096 -0.000070076 6 1 -0.000007648 0.000015075 -0.000070304 7 8 0.002426710 -0.000000442 0.004574609 8 8 -0.000170719 -0.000000508 -0.001852866 9 1 -0.000535430 0.000000219 0.005635872 10 6 -0.000149896 0.000000133 0.000720215 11 1 0.000023428 0.000000018 0.000101567 12 1 0.000007620 -0.000015074 0.000070235 13 1 0.000007623 0.000015126 0.000070119 14 8 -0.002426324 0.000000137 -0.004574282 15 8 0.000170514 -0.000000056 0.001852653 16 1 0.000535731 0.000000245 -0.005636998 ------------------------------------------------------------------- Cartesian Forces: Max 0.016936484 RMS 0.003836146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011649736 RMS 0.001929952 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00797 0.01665 0.01865 Eigenvalues --- 0.02580 0.03036 0.03559 0.03649 0.03966 Eigenvalues --- 0.06187 0.06438 0.07403 0.07442 0.07568 Eigenvalues --- 0.07573 0.11227 0.11814 0.14855 0.16000 Eigenvalues --- 0.16000 0.16167 0.16287 0.16728 0.22285 Eigenvalues --- 0.23491 0.26541 0.30346 0.33014 0.34600 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40859 0.45087 0.52367 0.61747 0.85905 Eigenvalues --- 0.894431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98724985D-04 EMin= 7.43014891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00843885 RMS(Int)= 0.00002382 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Iteration 1 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.01165 0.00000 0.00000 -0.00000 8.46597 R2 2.83477 -0.00096 0.00000 0.00011 0.00011 2.83488 R3 2.30152 -0.00396 0.00000 -0.00712 -0.00711 2.29441 R4 2.54419 -0.00180 0.00000 -0.00342 -0.00341 2.54078 R5 2.83477 -0.00096 0.00000 0.00011 0.00011 2.83488 R6 2.30153 -0.00396 0.00000 -0.00712 -0.00711 2.29441 R7 2.54419 -0.00180 0.00000 -0.00341 -0.00341 2.54077 R8 2.05324 -0.00001 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.27215 0.00105 0.00000 0.04709 0.04711 4.31926 R12 1.86275 -0.00451 0.00000 -0.01224 -0.01223 1.85052 R13 4.27230 0.00105 0.00000 0.04711 0.04712 4.31943 R14 2.05324 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86275 -0.00451 0.00000 -0.01224 -0.01223 1.85052 A1 2.19253 -0.00100 0.00000 -0.00569 -0.00569 2.18685 A2 1.97346 -0.00131 0.00000 -0.00723 -0.00723 1.96624 A3 2.11719 0.00231 0.00000 0.01292 0.01291 2.13010 A4 2.19253 -0.00100 0.00000 -0.00569 -0.00569 2.18685 A5 1.97346 -0.00131 0.00000 -0.00723 -0.00722 1.96624 A6 2.11719 0.00231 0.00000 0.01292 0.01291 2.13010 A7 1.91527 -0.00012 0.00000 -0.00012 -0.00012 1.91516 A8 1.91445 -0.00006 0.00000 0.00007 0.00007 1.91452 A9 1.91445 -0.00006 0.00000 0.00008 0.00008 1.91453 A10 1.92281 0.00008 0.00000 -0.00002 -0.00002 1.92279 A11 1.92281 0.00008 0.00000 -0.00003 -0.00003 1.92279 A12 1.87365 0.00008 0.00000 0.00002 0.00002 1.87367 A13 2.23655 -0.00030 0.00000 0.00072 0.00072 2.23727 A14 1.90859 -0.00192 0.00000 -0.00774 -0.00773 1.90086 A15 1.91528 -0.00012 0.00000 -0.00012 -0.00012 1.91516 A16 1.91445 -0.00006 0.00000 0.00008 0.00008 1.91453 A17 1.91445 -0.00006 0.00000 0.00007 0.00007 1.91452 A18 1.92281 0.00008 0.00000 -0.00003 -0.00003 1.92278 A19 1.92281 0.00008 0.00000 -0.00002 -0.00002 1.92279 A20 1.87365 0.00008 0.00000 0.00002 0.00002 1.87367 A21 2.23653 -0.00030 0.00000 0.00071 0.00072 2.23724 A22 1.90860 -0.00192 0.00000 -0.00774 -0.00773 1.90087 A23 3.16243 -0.00010 0.00000 -0.00591 -0.00590 3.15653 A24 3.16247 -0.00010 0.00000 -0.00589 -0.00589 3.15658 A25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D2 2.11463 -0.00001 0.00000 -0.00007 -0.00007 2.11456 D3 -2.11470 0.00001 0.00000 0.00004 0.00004 -2.11465 D4 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02696 -0.00001 0.00000 -0.00004 -0.00004 -1.02700 D6 1.02690 0.00001 0.00000 0.00007 0.00007 1.02697 D7 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D8 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14157 D10 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.11464 -0.00001 0.00000 -0.00005 -0.00005 2.11459 D13 -2.11469 0.00001 0.00000 0.00007 0.00007 -2.11462 D14 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14155 D15 -1.02696 -0.00001 0.00000 -0.00007 -0.00007 -1.02703 D16 1.02690 0.00001 0.00000 0.00004 0.00004 1.02694 D17 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D18 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D19 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D20 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D21 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D22 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.000906 0.000300 NO Maximum Displacement 0.034181 0.001800 NO RMS Displacement 0.008452 0.001200 NO Predicted change in Energy=-2.003333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019233 0.000013 -0.389909 2 6 0 0.019183 -0.000023 4.089926 3 6 0 0.055678 0.000014 5.589635 4 1 0 -0.957836 0.000056 5.981212 5 1 0 0.596194 -0.879483 5.944475 6 1 0 0.596256 0.879486 5.944440 7 8 0 -0.988539 -0.000018 3.412683 8 8 0 1.246975 -0.000020 3.541965 9 1 0 1.159250 -0.000033 2.566649 10 6 0 -0.055789 0.000013 -1.889617 11 1 0 0.957710 0.000043 -2.281236 12 1 0 -0.596322 -0.879489 -2.244420 13 1 0 -0.596378 0.879481 -2.244417 14 8 0 0.988516 -0.000001 0.287292 15 8 0 -1.247004 -0.000011 0.158101 16 1 0 -1.159243 -0.000028 1.133415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.479999 0.000000 3 C 5.980013 1.500153 0.000000 4 H 6.439889 2.128740 1.086529 0.000000 5 H 6.424693 2.132076 1.091597 1.786043 0.000000 6 H 6.424662 2.132082 1.091597 1.786044 1.758970 7 O 3.924189 1.214150 2.414437 2.568713 3.113649 8 O 4.130729 1.344520 2.368995 3.288027 2.639891 9 H 3.182776 1.902662 3.218122 4.017623 3.535558 10 C 1.500154 5.980013 7.480082 7.922351 7.910221 11 H 2.128740 6.439917 7.922390 8.481590 8.280494 12 H 2.132080 6.424659 7.910186 8.280418 8.275270 13 H 2.132079 6.424666 7.910184 8.280400 8.460150 14 O 1.214150 3.924236 5.383774 6.017393 5.738565 15 O 1.344520 4.130675 5.585565 5.830287 6.136202 16 H 1.902666 3.182710 4.618866 4.851979 5.196277 6 7 8 9 10 6 H 0.000000 7 O 3.113663 0.000000 8 O 2.639858 2.239250 0.000000 9 H 3.535532 2.308413 0.979253 0.000000 10 C 7.910189 5.383717 5.585632 4.618943 0.000000 11 H 8.280448 6.017358 5.830381 4.852073 1.086529 12 H 8.460122 5.738477 6.136242 5.196332 1.091597 13 H 8.275250 5.738475 6.136261 5.196358 1.091597 14 O 5.738527 3.698218 3.264919 2.285743 2.414437 15 O 6.136192 3.264830 4.203626 3.404580 2.368996 16 H 5.196276 2.285652 3.404556 2.725723 3.218126 11 12 13 14 15 11 H 0.000000 12 H 1.786042 0.000000 13 H 1.786045 1.758969 0.000000 14 O 2.568713 3.113644 3.113668 0.000000 15 O 3.288027 2.639881 2.639869 2.239250 0.000000 16 H 4.017628 3.535548 3.535548 2.308418 0.979255 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6779705 0.6894008 0.6194581 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 361.9705264456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.10D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001657 -0.000001 -0.000000 Rot= 1.000000 -0.000001 -0.000237 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.355698966 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020191 -0.000004942 0.009257292 2 6 -0.000020277 0.000005426 -0.009257001 3 6 -0.000005462 -0.000001612 0.000001296 4 1 -0.000000560 -0.000000160 0.000000639 5 1 -0.000000400 -0.000000051 -0.000000485 6 1 -0.000000467 -0.000000138 -0.000001585 7 8 -0.000021585 -0.000001956 0.000016284 8 8 -0.000032781 -0.000001731 0.000057247 9 1 0.000003289 0.000000287 -0.000027123 10 6 0.000005396 0.000001428 -0.000001265 11 1 0.000000562 0.000000146 -0.000000632 12 1 0.000000451 0.000000154 0.000001532 13 1 0.000000416 0.000000065 0.000000532 14 8 0.000021775 0.000001583 -0.000016124 15 8 0.000032729 0.000001133 -0.000056905 16 1 -0.000003276 0.000000370 0.000026298 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257292 RMS 0.001889676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006609975 RMS 0.000968784 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 27 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.0454D-01 2.2361D-01 Trust test= 1.00D+00 RLast= 7.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00798 0.01680 0.01864 Eigenvalues --- 0.02588 0.03046 0.03560 0.03646 0.03967 Eigenvalues --- 0.06194 0.06470 0.07404 0.07443 0.07567 Eigenvalues --- 0.07572 0.11244 0.11814 0.14856 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22296 Eigenvalues --- 0.23509 0.26551 0.30353 0.33017 0.34601 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40942 0.45091 0.52405 0.61749 0.85978 Eigenvalues --- 0.894511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81813702D-08 EMin= 7.43014420D-03 Quartic linear search produced a step of 0.00228. Iteration 1 RMS(Cart)= 0.00005268 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.46597 -0.00661 -0.00000 0.00000 0.00000 8.46597 R2 2.83488 -0.00000 0.00000 0.00002 0.00002 2.83490 R3 2.29441 -0.00073 -0.00002 0.00003 0.00001 2.29442 R4 2.54078 -0.00056 -0.00001 -0.00011 -0.00012 2.54066 R5 2.83488 -0.00000 0.00000 0.00002 0.00002 2.83490 R6 2.29441 -0.00073 -0.00002 0.00003 0.00001 2.29442 R7 2.54077 -0.00056 -0.00001 -0.00011 -0.00012 2.54066 R8 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 4.31926 -0.00130 0.00011 0.00012 0.00023 4.31948 R12 1.85052 -0.00127 -0.00003 0.00009 0.00006 1.85058 R13 4.31943 -0.00130 0.00011 0.00012 0.00022 4.31965 R14 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.85052 -0.00127 -0.00003 0.00009 0.00006 1.85059 A1 2.18685 -0.00078 -0.00001 -0.00010 -0.00012 2.18673 A2 1.96624 -0.00076 -0.00002 0.00000 -0.00001 1.96622 A3 2.13010 0.00154 0.00003 0.00010 0.00013 2.13023 A4 2.18685 -0.00078 -0.00001 -0.00010 -0.00012 2.18673 A5 1.96624 -0.00076 -0.00002 0.00000 -0.00001 1.96622 A6 2.13010 0.00154 0.00003 0.00010 0.00013 2.13023 A7 1.91516 0.00000 -0.00000 0.00001 0.00001 1.91516 A8 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91452 A9 1.91453 -0.00000 0.00000 -0.00001 -0.00001 1.91452 A10 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92278 A11 1.92279 0.00000 -0.00000 0.00000 0.00000 1.92279 A12 1.87367 0.00000 0.00000 -0.00000 -0.00000 1.87366 A13 2.23727 -0.00020 0.00000 -0.00011 -0.00011 2.23717 A14 1.90086 -0.00076 -0.00002 0.00007 0.00006 1.90092 A15 1.91516 0.00000 -0.00000 0.00001 0.00001 1.91516 A16 1.91453 -0.00000 0.00000 -0.00001 -0.00001 1.91452 A17 1.91452 -0.00000 0.00000 0.00000 0.00000 1.91453 A18 1.92278 0.00000 -0.00000 0.00000 0.00000 1.92278 A19 1.92279 -0.00000 -0.00000 -0.00000 -0.00000 1.92279 A20 1.87367 0.00000 0.00000 -0.00000 -0.00000 1.87366 A21 2.23724 -0.00020 0.00000 -0.00011 -0.00011 2.23714 A22 1.90087 -0.00076 -0.00002 0.00008 0.00006 1.90093 A23 3.15653 -0.00058 -0.00001 -0.00007 -0.00008 3.15645 A24 3.15658 -0.00058 -0.00001 -0.00007 -0.00008 3.15649 A25 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00004 0.00000 -0.00000 0.00003 0.00003 -0.00001 D2 2.11456 0.00000 -0.00000 0.00003 0.00003 2.11460 D3 -2.11465 0.00000 0.00000 0.00003 0.00003 -2.11462 D4 3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D5 -1.02700 -0.00000 -0.00000 -0.00004 -0.00004 -1.02703 D6 1.02697 -0.00000 0.00000 -0.00004 -0.00004 1.02693 D7 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D8 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D9 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 -0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00004 D12 2.11459 -0.00000 -0.00000 -0.00003 -0.00003 2.11456 D13 -2.11462 -0.00000 0.00000 -0.00003 -0.00003 -2.11465 D14 3.14155 0.00000 -0.00000 0.00004 0.00004 3.14159 D15 -1.02703 0.00000 -0.00000 0.00004 0.00004 -1.02699 D16 1.02694 0.00000 0.00000 0.00004 0.00004 1.02698 D17 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14158 D18 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D19 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D21 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D22 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000193 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-6.039326D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.48 -DE/DX = -0.0066 ! ! R2 R(1,10) 1.5002 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2141 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3445 -DE/DX = -0.0006 ! ! R5 R(2,3) 1.5002 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2142 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3445 -DE/DX = -0.0006 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.2857 -DE/DX = -0.0013 ! ! R12 R(8,9) 0.9793 -DE/DX = -0.0013 ! ! R13 R(9,14) 2.2857 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9793 -DE/DX = -0.0013 ! ! A1 A(10,1,14) 125.2972 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.6571 -DE/DX = -0.0008 ! ! A3 A(14,1,15) 122.0458 -DE/DX = 0.0015 ! ! A4 A(3,2,7) 125.2972 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.6571 -DE/DX = -0.0008 ! ! A6 A(7,2,8) 122.0458 -DE/DX = 0.0015 ! ! A7 A(2,3,4) 109.7304 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6939 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6945 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1675 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1676 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3532 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.1863 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.9114 -DE/DX = -0.0008 ! ! A15 A(1,10,11) 109.7304 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6942 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6942 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1674 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1677 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3532 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.1846 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.9116 -DE/DX = -0.0008 ! ! A23 L(8,9,14,7,-1) 180.856 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 180.8586 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9984 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0016 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0025 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1554 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1607 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9994 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8427 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8412 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.001 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0011 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0012 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0006 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1572 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1589 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9974 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8448 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8391 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0014 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0008 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0007 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0012 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0012 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00845255 RMS(Int)= 0.00374598 Iteration 2 RMS(Cart)= 0.00001338 RMS(Int)= 0.00374597 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00374597 Iteration 1 RMS(Cart)= 0.00239764 RMS(Int)= 0.00106323 Iteration 2 RMS(Cart)= 0.00068047 RMS(Int)= 0.00116631 Iteration 3 RMS(Cart)= 0.00019316 RMS(Int)= 0.00122852 Iteration 4 RMS(Cart)= 0.00005484 RMS(Int)= 0.00124832 Iteration 5 RMS(Cart)= 0.00001557 RMS(Int)= 0.00125411 Iteration 6 RMS(Cart)= 0.00000442 RMS(Int)= 0.00125576 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00125623 Iteration 8 RMS(Cart)= 0.00000036 RMS(Int)= 0.00125636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017477 -0.000020 -0.404924 2 6 0 0.017426 0.000018 4.104941 3 6 0 0.056161 0.000006 5.604606 4 1 0 -0.956765 0.000029 5.997703 5 1 0 0.597215 -0.879496 5.958615 6 1 0 0.597264 0.879472 5.958625 7 8 0 -0.989749 0.000005 3.420854 8 8 0 1.242932 -0.000002 3.546195 9 1 0 1.153294 -0.000015 2.565071 10 6 0 -0.056270 0.000006 -1.904589 11 1 0 0.956641 0.000040 -2.297726 12 1 0 -0.597335 -0.879491 -2.258593 13 1 0 -0.597389 0.879477 -2.258571 14 8 0 0.989725 -0.000014 0.279123 15 8 0 -1.242962 -0.000006 0.153870 16 1 0 -1.153293 -0.000010 1.134993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.510000 0.000000 3 C 6.009981 1.500166 0.000000 4 H 6.471159 2.128755 1.086529 0.000000 5 H 6.453368 2.132090 1.091597 1.786042 0.000000 6 H 6.453385 2.132088 1.091597 1.786044 1.758968 7 O 3.947391 1.217529 2.421302 2.577060 3.119649 8 O 4.147285 1.346871 2.376022 3.293715 2.647684 9 H 3.192425 1.913477 3.231482 4.029306 3.549486 10 C 1.500166 6.009981 7.510037 7.953434 7.939178 11 H 2.128756 6.471187 7.953472 8.513240 8.310832 12 H 2.132086 6.453373 7.939173 8.310786 8.303581 13 H 2.132093 6.453350 7.939153 8.310754 8.487828 14 O 1.217528 3.947436 5.406692 6.040777 5.760572 15 O 1.346872 4.147232 5.603414 5.850837 6.152627 16 H 1.913484 3.192361 4.630358 4.866679 5.206256 6 7 8 9 10 6 H 0.000000 7 O 3.119673 0.000000 8 O 2.647675 2.236197 0.000000 9 H 3.549490 2.307596 0.985210 0.000000 10 C 7.939188 5.406637 5.603479 4.630433 0.000000 11 H 8.310829 6.040744 5.850929 4.866772 1.086529 12 H 8.487856 5.760523 6.152695 5.206334 1.091597 13 H 8.303584 5.760494 6.152689 5.206335 1.091597 14 O 5.760579 3.713327 3.276870 2.291793 2.421302 15 O 6.152650 3.276782 4.205656 3.399402 2.376024 16 H 5.206281 2.291704 3.399381 2.713939 3.231488 11 12 13 14 15 11 H 0.000000 12 H 1.786042 0.000000 13 H 1.786044 1.758968 0.000000 14 O 2.577061 3.119654 3.119668 0.000000 15 O 3.293717 2.647698 2.647665 2.236197 0.000000 16 H 4.029315 3.549507 3.549480 2.307605 0.985212 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6925944 0.6835405 0.6148935 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 361.1297909709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.13D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000871 -0.000006 0.000000 Rot= 1.000000 0.000002 0.000125 0.000002 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.354981542 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001878568 0.000005898 0.016747326 2 6 -0.001878754 -0.000005619 -0.016746665 3 6 0.000150007 0.000001601 -0.000719901 4 1 -0.000023421 0.000000169 -0.000101344 5 1 -0.000007668 -0.000014953 -0.000070749 6 1 -0.000007627 0.000015195 -0.000069620 7 8 0.002435954 0.000001907 0.004590712 8 8 -0.000161494 0.000001278 -0.001867482 9 1 -0.000537899 0.000000388 0.005654822 10 6 -0.000150266 -0.000001742 0.000720076 11 1 0.000023415 -0.000000174 0.000101480 12 1 0.000007602 -0.000015187 0.000069582 13 1 0.000007667 0.000014985 0.000070762 14 8 -0.002435565 -0.000002089 -0.004590377 15 8 0.000161330 -0.000001746 0.001867315 16 1 0.000538150 0.000000089 -0.005655936 ------------------------------------------------------------------- Cartesian Forces: Max 0.016747326 RMS 0.003804304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011514305 RMS 0.001913476 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00791 0.01666 0.01862 Eigenvalues --- 0.02586 0.03035 0.03559 0.03644 0.03966 Eigenvalues --- 0.06191 0.06455 0.07404 0.07443 0.07567 Eigenvalues --- 0.07572 0.11243 0.11815 0.14856 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22297 Eigenvalues --- 0.23500 0.26546 0.30352 0.33015 0.34601 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.40949 0.45086 0.52378 0.61764 0.85927 Eigenvalues --- 0.894571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99394016D-04 EMin= 7.43007711D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00848676 RMS(Int)= 0.00002392 Iteration 2 RMS(Cart)= 0.00003260 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.01151 0.00000 0.00000 -0.00000 8.52266 R2 2.83490 -0.00096 0.00000 0.00011 0.00011 2.83502 R3 2.30080 -0.00396 0.00000 -0.00710 -0.00709 2.29370 R4 2.54522 -0.00178 0.00000 -0.00347 -0.00346 2.54176 R5 2.83490 -0.00096 0.00000 0.00011 0.00011 2.83501 R6 2.30080 -0.00396 0.00000 -0.00710 -0.00709 2.29370 R7 2.54522 -0.00178 0.00000 -0.00346 -0.00346 2.54176 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R11 4.33069 0.00109 0.00000 0.04716 0.04717 4.37787 R12 1.86178 -0.00449 0.00000 -0.01216 -0.01215 1.84963 R13 4.33086 0.00109 0.00000 0.04718 0.04719 4.37805 R14 2.05324 -0.00002 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86178 -0.00449 0.00000 -0.01216 -0.01215 1.84963 A1 2.19326 -0.00098 0.00000 -0.00575 -0.00575 2.18751 A2 1.97275 -0.00129 0.00000 -0.00721 -0.00720 1.96555 A3 2.11718 0.00228 0.00000 0.01296 0.01295 2.13013 A4 2.19326 -0.00098 0.00000 -0.00575 -0.00575 2.18751 A5 1.97275 -0.00129 0.00000 -0.00721 -0.00720 1.96555 A6 2.11718 0.00228 0.00000 0.01296 0.01295 2.13013 A7 1.91516 -0.00012 0.00000 -0.00011 -0.00011 1.91505 A8 1.91452 -0.00006 0.00000 0.00007 0.00007 1.91459 A9 1.91452 -0.00006 0.00000 0.00008 0.00008 1.91460 A10 1.92278 0.00008 0.00000 -0.00002 -0.00002 1.92276 A11 1.92279 0.00008 0.00000 -0.00003 -0.00003 1.92276 A12 1.87366 0.00008 0.00000 0.00002 0.00002 1.87368 A13 2.23886 -0.00029 0.00000 0.00074 0.00074 2.23960 A14 1.90746 -0.00191 0.00000 -0.00771 -0.00770 1.89976 A15 1.91516 -0.00012 0.00000 -0.00011 -0.00011 1.91505 A16 1.91452 -0.00006 0.00000 0.00008 0.00008 1.91460 A17 1.91453 -0.00006 0.00000 0.00007 0.00007 1.91460 A18 1.92278 0.00008 0.00000 -0.00003 -0.00003 1.92276 A19 1.92279 0.00008 0.00000 -0.00002 -0.00002 1.92276 A20 1.87366 0.00008 0.00000 0.00002 0.00002 1.87368 A21 2.23883 -0.00029 0.00000 0.00074 0.00074 2.23957 A22 1.90747 -0.00191 0.00000 -0.00771 -0.00771 1.89976 A23 3.16127 -0.00008 0.00000 -0.00600 -0.00599 3.15528 A24 3.16131 -0.00008 0.00000 -0.00599 -0.00598 3.15533 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11460 -0.00001 0.00000 -0.00007 -0.00007 2.11452 D3 -2.11462 0.00001 0.00000 0.00003 0.00003 -2.11459 D4 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D5 -1.02703 -0.00001 0.00000 -0.00003 -0.00003 -1.02706 D6 1.02693 0.00001 0.00000 0.00008 0.00008 1.02701 D7 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D8 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D9 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D12 2.11456 -0.00001 0.00000 -0.00003 -0.00003 2.11453 D13 -2.11465 0.00001 0.00000 0.00007 0.00007 -2.11458 D14 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D15 -1.02699 -0.00001 0.00000 -0.00008 -0.00008 -1.02707 D16 1.02698 0.00001 0.00000 0.00003 0.00003 1.02701 D17 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D18 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D19 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D20 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D21 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 Item Value Threshold Converged? Maximum Force 0.003369 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.034225 0.001800 NO RMS Displacement 0.008500 0.001200 NO Predicted change in Energy=-2.006735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020892 -0.000000 -0.404895 2 6 0 0.020844 -0.000008 4.104911 3 6 0 0.056810 0.000013 5.604705 4 1 0 -0.956885 0.000049 5.995816 5 1 0 0.597144 -0.879491 5.959806 6 1 0 0.597201 0.879489 5.959785 7 8 0 -0.985877 -0.000010 3.426854 8 8 0 1.249684 -0.000016 3.558023 9 1 0 1.161943 -0.000031 2.583182 10 6 0 -0.056924 0.000012 -1.904688 11 1 0 0.956753 0.000045 -2.295844 12 1 0 -0.597275 -0.879492 -2.259762 13 1 0 -0.597330 0.879487 -2.259748 14 8 0 0.985859 -0.000007 0.273117 15 8 0 -1.249708 -0.000013 0.142047 16 1 0 -1.161929 -0.000027 1.116886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.509999 0.000000 3 C 6.010102 1.500225 0.000000 4 H 6.468786 2.128727 1.086529 0.000000 5 H 6.454835 2.132193 1.091597 1.786027 0.000000 6 H 6.454820 2.132196 1.091597 1.786028 1.758980 7 O 3.951392 1.213775 2.414587 2.569126 3.113726 8 O 4.161620 1.345040 2.368936 3.288128 2.639668 9 H 3.213675 1.902042 3.217284 4.016902 3.534690 10 C 1.500226 6.010102 7.510254 7.951597 7.940503 11 H 2.128727 6.468817 7.951640 8.509621 8.310154 12 H 2.132194 6.454814 7.940478 8.310083 8.305897 13 H 2.132195 6.454807 7.940466 8.310056 8.490102 14 O 1.213775 3.951442 5.411928 6.043471 5.767410 15 O 1.345040 4.161562 5.616727 5.861089 6.166901 16 H 1.902047 3.213604 4.650360 4.883238 5.227014 6 7 8 9 10 6 H 0.000000 7 O 3.113743 0.000000 8 O 2.639645 2.239406 0.000000 9 H 3.534676 2.307578 0.978781 0.000000 10 C 7.940485 5.411866 5.616799 4.650443 0.000000 11 H 8.310121 6.043433 5.861192 4.883340 1.086529 12 H 8.490096 5.767330 6.166956 5.227084 1.091597 13 H 8.305879 5.767315 6.166964 5.227100 1.091597 14 O 5.767387 3.719381 3.295483 2.316767 2.414587 15 O 6.166901 3.295385 4.232712 3.431502 2.368936 16 H 5.227022 2.316667 3.431476 2.747801 3.217288 11 12 13 14 15 11 H 0.000000 12 H 1.786027 0.000000 13 H 1.786028 1.758980 0.000000 14 O 2.569126 3.113725 3.113744 0.000000 15 O 3.288128 2.639666 2.639647 2.239406 0.000000 16 H 4.016907 3.534691 3.534681 2.307583 0.978783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6769935 0.6816392 0.6131729 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 361.1513996019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.14D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001681 0.000002 -0.000000 Rot= 1.000000 -0.000001 -0.000241 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.355182395 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028305 -0.000001032 0.009050182 2 6 -0.000028395 0.000001319 -0.009049898 3 6 -0.000005191 -0.000000398 0.000001187 4 1 -0.000000595 -0.000000039 0.000000551 5 1 -0.000000456 0.000000019 -0.000000797 6 1 -0.000000482 -0.000000054 -0.000001085 7 8 -0.000020100 -0.000000543 0.000016060 8 8 -0.000030933 -0.000000613 0.000052538 9 1 0.000003671 0.000000334 -0.000023387 10 6 0.000005129 0.000000277 -0.000001159 11 1 0.000000596 0.000000031 -0.000000545 12 1 0.000000467 0.000000072 0.000001051 13 1 0.000000470 -0.000000004 0.000000825 14 8 0.000020283 0.000000255 -0.000015926 15 8 0.000030887 0.000000100 -0.000052219 16 1 -0.000003656 0.000000275 0.000022623 ------------------------------------------------------------------- Cartesian Forces: Max 0.009050182 RMS 0.001847396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465378 RMS 0.000947427 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 28 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2388D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00791 0.01680 0.01861 Eigenvalues --- 0.02594 0.03046 0.03559 0.03641 0.03967 Eigenvalues --- 0.06199 0.06488 0.07404 0.07443 0.07567 Eigenvalues --- 0.07572 0.11260 0.11815 0.14857 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22306 Eigenvalues --- 0.23519 0.26557 0.30358 0.33017 0.34601 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.41025 0.45090 0.52417 0.61766 0.86001 Eigenvalues --- 0.894651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44841686D-08 EMin= 7.43007322D-03 Quartic linear search produced a step of 0.00250. Iteration 1 RMS(Cart)= 0.00004999 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.52266 -0.00647 -0.00000 0.00000 0.00000 8.52266 R2 2.83502 -0.00000 0.00000 0.00002 0.00002 2.83504 R3 2.29370 -0.00071 -0.00002 0.00003 0.00001 2.29371 R4 2.54176 -0.00054 -0.00001 -0.00010 -0.00011 2.54165 R5 2.83501 -0.00000 0.00000 0.00002 0.00002 2.83504 R6 2.29370 -0.00071 -0.00002 0.00003 0.00001 2.29371 R7 2.54176 -0.00054 -0.00001 -0.00010 -0.00011 2.54165 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R11 4.37787 -0.00127 0.00012 0.00012 0.00023 4.37810 R12 1.84963 -0.00124 -0.00003 0.00008 0.00005 1.84968 R13 4.37805 -0.00127 0.00012 0.00011 0.00023 4.37829 R14 2.05324 0.00000 -0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.84963 -0.00124 -0.00003 0.00008 0.00005 1.84968 A1 2.18751 -0.00076 -0.00001 -0.00010 -0.00011 2.18740 A2 1.96555 -0.00075 -0.00002 0.00000 -0.00001 1.96553 A3 2.13013 0.00151 0.00003 0.00009 0.00013 2.13026 A4 2.18751 -0.00076 -0.00001 -0.00010 -0.00011 2.18740 A5 1.96555 -0.00075 -0.00002 0.00000 -0.00002 1.96553 A6 2.13013 0.00151 0.00003 0.00010 0.00013 2.13026 A7 1.91505 0.00000 -0.00000 0.00001 0.00001 1.91506 A8 1.91459 -0.00000 0.00000 0.00000 0.00000 1.91460 A9 1.91460 -0.00000 0.00000 -0.00000 -0.00000 1.91460 A10 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A11 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A12 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A13 2.23960 -0.00019 0.00000 -0.00009 -0.00009 2.23952 A14 1.89976 -0.00075 -0.00002 0.00007 0.00005 1.89981 A15 1.91505 0.00000 -0.00000 0.00001 0.00001 1.91506 A16 1.91460 -0.00000 0.00000 -0.00000 -0.00000 1.91459 A17 1.91460 -0.00000 0.00000 0.00000 0.00000 1.91460 A18 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A19 1.92276 0.00000 -0.00000 -0.00000 -0.00000 1.92276 A20 1.87368 0.00000 0.00000 -0.00000 -0.00000 1.87368 A21 2.23957 -0.00019 0.00000 -0.00009 -0.00009 2.23948 A22 1.89976 -0.00075 -0.00002 0.00007 0.00005 1.89982 A23 3.15528 -0.00057 -0.00001 -0.00008 -0.00009 3.15519 A24 3.15533 -0.00057 -0.00001 -0.00008 -0.00010 3.15523 A25 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11452 0.00000 -0.00000 0.00001 0.00001 2.11453 D3 -2.11459 -0.00000 0.00000 0.00001 0.00001 -2.11458 D4 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D5 -1.02706 0.00000 -0.00000 -0.00001 -0.00001 -1.02707 D6 1.02701 -0.00000 0.00000 -0.00001 -0.00001 1.02700 D7 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D12 2.11453 0.00000 -0.00000 -0.00000 -0.00000 2.11452 D13 -2.11458 -0.00000 0.00000 -0.00001 -0.00001 -2.11459 D14 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 D15 -1.02707 0.00000 -0.00000 0.00001 0.00001 -1.02706 D16 1.02701 0.00000 0.00000 0.00001 0.00001 1.02701 D17 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D18 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D21 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D22 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-4.476763D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.51 -DE/DX = -0.0065 ! ! R2 R(1,10) 1.5002 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2138 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.345 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5002 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2138 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.345 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3167 -DE/DX = -0.0013 ! ! R12 R(8,9) 0.9788 -DE/DX = -0.0012 ! ! R13 R(9,14) 2.3168 -DE/DX = -0.0013 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9788 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 125.3351 -DE/DX = -0.0008 ! ! A2 A(10,1,15) 112.6175 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.0474 -DE/DX = 0.0015 ! ! A4 A(3,2,7) 125.3351 -DE/DX = -0.0008 ! ! A5 A(3,2,8) 112.6175 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.0474 -DE/DX = 0.0015 ! ! A7 A(2,3,4) 109.7243 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.6982 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.6985 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.166 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1662 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3541 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.3198 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.8481 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.7243 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.6983 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.6984 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.166 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1662 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3541 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.3179 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.8484 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.7841 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 180.787 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9984 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0017 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1531 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1569 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9987 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8464 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8435 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0002 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0003 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0004 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1536 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1565 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9983 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8469 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8431 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0005 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0005 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0005 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00846312 RMS(Int)= 0.00374440 Iteration 2 RMS(Cart)= 0.00001367 RMS(Int)= 0.00374440 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00374440 Iteration 1 RMS(Cart)= 0.00239857 RMS(Int)= 0.00106190 Iteration 2 RMS(Cart)= 0.00068017 RMS(Int)= 0.00116480 Iteration 3 RMS(Cart)= 0.00019292 RMS(Int)= 0.00122685 Iteration 4 RMS(Cart)= 0.00005472 RMS(Int)= 0.00124658 Iteration 5 RMS(Cart)= 0.00001552 RMS(Int)= 0.00125234 Iteration 6 RMS(Cart)= 0.00000440 RMS(Int)= 0.00125398 Iteration 7 RMS(Cart)= 0.00000125 RMS(Int)= 0.00125445 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00125458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.019110 -0.000006 -0.419912 2 6 0 0.019062 0.000003 4.119928 3 6 0 0.057308 0.000007 5.619677 4 1 0 -0.955789 0.000035 6.012335 5 1 0 0.598186 -0.879498 5.973947 6 1 0 0.598237 0.879481 5.973944 7 8 0 -0.987128 -0.000002 3.435053 8 8 0 1.245605 -0.000006 3.562225 9 1 0 1.155938 -0.000016 2.581589 10 6 0 -0.057420 0.000006 -1.919661 11 1 0 0.955660 0.000036 -2.312362 12 1 0 -0.598314 -0.879496 -2.273911 13 1 0 -0.598364 0.879482 -2.273900 14 8 0 0.987108 -0.000007 0.264919 15 8 0 -1.245630 -0.000005 0.137844 16 1 0 -1.155929 -0.000013 1.118479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.540000 0.000000 3 C 6.040072 1.500237 0.000000 4 H 6.500089 2.128741 1.086529 0.000000 5 H 6.483517 2.132204 1.091597 1.786026 0.000000 6 H 6.483517 2.132206 1.091597 1.786028 1.758978 7 O 3.974646 1.217157 2.421451 2.577472 3.119730 8 O 4.178147 1.347383 2.375955 3.293809 2.647463 9 H 3.223313 1.912844 3.230629 4.028573 3.548615 10 C 1.500238 6.040072 7.540211 7.982708 7.969466 11 H 2.128743 6.500120 7.982749 8.541324 8.340521 12 H 2.132204 6.483505 7.969448 8.340458 8.334193 13 H 2.132207 6.483497 7.969439 8.340436 8.517789 14 O 1.217156 3.974696 5.434884 6.066930 5.789453 15 O 1.347384 4.178089 5.634549 5.881636 6.183305 16 H 1.912851 3.223243 4.661838 4.897947 5.236983 6 7 8 9 10 6 H 0.000000 7 O 3.119749 0.000000 8 O 2.647446 2.236352 0.000000 9 H 3.548607 2.306758 0.984726 0.000000 10 C 7.969463 5.434825 5.634620 4.661919 0.000000 11 H 8.340506 6.066894 5.881738 4.898048 1.086529 12 H 8.517795 5.789384 6.183367 5.237057 1.091597 13 H 8.334194 5.789368 6.183371 5.237067 1.091597 14 O 5.789446 3.734616 3.307423 2.322814 2.421451 15 O 6.183316 3.307327 4.234694 3.426284 2.375957 16 H 5.236998 2.322717 3.426260 2.735949 3.230636 11 12 13 14 15 11 H 0.000000 12 H 1.786026 0.000000 13 H 1.786028 1.758978 0.000000 14 O 2.577473 3.119731 3.119748 0.000000 15 O 3.293811 2.647468 2.647444 2.236352 0.000000 16 H 4.028582 3.548624 3.548609 2.306766 0.984728 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6916192 0.6758781 0.6086748 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 360.3167478960 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.18D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000886 0.000002 0.000000 Rot= 1.000000 0.000000 0.000127 0.000000 Ang= 0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.354476784 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001896766 0.000001547 0.016542313 2 6 -0.001896962 -0.000001110 -0.016541690 3 6 0.000150330 0.000000288 -0.000719808 4 1 -0.000023390 0.000000033 -0.000101258 5 1 -0.000007653 -0.000015027 -0.000070295 6 1 -0.000007650 0.000015097 -0.000070075 7 8 0.002444849 0.000000342 0.004605720 8 8 -0.000152606 0.000000085 -0.001881394 9 1 -0.000540699 0.000000288 0.005671852 10 6 -0.000150581 -0.000000478 0.000719975 11 1 0.000023385 -0.000000045 0.000101388 12 1 0.000007626 -0.000015092 0.000070018 13 1 0.000007654 0.000015053 0.000070327 14 8 -0.002444452 -0.000000582 -0.004605380 15 8 0.000152475 -0.000000594 0.001881265 16 1 0.000540908 0.000000194 -0.005672958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016542313 RMS 0.003769487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011367469 RMS 0.001895525 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00784 0.01666 0.01859 Eigenvalues --- 0.02592 0.03035 0.03558 0.03638 0.03966 Eigenvalues --- 0.06196 0.06473 0.07404 0.07443 0.07567 Eigenvalues --- 0.07572 0.11259 0.11815 0.14857 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22307 Eigenvalues --- 0.23510 0.26552 0.30358 0.33016 0.34601 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.41032 0.45085 0.52389 0.61781 0.85950 Eigenvalues --- 0.894711000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99850385D-04 EMin= 7.42997548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00853115 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00003278 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000109 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.01137 0.00000 0.00000 -0.00000 8.57936 R2 2.83504 -0.00096 0.00000 0.00012 0.00012 2.83516 R3 2.30009 -0.00395 0.00000 -0.00708 -0.00707 2.29302 R4 2.54619 -0.00176 0.00000 -0.00351 -0.00350 2.54268 R5 2.83504 -0.00096 0.00000 0.00012 0.00012 2.83515 R6 2.30009 -0.00395 0.00000 -0.00708 -0.00707 2.29302 R7 2.54618 -0.00176 0.00000 -0.00351 -0.00350 2.54268 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.38930 0.00113 0.00000 0.04722 0.04723 4.43653 R12 1.86086 -0.00447 0.00000 -0.01208 -0.01207 1.84879 R13 4.38948 0.00113 0.00000 0.04724 0.04725 4.43673 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.86087 -0.00447 0.00000 -0.01208 -0.01207 1.84879 A1 2.19392 -0.00096 0.00000 -0.00581 -0.00580 2.18812 A2 1.97205 -0.00127 0.00000 -0.00719 -0.00718 1.96487 A3 2.11721 0.00224 0.00000 0.01299 0.01298 2.13019 A4 2.19392 -0.00096 0.00000 -0.00581 -0.00580 2.18812 A5 1.97205 -0.00127 0.00000 -0.00718 -0.00718 1.96487 A6 2.11721 0.00224 0.00000 0.01299 0.01298 2.13019 A7 1.91506 -0.00012 0.00000 -0.00010 -0.00010 1.91495 A8 1.91460 -0.00006 0.00000 0.00007 0.00007 1.91467 A9 1.91460 -0.00006 0.00000 0.00007 0.00007 1.91467 A10 1.92276 0.00008 0.00000 -0.00003 -0.00003 1.92273 A11 1.92276 0.00008 0.00000 -0.00002 -0.00002 1.92274 A12 1.87368 0.00008 0.00000 0.00002 0.00002 1.87370 A13 2.24116 -0.00028 0.00000 0.00077 0.00077 2.24193 A14 1.90636 -0.00189 0.00000 -0.00768 -0.00768 1.89869 A15 1.91506 -0.00012 0.00000 -0.00011 -0.00011 1.91495 A16 1.91459 -0.00006 0.00000 0.00007 0.00007 1.91466 A17 1.91460 -0.00006 0.00000 0.00007 0.00007 1.91467 A18 1.92276 0.00008 0.00000 -0.00002 -0.00002 1.92273 A19 1.92276 0.00008 0.00000 -0.00002 -0.00002 1.92274 A20 1.87368 0.00008 0.00000 0.00002 0.00002 1.87370 A21 2.24113 -0.00028 0.00000 0.00076 0.00077 2.24190 A22 1.90637 -0.00189 0.00000 -0.00769 -0.00768 1.89869 A23 3.16003 -0.00006 0.00000 -0.00608 -0.00608 3.15395 A24 3.16007 -0.00006 0.00000 -0.00607 -0.00607 3.15401 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 -0.00002 -0.00000 0.00000 0.00001 0.00001 -0.00001 D2 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 D3 -2.11458 0.00001 0.00000 0.00007 0.00007 -2.11451 D4 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D5 -1.02707 -0.00001 0.00000 -0.00007 -0.00007 -1.02714 D6 1.02700 0.00001 0.00000 0.00004 0.00004 1.02704 D7 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D8 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 D9 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14158 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D12 2.11452 -0.00001 0.00000 -0.00007 -0.00007 2.11446 D13 -2.11459 0.00001 0.00000 0.00004 0.00004 -2.11455 D14 3.14157 -0.00000 0.00000 0.00002 0.00002 3.14159 D15 -1.02706 -0.00001 0.00000 -0.00003 -0.00003 -1.02709 D16 1.02701 0.00001 0.00000 0.00007 0.00007 1.02708 D17 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D18 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D19 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D20 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D21 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D22 -0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.034262 0.001800 NO RMS Displacement 0.008544 0.001200 NO Predicted change in Energy=-2.009065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022606 -0.000024 -0.419880 2 6 0 0.022561 0.000017 4.119895 3 6 0 0.057937 0.000012 5.619777 4 1 0 -0.955950 0.000038 6.010389 5 1 0 0.598080 -0.879499 5.975153 6 1 0 0.598130 0.879489 5.975154 7 8 0 -0.983181 0.000003 3.441032 8 8 0 1.252429 -0.000010 3.574118 9 1 0 1.164723 -0.000030 2.599720 10 6 0 -0.058055 0.000011 -1.919761 11 1 0 0.955813 0.000050 -2.310421 12 1 0 -0.598212 -0.879493 -2.275128 13 1 0 -0.598267 0.879495 -2.275095 14 8 0 0.983168 -0.000018 0.258934 15 8 0 -1.252449 -0.000016 0.125956 16 1 0 -1.164701 -0.000025 1.100351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.539999 0.000000 3 C 6.040194 1.500299 0.000000 4 H 6.497652 2.128720 1.086529 0.000000 5 H 6.484996 2.132311 1.091597 1.786011 0.000000 6 H 6.485007 2.132309 1.091596 1.786013 1.758989 7 O 3.978611 1.213413 2.414717 2.569501 3.113788 8 O 4.192581 1.345529 2.368867 3.288214 2.639440 9 H 3.244647 1.901438 3.216476 4.016206 3.533850 10 C 1.500300 6.040194 7.540430 7.980820 7.970803 11 H 2.128721 6.497686 7.980866 8.537606 8.339803 12 H 2.132307 6.484999 7.970796 8.339745 8.336561 13 H 2.132314 6.484968 7.970766 8.339702 8.520088 14 O 1.213413 3.978666 5.440100 6.069547 5.796286 15 O 1.345529 4.192517 5.647936 5.891898 6.197665 16 H 1.901443 3.244570 4.681886 4.914473 5.257809 6 7 8 9 10 6 H 0.000000 7 O 3.113811 0.000000 8 O 2.639432 2.239568 0.000000 9 H 3.533856 2.306794 0.978337 0.000000 10 C 7.970806 5.440033 5.648015 4.681975 0.000000 11 H 8.339791 6.069507 5.892010 4.914583 1.086529 12 H 8.520118 5.796223 6.197745 5.257902 1.091597 13 H 8.336545 5.796187 6.197734 5.257901 1.091597 14 O 5.796289 3.740625 3.326100 2.347816 2.414717 15 O 6.197685 3.325994 4.261952 3.458646 2.368867 16 H 5.257835 2.347709 3.458618 2.770257 3.216480 11 12 13 14 15 11 H 0.000000 12 H 1.786011 0.000000 13 H 1.786012 1.758989 0.000000 14 O 2.569501 3.113793 3.113806 0.000000 15 O 3.288214 2.639452 2.639420 2.239568 0.000000 16 H 4.016211 3.533870 3.533843 2.306800 0.978339 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6759749 0.6739948 0.6069685 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 360.3431252198 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.18D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001704 -0.000009 -0.000000 Rot= 1.000000 0.000001 -0.000244 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.354677883 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000035996 0.000005943 0.008830994 2 6 -0.000036088 -0.000005996 -0.008830729 3 6 -0.000004931 0.000001759 0.000001069 4 1 -0.000000616 0.000000180 0.000000477 5 1 -0.000000514 0.000000160 -0.000001463 6 1 -0.000000467 0.000000099 -0.000000243 7 8 -0.000018663 0.000001968 0.000015772 8 8 -0.000029137 0.000001366 0.000048224 9 1 0.000003939 0.000000431 -0.000020077 10 6 0.000004875 -0.000001772 -0.000001047 11 1 0.000000617 -0.000000180 -0.000000473 12 1 0.000000455 -0.000000076 0.000000243 13 1 0.000000526 -0.000000141 0.000001457 14 8 0.000018835 -0.000002124 -0.000015662 15 8 0.000029101 -0.000001751 -0.000047923 16 1 -0.000003929 0.000000133 0.000019381 ------------------------------------------------------------------- Cartesian Forces: Max 0.008830994 RMS 0.001802656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006311950 RMS 0.000924782 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 29 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2408D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00784 0.01681 0.01858 Eigenvalues --- 0.02600 0.03046 0.03559 0.03635 0.03967 Eigenvalues --- 0.06206 0.06505 0.07405 0.07444 0.07566 Eigenvalues --- 0.07571 0.11275 0.11816 0.14858 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22316 Eigenvalues --- 0.23528 0.26562 0.30364 0.33018 0.34601 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41101 0.45089 0.52430 0.61782 0.86023 Eigenvalues --- 0.894781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22811697D-08 EMin= 7.42997368D-03 Quartic linear search produced a step of 0.00267. Iteration 1 RMS(Cart)= 0.00005413 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.57936 -0.00631 -0.00000 0.00000 0.00000 8.57936 R2 2.83516 -0.00000 0.00000 0.00002 0.00002 2.83518 R3 2.29302 -0.00069 -0.00002 0.00002 0.00001 2.29302 R4 2.54268 -0.00053 -0.00001 -0.00009 -0.00010 2.54258 R5 2.83515 -0.00000 0.00000 0.00002 0.00002 2.83518 R6 2.29302 -0.00070 -0.00002 0.00002 0.00001 2.29302 R7 2.54268 -0.00053 -0.00001 -0.00009 -0.00010 2.54258 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.43653 -0.00123 0.00013 0.00011 0.00024 4.43676 R12 1.84879 -0.00121 -0.00003 0.00008 0.00004 1.84883 R13 4.43673 -0.00123 0.00013 0.00011 0.00024 4.43697 R14 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R17 1.84879 -0.00121 -0.00003 0.00008 0.00004 1.84884 A1 2.18812 -0.00074 -0.00002 -0.00009 -0.00011 2.18801 A2 1.96487 -0.00073 -0.00002 0.00000 -0.00002 1.96486 A3 2.13019 0.00147 0.00003 0.00009 0.00012 2.13032 A4 2.18812 -0.00074 -0.00002 -0.00009 -0.00011 2.18801 A5 1.96487 -0.00073 -0.00002 0.00000 -0.00002 1.96486 A6 2.13019 0.00147 0.00003 0.00009 0.00012 2.13032 A7 1.91495 0.00000 -0.00000 0.00001 0.00000 1.91496 A8 1.91467 -0.00000 0.00000 -0.00001 -0.00001 1.91466 A9 1.91467 -0.00000 0.00000 0.00001 0.00001 1.91467 A10 1.92273 0.00000 -0.00000 0.00000 0.00000 1.92273 A11 1.92274 -0.00000 -0.00000 -0.00000 -0.00000 1.92274 A12 1.87370 0.00000 0.00000 -0.00000 -0.00000 1.87369 A13 2.24193 -0.00018 0.00000 -0.00007 -0.00007 2.24186 A14 1.89869 -0.00073 -0.00002 0.00007 0.00005 1.89873 A15 1.91495 0.00000 -0.00000 0.00001 0.00001 1.91496 A16 1.91466 -0.00000 0.00000 0.00001 0.00001 1.91467 A17 1.91467 -0.00000 0.00000 -0.00001 -0.00001 1.91467 A18 1.92273 -0.00000 -0.00000 -0.00000 -0.00000 1.92273 A19 1.92274 0.00000 -0.00000 -0.00000 -0.00000 1.92274 A20 1.87370 0.00000 0.00000 -0.00000 -0.00000 1.87369 A21 2.24190 -0.00018 0.00000 -0.00007 -0.00007 2.24183 A22 1.89869 -0.00073 -0.00002 0.00007 0.00005 1.89874 A23 3.15395 -0.00056 -0.00002 -0.00008 -0.00010 3.15385 A24 3.15401 -0.00056 -0.00002 -0.00009 -0.00011 3.15390 A25 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D2 2.11449 -0.00000 -0.00000 -0.00003 -0.00003 2.11446 D3 -2.11451 -0.00000 0.00000 -0.00004 -0.00004 -2.11455 D4 3.14155 0.00000 -0.00000 0.00004 0.00004 3.14159 D5 -1.02714 0.00000 -0.00000 0.00005 0.00005 -1.02709 D6 1.02704 0.00000 0.00000 0.00004 0.00004 1.02708 D7 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14157 D8 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D9 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D10 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D11 -0.00004 0.00000 -0.00000 0.00004 0.00004 -0.00000 D12 2.11446 0.00000 -0.00000 0.00004 0.00004 2.11450 D13 -2.11455 0.00000 0.00000 0.00004 0.00004 -2.11451 D14 3.14159 -0.00000 0.00000 -0.00004 -0.00004 3.14155 D15 -1.02709 -0.00000 -0.00000 -0.00004 -0.00004 -1.02714 D16 1.02708 -0.00000 0.00000 -0.00005 -0.00005 1.02704 D17 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D18 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D19 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14157 D20 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D21 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D22 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000163 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-3.661606D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.54 -DE/DX = -0.0063 ! ! R2 R(1,10) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2134 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3455 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2134 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3455 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3477 -DE/DX = -0.0012 ! ! R12 R(8,9) 0.9783 -DE/DX = -0.0012 ! ! R13 R(9,14) 2.3478 -DE/DX = -0.0012 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9783 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 125.37 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 112.579 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.0511 -DE/DX = 0.0015 ! ! A4 A(3,2,7) 125.37 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 112.579 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.051 -DE/DX = 0.0015 ! ! A7 A(2,3,4) 109.7186 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7025 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7023 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1645 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1648 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3549 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.4532 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.7868 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.7186 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7021 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7027 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1646 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1647 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3549 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.4512 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.7871 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.7083 -DE/DX = -0.0006 ! ! A24 L(7,16,15,9,-1) 180.7114 -DE/DX = -0.0006 ! ! A25 L(8,9,14,7,-2) 179.9985 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0015 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1515 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1528 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9975 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8506 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8451 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0013 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0011 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0011 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0025 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1496 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1548 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9998 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8481 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8475 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.001 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0014 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0015 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0007 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0008 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00847397 RMS(Int)= 0.00374280 Iteration 2 RMS(Cart)= 0.00001397 RMS(Int)= 0.00374279 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00374279 Iteration 1 RMS(Cart)= 0.00239954 RMS(Int)= 0.00106054 Iteration 2 RMS(Cart)= 0.00067986 RMS(Int)= 0.00116327 Iteration 3 RMS(Cart)= 0.00019267 RMS(Int)= 0.00122515 Iteration 4 RMS(Cart)= 0.00005460 RMS(Int)= 0.00124482 Iteration 5 RMS(Cart)= 0.00001548 RMS(Int)= 0.00125055 Iteration 6 RMS(Cart)= 0.00000439 RMS(Int)= 0.00125218 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00125265 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00125278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020798 0.000020 -0.434898 2 6 0 0.020751 -0.000024 4.134913 3 6 0 0.058451 0.000007 5.634750 4 1 0 -0.954829 0.000043 6.026936 5 1 0 0.599143 -0.879497 5.989305 6 1 0 0.599196 0.879490 5.989276 7 8 0 -0.984474 -0.000015 3.449261 8 8 0 1.248313 -0.000011 3.578291 9 1 0 1.158665 -0.000017 2.598111 10 6 0 -0.058567 0.000007 -1.934734 11 1 0 0.954694 0.000027 -2.326968 12 1 0 -0.599280 -0.879503 -2.289244 13 1 0 -0.599324 0.879484 -2.289255 14 8 0 0.984459 0.000006 0.250707 15 8 0 -1.248334 -0.000002 0.121782 16 1 0 -1.158648 -0.000015 1.101961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.570000 0.000000 3 C 6.070166 1.500311 0.000000 4 H 6.528990 2.128734 1.086529 0.000000 5 H 6.513697 2.132317 1.091597 1.786010 0.000000 6 H 6.513668 2.132325 1.091597 1.786012 1.758987 7 O 4.001920 1.216798 2.421581 2.577846 3.119800 8 O 4.209077 1.347863 2.375878 3.293887 2.647244 9 H 3.254270 1.912226 3.229807 4.027865 3.547780 10 C 1.500312 6.070165 7.570389 8.011959 7.999781 11 H 2.128735 6.529024 8.012004 8.569363 8.370207 12 H 2.132323 6.513656 7.999740 8.370118 8.364842 13 H 2.132320 6.513675 7.999750 8.370115 8.547800 14 O 1.216797 4.001973 5.463096 6.093083 5.818376 15 O 1.347864 4.209014 5.665731 5.912444 6.214057 16 H 1.912234 3.254194 4.693347 4.929191 5.267774 6 7 8 9 10 6 H 0.000000 7 O 3.119811 0.000000 8 O 2.647211 2.236512 0.000000 9 H 3.547752 2.305970 0.984272 0.000000 10 C 7.999756 5.463031 5.665809 4.693436 0.000000 11 H 8.370170 6.093044 5.912554 4.929301 1.086529 12 H 8.547766 5.818274 6.214103 5.267837 1.091597 13 H 8.364839 5.818283 6.214127 5.267864 1.091597 14 O 5.818342 3.755987 3.338029 2.353859 2.421581 15 O 6.214046 3.337924 4.263884 3.453382 2.375880 16 H 5.267770 2.353753 3.453357 2.758333 3.229814 11 12 13 14 15 11 H 0.000000 12 H 1.786010 0.000000 13 H 1.786012 1.758987 0.000000 14 O 2.577847 3.119794 3.119816 0.000000 15 O 3.293889 2.647233 2.647226 2.236512 0.000000 16 H 4.027874 3.547769 3.547775 2.305979 0.984274 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6906040 0.6683310 0.6025358 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.5144689124 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.22D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000901 0.000017 0.000000 Rot= 1.000000 -0.000002 0.000129 -0.000002 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.353984759 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001914068 -0.000006157 0.016325406 2 6 -0.001914273 0.000006909 -0.016324820 3 6 0.000150596 -0.000002040 -0.000719740 4 1 -0.000023337 -0.000000206 -0.000101163 5 1 -0.000007607 -0.000015173 -0.000069494 6 1 -0.000007680 0.000014927 -0.000070886 7 8 0.002453374 -0.000002440 0.004619702 8 8 -0.000144009 -0.000002027 -0.001894640 9 1 -0.000543814 0.000000105 0.005687101 10 6 -0.000150840 0.000001758 0.000719901 11 1 0.000023334 0.000000184 0.000101287 12 1 0.000007656 -0.000014929 0.000070795 13 1 0.000007610 0.000015190 0.000069560 14 8 -0.002452969 0.000002084 -0.004619357 15 8 0.000143909 0.000001437 0.001894544 16 1 0.000543983 0.000000378 -0.005688196 ------------------------------------------------------------------- Cartesian Forces: Max 0.016325406 RMS 0.003732453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011212040 RMS 0.001876479 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00777 0.01666 0.01855 Eigenvalues --- 0.02598 0.03034 0.03558 0.03633 0.03965 Eigenvalues --- 0.06203 0.06490 0.07405 0.07444 0.07566 Eigenvalues --- 0.07571 0.11274 0.11816 0.14858 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22317 Eigenvalues --- 0.23519 0.26557 0.30363 0.33017 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35247 Eigenvalues --- 0.41109 0.45085 0.52402 0.61797 0.85972 Eigenvalues --- 0.894841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00097245D-04 EMin= 7.42982238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00857127 RMS(Int)= 0.00002406 Iteration 2 RMS(Cart)= 0.00003292 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.63605 -0.01121 0.00000 0.00000 -0.00000 8.63605 R2 2.83518 -0.00096 0.00000 0.00012 0.00012 2.83530 R3 2.29941 -0.00394 0.00000 -0.00706 -0.00705 2.29236 R4 2.54709 -0.00174 0.00000 -0.00355 -0.00354 2.54355 R5 2.83518 -0.00096 0.00000 0.00012 0.00012 2.83530 R6 2.29941 -0.00394 0.00000 -0.00706 -0.00705 2.29236 R7 2.54709 -0.00174 0.00000 -0.00355 -0.00354 2.54355 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.44795 0.00117 0.00000 0.04725 0.04727 4.49521 R12 1.86000 -0.00445 0.00000 -0.01201 -0.01200 1.84800 R13 4.44815 0.00117 0.00000 0.04727 0.04728 4.49543 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R17 1.86001 -0.00445 0.00000 -0.01201 -0.01200 1.84801 A1 2.19453 -0.00094 0.00000 -0.00586 -0.00585 2.18868 A2 1.97138 -0.00125 0.00000 -0.00716 -0.00715 1.96422 A3 2.11728 0.00220 0.00000 0.01302 0.01300 2.13028 A4 2.19453 -0.00094 0.00000 -0.00586 -0.00585 2.18868 A5 1.97137 -0.00125 0.00000 -0.00716 -0.00715 1.96422 A6 2.11728 0.00220 0.00000 0.01302 0.01300 2.13028 A7 1.91496 -0.00012 0.00000 -0.00010 -0.00010 1.91486 A8 1.91466 -0.00006 0.00000 0.00007 0.00007 1.91474 A9 1.91467 -0.00006 0.00000 0.00006 0.00006 1.91474 A10 1.92273 0.00008 0.00000 -0.00003 -0.00003 1.92271 A11 1.92274 0.00008 0.00000 -0.00002 -0.00002 1.92271 A12 1.87369 0.00008 0.00000 0.00002 0.00002 1.87371 A13 2.24347 -0.00028 0.00000 0.00079 0.00079 2.24426 A14 1.90530 -0.00188 0.00000 -0.00765 -0.00765 1.89765 A15 1.91496 -0.00012 0.00000 -0.00010 -0.00010 1.91486 A16 1.91467 -0.00006 0.00000 0.00006 0.00006 1.91473 A17 1.91467 -0.00006 0.00000 0.00007 0.00007 1.91474 A18 1.92273 0.00008 0.00000 -0.00002 -0.00002 1.92271 A19 1.92274 0.00008 0.00000 -0.00003 -0.00003 1.92271 A20 1.87369 0.00008 0.00000 0.00002 0.00002 1.87371 A21 2.24343 -0.00028 0.00000 0.00079 0.00079 2.24422 A22 1.90531 -0.00188 0.00000 -0.00766 -0.00765 1.89765 A23 3.15872 -0.00004 0.00000 -0.00615 -0.00615 3.15257 A24 3.15877 -0.00004 0.00000 -0.00614 -0.00614 3.15263 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00002 D2 2.11446 -0.00001 0.00000 -0.00002 -0.00003 2.11444 D3 -2.11455 0.00001 0.00000 0.00007 0.00007 -2.11448 D4 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D5 -1.02709 -0.00001 0.00000 -0.00008 -0.00008 -1.02717 D6 1.02708 0.00001 0.00000 0.00002 0.00002 1.02711 D7 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14159 D8 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D9 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D10 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 -0.00000 -0.00000 0.00000 -0.00003 -0.00002 -0.00003 D12 2.11450 -0.00001 0.00000 -0.00007 -0.00007 2.11443 D13 -2.11451 0.00001 0.00000 0.00003 0.00003 -2.11449 D14 3.14155 0.00000 0.00000 0.00003 0.00003 3.14158 D15 -1.02714 -0.00001 0.00000 -0.00002 -0.00002 -1.02716 D16 1.02704 0.00001 0.00000 0.00008 0.00008 1.02712 D17 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D18 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D19 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D20 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D21 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00000 D22 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.003381 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.034288 0.001800 NO RMS Displacement 0.008584 0.001200 NO Predicted change in Energy=-2.010340D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024369 -0.000009 -0.434863 2 6 0 0.024326 0.000002 4.134877 3 6 0 0.059062 0.000011 5.634850 4 1 0 -0.955029 0.000040 6.024932 5 1 0 0.598999 -0.879500 5.990534 6 1 0 0.599048 0.879497 5.990523 7 8 0 -0.980456 -0.000004 3.455216 8 8 0 1.255204 -0.000013 3.590242 9 1 0 1.167576 -0.000028 2.616256 10 6 0 -0.059183 0.000011 -1.934834 11 1 0 0.954888 0.000042 -2.324969 12 1 0 -0.599139 -0.879499 -2.290495 13 1 0 -0.599187 0.879498 -2.290476 14 8 0 0.980447 -0.000009 0.244746 15 8 0 -1.255220 -0.000013 0.109835 16 1 0 -1.167547 -0.000024 1.083820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.569999 0.000000 3 C 6.070286 1.500375 0.000000 4 H 6.526490 2.128719 1.086529 0.000000 5 H 6.515199 2.132425 1.091597 1.785995 0.000000 6 H 6.515195 2.132426 1.091597 1.785997 1.758997 7 O 4.005847 1.213064 2.414829 2.569842 3.113845 8 O 4.223598 1.345989 2.368792 3.288289 2.639224 9 H 3.275677 1.900851 3.215698 4.015536 3.533060 10 C 1.500375 6.070285 7.570607 8.010019 8.001138 11 H 2.128719 6.526527 8.010069 8.565548 8.369459 12 H 2.132424 6.515185 8.001115 8.369383 8.367256 13 H 2.132428 6.515170 8.001098 8.369353 8.550138 14 O 1.213064 4.005906 5.468287 6.095622 5.825211 15 O 1.345990 4.223529 5.679183 5.922709 6.228503 16 H 1.900855 3.275594 4.713432 4.945680 5.288668 6 7 8 9 10 6 H 0.000000 7 O 3.113862 0.000000 8 O 2.639209 2.239733 0.000000 9 H 3.533054 2.306056 0.977921 0.000000 10 C 8.001128 5.468215 5.679268 4.713529 0.000000 11 H 8.369436 6.095579 5.922830 4.945799 1.086529 12 H 8.550145 5.825127 6.228575 5.288757 1.091597 13 H 8.367240 5.825106 6.228576 5.288765 1.091597 14 O 5.825199 3.761948 3.356760 2.378881 2.414829 15 O 6.228510 3.356645 4.291324 3.485984 2.368792 16 H 5.288682 2.378765 3.485954 2.793056 3.215702 11 12 13 14 15 11 H 0.000000 12 H 1.785995 0.000000 13 H 1.785996 1.758997 0.000000 14 O 2.569842 3.113846 3.113861 0.000000 15 O 3.288289 2.639227 2.639207 2.239734 0.000000 16 H 4.015541 3.533067 3.533053 2.306062 0.977922 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6749296 0.6664668 0.6008449 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 359.5456409695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.23D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001726 -0.000011 -0.000000 Rot= 1.000000 0.000001 -0.000247 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.354185994 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043196 0.000001697 0.008603658 2 6 -0.000043288 -0.000001574 -0.008603399 3 6 -0.000004695 0.000000457 0.000000937 4 1 -0.000000619 0.000000050 0.000000416 5 1 -0.000000499 0.000000070 -0.000000945 6 1 -0.000000494 0.000000019 -0.000000598 7 8 -0.000017274 0.000000457 0.000015515 8 8 -0.000027424 0.000000202 0.000044253 9 1 0.000004080 0.000000323 -0.000017058 10 6 0.000004641 -0.000000514 -0.000000917 11 1 0.000000621 -0.000000055 -0.000000411 12 1 0.000000482 -0.000000001 0.000000582 13 1 0.000000510 -0.000000055 0.000000955 14 8 0.000017438 -0.000000664 -0.000015429 15 8 0.000027389 -0.000000607 -0.000043982 16 1 -0.000004064 0.000000197 0.000016424 ------------------------------------------------------------------- Cartesian Forces: Max 0.008603658 RMS 0.001756252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006152464 RMS 0.000901256 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 30 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2420D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00778 0.01681 0.01855 Eigenvalues --- 0.02606 0.03045 0.03558 0.03630 0.03966 Eigenvalues --- 0.06214 0.06522 0.07405 0.07444 0.07565 Eigenvalues --- 0.07571 0.11290 0.11816 0.14859 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22325 Eigenvalues --- 0.23537 0.26567 0.30369 0.33019 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41172 0.45089 0.52443 0.61799 0.86046 Eigenvalues --- 0.894911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91722438D-08 EMin= 7.42982553D-03 Quartic linear search produced a step of 0.00281. Iteration 1 RMS(Cart)= 0.00005251 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.63605 -0.00615 -0.00000 0.00000 0.00000 8.63605 R2 2.83530 -0.00000 0.00000 0.00002 0.00002 2.83532 R3 2.29236 -0.00068 -0.00002 0.00002 0.00000 2.29236 R4 2.54355 -0.00051 -0.00001 -0.00009 -0.00010 2.54345 R5 2.83530 -0.00000 0.00000 0.00002 0.00002 2.83532 R6 2.29236 -0.00068 -0.00002 0.00002 0.00000 2.29236 R7 2.54355 -0.00051 -0.00001 -0.00009 -0.00010 2.54345 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.49521 -0.00120 0.00013 0.00011 0.00024 4.49546 R12 1.84800 -0.00118 -0.00003 0.00007 0.00004 1.84804 R13 4.49543 -0.00120 0.00013 0.00011 0.00024 4.49567 R14 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R17 1.84801 -0.00118 -0.00003 0.00007 0.00004 1.84804 A1 2.18868 -0.00072 -0.00002 -0.00009 -0.00010 2.18858 A2 1.96422 -0.00071 -0.00002 0.00000 -0.00002 1.96421 A3 2.13028 0.00143 0.00004 0.00008 0.00012 2.13040 A4 2.18868 -0.00072 -0.00002 -0.00009 -0.00010 2.18858 A5 1.96422 -0.00071 -0.00002 0.00000 -0.00002 1.96420 A6 2.13028 0.00143 0.00004 0.00008 0.00012 2.13040 A7 1.91486 0.00000 -0.00000 0.00000 0.00000 1.91486 A8 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91473 A9 1.91474 -0.00000 0.00000 0.00000 0.00000 1.91474 A10 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A11 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A12 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A13 2.24426 -0.00017 0.00000 -0.00006 -0.00005 2.24420 A14 1.89765 -0.00071 -0.00002 0.00006 0.00004 1.89769 A15 1.91486 0.00000 -0.00000 0.00001 0.00001 1.91486 A16 1.91473 -0.00000 0.00000 0.00000 0.00000 1.91474 A17 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A18 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A19 1.92271 0.00000 -0.00000 -0.00000 -0.00000 1.92271 A20 1.87371 0.00000 0.00000 -0.00000 -0.00000 1.87371 A21 2.24422 -0.00017 0.00000 -0.00006 -0.00005 2.24416 A22 1.89765 -0.00071 -0.00002 0.00007 0.00004 1.89770 A23 3.15257 -0.00055 -0.00002 -0.00009 -0.00011 3.15247 A24 3.15263 -0.00055 -0.00002 -0.00009 -0.00011 3.15252 A25 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11444 -0.00000 -0.00000 -0.00001 -0.00001 2.11443 D3 -2.11448 -0.00000 0.00000 -0.00001 -0.00001 -2.11449 D4 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D5 -1.02717 0.00000 -0.00000 0.00001 0.00001 -1.02715 D6 1.02711 0.00000 0.00000 0.00001 0.00001 1.02712 D7 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D8 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D10 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D11 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D12 2.11443 0.00000 -0.00000 0.00001 0.00001 2.11444 D13 -2.11449 0.00000 0.00000 0.00001 0.00001 -2.11448 D14 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14156 D15 -1.02716 -0.00000 -0.00000 -0.00001 -0.00001 -1.02717 D16 1.02712 -0.00000 0.00000 -0.00001 -0.00001 1.02710 D17 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D18 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D19 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D21 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D22 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.404443D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.57 -DE/DX = -0.0062 ! ! R2 R(1,10) 1.5004 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2131 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.346 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5004 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2131 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.346 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.3788 -DE/DX = -0.0012 ! ! R12 R(8,9) 0.9779 -DE/DX = -0.0012 ! ! R13 R(9,14) 2.3789 -DE/DX = -0.0012 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9779 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 125.4021 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 112.5416 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.0563 -DE/DX = 0.0014 ! ! A4 A(3,2,7) 125.4021 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 112.5417 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.0563 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 109.7132 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7063 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7063 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1631 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1633 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3556 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.5865 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.7273 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.7132 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7062 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7064 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1631 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1632 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3556 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.5842 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.7276 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.6292 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.6326 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9986 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.001 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1483 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1506 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9984 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8523 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8489 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0003 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0003 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0004 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0016 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1477 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1511 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.999 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8517 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8495 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0001 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0006 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0006 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00848507 RMS(Int)= 0.00374118 Iteration 2 RMS(Cart)= 0.00001426 RMS(Int)= 0.00374117 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00374117 Iteration 1 RMS(Cart)= 0.00240055 RMS(Int)= 0.00105918 Iteration 2 RMS(Cart)= 0.00067956 RMS(Int)= 0.00116172 Iteration 3 RMS(Cart)= 0.00019242 RMS(Int)= 0.00122344 Iteration 4 RMS(Cart)= 0.00005449 RMS(Int)= 0.00124303 Iteration 5 RMS(Cart)= 0.00001543 RMS(Int)= 0.00124873 Iteration 6 RMS(Cart)= 0.00000437 RMS(Int)= 0.00125036 Iteration 7 RMS(Cart)= 0.00000124 RMS(Int)= 0.00125082 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00125095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022534 0.000004 -0.449882 2 6 0 0.022489 -0.000008 4.149897 3 6 0 0.059590 0.000007 5.649824 4 1 0 -0.953883 0.000036 6.041509 5 1 0 0.600090 -0.879502 6.004660 6 1 0 0.600137 0.879493 6.004645 7 8 0 -0.981791 -0.000007 3.463474 8 8 0 1.251049 -0.000009 3.594386 9 1 0 1.161463 -0.000018 2.614629 10 6 0 -0.059710 0.000007 -1.949809 11 1 0 0.953743 0.000030 -2.341545 12 1 0 -0.600230 -0.879503 -2.304611 13 1 0 -0.600272 0.879492 -2.304608 14 8 0 0.981781 -0.000001 0.236489 15 8 0 -1.251066 -0.000005 0.105691 16 1 0 -1.161438 -0.000015 1.085446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.600000 0.000000 3 C 6.100259 1.500386 0.000000 4 H 6.557864 2.128732 1.086529 0.000000 5 H 6.543876 2.132435 1.091597 1.785994 0.000000 6 H 6.543863 2.132438 1.091597 1.785996 1.758995 7 O 4.029210 1.216452 2.421694 2.578186 3.119853 8 O 4.240062 1.348314 2.375794 3.293954 2.647012 9 H 3.285282 1.911624 3.229014 4.027182 3.546962 10 C 1.500387 6.100259 7.600569 8.041188 8.030096 11 H 2.128733 6.557900 8.041237 8.597362 8.399868 12 H 2.132437 6.543850 8.030065 8.399785 8.395520 13 H 2.132437 6.543851 8.030063 8.399771 8.577812 14 O 1.216451 4.029268 5.491324 6.119236 5.847308 15 O 1.348315 4.239994 5.696950 5.943253 6.244848 16 H 1.911632 3.285200 4.724876 4.960407 5.298598 6 7 8 9 10 6 H 0.000000 7 O 3.119867 0.000000 8 O 2.646991 2.236675 0.000000 9 H 3.546947 2.305228 0.983845 0.000000 10 C 8.030083 5.491253 5.697033 4.724972 0.000000 11 H 8.399845 6.119195 5.943373 4.960526 1.086529 12 H 8.577803 5.847214 6.244912 5.298678 1.091597 13 H 8.395515 5.847209 6.244922 5.298693 1.091597 14 O 5.847289 3.777440 3.368677 2.384919 2.421694 15 O 6.244848 3.368563 4.293201 3.480671 2.375796 16 H 5.298603 2.384804 3.480643 2.781056 3.229021 11 12 13 14 15 11 H 0.000000 12 H 1.785994 0.000000 13 H 1.785996 1.758995 0.000000 14 O 2.578187 3.119852 3.119868 0.000000 15 O 3.293956 2.647010 2.646996 2.236675 0.000000 16 H 4.027190 3.546963 3.546958 2.305237 0.983847 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6895632 0.6608984 0.5964765 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 358.7228909556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000917 0.000006 0.000000 Rot= 1.000000 -0.000001 0.000131 -0.000001 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.353505822 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001930459 -0.000001509 0.016100316 2 6 -0.001930671 0.000002016 -0.016099783 3 6 0.000150811 -0.000000613 -0.000719701 4 1 -0.000023263 -0.000000060 -0.000101061 5 1 -0.000007605 -0.000015070 -0.000069992 6 1 -0.000007635 0.000015007 -0.000070401 7 8 0.002461510 -0.000000744 0.004632781 8 8 -0.000135672 -0.000000731 -0.001907251 9 1 -0.000547206 0.000000216 0.005700759 10 6 -0.000151042 0.000000407 0.000719851 11 1 0.000023261 0.000000043 0.000101176 12 1 0.000007615 -0.000015006 0.000070333 13 1 0.000007607 0.000015087 0.000070036 14 8 -0.002461105 0.000000471 -0.004632426 15 8 0.000135610 0.000000225 0.001907191 16 1 0.000547327 0.000000259 -0.005701828 ------------------------------------------------------------------- Cartesian Forces: Max 0.016100316 RMS 0.003693913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011050653 RMS 0.001856696 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00771 0.01667 0.01852 Eigenvalues --- 0.02604 0.03034 0.03557 0.03627 0.03965 Eigenvalues --- 0.06211 0.06507 0.07405 0.07444 0.07565 Eigenvalues --- 0.07571 0.11289 0.11817 0.14859 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22326 Eigenvalues --- 0.23528 0.26562 0.30368 0.33018 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41180 0.45084 0.52415 0.61813 0.85995 Eigenvalues --- 0.894971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00156092D-04 EMin= 7.42957135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00860670 RMS(Int)= 0.00002408 Iteration 2 RMS(Cart)= 0.00003301 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000252 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.01105 0.00000 0.00000 -0.00000 8.69274 R2 2.83532 -0.00096 0.00000 0.00012 0.00012 2.83544 R3 2.29876 -0.00394 0.00000 -0.00704 -0.00703 2.29173 R4 2.54795 -0.00172 0.00000 -0.00358 -0.00357 2.54437 R5 2.83532 -0.00096 0.00000 0.00012 0.00012 2.83544 R6 2.29876 -0.00394 0.00000 -0.00704 -0.00703 2.29173 R7 2.54794 -0.00172 0.00000 -0.00358 -0.00357 2.54437 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.50663 0.00121 0.00000 0.04728 0.04729 4.55391 R12 1.85920 -0.00442 0.00000 -0.01194 -0.01193 1.84726 R13 4.50684 0.00121 0.00000 0.04729 0.04731 4.55415 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.85920 -0.00442 0.00000 -0.01194 -0.01193 1.84727 A1 2.19509 -0.00092 0.00000 -0.00590 -0.00589 2.18920 A2 1.97072 -0.00123 0.00000 -0.00713 -0.00713 1.96359 A3 2.11738 0.00216 0.00000 0.01303 0.01302 2.13040 A4 2.19509 -0.00092 0.00000 -0.00590 -0.00589 2.18920 A5 1.97072 -0.00123 0.00000 -0.00713 -0.00712 1.96359 A6 2.11738 0.00216 0.00000 0.01303 0.01302 2.13039 A7 1.91486 -0.00012 0.00000 -0.00009 -0.00009 1.91477 A8 1.91473 -0.00006 0.00000 0.00006 0.00006 1.91480 A9 1.91474 -0.00006 0.00000 0.00007 0.00007 1.91481 A10 1.92271 0.00008 0.00000 -0.00002 -0.00002 1.92268 A11 1.92271 0.00008 0.00000 -0.00002 -0.00002 1.92269 A12 1.87371 0.00008 0.00000 0.00001 0.00001 1.87372 A13 2.24576 -0.00027 0.00000 0.00081 0.00081 2.24657 A14 1.90426 -0.00186 0.00000 -0.00763 -0.00762 1.89664 A15 1.91486 -0.00012 0.00000 -0.00009 -0.00009 1.91477 A16 1.91474 -0.00006 0.00000 0.00007 0.00007 1.91480 A17 1.91474 -0.00006 0.00000 0.00006 0.00006 1.91480 A18 1.92271 0.00008 0.00000 -0.00002 -0.00002 1.92268 A19 1.92271 0.00008 0.00000 -0.00002 -0.00002 1.92269 A20 1.87371 0.00008 0.00000 0.00001 0.00001 1.87372 A21 2.24572 -0.00027 0.00000 0.00081 0.00081 2.24653 A22 1.90427 -0.00186 0.00000 -0.00763 -0.00762 1.89665 A23 3.15736 -0.00002 0.00000 -0.00621 -0.00621 3.15115 A24 3.15742 -0.00002 0.00000 -0.00621 -0.00620 3.15122 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D2 2.11443 -0.00001 0.00000 -0.00006 -0.00006 2.11437 D3 -2.11449 0.00001 0.00000 0.00004 0.00004 -2.11445 D4 3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14159 D5 -1.02715 -0.00001 0.00000 -0.00003 -0.00003 -1.02718 D6 1.02712 0.00001 0.00000 0.00007 0.00007 1.02719 D7 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D8 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D10 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D11 -0.00002 -0.00000 0.00000 0.00002 0.00002 0.00000 D12 2.11444 -0.00001 0.00000 -0.00003 -0.00003 2.11441 D13 -2.11448 0.00001 0.00000 0.00006 0.00006 -2.11441 D14 3.14156 0.00000 0.00000 -0.00002 -0.00001 3.14155 D15 -1.02717 -0.00001 0.00000 -0.00006 -0.00006 -1.02723 D16 1.02710 0.00001 0.00000 0.00003 0.00003 1.02714 D17 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D18 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D19 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D20 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D21 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D22 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000916 0.000300 NO Maximum Displacement 0.034305 0.001800 NO RMS Displacement 0.008619 0.001200 NO Predicted change in Energy=-2.010666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026175 0.000020 -0.449844 2 6 0 0.026134 -0.000027 4.149858 3 6 0 0.060183 0.000011 5.649922 4 1 0 -0.954122 0.000046 6.039448 5 1 0 0.599905 -0.879499 6.005936 6 1 0 0.599954 0.879506 6.005900 7 8 0 -0.977706 -0.000018 3.469403 8 8 0 1.258001 -0.000018 3.606388 9 1 0 1.170489 -0.000026 2.632783 10 6 0 -0.060308 0.000010 -1.949907 11 1 0 0.953976 0.000029 -2.339490 12 1 0 -0.600055 -0.879506 -2.305870 13 1 0 -0.600094 0.879499 -2.305876 14 8 0 0.977702 0.000006 0.230554 15 8 0 -1.258012 -0.000008 0.093694 16 1 0 -1.170452 -0.000023 1.067296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.599999 0.000000 3 C 6.100377 1.500450 0.000000 4 H 6.555303 2.128721 1.086529 0.000000 5 H 6.545427 2.132536 1.091597 1.785980 0.000000 6 H 6.545392 2.132543 1.091597 1.785981 1.759004 7 O 4.033102 1.212729 2.414927 2.570153 3.113895 8 O 4.254659 1.346423 2.368712 3.288354 2.639016 9 H 3.306750 1.900281 3.214951 4.014890 3.532308 10 C 1.500451 6.100377 7.600783 8.039197 8.031491 11 H 2.128722 6.555343 8.039251 8.593453 8.399111 12 H 2.132542 6.545381 8.031443 8.399006 8.397977 13 H 2.132538 6.545397 8.031449 8.399000 8.580226 14 O 1.212729 4.033165 5.496488 6.121699 5.854168 15 O 1.346424 4.254585 5.710456 5.953515 6.259390 16 H 1.900285 3.306661 4.744989 4.976856 5.319568 6 7 8 9 10 6 H 0.000000 7 O 3.113902 0.000000 8 O 2.638986 2.239899 0.000000 9 H 3.532281 2.305358 0.977530 0.000000 10 C 8.031458 5.496411 5.710547 4.745092 0.000000 11 H 8.399068 6.121653 5.953645 4.976984 1.086529 12 H 8.580190 5.854049 6.259446 5.319643 1.091597 13 H 8.397960 5.854057 6.259467 5.319669 1.091597 14 O 5.854129 3.783353 3.387450 2.409952 2.414927 15 O 6.259374 3.387327 4.320803 3.513487 2.368713 16 H 5.319559 2.409828 3.513456 2.816160 3.214955 11 12 13 14 15 11 H 0.000000 12 H 1.785979 0.000000 13 H 1.785981 1.759004 0.000000 14 O 2.570154 3.113889 3.113908 0.000000 15 O 3.288354 2.639002 2.639000 2.239900 0.000000 16 H 4.014895 3.532293 3.532302 2.305364 0.977532 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6738712 0.6590544 0.5948021 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 358.7588747526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001745 0.000003 -0.000000 Rot= 1.000000 -0.000001 -0.000250 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.353707105 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049917 -0.000006554 0.008371503 2 6 -0.000050008 0.000007042 -0.008371248 3 6 -0.000004475 -0.000002079 0.000000794 4 1 -0.000000608 -0.000000210 0.000000363 5 1 -0.000000448 -0.000000110 0.000000022 6 1 -0.000000525 -0.000000152 -0.000001408 7 8 -0.000015910 -0.000002493 0.000015534 8 8 -0.000025784 -0.000002086 0.000040578 9 1 0.000004139 0.000000150 -0.000014026 10 6 0.000004421 0.000001922 -0.000000772 11 1 0.000000608 0.000000194 -0.000000356 12 1 0.000000513 0.000000159 0.000001356 13 1 0.000000459 0.000000116 0.000000024 14 8 0.000016066 0.000002168 -0.000015474 15 8 0.000025745 0.000001609 -0.000040343 16 1 -0.000004111 0.000000322 0.000013454 ------------------------------------------------------------------- Cartesian Forces: Max 0.008371503 RMS 0.001708868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005989245 RMS 0.000877191 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 31 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.0454D-01 2.2426D-01 Trust test= 1.00D+00 RLast= 7.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00772 0.01681 0.01852 Eigenvalues --- 0.02612 0.03045 0.03558 0.03624 0.03966 Eigenvalues --- 0.06224 0.06540 0.07406 0.07445 0.07565 Eigenvalues --- 0.07570 0.11304 0.11817 0.14860 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22334 Eigenvalues --- 0.23546 0.26572 0.30373 0.33020 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41237 0.45088 0.52456 0.61814 0.86068 Eigenvalues --- 0.895041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78889522D-08 EMin= 7.42958660D-03 Quartic linear search produced a step of 0.00299. Iteration 1 RMS(Cart)= 0.00005895 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.69274 -0.00599 -0.00000 0.00000 0.00000 8.69274 R2 2.83544 -0.00000 0.00000 0.00002 0.00002 2.83546 R3 2.29173 -0.00066 -0.00002 0.00002 0.00000 2.29173 R4 2.54437 -0.00049 -0.00001 -0.00008 -0.00009 2.54428 R5 2.83544 -0.00000 0.00000 0.00002 0.00002 2.83546 R6 2.29173 -0.00066 -0.00002 0.00002 0.00000 2.29173 R7 2.54437 -0.00049 -0.00001 -0.00008 -0.00009 2.54428 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R11 4.55391 -0.00117 0.00014 0.00011 0.00025 4.55416 R12 1.84726 -0.00115 -0.00004 0.00007 0.00003 1.84729 R13 4.55415 -0.00117 0.00014 0.00010 0.00025 4.55439 R14 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.84727 -0.00115 -0.00004 0.00007 0.00003 1.84730 A1 2.18920 -0.00070 -0.00002 -0.00008 -0.00010 2.18910 A2 1.96359 -0.00069 -0.00002 0.00000 -0.00002 1.96357 A3 2.13040 0.00139 0.00004 0.00008 0.00012 2.13051 A4 2.18920 -0.00070 -0.00002 -0.00008 -0.00010 2.18910 A5 1.96359 -0.00069 -0.00002 0.00000 -0.00002 1.96357 A6 2.13039 0.00139 0.00004 0.00008 0.00012 2.13051 A7 1.91477 0.00000 -0.00000 0.00000 0.00000 1.91477 A8 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A9 1.91481 -0.00000 0.00000 -0.00001 -0.00001 1.91480 A10 1.92268 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A11 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A12 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A13 2.24657 -0.00016 0.00000 -0.00004 -0.00004 2.24653 A14 1.89664 -0.00070 -0.00002 0.00006 0.00004 1.89668 A15 1.91477 0.00000 -0.00000 0.00001 0.00000 1.91477 A16 1.91480 -0.00000 0.00000 -0.00001 -0.00001 1.91480 A17 1.91480 0.00000 0.00000 0.00001 0.00001 1.91481 A18 1.92268 0.00000 -0.00000 -0.00000 -0.00000 1.92268 A19 1.92269 -0.00000 -0.00000 -0.00000 -0.00000 1.92268 A20 1.87372 0.00000 0.00000 -0.00000 -0.00000 1.87372 A21 2.24653 -0.00016 0.00000 -0.00004 -0.00004 2.24649 A22 1.89665 -0.00070 -0.00002 0.00006 0.00004 1.89669 A23 3.15115 -0.00053 -0.00002 -0.00010 -0.00011 3.15104 A24 3.15122 -0.00053 -0.00002 -0.00010 -0.00012 3.15110 A25 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00004 0.00000 -0.00000 0.00004 0.00004 0.00000 D2 2.11437 0.00000 -0.00000 0.00004 0.00004 2.11441 D3 -2.11445 0.00000 0.00000 0.00004 0.00004 -2.11441 D4 -3.14159 -0.00000 0.00000 -0.00005 -0.00005 3.14155 D5 -1.02718 -0.00000 -0.00000 -0.00005 -0.00005 -1.02723 D6 1.02719 -0.00000 0.00000 -0.00005 -0.00005 1.02713 D7 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14157 D8 -0.00002 0.00000 -0.00000 0.00005 0.00005 0.00003 D9 3.14157 0.00000 -0.00000 0.00005 0.00005 -3.14157 D10 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D11 0.00000 -0.00000 0.00000 -0.00004 -0.00004 -0.00004 D12 2.11441 -0.00000 -0.00000 -0.00004 -0.00004 2.11437 D13 -2.11441 -0.00000 0.00000 -0.00004 -0.00004 -2.11445 D14 3.14155 0.00000 -0.00000 0.00005 0.00005 -3.14159 D15 -1.02723 0.00000 -0.00000 0.00005 0.00005 -1.02718 D16 1.02714 0.00000 0.00000 0.00005 0.00005 1.02719 D17 3.14156 0.00000 -0.00000 0.00005 0.00005 -3.14157 D18 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D19 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14156 D20 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D21 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D22 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.141181D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.6 -DE/DX = -0.006 ! ! R2 R(1,10) 1.5005 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2127 -DE/DX = -0.0007 ! ! R4 R(1,15) 1.3464 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5005 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2127 -DE/DX = -0.0007 ! ! R7 R(2,8) 1.3464 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.4098 -DE/DX = -0.0012 ! ! R12 R(8,9) 0.9775 -DE/DX = -0.0012 ! ! R13 R(9,14) 2.41 -DE/DX = -0.0012 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9775 -DE/DX = -0.0012 ! ! A1 A(10,1,14) 125.4318 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 112.5056 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.0627 -DE/DX = 0.0014 ! ! A4 A(3,2,7) 125.4318 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 112.5056 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.0626 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 109.7081 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7098 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7103 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1617 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1618 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3563 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.7191 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.6697 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.7082 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7102 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.71 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1616 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1618 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3563 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.7166 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.67 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.5478 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.5514 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9987 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0013 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0023 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1444 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1491 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0002 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8531 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8534 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0014 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0013 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0015 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0009 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1467 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1469 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0025 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8559 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8505 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0016 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0012 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0011 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0014 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0015 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00849640 RMS(Int)= 0.00373955 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00373954 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00373954 Iteration 1 RMS(Cart)= 0.00240161 RMS(Int)= 0.00105780 Iteration 2 RMS(Cart)= 0.00067927 RMS(Int)= 0.00116016 Iteration 3 RMS(Cart)= 0.00019217 RMS(Int)= 0.00122171 Iteration 4 RMS(Cart)= 0.00005437 RMS(Int)= 0.00124123 Iteration 5 RMS(Cart)= 0.00001538 RMS(Int)= 0.00124691 Iteration 6 RMS(Cart)= 0.00000435 RMS(Int)= 0.00124853 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00124899 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00124912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024312 -0.000027 -0.464866 2 6 0 0.024270 0.000023 4.164879 3 6 0 0.060727 0.000007 5.664898 4 1 0 -0.952950 0.000023 6.056056 5 1 0 0.601027 -0.879509 6.020022 6 1 0 0.601064 0.879494 6.020035 7 8 0 -0.979085 0.000009 3.477692 8 8 0 1.253808 -0.000004 3.610503 9 1 0 1.164321 -0.000018 2.631140 10 6 0 -0.060850 0.000007 -1.964883 11 1 0 0.952805 0.000037 -2.356097 12 1 0 -0.601168 -0.879501 -2.319999 13 1 0 -0.601210 0.879501 -2.319969 14 8 0 0.979080 -0.000016 0.222266 15 8 0 -1.253820 -0.000011 0.089578 16 1 0 -1.164287 -0.000014 1.068940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.630000 0.000000 3 C 6.130353 1.500461 0.000000 4 H 6.586713 2.128734 1.086529 0.000000 5 H 6.574063 2.132552 1.091598 1.785979 0.000000 6 H 6.574084 2.132548 1.091597 1.785980 1.759002 7 O 4.056520 1.216120 2.421792 2.578496 3.119895 8 O 4.271091 1.348739 2.375706 3.294011 2.646778 9 H 3.316338 1.911040 3.228251 4.026523 3.546171 10 C 1.500462 6.130353 7.630749 8.070397 8.060418 11 H 2.128735 6.586752 8.070450 8.625324 8.429515 12 H 2.132547 6.574069 8.060410 8.429449 8.426222 13 H 2.132555 6.574037 8.060383 8.429413 8.607842 14 O 1.216119 4.056582 5.519566 6.145392 5.876257 15 O 1.348739 4.271018 5.728195 5.974059 6.275678 16 H 1.911047 3.316250 4.756416 4.991592 5.329452 6 7 8 9 10 6 H 0.000000 7 O 3.119915 0.000000 8 O 2.646778 2.236839 0.000000 9 H 3.546182 2.304526 0.983443 0.000000 10 C 8.060430 5.519491 5.728285 4.756518 0.000000 11 H 8.429517 6.145347 5.974188 4.991720 1.086529 12 H 8.607879 5.876188 6.275771 5.329560 1.091597 13 H 8.426217 5.876153 6.275757 5.329553 1.091597 14 O 5.876270 3.798974 3.399357 2.415985 2.421792 15 O 6.275702 3.399234 4.322628 3.508125 2.375708 16 H 5.329479 2.415862 3.508095 2.804083 3.228258 11 12 13 14 15 11 H 0.000000 12 H 1.785979 0.000000 13 H 1.785980 1.759002 0.000000 14 O 2.578497 3.119902 3.119908 0.000000 15 O 3.294013 2.646794 2.646764 2.236839 0.000000 16 H 4.026531 3.546196 3.546168 2.304534 0.983445 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6885080 0.6535792 0.5904969 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 357.9419220574 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.31D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000932 -0.000013 0.000000 Rot= 1.000000 0.000002 0.000133 0.000002 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.353040191 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001945925 0.000007530 0.015869828 2 6 -0.001946145 -0.000007461 -0.015869356 3 6 0.000150979 0.000002146 -0.000719677 4 1 -0.000023171 0.000000223 -0.000100952 5 1 -0.000007613 -0.000014874 -0.000070955 6 1 -0.000007554 0.000015181 -0.000069460 7 8 0.002469250 0.000002545 0.004645084 8 8 -0.000127595 0.000001775 -0.001919197 9 1 -0.000550781 0.000000426 0.005712966 10 6 -0.000151196 -0.000002217 0.000719817 11 1 0.000023171 -0.000000227 0.000101057 12 1 0.000007539 -0.000015173 0.000069434 13 1 0.000007614 0.000014895 0.000070958 14 8 -0.002468848 -0.000002663 -0.004644717 15 8 0.000127574 -0.000002133 0.001919172 16 1 0.000550852 0.000000030 -0.005714002 ------------------------------------------------------------------- Cartesian Forces: Max 0.015869828 RMS 0.003654399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010885265 RMS 0.001836440 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00765 0.01667 0.01849 Eigenvalues --- 0.02610 0.03034 0.03557 0.03622 0.03965 Eigenvalues --- 0.06220 0.06524 0.07406 0.07445 0.07565 Eigenvalues --- 0.07570 0.11303 0.11817 0.14860 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22335 Eigenvalues --- 0.23537 0.26567 0.30373 0.33019 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41245 0.45084 0.52428 0.61829 0.86017 Eigenvalues --- 0.895091000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.00080567D-04 EMin= 7.42910982D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00863852 RMS(Int)= 0.00002409 Iteration 2 RMS(Cart)= 0.00003307 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.74943 -0.01089 0.00000 0.00000 -0.00000 8.74943 R2 2.83546 -0.00096 0.00000 0.00012 0.00012 2.83558 R3 2.29813 -0.00393 0.00000 -0.00702 -0.00702 2.29112 R4 2.54875 -0.00170 0.00000 -0.00361 -0.00360 2.54515 R5 2.83546 -0.00096 0.00000 0.00012 0.00012 2.83558 R6 2.29813 -0.00393 0.00000 -0.00702 -0.00702 2.29112 R7 2.54875 -0.00170 0.00000 -0.00361 -0.00360 2.54515 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R11 4.56532 0.00125 0.00000 0.04729 0.04730 4.61262 R12 1.85844 -0.00439 0.00000 -0.01188 -0.01187 1.84657 R13 4.56555 0.00125 0.00000 0.04731 0.04732 4.61287 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.85844 -0.00440 0.00000 -0.01188 -0.01187 1.84657 A1 2.19561 -0.00090 0.00000 -0.00594 -0.00593 2.18968 A2 1.97008 -0.00121 0.00000 -0.00710 -0.00710 1.96299 A3 2.11749 0.00211 0.00000 0.01304 0.01303 2.13052 A4 2.19561 -0.00090 0.00000 -0.00594 -0.00593 2.18968 A5 1.97008 -0.00121 0.00000 -0.00710 -0.00710 1.96299 A6 2.11749 0.00211 0.00000 0.01304 0.01303 2.13052 A7 1.91477 -0.00012 0.00000 -0.00009 -0.00009 1.91468 A8 1.91481 -0.00006 0.00000 0.00006 0.00006 1.91486 A9 1.91480 -0.00006 0.00000 0.00007 0.00007 1.91487 A10 1.92268 0.00008 0.00000 -0.00002 -0.00002 1.92266 A11 1.92269 0.00008 0.00000 -0.00002 -0.00002 1.92266 A12 1.87372 0.00008 0.00000 0.00001 0.00001 1.87373 A13 2.24805 -0.00027 0.00000 0.00082 0.00082 2.24887 A14 1.90326 -0.00184 0.00000 -0.00760 -0.00759 1.89567 A15 1.91477 -0.00012 0.00000 -0.00009 -0.00009 1.91468 A16 1.91480 -0.00006 0.00000 0.00007 0.00007 1.91487 A17 1.91481 -0.00006 0.00000 0.00006 0.00006 1.91487 A18 1.92268 0.00008 0.00000 -0.00002 -0.00002 1.92266 A19 1.92268 0.00008 0.00000 -0.00002 -0.00002 1.92266 A20 1.87372 0.00008 0.00000 0.00001 0.00001 1.87373 A21 2.24800 -0.00027 0.00000 0.00082 0.00082 2.24882 A22 1.90327 -0.00184 0.00000 -0.00760 -0.00760 1.89568 A23 3.15596 -0.00000 0.00000 -0.00627 -0.00626 3.14970 A24 3.15602 -0.00000 0.00000 -0.00626 -0.00625 3.14977 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D2 2.11441 -0.00001 0.00000 -0.00007 -0.00007 2.11434 D3 -2.11441 0.00001 0.00000 0.00002 0.00002 -2.11439 D4 3.14155 0.00000 0.00000 0.00004 0.00003 3.14158 D5 -1.02723 -0.00001 0.00000 -0.00001 -0.00001 -1.02724 D6 1.02713 0.00001 0.00000 0.00008 0.00008 1.02722 D7 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D8 0.00003 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D9 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00000 D11 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D12 2.11437 -0.00001 0.00000 -0.00001 -0.00001 2.11435 D13 -2.11445 0.00001 0.00000 0.00008 0.00008 -2.11438 D14 -3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D15 -1.02717 -0.00001 0.00000 -0.00008 -0.00008 -1.02725 D16 1.02719 0.00001 0.00000 0.00001 0.00001 1.02720 D17 -3.14157 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D18 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D19 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D20 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D21 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.003389 0.000450 NO RMS Force 0.000918 0.000300 NO Maximum Displacement 0.034315 0.001800 NO RMS Displacement 0.008651 0.001200 NO Predicted change in Energy=-2.010315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028019 0.000004 -0.464824 2 6 0 0.027979 -0.000010 4.164837 3 6 0 0.061300 0.000010 5.664992 4 1 0 -0.953227 0.000036 6.053941 5 1 0 0.600805 -0.879504 6.021327 6 1 0 0.600844 0.879507 6.021308 7 8 0 -0.974936 -0.000009 3.483594 8 8 0 1.260815 -0.000014 3.622549 9 1 0 1.173452 -0.000024 2.649298 10 6 0 -0.061429 0.000009 -1.964978 11 1 0 0.953075 0.000029 -2.353987 12 1 0 -0.600957 -0.879506 -2.321275 13 1 0 -0.600992 0.879505 -2.321268 14 8 0 0.974937 -0.000002 0.216359 15 8 0 -1.260822 -0.000010 0.077537 16 1 0 -1.173407 -0.000021 1.050784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.629999 0.000000 3 C 6.130467 1.500526 0.000000 4 H 6.584095 2.128727 1.086529 0.000000 5 H 6.575645 2.132650 1.091597 1.785964 0.000000 6 H 6.575629 2.132653 1.091597 1.785965 1.759011 7 O 4.060376 1.212407 2.415013 2.570439 3.113931 8 O 4.285756 1.346833 2.368631 3.288411 2.638798 9 H 3.337857 1.899727 3.214233 4.014269 3.531570 10 C 1.500526 6.130467 7.630958 8.068356 8.061834 11 H 2.128728 6.584138 8.068414 8.621325 8.428735 12 H 2.132653 6.575615 8.061799 8.428637 8.428715 13 H 2.132652 6.575614 8.061792 8.428621 8.610303 14 O 1.212407 4.060444 5.524702 6.147778 5.883125 15 O 1.346833 4.285677 5.741748 5.984314 6.290295 16 H 1.899732 3.337761 4.776549 5.007999 5.350478 6 7 8 9 10 6 H 0.000000 7 O 3.113940 0.000000 8 O 2.638781 2.240064 0.000000 9 H 3.531558 2.304695 0.977163 0.000000 10 C 8.061817 5.524620 5.741845 4.776660 0.000000 11 H 8.428708 6.147729 5.984454 5.008137 1.086530 12 H 8.610293 5.883015 6.290369 5.350571 1.091597 13 H 8.428700 5.883009 6.290376 5.350584 1.091597 14 O 5.883104 3.804842 3.418165 2.441025 2.415013 15 O 6.290291 3.418033 4.350375 3.541136 2.368631 16 H 5.350481 2.440892 3.541102 2.839541 3.214237 11 12 13 14 15 11 H 0.000000 12 H 1.785964 0.000000 13 H 1.785965 1.759011 0.000000 14 O 2.570439 3.113929 3.113942 0.000000 15 O 3.288411 2.638794 2.638785 2.240065 0.000000 16 H 4.014274 3.531568 3.531566 2.304701 0.977165 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6728074 0.6517560 0.5888396 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 357.9827018069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.32D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001763 0.000008 -0.000000 Rot= 1.000000 -0.000001 -0.000252 -0.000002 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.353241468 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056191 -0.000002032 0.008136367 2 6 -0.000056282 0.000002300 -0.008136133 3 6 -0.000004249 -0.000000674 0.000000649 4 1 -0.000000587 -0.000000071 0.000000314 5 1 -0.000000452 -0.000000026 -0.000000375 6 1 -0.000000481 -0.000000059 -0.000000870 7 8 -0.000014549 -0.000000857 0.000015871 8 8 -0.000024213 -0.000000796 0.000037197 9 1 0.000004209 0.000000207 -0.000010901 10 6 0.000004200 0.000000591 -0.000000631 11 1 0.000000587 0.000000061 -0.000000308 12 1 0.000000472 0.000000067 0.000000840 13 1 0.000000460 0.000000033 0.000000400 14 8 0.000014691 0.000000625 -0.000015835 15 8 0.000024179 0.000000419 -0.000036987 16 1 -0.000004178 0.000000213 0.000010402 ------------------------------------------------------------------- Cartesian Forces: Max 0.008136367 RMS 0.001660877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005823623 RMS 0.000852782 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 32 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 5.0454D-01 2.2426D-01 Trust test= 1.00D+00 RLast= 7.48D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00766 0.01682 0.01848 Eigenvalues --- 0.02618 0.03045 0.03557 0.03619 0.03966 Eigenvalues --- 0.06233 0.06557 0.07406 0.07445 0.07564 Eigenvalues --- 0.07570 0.11317 0.11817 0.14861 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22342 Eigenvalues --- 0.23554 0.26577 0.30377 0.33021 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41297 0.45088 0.52471 0.61829 0.86090 Eigenvalues --- 0.895161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54039796D-08 EMin= 7.42915766D-03 Quartic linear search produced a step of 0.00323. Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.74943 -0.00582 -0.00000 0.00000 0.00000 8.74943 R2 2.83558 -0.00000 0.00000 0.00002 0.00002 2.83560 R3 2.29112 -0.00065 -0.00002 0.00002 -0.00000 2.29112 R4 2.54515 -0.00047 -0.00001 -0.00008 -0.00009 2.54506 R5 2.83558 -0.00000 0.00000 0.00002 0.00002 2.83560 R6 2.29112 -0.00065 -0.00002 0.00002 -0.00000 2.29112 R7 2.54515 -0.00047 -0.00001 -0.00008 -0.00009 2.54506 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R11 4.61262 -0.00113 0.00015 0.00010 0.00026 4.61287 R12 1.84657 -0.00112 -0.00004 0.00006 0.00002 1.84659 R13 4.61287 -0.00113 0.00015 0.00010 0.00026 4.61312 R14 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.84657 -0.00112 -0.00004 0.00006 0.00002 1.84660 A1 2.18968 -0.00068 -0.00002 -0.00008 -0.00010 2.18958 A2 1.96299 -0.00067 -0.00002 0.00000 -0.00002 1.96297 A3 2.13052 0.00135 0.00004 0.00007 0.00012 2.13064 A4 2.18968 -0.00068 -0.00002 -0.00008 -0.00010 2.18958 A5 1.96299 -0.00067 -0.00002 0.00000 -0.00002 1.96297 A6 2.13052 0.00135 0.00004 0.00007 0.00012 2.13064 A7 1.91468 0.00000 -0.00000 0.00000 0.00000 1.91469 A8 1.91486 -0.00000 0.00000 0.00000 0.00000 1.91487 A9 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91487 A10 1.92266 0.00000 -0.00000 -0.00000 -0.00000 1.92266 A11 1.92266 0.00000 -0.00000 -0.00000 -0.00000 1.92266 A12 1.87373 0.00000 0.00000 -0.00000 -0.00000 1.87373 A13 2.24887 -0.00015 0.00000 -0.00003 -0.00003 2.24884 A14 1.89567 -0.00068 -0.00002 0.00006 0.00003 1.89570 A15 1.91468 0.00000 -0.00000 0.00000 0.00000 1.91469 A16 1.91487 -0.00000 0.00000 -0.00000 -0.00000 1.91487 A17 1.91487 -0.00000 0.00000 0.00000 0.00000 1.91487 A18 1.92266 0.00000 -0.00000 -0.00000 -0.00000 1.92266 A19 1.92266 0.00000 -0.00000 -0.00000 -0.00000 1.92266 A20 1.87373 0.00000 0.00000 -0.00000 -0.00000 1.87373 A21 2.24882 -0.00015 0.00000 -0.00003 -0.00003 2.24880 A22 1.89568 -0.00068 -0.00002 0.00006 0.00003 1.89571 A23 3.14970 -0.00052 -0.00002 -0.00010 -0.00012 3.14958 A24 3.14977 -0.00052 -0.00002 -0.00011 -0.00013 3.14964 A25 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D2 2.11434 0.00000 -0.00000 0.00002 0.00002 2.11436 D3 -2.11439 0.00000 0.00000 0.00001 0.00001 -2.11438 D4 3.14158 -0.00000 0.00000 -0.00002 -0.00001 3.14157 D5 -1.02724 -0.00000 -0.00000 -0.00001 -0.00001 -1.02725 D6 1.02722 -0.00000 0.00000 -0.00002 -0.00002 1.02720 D7 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D9 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D12 2.11435 -0.00000 -0.00000 -0.00001 -0.00001 2.11434 D13 -2.11438 -0.00000 0.00000 -0.00001 -0.00001 -2.11439 D14 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14158 D15 -1.02725 0.00000 -0.00000 0.00002 0.00002 -1.02723 D16 1.02720 0.00000 0.00000 0.00002 0.00002 1.02722 D17 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 D18 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D21 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00000 D22 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.379593D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.63 -DE/DX = -0.0058 ! ! R2 R(1,10) 1.5005 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2124 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3468 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5005 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2124 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3468 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.4409 -DE/DX = -0.0011 ! ! R12 R(8,9) 0.9772 -DE/DX = -0.0011 ! ! R13 R(9,14) 2.441 -DE/DX = -0.0011 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9772 -DE/DX = -0.0011 ! ! A1 A(10,1,14) 125.4592 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 112.4708 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.0699 -DE/DX = 0.0014 ! ! A4 A(3,2,7) 125.4593 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 112.4709 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.0699 -DE/DX = 0.0014 ! ! A7 A(2,3,4) 109.7033 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7136 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7139 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1602 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1603 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3569 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.8507 -DE/DX = -0.0002 ! ! A14 A(2,8,9) 108.6139 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.7034 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7137 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7137 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1602 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1603 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3569 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.8481 -DE/DX = -0.0002 ! ! A22 A(1,15,16) 108.6142 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.4647 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.4685 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9988 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0012 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0013 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1429 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1456 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9995 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8563 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8552 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0004 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0005 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0005 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1436 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1449 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 179.9986 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8572 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8543 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0006 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0002 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0006 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0007 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00850794 RMS(Int)= 0.00373790 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00373789 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00373789 Iteration 1 RMS(Cart)= 0.00240270 RMS(Int)= 0.00105641 Iteration 2 RMS(Cart)= 0.00067898 RMS(Int)= 0.00115859 Iteration 3 RMS(Cart)= 0.00019192 RMS(Int)= 0.00121997 Iteration 4 RMS(Cart)= 0.00005425 RMS(Int)= 0.00123942 Iteration 5 RMS(Cart)= 0.00001534 RMS(Int)= 0.00124507 Iteration 6 RMS(Cart)= 0.00000434 RMS(Int)= 0.00124668 Iteration 7 RMS(Cart)= 0.00000123 RMS(Int)= 0.00124714 Iteration 8 RMS(Cart)= 0.00000035 RMS(Int)= 0.00124727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026129 -0.000010 -0.479847 2 6 0 0.026089 0.000006 4.179860 3 6 0 0.061860 0.000007 5.679970 4 1 0 -0.952029 0.000026 6.070579 5 1 0 0.601949 -0.879508 6.035417 6 1 0 0.601984 0.879501 6.035415 7 8 0 -0.976357 0.000001 3.491914 8 8 0 1.256584 -0.000008 3.626637 9 1 0 1.167230 -0.000018 2.647640 10 6 0 -0.061988 0.000007 -1.979956 11 1 0 0.951878 0.000030 -2.370625 12 1 0 -0.602098 -0.879505 -2.335378 13 1 0 -0.602133 0.879504 -2.335362 14 8 0 0.976358 -0.000008 0.208040 15 8 0 -1.256592 -0.000009 0.073449 16 1 0 -1.167188 -0.000015 1.052443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.660000 0.000000 3 C 6.160446 1.500537 0.000000 4 H 6.615540 2.128740 1.086529 0.000000 5 H 6.604292 2.132663 1.091598 1.785963 0.000000 6 H 6.604294 2.132663 1.091597 1.785965 1.759009 7 O 4.083848 1.215800 2.421877 2.578780 3.119936 8 O 4.302158 1.349138 2.375614 3.294059 2.646562 9 H 3.347429 1.910471 3.227517 4.025887 3.545430 10 C 1.500538 6.160446 7.660928 8.099586 8.090771 11 H 2.128741 6.615583 8.099643 8.653253 8.459171 12 H 2.132662 6.604278 8.090748 8.459086 8.456947 13 H 2.132665 6.604263 8.090733 8.459063 8.637933 14 O 1.215799 4.083915 5.547822 6.171551 5.905254 15 O 1.349139 4.302079 5.759462 6.004859 6.306565 16 H 1.910478 3.347335 4.787961 5.022747 5.360353 6 7 8 9 10 6 H 0.000000 7 O 3.119949 0.000000 8 O 2.646554 2.237002 0.000000 9 H 3.545430 2.303858 0.983066 0.000000 10 C 8.090769 5.547741 5.759559 4.788071 0.000000 11 H 8.459160 6.171503 6.004998 5.022884 1.086529 12 H 8.637945 5.905161 6.306651 5.360456 1.091597 13 H 8.456938 5.905143 6.306648 5.360459 1.091597 14 O 5.905251 3.820592 3.430063 2.447056 2.421877 15 O 6.306575 3.429932 4.352150 3.535729 2.375616 16 H 5.360367 2.446923 3.535696 2.827395 3.227524 11 12 13 14 15 11 H 0.000000 12 H 1.785963 0.000000 13 H 1.785964 1.759009 0.000000 14 O 2.578781 3.119938 3.119946 0.000000 15 O 3.294061 2.646568 2.646550 2.237002 0.000000 16 H 4.025895 3.545442 3.545428 2.303867 0.983068 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6874451 0.6463719 0.5845962 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 357.1714266303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.35D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000947 -0.000003 0.000000 Rot= 1.000000 0.000001 0.000136 0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.352588022 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001960467 0.000002539 0.015635687 2 6 -0.001960696 -0.000002266 -0.015635260 3 6 0.000151111 0.000000635 -0.000719640 4 1 -0.000023066 0.000000066 -0.000100834 5 1 -0.000007549 -0.000014964 -0.000070453 6 1 -0.000007532 0.000015069 -0.000070006 7 8 0.002476615 0.000000738 0.004656713 8 8 -0.000119798 0.000000412 -0.001930444 9 1 -0.000554435 0.000000300 0.005723817 10 6 -0.000151320 -0.000000761 0.000719774 11 1 0.000023068 -0.000000078 0.000100935 12 1 0.000007518 -0.000015067 0.000069958 13 1 0.000007550 0.000014976 0.000070477 14 8 -0.002476206 -0.000000929 -0.004656337 15 8 0.000119806 -0.000000805 0.001930449 16 1 0.000554468 0.000000135 -0.005724835 ------------------------------------------------------------------- Cartesian Forces: Max 0.015635687 RMS 0.003614243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010717087 RMS 0.001815873 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00759 0.01667 0.01846 Eigenvalues --- 0.02615 0.03034 0.03556 0.03616 0.03965 Eigenvalues --- 0.06230 0.06542 0.07406 0.07445 0.07564 Eigenvalues --- 0.07569 0.11316 0.11818 0.14861 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22343 Eigenvalues --- 0.23545 0.26572 0.30377 0.33020 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41306 0.45083 0.52442 0.61844 0.86039 Eigenvalues --- 0.895211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99924154D-04 EMin= 7.42813075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00866871 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00003311 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.01072 0.00000 0.00000 -0.00000 8.80612 R2 2.83560 -0.00096 0.00000 0.00012 0.00012 2.83573 R3 2.29753 -0.00392 0.00000 -0.00700 -0.00700 2.29053 R4 2.54950 -0.00168 0.00000 -0.00363 -0.00363 2.54588 R5 2.83560 -0.00096 0.00000 0.00012 0.00012 2.83572 R6 2.29753 -0.00392 0.00000 -0.00700 -0.00700 2.29053 R7 2.54950 -0.00168 0.00000 -0.00363 -0.00362 2.54588 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05324 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.62402 0.00128 0.00000 0.04730 0.04731 4.67132 R12 1.85773 -0.00437 0.00000 -0.01182 -0.01181 1.84592 R13 4.62427 0.00128 0.00000 0.04731 0.04733 4.67159 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05324 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R17 1.85773 -0.00437 0.00000 -0.01182 -0.01181 1.84592 A1 2.19609 -0.00088 0.00000 -0.00597 -0.00597 2.19012 A2 1.96947 -0.00119 0.00000 -0.00708 -0.00707 1.96240 A3 2.11763 0.00207 0.00000 0.01305 0.01304 2.13066 A4 2.19609 -0.00088 0.00000 -0.00597 -0.00597 2.19012 A5 1.96947 -0.00119 0.00000 -0.00708 -0.00707 1.96240 A6 2.11763 0.00207 0.00000 0.01305 0.01304 2.13066 A7 1.91469 -0.00012 0.00000 -0.00008 -0.00008 1.91461 A8 1.91487 -0.00006 0.00000 0.00006 0.00006 1.91493 A9 1.91487 -0.00006 0.00000 0.00006 0.00006 1.91492 A10 1.92266 0.00008 0.00000 -0.00002 -0.00002 1.92263 A11 1.92266 0.00008 0.00000 -0.00002 -0.00002 1.92264 A12 1.87373 0.00008 0.00000 0.00001 0.00001 1.87374 A13 2.25031 -0.00027 0.00000 0.00084 0.00084 2.25115 A14 1.90229 -0.00183 0.00000 -0.00757 -0.00757 1.89473 A15 1.91469 -0.00012 0.00000 -0.00008 -0.00008 1.91461 A16 1.91487 -0.00006 0.00000 0.00006 0.00006 1.91492 A17 1.91487 -0.00006 0.00000 0.00006 0.00006 1.91493 A18 1.92266 0.00008 0.00000 -0.00002 -0.00002 1.92263 A19 1.92266 0.00008 0.00000 -0.00002 -0.00002 1.92263 A20 1.87373 0.00008 0.00000 0.00001 0.00001 1.87374 A21 2.25027 -0.00027 0.00000 0.00083 0.00083 2.25110 A22 1.90230 -0.00183 0.00000 -0.00758 -0.00757 1.89473 A23 3.15453 0.00002 0.00000 -0.00631 -0.00631 3.14822 A24 3.15460 0.00002 0.00000 -0.00630 -0.00630 3.14830 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 A26 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 -0.00001 -0.00000 0.00000 0.00002 0.00002 0.00001 D2 2.11436 -0.00001 0.00000 -0.00003 -0.00003 2.11433 D3 -2.11438 0.00001 0.00000 0.00006 0.00006 -2.11432 D4 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14155 D5 -1.02725 -0.00001 0.00000 -0.00006 -0.00006 -1.02731 D6 1.02720 0.00001 0.00000 0.00003 0.00003 1.02723 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 D8 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D9 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D10 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D11 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D12 2.11434 -0.00001 0.00000 -0.00006 -0.00006 2.11429 D13 -2.11439 0.00001 0.00000 0.00003 0.00003 -2.11436 D14 3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -1.02723 -0.00001 0.00000 -0.00002 -0.00002 -1.02725 D16 1.02722 0.00001 0.00000 0.00007 0.00007 1.02728 D17 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D18 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D19 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D20 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D21 0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 D22 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 Item Value Threshold Converged? Maximum Force 0.003391 0.000450 NO RMS Force 0.000920 0.000300 NO Maximum Displacement 0.034324 0.001800 NO RMS Displacement 0.008681 0.001200 NO Predicted change in Energy=-2.009557D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029897 -0.000029 -0.479802 2 6 0 0.029861 0.000024 4.179814 3 6 0 0.062415 0.000008 5.680062 4 1 0 -0.952342 0.000020 6.068411 5 1 0 0.601696 -0.879512 6.036722 6 1 0 0.601723 0.879505 6.036734 7 8 0 -0.972146 0.000010 3.497786 8 8 0 1.263645 -0.000006 3.638724 9 1 0 1.176461 -0.000022 2.665804 10 6 0 -0.062548 0.000008 -1.980048 11 1 0 0.952185 0.000035 -2.368462 12 1 0 -0.601849 -0.879503 -2.336697 13 1 0 -0.601882 0.879514 -2.336663 14 8 0 0.972153 -0.000018 0.202161 15 8 0 -1.263647 -0.000015 0.061367 16 1 0 -1.176407 -0.000019 1.034283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.659999 0.000000 3 C 6.160555 1.500601 0.000000 4 H 6.612866 2.128737 1.086530 0.000000 5 H 6.605867 2.132765 1.091598 1.785949 0.000000 6 H 6.605888 2.132760 1.091597 1.785950 1.759017 7 O 4.087669 1.212097 2.415087 2.570701 3.113957 8 O 4.316886 1.347220 2.368547 3.288461 2.638580 9 H 3.368996 1.899189 3.213542 4.013669 3.530856 10 C 1.500601 6.160555 7.661129 8.097495 8.092180 11 H 2.128737 6.612912 8.097557 8.649164 8.458343 12 H 2.132759 6.605872 8.092170 8.458265 8.459472 13 H 2.132766 6.605836 8.092138 8.458226 8.640390 14 O 1.212097 4.087742 5.552929 6.173861 5.912093 15 O 1.347220 4.316801 5.773056 6.015105 6.321225 16 H 1.899194 3.368894 4.808112 5.039112 5.381408 6 7 8 9 10 6 H 0.000000 7 O 3.113974 0.000000 8 O 2.638585 2.240228 0.000000 9 H 3.530872 2.304063 0.976818 0.000000 10 C 8.092191 5.552841 5.773160 4.808231 0.000000 11 H 8.458345 6.173809 6.015254 5.039259 1.086530 12 H 8.640430 5.912010 6.321331 5.381532 1.091597 13 H 8.459458 5.911972 6.321312 5.381520 1.091598 14 O 5.912107 3.826414 3.448902 2.472099 2.415087 15 O 6.321248 3.448761 4.380033 3.568924 2.368547 16 H 5.381433 2.471957 3.568888 2.863189 3.213545 11 12 13 14 15 11 H 0.000000 12 H 1.785950 0.000000 13 H 1.785950 1.759017 0.000000 14 O 2.570701 3.113965 3.113967 0.000000 15 O 3.288461 2.638595 2.638570 2.240229 0.000000 16 H 4.013674 3.530880 3.530854 2.304069 0.976820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6717405 0.6445699 0.5829564 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 357.2169479021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.36D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001779 -0.000007 0.000000 Rot= 1.000000 0.000001 -0.000255 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.352789254 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061936 0.000007622 0.007898934 2 6 -0.000062026 -0.000007813 -0.007898729 3 6 -0.000004016 0.000002311 0.000000534 4 1 -0.000000563 0.000000234 0.000000271 5 1 -0.000000477 0.000000173 -0.000001364 6 1 -0.000000409 0.000000148 0.000000229 7 8 -0.000013260 0.000002621 0.000016260 8 8 -0.000022763 0.000001932 0.000034187 9 1 0.000004364 0.000000349 -0.000007992 10 6 0.000003976 -0.000002253 -0.000000522 11 1 0.000000564 -0.000000231 -0.000000269 12 1 0.000000405 -0.000000133 -0.000000212 13 1 0.000000482 -0.000000161 0.000001343 14 8 0.000013389 -0.000002681 -0.000016247 15 8 0.000022739 -0.000002143 -0.000033987 16 1 -0.000004340 0.000000026 0.000007565 ------------------------------------------------------------------- Cartesian Forces: Max 0.007898934 RMS 0.001612422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005656152 RMS 0.000828111 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 33 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2424D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00760 0.01682 0.01845 Eigenvalues --- 0.02623 0.03045 0.03556 0.03613 0.03966 Eigenvalues --- 0.06244 0.06574 0.07406 0.07445 0.07563 Eigenvalues --- 0.07569 0.11329 0.11818 0.14862 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22349 Eigenvalues --- 0.23563 0.26582 0.30381 0.33022 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35177 0.35248 Eigenvalues --- 0.41353 0.45087 0.52485 0.61844 0.86112 Eigenvalues --- 0.895281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50957922D-08 EMin= 7.42827801D-03 Quartic linear search produced a step of 0.00347. Iteration 1 RMS(Cart)= 0.00006913 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.80612 -0.00566 -0.00000 0.00000 0.00000 8.80612 R2 2.83573 -0.00000 0.00000 0.00002 0.00002 2.83575 R3 2.29053 -0.00063 -0.00002 0.00002 -0.00000 2.29053 R4 2.54588 -0.00046 -0.00001 -0.00007 -0.00008 2.54579 R5 2.83572 -0.00000 0.00000 0.00002 0.00002 2.83575 R6 2.29053 -0.00063 -0.00002 0.00002 -0.00000 2.29053 R7 2.54588 -0.00046 -0.00001 -0.00007 -0.00008 2.54579 R8 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 -0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.67132 -0.00110 0.00016 0.00010 0.00027 4.67159 R12 1.84592 -0.00109 -0.00004 0.00006 0.00002 1.84593 R13 4.67159 -0.00110 0.00016 0.00010 0.00027 4.67186 R14 2.05324 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R17 1.84592 -0.00109 -0.00004 0.00006 0.00002 1.84594 A1 2.19012 -0.00066 -0.00002 -0.00007 -0.00009 2.19003 A2 1.96240 -0.00065 -0.00002 0.00000 -0.00002 1.96238 A3 2.13066 0.00131 0.00005 0.00007 0.00012 2.13078 A4 2.19012 -0.00066 -0.00002 -0.00007 -0.00009 2.19003 A5 1.96240 -0.00065 -0.00002 0.00000 -0.00002 1.96238 A6 2.13066 0.00131 0.00005 0.00007 0.00012 2.13078 A7 1.91461 0.00000 -0.00000 0.00000 0.00000 1.91461 A8 1.91493 -0.00000 0.00000 -0.00001 -0.00001 1.91492 A9 1.91492 0.00000 0.00000 0.00001 0.00001 1.91493 A10 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A11 1.92264 -0.00000 -0.00000 -0.00000 -0.00000 1.92263 A12 1.87374 0.00000 0.00000 -0.00000 -0.00000 1.87374 A13 2.25115 -0.00014 0.00000 -0.00001 -0.00001 2.25114 A14 1.89473 -0.00066 -0.00003 0.00005 0.00003 1.89475 A15 1.91461 0.00000 -0.00000 0.00000 0.00000 1.91461 A16 1.91492 0.00000 0.00000 0.00001 0.00001 1.91493 A17 1.91493 -0.00000 0.00000 -0.00001 -0.00001 1.91493 A18 1.92263 -0.00000 -0.00000 -0.00000 -0.00000 1.92263 A19 1.92263 0.00000 -0.00000 -0.00000 -0.00000 1.92263 A20 1.87374 0.00000 0.00000 -0.00000 -0.00000 1.87373 A21 2.25110 -0.00014 0.00000 -0.00001 -0.00001 2.25109 A22 1.89473 -0.00066 -0.00003 0.00006 0.00003 1.89476 A23 3.14822 -0.00051 -0.00002 -0.00011 -0.00013 3.14809 A24 3.14830 -0.00051 -0.00002 -0.00011 -0.00014 3.14816 A25 3.14157 0.00000 -0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00001 -0.00000 0.00000 -0.00005 -0.00005 -0.00004 D2 2.11433 -0.00000 -0.00000 -0.00004 -0.00004 2.11429 D3 -2.11432 -0.00000 0.00000 -0.00005 -0.00005 -2.11436 D4 3.14155 0.00000 -0.00000 0.00005 0.00005 -3.14158 D5 -1.02731 0.00000 -0.00000 0.00006 0.00006 -1.02725 D6 1.02723 0.00000 0.00000 0.00006 0.00006 1.02728 D7 3.14157 0.00000 -0.00000 0.00006 0.00006 -3.14156 D8 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D9 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14156 D10 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D11 -0.00004 0.00000 -0.00000 0.00005 0.00005 0.00001 D12 2.11429 0.00000 -0.00000 0.00005 0.00005 2.11434 D13 -2.11436 0.00000 0.00000 0.00005 0.00005 -2.11431 D14 -3.14158 -0.00000 0.00000 -0.00006 -0.00006 3.14155 D15 -1.02725 -0.00000 -0.00000 -0.00006 -0.00006 -1.02731 D16 1.02728 -0.00000 0.00000 -0.00006 -0.00006 1.02722 D17 -3.14157 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D18 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00003 D19 3.14156 0.00000 -0.00000 0.00006 0.00006 -3.14157 D20 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D21 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D22 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000233 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-1.749136D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.66 -DE/DX = -0.0057 ! ! R2 R(1,10) 1.5006 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2121 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3472 -DE/DX = -0.0005 ! ! R5 R(2,3) 1.5006 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2121 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3472 -DE/DX = -0.0005 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.472 -DE/DX = -0.0011 ! ! R12 R(8,9) 0.9768 -DE/DX = -0.0011 ! ! R13 R(9,14) 2.4721 -DE/DX = -0.0011 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9768 -DE/DX = -0.0011 ! ! A1 A(10,1,14) 125.4847 -DE/DX = -0.0007 ! ! A2 A(10,1,15) 112.4373 -DE/DX = -0.0007 ! ! A3 A(14,1,15) 122.078 -DE/DX = 0.0013 ! ! A4 A(3,2,7) 125.4847 -DE/DX = -0.0007 ! ! A5 A(3,2,8) 112.4373 -DE/DX = -0.0007 ! ! A6 A(7,2,8) 122.0779 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 109.6988 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7174 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7171 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1588 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1589 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3574 -DE/DX = 0.0 ! ! A13 A(2,7,16) 128.9815 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.5598 -DE/DX = -0.0007 ! ! A15 A(1,10,11) 109.6988 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.717 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7175 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1588 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1588 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3574 -DE/DX = 0.0 ! ! A21 A(1,14,9) 128.9786 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.5601 -DE/DX = -0.0007 ! ! A23 L(8,9,14,7,-1) 180.3799 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.3841 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0011 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1423 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1414 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0022 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8605 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8558 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0016 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0015 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0014 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0013 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0022 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1397 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.144 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0008 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8574 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.859 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0015 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0017 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0011 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.001 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00851969 RMS(Int)= 0.00373624 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00373624 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00373624 Iteration 1 RMS(Cart)= 0.00240384 RMS(Int)= 0.00105502 Iteration 2 RMS(Cart)= 0.00067870 RMS(Int)= 0.00115701 Iteration 3 RMS(Cart)= 0.00019168 RMS(Int)= 0.00121822 Iteration 4 RMS(Cart)= 0.00005414 RMS(Int)= 0.00123760 Iteration 5 RMS(Cart)= 0.00001529 RMS(Int)= 0.00124323 Iteration 6 RMS(Cart)= 0.00000432 RMS(Int)= 0.00124483 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.00124528 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00124541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027983 0.000025 -0.494827 2 6 0 0.027945 -0.000032 4.194839 3 6 0 0.062991 0.000008 5.695042 4 1 0 -0.951119 0.000037 6.085078 5 1 0 0.602860 -0.879503 6.050833 6 1 0 0.602895 0.879512 6.050796 7 8 0 -0.973609 -0.000018 3.506137 8 8 0 1.259379 -0.000016 3.642786 9 1 0 1.170188 -0.000019 2.664132 10 6 0 -0.063122 0.000007 -1.995028 11 1 0 0.950962 0.000016 -2.385129 12 1 0 -0.603020 -0.879511 -2.350760 13 1 0 -0.603044 0.879504 -2.350774 14 8 0 0.973615 0.000010 0.193811 15 8 0 -1.259382 -0.000005 0.057304 16 1 0 -1.170137 -0.000018 1.035955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.690000 0.000000 3 C 6.190537 1.500612 0.000000 4 H 6.644346 2.128749 1.086530 0.000000 5 H 6.634545 2.132770 1.091597 1.785949 0.000000 6 H 6.634507 2.132778 1.091598 1.785949 1.759015 7 O 4.111195 1.215493 2.421950 2.579039 3.119972 8 O 4.333260 1.349515 2.375520 3.294099 2.646356 9 H 3.378555 1.909917 3.226809 4.025272 3.544728 10 C 1.500613 6.190537 7.691104 8.128755 8.121142 11 H 2.128750 6.644392 8.128817 8.681148 8.488827 12 H 2.132777 6.634491 8.121087 8.488707 8.487691 13 H 2.132772 6.634514 8.121100 8.488711 8.668062 14 O 1.215492 4.111267 5.576089 6.197711 5.934282 15 O 1.349516 4.333176 5.790748 6.035652 6.337495 16 H 1.909924 3.378454 4.819511 5.053871 5.391290 6 7 8 9 10 6 H 0.000000 7 O 3.119973 0.000000 8 O 2.646328 2.237165 0.000000 9 H 3.544699 2.303223 0.982710 0.000000 10 C 8.121108 5.576002 5.790852 4.819629 0.000000 11 H 8.488787 6.197660 6.035801 5.054018 1.086530 12 H 8.668018 5.934146 6.337558 5.391374 1.091598 13 H 8.487677 5.934162 6.337581 5.391400 1.091597 14 O 5.934242 3.842289 3.460793 2.478129 2.421950 15 O 6.337474 3.460653 4.381762 3.563476 2.375522 16 H 5.391275 2.477987 3.563442 2.850979 3.226816 11 12 13 14 15 11 H 0.000000 12 H 1.785948 0.000000 13 H 1.785949 1.759015 0.000000 14 O 2.579040 3.119964 3.119980 0.000000 15 O 3.294101 2.646340 2.646347 2.237165 0.000000 16 H 4.025281 3.544710 3.544727 2.303232 0.982712 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6863777 0.6392747 0.5787737 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 356.4112378221 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.40D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000962 0.000018 0.000000 Rot= 1.000000 -0.000003 0.000138 -0.000003 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.352149421 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001974092 -0.000008077 0.015399013 2 6 -0.001974330 0.000008809 -0.015398624 3 6 0.000151216 -0.000002585 -0.000719576 4 1 -0.000022954 -0.000000265 -0.000100712 5 1 -0.000007454 -0.000015172 -0.000069372 6 1 -0.000007535 0.000014838 -0.000071156 7 8 0.002483604 -0.000003114 0.004667703 8 8 -0.000112274 -0.000002499 -0.001941021 9 1 -0.000558129 0.000000046 0.005733403 10 6 -0.000151420 0.000002327 0.000719707 11 1 0.000022956 0.000000239 0.000100809 12 1 0.000007522 -0.000014848 0.000071060 13 1 0.000007456 0.000015171 0.000069444 14 8 -0.002483183 0.000002757 -0.004667323 15 8 0.000112310 0.000001995 0.001941059 16 1 0.000558122 0.000000378 -0.005734415 ------------------------------------------------------------------- Cartesian Forces: Max 0.015399013 RMS 0.003573662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010546928 RMS 0.001795107 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00743 0.00743 0.00754 0.01668 0.01843 Eigenvalues --- 0.02621 0.03034 0.03555 0.03611 0.03965 Eigenvalues --- 0.06240 0.06559 0.07406 0.07445 0.07563 Eigenvalues --- 0.07569 0.11328 0.11818 0.14862 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22350 Eigenvalues --- 0.23554 0.26576 0.30381 0.33021 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41362 0.45083 0.52457 0.61858 0.86061 Eigenvalues --- 0.895331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99706419D-04 EMin= 7.42571403D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00869857 RMS(Int)= 0.00002410 Iteration 2 RMS(Cart)= 0.00003315 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.86281 -0.01055 0.00000 0.00000 -0.00000 8.86281 R2 2.83575 -0.00096 0.00000 0.00012 0.00012 2.83587 R3 2.29695 -0.00391 0.00000 -0.00699 -0.00698 2.28997 R4 2.55021 -0.00166 0.00000 -0.00365 -0.00365 2.54657 R5 2.83575 -0.00096 0.00000 0.00012 0.00012 2.83587 R6 2.29695 -0.00391 0.00000 -0.00699 -0.00698 2.28997 R7 2.55021 -0.00166 0.00000 -0.00365 -0.00365 2.54657 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.68272 0.00132 0.00000 0.04730 0.04731 4.73003 R12 1.85705 -0.00434 0.00000 -0.01176 -0.01175 1.84530 R13 4.68299 0.00132 0.00000 0.04732 0.04733 4.73032 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R17 1.85706 -0.00434 0.00000 -0.01176 -0.01175 1.84531 A1 2.19653 -0.00086 0.00000 -0.00600 -0.00600 2.19053 A2 1.96888 -0.00117 0.00000 -0.00705 -0.00704 1.96184 A3 2.11777 0.00203 0.00000 0.01305 0.01304 2.13082 A4 2.19653 -0.00086 0.00000 -0.00600 -0.00600 2.19053 A5 1.96888 -0.00117 0.00000 -0.00705 -0.00704 1.96184 A6 2.11777 0.00203 0.00000 0.01305 0.01304 2.13081 A7 1.91461 -0.00012 0.00000 -0.00008 -0.00008 1.91453 A8 1.91492 -0.00006 0.00000 0.00006 0.00006 1.91499 A9 1.91493 -0.00006 0.00000 0.00005 0.00005 1.91499 A10 1.92263 0.00008 0.00000 -0.00002 -0.00002 1.92261 A11 1.92263 0.00008 0.00000 -0.00002 -0.00002 1.92261 A12 1.87374 0.00008 0.00000 0.00001 0.00001 1.87375 A13 2.25257 -0.00026 0.00000 0.00085 0.00085 2.25342 A14 1.90135 -0.00181 0.00000 -0.00755 -0.00754 1.89381 A15 1.91461 -0.00012 0.00000 -0.00008 -0.00008 1.91453 A16 1.91493 -0.00006 0.00000 0.00005 0.00005 1.91498 A17 1.91493 -0.00006 0.00000 0.00006 0.00006 1.91499 A18 1.92263 0.00008 0.00000 -0.00002 -0.00002 1.92261 A19 1.92263 0.00008 0.00000 -0.00002 -0.00002 1.92261 A20 1.87373 0.00008 0.00000 0.00001 0.00001 1.87375 A21 2.25252 -0.00026 0.00000 0.00085 0.00085 2.25337 A22 1.90136 -0.00181 0.00000 -0.00755 -0.00754 1.89382 A23 3.15307 0.00004 0.00000 -0.00636 -0.00635 3.14672 A24 3.15314 0.00004 0.00000 -0.00635 -0.00634 3.14680 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 A26 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00000 D2 2.11429 -0.00001 0.00000 -0.00001 -0.00001 2.11428 D3 -2.11436 0.00001 0.00000 0.00008 0.00008 -2.11429 D4 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14157 D5 -1.02725 -0.00001 0.00000 -0.00008 -0.00008 -1.02733 D6 1.02728 0.00001 0.00000 0.00001 0.00001 1.02729 D7 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D8 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D9 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D10 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D11 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D12 2.11434 -0.00001 0.00000 -0.00007 -0.00007 2.11426 D13 -2.11431 0.00001 0.00000 0.00001 0.00001 -2.11430 D14 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D15 -1.02731 -0.00001 0.00000 0.00000 0.00000 -1.02731 D16 1.02722 0.00001 0.00000 0.00009 0.00009 1.02731 D17 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D18 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D19 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D20 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D21 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 D22 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.003394 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.034334 0.001800 NO RMS Displacement 0.008711 0.001200 NO Predicted change in Energy=-2.008491D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031811 -0.000012 -0.494778 2 6 0 0.031777 0.000007 4.194790 3 6 0 0.063527 0.000008 5.695129 4 1 0 -0.951469 0.000022 6.082857 5 1 0 0.602572 -0.879510 6.052150 6 1 0 0.602596 0.879513 6.052145 7 8 0 -0.969336 0.000000 3.511979 8 8 0 1.266491 -0.000010 3.654912 9 1 0 1.179517 -0.000022 2.682301 10 6 0 -0.063664 0.000008 -1.995116 11 1 0 0.951305 0.000026 -2.382914 12 1 0 -0.602733 -0.879507 -2.352108 13 1 0 -0.602757 0.879516 -2.352088 14 8 0 0.969348 -0.000009 0.187963 15 8 0 -1.266489 -0.000012 0.045183 16 1 0 -1.179454 -0.000019 1.017790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.689999 0.000000 3 C 6.190642 1.500676 0.000000 4 H 6.641616 2.128749 1.086530 0.000000 5 H 6.636130 2.132872 1.091598 1.785934 0.000000 6 H 6.636132 2.132870 1.091597 1.785935 1.759023 7 O 4.114980 1.211799 2.415150 2.570940 3.113984 8 O 4.348048 1.347586 2.368461 3.288504 2.638381 9 H 3.400169 1.898666 3.212876 4.013089 3.530191 10 C 1.500676 6.190642 7.691298 8.126614 8.122556 11 H 2.128749 6.641665 8.126680 8.676971 8.487962 12 H 2.132870 6.636114 8.122529 8.487863 8.490247 13 H 2.132873 6.636097 8.122511 8.487839 8.670537 14 O 1.211798 4.115058 5.581164 6.199945 5.941105 15 O 1.347586 4.347957 5.804381 6.045887 6.352209 16 H 1.898670 3.400060 4.839680 5.070195 5.412384 6 7 8 9 10 6 H 0.000000 7 O 3.113993 0.000000 8 O 2.638379 2.240391 0.000000 9 H 3.530194 2.303461 0.976493 0.000000 10 C 8.122552 5.581070 5.804493 4.839807 0.000000 11 H 8.487951 6.199889 6.046047 5.070353 1.086531 12 H 8.670550 5.940997 6.352307 5.412502 1.091597 13 H 8.490231 5.940978 6.352300 5.412500 1.091598 14 O 5.941102 3.848061 3.479660 2.503176 2.415150 15 O 6.352216 3.479509 4.409777 3.596851 2.368461 16 H 5.412394 2.503024 3.596813 2.887099 3.212880 11 12 13 14 15 11 H 0.000000 12 H 1.785935 0.000000 13 H 1.785935 1.759023 0.000000 14 O 2.570940 3.113987 3.113991 0.000000 15 O 3.288505 2.638386 2.638374 2.240391 0.000000 16 H 4.013094 3.530201 3.530190 2.303468 0.976494 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6706715 0.6374941 0.5771516 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 356.4614228112 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.41D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001795 -0.000012 0.000000 Rot= 1.000000 0.000002 -0.000257 0.000002 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.352350574 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067115 0.000002828 0.007660028 2 6 -0.000067206 -0.000002811 -0.007659831 3 6 -0.000003792 0.000000835 0.000000448 4 1 -0.000000540 0.000000087 0.000000234 5 1 -0.000000433 0.000000074 -0.000000833 6 1 -0.000000410 0.000000055 -0.000000225 7 8 -0.000012061 0.000000903 0.000016566 8 8 -0.000021464 0.000000608 0.000031530 9 1 0.000004594 0.000000241 -0.000005436 10 6 0.000003755 -0.000000832 -0.000000438 11 1 0.000000541 -0.000000090 -0.000000233 12 1 0.000000407 -0.000000047 0.000000222 13 1 0.000000437 -0.000000069 0.000000831 14 8 0.000012187 -0.000001031 -0.000016584 15 8 0.000021443 -0.000000856 -0.000031338 16 1 -0.000004573 0.000000105 0.000005058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007660028 RMS 0.001563662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005487452 RMS 0.000803268 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 34 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2422D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00743 0.00743 0.00755 0.01683 0.01842 Eigenvalues --- 0.02628 0.03045 0.03555 0.03608 0.03966 Eigenvalues --- 0.06255 0.06591 0.07407 0.07446 0.07563 Eigenvalues --- 0.07569 0.11341 0.11819 0.14862 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22356 Eigenvalues --- 0.23571 0.26586 0.30385 0.33023 0.34602 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41405 0.45087 0.52500 0.61859 0.86133 Eigenvalues --- 0.895401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30961009D-08 EMin= 7.42619872D-03 Quartic linear search produced a step of 0.00370. Iteration 1 RMS(Cart)= 0.00007191 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.86281 -0.00549 -0.00000 0.00000 0.00000 8.86282 R2 2.83587 -0.00000 0.00000 0.00002 0.00002 2.83589 R3 2.28997 -0.00061 -0.00003 0.00002 -0.00001 2.28996 R4 2.54657 -0.00044 -0.00001 -0.00007 -0.00008 2.54649 R5 2.83587 -0.00000 0.00000 0.00002 0.00002 2.83589 R6 2.28997 -0.00061 -0.00003 0.00002 -0.00001 2.28996 R7 2.54657 -0.00044 -0.00001 -0.00007 -0.00008 2.54649 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05324 R9 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.73003 -0.00106 0.00017 0.00010 0.00028 4.73031 R12 1.84530 -0.00106 -0.00004 0.00005 0.00001 1.84531 R13 4.73032 -0.00106 0.00017 0.00010 0.00028 4.73060 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05324 R15 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R17 1.84531 -0.00106 -0.00004 0.00005 0.00001 1.84532 A1 2.19053 -0.00064 -0.00002 -0.00007 -0.00009 2.19044 A2 1.96184 -0.00063 -0.00003 0.00000 -0.00002 1.96181 A3 2.13082 0.00127 0.00005 0.00007 0.00011 2.13093 A4 2.19053 -0.00064 -0.00002 -0.00007 -0.00009 2.19044 A5 1.96184 -0.00063 -0.00003 0.00000 -0.00002 1.96181 A6 2.13081 0.00127 0.00005 0.00007 0.00012 2.13093 A7 1.91453 0.00000 -0.00000 0.00000 0.00000 1.91453 A8 1.91499 -0.00000 0.00000 -0.00000 -0.00000 1.91499 A9 1.91499 -0.00000 0.00000 0.00001 0.00001 1.91499 A10 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A11 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A12 1.87375 0.00000 0.00000 -0.00001 -0.00001 1.87374 A13 2.25342 -0.00013 0.00000 0.00000 0.00001 2.25343 A14 1.89381 -0.00064 -0.00003 0.00005 0.00002 1.89383 A15 1.91453 0.00000 -0.00000 0.00000 0.00000 1.91454 A16 1.91498 -0.00000 0.00000 0.00001 0.00001 1.91499 A17 1.91499 -0.00000 0.00000 -0.00000 -0.00000 1.91499 A18 1.92261 -0.00000 -0.00000 -0.00000 -0.00000 1.92261 A19 1.92261 0.00000 -0.00000 -0.00000 -0.00000 1.92261 A20 1.87375 0.00000 0.00000 -0.00001 -0.00001 1.87374 A21 2.25337 -0.00013 0.00000 0.00000 0.00001 2.25337 A22 1.89382 -0.00064 -0.00003 0.00005 0.00003 1.89384 A23 3.14672 -0.00050 -0.00002 -0.00012 -0.00014 3.14657 A24 3.14680 -0.00050 -0.00002 -0.00012 -0.00015 3.14665 A25 3.14158 0.00000 -0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.11428 -0.00000 -0.00000 -0.00001 -0.00001 2.11427 D3 -2.11429 -0.00000 0.00000 -0.00002 -0.00002 -2.11430 D4 3.14157 0.00000 -0.00000 0.00002 0.00002 -3.14159 D5 -1.02733 0.00000 -0.00000 0.00002 0.00002 -1.02731 D6 1.02729 0.00000 0.00000 0.00002 0.00002 1.02731 D7 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D8 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D9 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D10 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D11 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 D12 2.11426 0.00000 -0.00000 0.00002 0.00002 2.11428 D13 -2.11430 0.00000 0.00000 0.00002 0.00002 -2.11429 D14 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D15 -1.02731 -0.00000 0.00000 -0.00002 -0.00002 -1.02733 D16 1.02731 -0.00000 0.00000 -0.00002 -0.00002 1.02728 D17 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D18 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D19 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14158 D20 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D21 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D22 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-1.259495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.69 -DE/DX = -0.0055 ! ! R2 R(1,10) 1.5007 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2118 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3476 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.5007 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2118 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3476 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.503 -DE/DX = -0.0011 ! ! R12 R(8,9) 0.9765 -DE/DX = -0.0011 ! ! R13 R(9,14) 2.5032 -DE/DX = -0.0011 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9765 -DE/DX = -0.0011 ! ! A1 A(10,1,14) 125.5083 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 112.4049 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.0867 -DE/DX = 0.0013 ! ! A4 A(3,2,7) 125.5083 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 112.405 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.0867 -DE/DX = 0.0013 ! ! A7 A(2,3,4) 109.6945 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7207 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7206 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1574 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1575 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3578 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.1114 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.5073 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.6945 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7206 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7208 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1574 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1574 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3578 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.1084 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.5076 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 180.2937 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.2981 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0011 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1394 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1396 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.001 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8616 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8594 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0006 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0006 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0004 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0011 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1384 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1406 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8605 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8604 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0005 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0007 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0007 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0001 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00853166 RMS(Int)= 0.00373457 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00373457 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00373457 Iteration 1 RMS(Cart)= 0.00240502 RMS(Int)= 0.00105362 Iteration 2 RMS(Cart)= 0.00067843 RMS(Int)= 0.00115542 Iteration 3 RMS(Cart)= 0.00019143 RMS(Int)= 0.00121646 Iteration 4 RMS(Cart)= 0.00005402 RMS(Int)= 0.00123577 Iteration 5 RMS(Cart)= 0.00001524 RMS(Int)= 0.00124137 Iteration 6 RMS(Cart)= 0.00000430 RMS(Int)= 0.00124296 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00124341 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00124354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029872 0.000007 -0.509805 2 6 0 0.029837 -0.000014 4.209817 3 6 0 0.064118 0.000008 5.710111 4 1 0 -0.950220 0.000029 6.099554 5 1 0 0.603764 -0.879506 6.066233 6 1 0 0.603792 0.879515 6.066211 7 8 0 -0.970839 -0.000009 3.520360 8 8 0 1.262190 -0.000014 3.658950 9 1 0 1.173194 -0.000021 2.680615 10 6 0 -0.064254 0.000008 -2.010099 11 1 0 0.950058 0.000020 -2.399611 12 1 0 -0.603927 -0.879509 -2.366175 13 1 0 -0.603949 0.879512 -2.366172 14 8 0 0.970851 0.000002 0.179583 15 8 0 -1.262189 -0.000009 0.041144 16 1 0 -1.173134 -0.000018 1.019476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.720000 0.000000 3 C 6.220627 1.500686 0.000000 4 H 6.673131 2.128761 1.086530 0.000000 5 H 6.664782 2.132881 1.091598 1.785934 0.000000 6 H 6.664763 2.132885 1.091598 1.785934 1.759020 7 O 4.138557 1.215197 2.422013 2.579277 3.119994 8 O 4.364396 1.349870 2.375424 3.294133 2.646137 9 H 3.409714 1.909377 3.226127 4.024678 3.544031 10 C 1.500687 6.220627 7.721277 8.157905 8.151499 11 H 2.128762 6.673180 8.157971 8.709011 8.518451 12 H 2.132884 6.664745 8.151456 8.518338 8.518452 13 H 2.132883 6.664749 8.151453 8.518328 8.698171 14 O 1.215196 4.138634 5.604366 6.223872 5.963300 15 O 1.349871 4.364305 5.822051 6.066437 6.368437 16 H 1.909385 3.409605 4.851067 5.084966 5.422234 6 7 8 9 10 6 H 0.000000 7 O 3.119998 0.000000 8 O 2.646123 2.237326 0.000000 9 H 3.544018 2.302618 0.982375 0.000000 10 C 8.151479 5.604273 5.822162 4.851193 0.000000 11 H 8.518425 6.223817 6.066596 5.085124 1.086530 12 H 8.698154 5.963173 6.368519 5.422338 1.091598 13 H 8.518435 5.963173 6.368527 5.422350 1.091598 14 O 5.963277 3.864059 3.491544 2.509204 2.422013 15 O 6.368428 3.491393 4.411463 3.591364 2.375425 16 H 5.422230 2.509052 3.591327 2.874828 3.226134 11 12 13 14 15 11 H 0.000000 12 H 1.785933 0.000000 13 H 1.785934 1.759020 0.000000 14 O 2.579277 3.119991 3.120000 0.000000 15 O 3.294134 2.646132 2.646131 2.237327 0.000000 16 H 4.024686 3.544028 3.544032 2.302627 0.982377 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6853083 0.6322861 0.5730285 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 355.6611788062 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000976 0.000006 0.000000 Rot= 1.000000 -0.000001 0.000140 -0.000001 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.351724437 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001986825 -0.000002842 0.015160869 2 6 -0.001987074 0.000003312 -0.015160534 3 6 0.000151296 -0.000000979 -0.000719500 4 1 -0.000022835 -0.000000100 -0.000100589 5 1 -0.000007429 -0.000015058 -0.000069968 6 1 -0.000007465 0.000014931 -0.000070643 7 8 0.002490213 -0.000001203 0.004678096 8 8 -0.000104983 -0.000001048 -0.001951004 9 1 -0.000561878 0.000000172 0.005741844 10 6 -0.000151487 0.000000801 0.000719621 11 1 0.000022840 0.000000081 0.000100676 12 1 0.000007456 -0.000014938 0.000070573 13 1 0.000007430 0.000015057 0.000070016 14 8 -0.002489783 0.000000935 -0.004677706 15 8 0.000105061 0.000000627 0.001951091 16 1 0.000561814 0.000000250 -0.005742840 ------------------------------------------------------------------- Cartesian Forces: Max 0.015160869 RMS 0.003532865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010375569 RMS 0.001774249 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00742 0.00743 0.00749 0.01668 0.01840 Eigenvalues --- 0.02626 0.03034 0.03553 0.03605 0.03965 Eigenvalues --- 0.06251 0.06575 0.07407 0.07446 0.07563 Eigenvalues --- 0.07568 0.11340 0.11819 0.14862 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22357 Eigenvalues --- 0.23562 0.26581 0.30385 0.33021 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41414 0.45083 0.52472 0.61872 0.86082 Eigenvalues --- 0.895441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99425916D-04 EMin= 7.41861228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00872840 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00003320 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.01038 0.00000 0.00000 -0.00000 8.91951 R2 2.83589 -0.00096 0.00000 0.00012 0.00012 2.83601 R3 2.29639 -0.00390 0.00000 -0.00697 -0.00696 2.28942 R4 2.55089 -0.00164 0.00000 -0.00367 -0.00366 2.54722 R5 2.83589 -0.00096 0.00000 0.00012 0.00012 2.83601 R6 2.29639 -0.00390 0.00000 -0.00697 -0.00696 2.28942 R7 2.55088 -0.00164 0.00000 -0.00367 -0.00366 2.54722 R8 2.05324 -0.00001 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R11 4.74142 0.00136 0.00000 0.04731 0.04732 4.78874 R12 1.85642 -0.00431 0.00000 -0.01171 -0.01170 1.84472 R13 4.74171 0.00136 0.00000 0.04733 0.04734 4.78905 R14 2.05324 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.85642 -0.00431 0.00000 -0.01171 -0.01170 1.84473 A1 2.19694 -0.00084 0.00000 -0.00603 -0.00602 2.19092 A2 1.96831 -0.00115 0.00000 -0.00702 -0.00702 1.96129 A3 2.11793 0.00199 0.00000 0.01306 0.01304 2.13098 A4 2.19694 -0.00084 0.00000 -0.00603 -0.00603 2.19092 A5 1.96831 -0.00115 0.00000 -0.00702 -0.00702 1.96129 A6 2.11793 0.00198 0.00000 0.01306 0.01304 2.13098 A7 1.91453 -0.00012 0.00000 -0.00007 -0.00007 1.91446 A8 1.91499 -0.00006 0.00000 0.00005 0.00005 1.91504 A9 1.91499 -0.00006 0.00000 0.00006 0.00006 1.91505 A10 1.92261 0.00008 0.00000 -0.00002 -0.00002 1.92259 A11 1.92261 0.00008 0.00000 -0.00002 -0.00002 1.92258 A12 1.87374 0.00008 0.00000 0.00001 0.00001 1.87375 A13 2.25481 -0.00026 0.00000 0.00087 0.00087 2.25568 A14 1.90044 -0.00179 0.00000 -0.00752 -0.00752 1.89292 A15 1.91454 -0.00012 0.00000 -0.00007 -0.00007 1.91446 A16 1.91499 -0.00006 0.00000 0.00006 0.00006 1.91505 A17 1.91499 -0.00006 0.00000 0.00005 0.00005 1.91504 A18 1.92261 0.00008 0.00000 -0.00002 -0.00002 1.92258 A19 1.92261 0.00008 0.00000 -0.00002 -0.00002 1.92259 A20 1.87374 0.00008 0.00000 0.00001 0.00001 1.87375 A21 2.25476 -0.00026 0.00000 0.00086 0.00087 2.25562 A22 1.90045 -0.00179 0.00000 -0.00753 -0.00752 1.89293 A23 3.15158 0.00006 0.00000 -0.00640 -0.00640 3.14519 A24 3.15166 0.00006 0.00000 -0.00639 -0.00639 3.14527 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 A26 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11427 -0.00001 0.00000 -0.00005 -0.00005 2.11421 D3 -2.11430 0.00001 0.00000 0.00003 0.00003 -2.11428 D4 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D5 -1.02731 -0.00001 0.00000 -0.00002 -0.00002 -1.02732 D6 1.02731 0.00001 0.00000 0.00006 0.00006 1.02737 D7 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D8 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D9 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D10 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 D11 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D12 2.11428 -0.00001 0.00000 -0.00002 -0.00002 2.11426 D13 -2.11429 0.00001 0.00000 0.00006 0.00006 -2.11423 D14 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14156 D15 -1.02733 -0.00001 0.00000 -0.00006 -0.00006 -1.02739 D16 1.02728 0.00001 0.00000 0.00002 0.00002 1.02731 D17 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D18 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D19 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D20 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D21 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D22 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.003395 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.034346 0.001800 NO RMS Displacement 0.008741 0.001200 NO Predicted change in Energy=-2.007109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033759 0.000026 -0.509753 2 6 0 0.033727 -0.000034 4.209764 3 6 0 0.064635 0.000009 5.710195 4 1 0 -0.950606 0.000033 6.097280 5 1 0 0.603436 -0.879504 6.067596 6 1 0 0.603460 0.879524 6.067556 7 8 0 -0.966503 -0.000021 3.526170 8 8 0 1.269355 -0.000018 3.671115 9 1 0 1.182620 -0.000022 2.698790 10 6 0 -0.064776 0.000008 -2.010183 11 1 0 0.950436 0.000011 -2.397343 12 1 0 -0.603609 -0.879513 -2.367518 13 1 0 -0.603622 0.879515 -2.367532 14 8 0 0.966521 0.000011 0.173767 15 8 0 -1.269348 -0.000006 0.028985 16 1 0 -1.182548 -0.000019 1.001305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.719999 0.000000 3 C 6.220726 1.500750 0.000000 4 H 6.670345 2.128763 1.086531 0.000000 5 H 6.666417 2.132974 1.091598 1.785920 0.000000 6 H 6.666375 2.132982 1.091598 1.785920 1.759028 7 O 4.142305 1.211511 2.415204 2.571159 3.114008 8 O 4.379242 1.347931 2.368375 3.288542 2.638194 9 H 3.431374 1.898156 3.212234 4.012529 3.529561 10 C 1.500750 6.220726 7.721462 8.155713 8.152948 11 H 2.128763 6.670398 8.155784 8.704745 8.517579 12 H 2.132982 6.666357 8.152886 8.517442 8.521039 13 H 2.132975 6.666381 8.152899 8.517448 8.700719 14 O 1.211511 4.142388 5.609406 6.226025 5.970143 15 O 1.347932 4.379145 5.835722 6.076661 6.383233 16 H 1.898161 3.431258 4.871253 5.101251 5.443394 6 7 8 9 10 6 H 0.000000 7 O 3.114005 0.000000 8 O 2.638170 2.240551 0.000000 9 H 3.529534 2.302887 0.976185 0.000000 10 C 8.152911 5.609306 5.835841 4.871388 0.000000 11 H 8.517538 6.225967 6.076832 5.101420 1.086531 12 H 8.700673 5.969988 6.383306 5.443492 1.091598 13 H 8.521018 5.970007 6.383327 5.443515 1.091597 14 O 5.970101 3.869779 3.510435 2.534254 2.415204 15 O 6.383206 3.510273 4.439608 3.624914 2.368375 16 H 5.443374 2.534091 3.624874 2.911267 3.212238 11 12 13 14 15 11 H 0.000000 12 H 1.785920 0.000000 13 H 1.785921 1.759028 0.000000 14 O 2.571160 3.114001 3.114012 0.000000 15 O 3.288542 2.638175 2.638189 2.240552 0.000000 16 H 4.012534 3.529540 3.529560 2.302893 0.976187 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6696026 0.6305268 0.5714241 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 355.7159451841 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.46D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001811 0.000006 0.000000 Rot= 1.000000 -0.000001 -0.000259 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.351925472 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071735 -0.000008436 0.007420672 2 6 -0.000071828 0.000008965 -0.007420471 3 6 -0.000003588 -0.000002637 0.000000380 4 1 -0.000000517 -0.000000269 0.000000203 5 1 -0.000000360 -0.000000168 0.000000413 6 1 -0.000000443 -0.000000182 -0.000001410 7 8 -0.000010990 -0.000003146 0.000016684 8 8 -0.000020288 -0.000002537 0.000029165 9 1 0.000004853 0.000000038 -0.000003301 10 6 0.000003550 0.000002496 -0.000000369 11 1 0.000000518 0.000000252 -0.000000201 12 1 0.000000440 0.000000178 0.000001356 13 1 0.000000363 0.000000161 -0.000000364 14 8 0.000011118 0.000002839 -0.000016736 15 8 0.000020266 0.000002157 -0.000028981 16 1 -0.000004830 0.000000289 0.000002958 ------------------------------------------------------------------- Cartesian Forces: Max 0.007420672 RMS 0.001514813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005318294 RMS 0.000778367 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 35 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2419D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00742 0.00743 0.00750 0.01683 0.01840 Eigenvalues --- 0.02634 0.03045 0.03553 0.03602 0.03966 Eigenvalues --- 0.06266 0.06608 0.07407 0.07446 0.07562 Eigenvalues --- 0.07568 0.11352 0.11819 0.14863 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22363 Eigenvalues --- 0.23579 0.26591 0.30389 0.33023 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41453 0.45087 0.52516 0.61873 0.86155 Eigenvalues --- 0.895511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35482355D-08 EMin= 7.42045247D-03 Quartic linear search produced a step of 0.00386. Iteration 1 RMS(Cart)= 0.00008318 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.91951 -0.00532 -0.00000 0.00000 0.00000 8.91951 R2 2.83601 -0.00000 0.00000 0.00002 0.00002 2.83603 R3 2.28942 -0.00059 -0.00003 0.00002 -0.00001 2.28942 R4 2.54722 -0.00042 -0.00001 -0.00006 -0.00007 2.54715 R5 2.83601 -0.00000 0.00000 0.00002 0.00002 2.83603 R6 2.28942 -0.00059 -0.00003 0.00002 -0.00001 2.28942 R7 2.54722 -0.00042 -0.00001 -0.00006 -0.00008 2.54715 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R11 4.78874 -0.00103 0.00018 0.00010 0.00029 4.78902 R12 1.84472 -0.00102 -0.00005 0.00005 0.00000 1.84473 R13 4.78905 -0.00103 0.00018 0.00010 0.00029 4.78933 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.84473 -0.00102 -0.00005 0.00005 0.00001 1.84473 A1 2.19092 -0.00062 -0.00002 -0.00007 -0.00009 2.19083 A2 1.96129 -0.00061 -0.00003 0.00000 -0.00003 1.96127 A3 2.13098 0.00123 0.00005 0.00006 0.00011 2.13109 A4 2.19092 -0.00062 -0.00002 -0.00007 -0.00009 2.19083 A5 1.96129 -0.00061 -0.00003 0.00000 -0.00003 1.96127 A6 2.13098 0.00123 0.00005 0.00006 0.00011 2.13109 A7 1.91446 0.00000 -0.00000 0.00000 0.00000 1.91446 A8 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A9 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A10 1.92259 -0.00000 -0.00000 -0.00000 -0.00000 1.92258 A11 1.92258 0.00000 -0.00000 -0.00000 -0.00000 1.92258 A12 1.87375 0.00000 0.00000 -0.00001 -0.00001 1.87375 A13 2.25568 -0.00013 0.00000 0.00002 0.00002 2.25570 A14 1.89292 -0.00062 -0.00003 0.00005 0.00002 1.89294 A15 1.91446 0.00000 -0.00000 0.00000 0.00000 1.91446 A16 1.91505 -0.00000 0.00000 -0.00001 -0.00001 1.91504 A17 1.91504 0.00000 0.00000 0.00001 0.00001 1.91505 A18 1.92258 0.00000 -0.00000 -0.00000 -0.00000 1.92258 A19 1.92259 -0.00000 -0.00000 -0.00000 -0.00000 1.92258 A20 1.87375 0.00000 0.00000 -0.00001 -0.00001 1.87375 A21 2.25562 -0.00013 0.00000 0.00002 0.00002 2.25564 A22 1.89293 -0.00062 -0.00003 0.00005 0.00002 1.89295 A23 3.14519 -0.00049 -0.00002 -0.00013 -0.00016 3.14503 A24 3.14527 -0.00049 -0.00002 -0.00013 -0.00016 3.14511 A25 3.14158 0.00000 -0.00000 -0.00000 -0.00000 3.14157 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00002 D2 2.11421 0.00000 -0.00000 0.00005 0.00005 2.11427 D3 -2.11428 0.00000 0.00000 0.00005 0.00005 -2.11423 D4 -3.14157 -0.00000 0.00000 -0.00006 -0.00006 3.14155 D5 -1.02732 -0.00000 -0.00000 -0.00006 -0.00006 -1.02739 D6 1.02737 -0.00000 0.00000 -0.00007 -0.00007 1.02731 D7 -3.14156 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D8 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00003 D9 3.14156 0.00000 -0.00000 0.00006 0.00006 -3.14156 D10 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D11 0.00002 -0.00000 0.00000 -0.00006 -0.00006 -0.00004 D12 2.11426 -0.00000 -0.00000 -0.00005 -0.00005 2.11421 D13 -2.11423 -0.00000 0.00000 -0.00006 -0.00006 -2.11428 D14 3.14156 0.00000 -0.00000 0.00006 0.00006 -3.14157 D15 -1.02739 0.00000 -0.00000 0.00007 0.00007 -1.02732 D16 1.02731 0.00000 0.00000 0.00007 0.00007 1.02737 D17 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D19 -3.14156 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D20 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D21 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00002 D22 0.00002 -0.00000 0.00000 -0.00006 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.940396D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.72 -DE/DX = -0.0053 ! ! R2 R(1,10) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2115 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3479 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.5007 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2115 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3479 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5341 -DE/DX = -0.001 ! ! R12 R(8,9) 0.9762 -DE/DX = -0.001 ! ! R13 R(9,14) 2.5343 -DE/DX = -0.001 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9762 -DE/DX = -0.001 ! ! A1 A(10,1,14) 125.5302 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 112.3738 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.096 -DE/DX = 0.0012 ! ! A4 A(3,2,7) 125.5302 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 112.3738 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.096 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 109.6905 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7237 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7243 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.156 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.156 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3582 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.2408 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.4564 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.6905 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7242 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7238 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1559 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1561 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3582 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.2375 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.4567 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 180.2059 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.2106 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0018 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1356 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1391 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0013 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8613 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8641 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0018 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0017 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0017 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0013 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1384 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1363 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0021 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.865 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8604 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.002 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0016 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0016 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.002 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00854384 RMS(Int)= 0.00373289 Iteration 2 RMS(Cart)= 0.00001569 RMS(Int)= 0.00373289 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00373289 Iteration 1 RMS(Cart)= 0.00240623 RMS(Int)= 0.00105221 Iteration 2 RMS(Cart)= 0.00067817 RMS(Int)= 0.00115382 Iteration 3 RMS(Cart)= 0.00019119 RMS(Int)= 0.00121469 Iteration 4 RMS(Cart)= 0.00005390 RMS(Int)= 0.00123393 Iteration 5 RMS(Cart)= 0.00001520 RMS(Int)= 0.00123950 Iteration 6 RMS(Cart)= 0.00000428 RMS(Int)= 0.00124108 Iteration 7 RMS(Cart)= 0.00000121 RMS(Int)= 0.00124153 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00124166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031795 -0.000035 -0.524782 2 6 0 0.031763 0.000029 4.224792 3 6 0 0.065242 0.000008 5.725179 4 1 0 -0.949333 0.000012 6.114007 5 1 0 0.604660 -0.879513 6.081632 6 1 0 0.604675 0.879512 6.081648 7 8 0 -0.968048 0.000012 3.534581 8 8 0 1.265019 -0.000007 3.675128 9 1 0 1.176247 -0.000023 2.697090 10 6 0 -0.065383 0.000008 -2.025167 11 1 0 0.949164 0.000031 -2.414070 12 1 0 -0.604823 -0.879503 -2.381609 13 1 0 -0.604845 0.879523 -2.381569 14 8 0 0.968065 -0.000020 0.165356 15 8 0 -1.265012 -0.000017 0.024972 16 1 0 -1.176177 -0.000018 1.003006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.750000 0.000000 3 C 6.250714 1.500760 0.000000 4 H 6.701895 2.128775 1.086531 0.000000 5 H 6.695018 2.132993 1.091599 1.785919 0.000000 6 H 6.695044 2.132986 1.091598 1.785920 1.759025 7 O 4.165933 1.214912 2.422067 2.579494 3.120007 8 O 4.395562 1.350205 2.375327 3.294160 2.645916 9 H 3.440905 1.908852 3.225469 4.024104 3.543351 10 C 1.500761 6.250714 7.751447 8.187034 8.181852 11 H 2.128776 6.701948 8.187105 8.736841 8.548054 12 H 2.132986 6.695025 8.181842 8.547966 8.549228 13 H 2.132994 6.694982 8.181804 8.547925 8.728280 14 O 1.214911 4.166016 5.632648 6.250030 5.992320 15 O 1.350206 4.395465 5.853369 6.097213 6.399399 16 H 1.908860 3.440789 4.882626 5.116033 5.453195 6 7 8 9 10 6 H 0.000000 7 O 3.120020 0.000000 8 O 2.645930 2.237486 0.000000 9 H 3.543374 2.302040 0.982058 0.000000 10 C 8.181867 5.632549 5.853489 4.882762 0.000000 11 H 8.548062 6.249972 6.097384 5.116202 1.086531 12 H 8.728329 5.992227 6.399522 5.453337 1.091598 13 H 8.549209 5.992185 6.399495 5.453317 1.091599 14 O 5.992340 3.885899 3.522312 2.540280 2.422066 15 O 6.399423 3.522150 4.441249 3.619387 2.375328 16 H 5.453220 2.540116 3.619347 2.898934 3.225476 11 12 13 14 15 11 H 0.000000 12 H 1.785919 0.000000 13 H 1.785919 1.759025 0.000000 14 O 2.579495 3.120015 3.120011 0.000000 15 O 3.294162 2.645936 2.645912 2.237486 0.000000 16 H 4.024112 3.543382 3.543354 2.302049 0.982060 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6842400 0.6254041 0.5673597 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 354.9210793610 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.49D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.000991 -0.000019 0.000000 Rot= 1.000000 0.000003 0.000142 0.000003 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.351313042 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001998710 0.000009489 0.014922526 2 6 -0.001998971 -0.000009605 -0.014922253 3 6 0.000151342 0.000002787 -0.000719416 4 1 -0.000022712 0.000000287 -0.000100464 5 1 -0.000007438 -0.000014796 -0.000071313 6 1 -0.000007359 0.000015174 -0.000069386 7 8 0.002496445 0.000003289 0.004687931 8 8 -0.000097882 0.000002351 -0.001960441 9 1 -0.000565711 0.000000468 0.005749195 10 6 -0.000151518 -0.000002787 0.000719524 11 1 0.000022718 -0.000000290 0.000100539 12 1 0.000007356 -0.000015171 0.000069373 13 1 0.000007437 0.000014800 0.000071304 14 8 -0.002496008 -0.000003351 -0.004687528 15 8 0.000098007 -0.000002601 0.001960581 16 1 0.000565582 -0.000000042 -0.005750172 ------------------------------------------------------------------- Cartesian Forces: Max 0.014922526 RMS 0.003492091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010203906 RMS 0.001753419 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00740 0.00743 0.00746 0.01669 0.01837 Eigenvalues --- 0.02631 0.03034 0.03551 0.03600 0.03964 Eigenvalues --- 0.06262 0.06592 0.07407 0.07446 0.07562 Eigenvalues --- 0.07568 0.11351 0.11820 0.14863 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22364 Eigenvalues --- 0.23571 0.26586 0.30388 0.33022 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41462 0.45082 0.52488 0.61886 0.86104 Eigenvalues --- 0.895551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99069659D-04 EMin= 7.39615041D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00875759 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00003324 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.97620 -0.01020 0.00000 0.00000 -0.00000 8.97620 R2 2.83603 -0.00096 0.00000 0.00012 0.00012 2.83614 R3 2.29585 -0.00389 0.00000 -0.00695 -0.00695 2.28890 R4 2.55152 -0.00162 0.00000 -0.00368 -0.00368 2.54784 R5 2.83603 -0.00096 0.00000 0.00012 0.00012 2.83614 R6 2.29585 -0.00389 0.00000 -0.00696 -0.00695 2.28890 R7 2.55152 -0.00162 0.00000 -0.00368 -0.00368 2.54784 R8 2.05325 -0.00001 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R11 4.80012 0.00140 0.00000 0.04731 0.04732 4.84744 R12 1.85582 -0.00428 0.00000 -0.01166 -0.01165 1.84417 R13 4.80043 0.00140 0.00000 0.04733 0.04734 4.84777 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.85582 -0.00428 0.00000 -0.01166 -0.01165 1.84418 A1 2.19732 -0.00081 0.00000 -0.00606 -0.00605 2.19127 A2 1.96776 -0.00113 0.00000 -0.00700 -0.00699 1.96077 A3 2.11810 0.00194 0.00000 0.01306 0.01304 2.13115 A4 2.19732 -0.00081 0.00000 -0.00606 -0.00605 2.19127 A5 1.96776 -0.00113 0.00000 -0.00700 -0.00699 1.96077 A6 2.11810 0.00194 0.00000 0.01306 0.01304 2.13115 A7 1.91446 -0.00012 0.00000 -0.00007 -0.00007 1.91439 A8 1.91505 -0.00006 0.00000 0.00005 0.00005 1.91510 A9 1.91504 -0.00006 0.00000 0.00006 0.00006 1.91510 A10 1.92258 0.00008 0.00000 -0.00002 -0.00002 1.92256 A11 1.92258 0.00008 0.00000 -0.00002 -0.00002 1.92256 A12 1.87375 0.00008 0.00000 0.00001 0.00001 1.87376 A13 2.25704 -0.00026 0.00000 0.00089 0.00089 2.25793 A14 1.89955 -0.00177 0.00000 -0.00750 -0.00749 1.89206 A15 1.91446 -0.00012 0.00000 -0.00007 -0.00007 1.91439 A16 1.91504 -0.00006 0.00000 0.00006 0.00006 1.91510 A17 1.91505 -0.00006 0.00000 0.00005 0.00005 1.91510 A18 1.92258 0.00008 0.00000 -0.00002 -0.00002 1.92256 A19 1.92258 0.00008 0.00000 -0.00002 -0.00002 1.92256 A20 1.87375 0.00008 0.00000 0.00001 0.00001 1.87376 A21 2.25698 -0.00026 0.00000 0.00088 0.00088 2.25787 A22 1.89956 -0.00177 0.00000 -0.00750 -0.00749 1.89207 A23 3.15007 0.00009 0.00000 -0.00644 -0.00644 3.14363 A24 3.15015 0.00009 0.00000 -0.00644 -0.00643 3.14372 A25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D2 2.11427 -0.00001 0.00000 -0.00007 -0.00007 2.11420 D3 -2.11422 0.00001 0.00000 0.00000 0.00000 -2.11422 D4 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D5 -1.02739 -0.00001 0.00000 0.00001 0.00001 -1.02738 D6 1.02731 0.00001 0.00000 0.00009 0.00009 1.02739 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D8 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D9 -3.14156 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D10 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D11 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00001 D12 2.11421 -0.00001 0.00000 0.00000 0.00000 2.11422 D13 -2.11428 0.00001 0.00000 0.00008 0.00008 -2.11420 D14 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D15 -1.02732 -0.00001 0.00000 -0.00008 -0.00008 -1.02740 D16 1.02737 0.00001 0.00000 -0.00001 -0.00001 1.02737 D17 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D18 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D19 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D20 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D21 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D22 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000926 0.000300 NO Maximum Displacement 0.034358 0.001800 NO RMS Displacement 0.008770 0.001200 NO Predicted change in Energy=-2.005345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035738 0.000009 -0.524726 2 6 0 0.035710 -0.000015 4.224736 3 6 0 0.065740 0.000008 5.725258 4 1 0 -0.949754 0.000023 6.111681 5 1 0 0.604293 -0.879508 6.083024 6 1 0 0.604309 0.879525 6.083001 7 8 0 -0.963649 -0.000010 3.540357 8 8 0 1.272235 -0.000014 3.687328 9 1 0 1.185768 -0.000021 2.715272 10 6 0 -0.065886 0.000007 -2.025246 11 1 0 0.949578 0.000013 -2.411749 12 1 0 -0.604471 -0.879511 -2.382961 13 1 0 -0.604480 0.879521 -2.382958 14 8 0 0.963673 0.000001 0.159574 15 8 0 -1.272222 -0.000009 0.012777 16 1 0 -1.185685 -0.000019 0.984829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.749999 0.000000 3 C 6.250808 1.500822 0.000000 4 H 6.699054 2.128779 1.086532 0.000000 5 H 6.696683 2.133080 1.091598 1.785906 0.000000 6 H 6.696661 2.133084 1.091598 1.785906 1.759033 7 O 4.169643 1.211235 2.415250 2.571361 3.114019 8 O 4.410465 1.348259 2.368288 3.288574 2.637995 9 H 3.462609 1.897660 3.211616 4.011988 3.528933 10 C 1.500823 6.250808 7.751622 8.184791 8.183321 11 H 2.128780 6.699111 8.184867 8.732486 8.547161 12 H 2.133084 6.696641 8.183272 8.547031 8.551843 13 H 2.133081 6.696645 8.183270 8.547024 8.730875 14 O 1.211235 4.169731 5.637652 6.252102 5.999163 15 O 1.348259 4.410361 5.867076 6.107423 6.414261 16 H 1.897665 3.462485 4.902829 5.132278 5.474406 6 7 8 9 10 6 H 0.000000 7 O 3.114019 0.000000 8 O 2.637984 2.240709 0.000000 9 H 3.528923 2.302337 0.975895 0.000000 10 C 8.183300 5.637546 5.867204 4.902973 0.000000 11 H 8.547136 6.252040 6.107606 5.132458 1.086532 12 H 8.730858 5.999019 6.414355 5.474526 1.091598 13 H 8.551821 5.999020 6.414361 5.474535 1.091598 14 O 5.999141 3.891563 3.541224 2.565330 2.415250 15 O 6.414248 3.541051 4.469518 3.653107 2.368288 16 H 5.474399 2.565156 3.653064 2.935681 3.211620 11 12 13 14 15 11 H 0.000000 12 H 1.785906 0.000000 13 H 1.785906 1.759033 0.000000 14 O 2.571361 3.114017 3.114021 0.000000 15 O 3.288575 2.637987 2.637992 2.240709 0.000000 16 H 4.011993 3.528927 3.528935 2.302344 0.975896 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6685377 0.6236664 0.5657731 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 354.9803484322 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.50D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001826 0.000014 0.000000 Rot= 1.000000 -0.000002 -0.000262 -0.000002 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.351513917 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075951 -0.000003440 0.007182400 2 6 -0.000076047 0.000003733 -0.007182213 3 6 -0.000003392 -0.000001085 0.000000297 4 1 -0.000000495 -0.000000115 0.000000171 5 1 -0.000000365 -0.000000073 -0.000000070 6 1 -0.000000398 -0.000000082 -0.000000864 7 8 -0.000009964 -0.000001342 0.000016812 8 8 -0.000019158 -0.000001132 0.000026967 9 1 0.000005089 0.000000123 -0.000001302 10 6 0.000003361 0.000001021 -0.000000292 11 1 0.000000497 0.000000105 -0.000000173 12 1 0.000000398 0.000000080 0.000000835 13 1 0.000000366 0.000000068 0.000000095 14 8 0.000010087 0.000001123 -0.000016892 15 8 0.000019145 0.000000831 -0.000026783 16 1 -0.000005074 0.000000187 0.000001011 ------------------------------------------------------------------- Cartesian Forces: Max 0.007182400 RMS 0.001466186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005149764 RMS 0.000753566 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 36 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.01D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2415D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00740 0.00743 0.00746 0.01683 0.01837 Eigenvalues --- 0.02639 0.03045 0.03551 0.03597 0.03966 Eigenvalues --- 0.06278 0.06624 0.07407 0.07446 0.07562 Eigenvalues --- 0.07568 0.11364 0.11820 0.14863 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22369 Eigenvalues --- 0.23587 0.26596 0.30392 0.33024 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41498 0.45086 0.52532 0.61886 0.86176 Eigenvalues --- 0.895621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16968567D-08 EMin= 7.40246675D-03 Quartic linear search produced a step of 0.00402. Iteration 1 RMS(Cart)= 0.00008610 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 8.97620 -0.00515 -0.00000 0.00000 0.00000 8.97620 R2 2.83614 -0.00000 0.00000 0.00002 0.00002 2.83616 R3 2.28890 -0.00057 -0.00003 0.00002 -0.00001 2.28889 R4 2.54784 -0.00041 -0.00001 -0.00006 -0.00007 2.54777 R5 2.83614 -0.00000 0.00000 0.00002 0.00002 2.83616 R6 2.28890 -0.00057 -0.00003 0.00002 -0.00001 2.28889 R7 2.54784 -0.00041 -0.00001 -0.00006 -0.00007 2.54777 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R11 4.84744 -0.00099 0.00019 0.00010 0.00029 4.84774 R12 1.84417 -0.00099 -0.00005 0.00005 0.00000 1.84417 R13 4.84777 -0.00099 0.00019 0.00011 0.00030 4.84807 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 -0.00000 0.00000 0.00000 2.06282 R17 1.84418 -0.00099 -0.00005 0.00005 0.00000 1.84418 A1 2.19127 -0.00060 -0.00002 -0.00006 -0.00009 2.19118 A2 1.96077 -0.00059 -0.00003 0.00000 -0.00003 1.96074 A3 2.13115 0.00119 0.00005 0.00006 0.00011 2.13126 A4 2.19127 -0.00060 -0.00002 -0.00006 -0.00009 2.19118 A5 1.96077 -0.00059 -0.00003 0.00000 -0.00003 1.96074 A6 2.13115 0.00119 0.00005 0.00006 0.00011 2.13126 A7 1.91439 0.00000 -0.00000 0.00000 0.00000 1.91440 A8 1.91510 -0.00000 0.00000 0.00001 0.00001 1.91511 A9 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A10 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A11 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A12 1.87376 0.00000 0.00000 -0.00001 -0.00001 1.87376 A13 2.25793 -0.00012 0.00000 0.00003 0.00004 2.25796 A14 1.89206 -0.00060 -0.00003 0.00005 0.00002 1.89208 A15 1.91439 0.00000 -0.00000 0.00000 0.00000 1.91440 A16 1.91510 -0.00000 0.00000 -0.00000 -0.00000 1.91510 A17 1.91510 -0.00000 0.00000 0.00001 0.00001 1.91511 A18 1.92256 0.00000 -0.00000 -0.00000 -0.00000 1.92256 A19 1.92256 -0.00000 -0.00000 -0.00000 -0.00000 1.92256 A20 1.87376 0.00000 0.00000 -0.00001 -0.00001 1.87376 A21 2.25787 -0.00012 0.00000 0.00003 0.00004 2.25790 A22 1.89207 -0.00060 -0.00003 0.00005 0.00002 1.89208 A23 3.14363 -0.00047 -0.00003 -0.00014 -0.00017 3.14346 A24 3.14372 -0.00047 -0.00003 -0.00014 -0.00017 3.14355 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 A26 3.14161 -0.00000 0.00000 0.00000 0.00000 3.14161 D1 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D2 2.11420 0.00000 -0.00000 0.00002 0.00002 2.11422 D3 -2.11422 0.00000 0.00000 0.00002 0.00002 -2.11420 D4 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D5 -1.02738 -0.00000 0.00000 -0.00003 -0.00003 -1.02740 D6 1.02739 -0.00000 0.00000 -0.00003 -0.00003 1.02737 D7 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D8 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00001 D9 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D11 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D12 2.11422 -0.00000 0.00000 -0.00002 -0.00002 2.11419 D13 -2.11420 -0.00000 0.00000 -0.00002 -0.00002 -2.11423 D14 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D15 -1.02740 0.00000 -0.00000 0.00003 0.00003 -1.02737 D16 1.02737 0.00000 -0.00000 0.00003 0.00003 1.02739 D17 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D18 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D19 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D20 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00001 D21 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 D22 0.00000 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000308 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy=-1.461243D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.75 -DE/DX = -0.0051 ! ! R2 R(1,10) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2112 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3483 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.5008 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2112 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3483 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5652 -DE/DX = -0.001 ! ! R12 R(8,9) 0.9759 -DE/DX = -0.001 ! ! R13 R(9,14) 2.5653 -DE/DX = -0.001 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9759 -DE/DX = -0.001 ! ! A1 A(10,1,14) 125.5505 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 112.3437 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.1057 -DE/DX = 0.0012 ! ! A4 A(3,2,7) 125.5506 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 112.3438 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.1057 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 109.6867 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.727 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7273 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1546 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1546 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3586 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.3697 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.407 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.6867 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7273 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7271 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1546 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1546 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3586 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.3662 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.4074 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 180.1166 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.1217 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0008 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1345 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1359 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0005 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8643 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8653 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0007 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0007 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0007 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0005 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1356 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1348 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8658 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8638 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0009 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0007 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0006 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0008 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0011 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00855623 RMS(Int)= 0.00373120 Iteration 2 RMS(Cart)= 0.00001598 RMS(Int)= 0.00373120 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00373120 Iteration 1 RMS(Cart)= 0.00240749 RMS(Int)= 0.00105079 Iteration 2 RMS(Cart)= 0.00067791 RMS(Int)= 0.00115221 Iteration 3 RMS(Cart)= 0.00019094 RMS(Int)= 0.00121292 Iteration 4 RMS(Cart)= 0.00005379 RMS(Int)= 0.00123207 Iteration 5 RMS(Cart)= 0.00001515 RMS(Int)= 0.00123762 Iteration 6 RMS(Cart)= 0.00000427 RMS(Int)= 0.00123920 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00123964 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00123977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033750 -0.000017 -0.539757 2 6 0 0.033721 0.000010 4.239766 3 6 0 0.066363 0.000009 5.740244 4 1 0 -0.948456 0.000017 6.128438 5 1 0 0.605541 -0.879510 6.097066 6 1 0 0.605554 0.879520 6.097064 7 8 0 -0.965234 0.000003 3.548798 8 8 0 1.267865 -0.000011 3.691316 9 1 0 1.179344 -0.000024 2.713557 10 6 0 -0.066508 0.000009 -2.040233 11 1 0 0.948280 0.000023 -2.428506 12 1 0 -0.605714 -0.879505 -2.397025 13 1 0 -0.605728 0.879525 -2.396999 14 8 0 0.965258 -0.000012 0.151132 15 8 0 -1.267852 -0.000015 0.008789 16 1 0 -1.179263 -0.000020 0.986544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.780000 0.000000 3 C 6.280799 1.500833 0.000000 4 H 6.730640 2.128791 1.086531 0.000000 5 H 6.725297 2.133095 1.091599 1.785905 0.000000 6 H 6.725302 2.133093 1.091599 1.785905 1.759030 7 O 4.193322 1.214639 2.422112 2.579694 3.120023 8 O 4.426758 1.350521 2.375229 3.294182 2.645718 9 H 3.472125 1.908341 3.224835 4.023548 3.542722 10 C 1.500834 6.280799 7.781612 8.216144 8.212238 11 H 2.128792 6.730696 8.216219 8.764639 8.577671 12 H 2.133093 6.725283 8.212210 8.577561 8.580019 13 H 2.133097 6.725258 8.212185 8.577533 8.758454 14 O 1.214638 4.193410 5.660935 6.276184 6.021382 15 O 1.350522 4.426653 5.884701 6.127978 6.430414 16 H 1.908349 3.472000 4.914189 5.147071 5.484201 6 7 8 9 10 6 H 0.000000 7 O 3.120029 0.000000 8 O 2.645723 2.237642 0.000000 9 H 3.542732 2.301487 0.981758 0.000000 10 C 8.212236 5.660829 5.884829 4.914333 0.000000 11 H 8.577664 6.276122 6.128161 5.147252 1.086532 12 H 8.758475 6.021263 6.430529 5.484339 1.091599 13 H 8.579995 6.021239 6.430515 5.484330 1.091599 14 O 6.021384 3.907805 3.553093 2.571353 2.422112 15 O 6.430422 3.552920 4.471115 3.647539 2.375230 16 H 5.484212 2.571178 3.647496 2.923286 3.224842 11 12 13 14 15 11 H 0.000000 12 H 1.785905 0.000000 13 H 1.785905 1.759030 0.000000 14 O 2.579694 3.120027 3.120025 0.000000 15 O 3.294184 2.645727 2.645717 2.237642 0.000000 16 H 4.023557 3.542738 3.542726 2.301496 0.981760 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6831761 0.6186273 0.5617664 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 354.1907721783 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.54D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001005 -0.000009 0.000000 Rot= 1.000000 0.000001 0.000144 0.000001 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350915137 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002009825 0.000004004 0.014685239 2 6 -0.002010100 -0.000003893 -0.014685007 3 6 0.000151353 0.000001121 -0.000719317 4 1 -0.000022585 0.000000114 -0.000100335 5 1 -0.000007371 -0.000014896 -0.000070782 6 1 -0.000007333 0.000015053 -0.000070010 7 8 0.002502331 0.000001296 0.004697303 8 8 -0.000090924 0.000000841 -0.001969337 9 1 -0.000569621 0.000000347 0.005755518 10 6 -0.000151522 -0.000001186 0.000719418 11 1 0.000022593 -0.000000125 0.000100404 12 1 0.000007333 -0.000015056 0.000069973 13 1 0.000007371 0.000014891 0.000070798 14 8 -0.002501877 -0.000001442 -0.004696889 15 8 0.000091085 -0.000001153 0.001969519 16 1 0.000569443 0.000000083 -0.005756496 ------------------------------------------------------------------- Cartesian Forces: Max 0.014685239 RMS 0.003451572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010032803 RMS 0.001732731 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00735 0.00743 0.00745 0.01669 0.01834 Eigenvalues --- 0.02636 0.03034 0.03549 0.03595 0.03964 Eigenvalues --- 0.06274 0.06609 0.07407 0.07446 0.07562 Eigenvalues --- 0.07568 0.11362 0.11820 0.14864 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22370 Eigenvalues --- 0.23579 0.26591 0.30392 0.33023 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41507 0.45082 0.52503 0.61900 0.86125 Eigenvalues --- 0.895661000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98647964D-04 EMin= 7.35462290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00878614 RMS(Int)= 0.00002412 Iteration 2 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.01003 0.00000 0.00000 -0.00000 9.03289 R2 2.83616 -0.00096 0.00000 0.00012 0.00012 2.83628 R3 2.29533 -0.00388 0.00000 -0.00694 -0.00693 2.28840 R4 2.55212 -0.00160 0.00000 -0.00370 -0.00369 2.54843 R5 2.83616 -0.00096 0.00000 0.00012 0.00012 2.83628 R6 2.29534 -0.00388 0.00000 -0.00694 -0.00693 2.28840 R7 2.55212 -0.00160 0.00000 -0.00369 -0.00369 2.54843 R8 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 4.85882 0.00143 0.00000 0.04730 0.04732 4.90614 R12 1.85525 -0.00425 0.00000 -0.01161 -0.01160 1.84366 R13 4.85915 0.00143 0.00000 0.04733 0.04734 4.90649 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R17 1.85526 -0.00425 0.00000 -0.01161 -0.01160 1.84366 A1 2.19767 -0.00079 0.00000 -0.00608 -0.00607 2.19160 A2 1.96723 -0.00111 0.00000 -0.00697 -0.00697 1.96026 A3 2.11828 0.00190 0.00000 0.01305 0.01304 2.13132 A4 2.19767 -0.00079 0.00000 -0.00608 -0.00607 2.19160 A5 1.96723 -0.00110 0.00000 -0.00697 -0.00697 1.96026 A6 2.11828 0.00190 0.00000 0.01305 0.01304 2.13132 A7 1.91440 -0.00012 0.00000 -0.00007 -0.00007 1.91433 A8 1.91511 -0.00006 0.00000 0.00005 0.00005 1.91516 A9 1.91510 -0.00006 0.00000 0.00005 0.00005 1.91515 A10 1.92256 0.00008 0.00000 -0.00002 -0.00002 1.92254 A11 1.92256 0.00008 0.00000 -0.00002 -0.00002 1.92254 A12 1.87376 0.00008 0.00000 0.00001 0.00001 1.87377 A13 2.25926 -0.00026 0.00000 0.00091 0.00091 2.26017 A14 1.89869 -0.00175 0.00000 -0.00748 -0.00747 1.89122 A15 1.91440 -0.00012 0.00000 -0.00007 -0.00007 1.91433 A16 1.91510 -0.00006 0.00000 0.00005 0.00005 1.91515 A17 1.91511 -0.00006 0.00000 0.00005 0.00005 1.91516 A18 1.92256 0.00008 0.00000 -0.00002 -0.00002 1.92254 A19 1.92256 0.00008 0.00000 -0.00002 -0.00002 1.92254 A20 1.87376 0.00008 0.00000 0.00001 0.00001 1.87377 A21 2.25920 -0.00026 0.00000 0.00090 0.00090 2.26010 A22 1.89870 -0.00175 0.00000 -0.00748 -0.00747 1.89123 A23 3.14853 0.00011 0.00000 -0.00648 -0.00648 3.14205 A24 3.14861 0.00011 0.00000 -0.00648 -0.00647 3.14214 A25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D2 2.11422 -0.00001 0.00000 -0.00002 -0.00002 2.11420 D3 -2.11420 0.00001 0.00000 0.00006 0.00006 -2.11414 D4 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 -1.02740 -0.00001 0.00000 -0.00005 -0.00005 -1.02745 D6 1.02737 0.00001 0.00000 0.00002 0.00002 1.02738 D7 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D8 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D9 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D10 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D11 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 2.11419 -0.00001 0.00000 -0.00005 -0.00005 2.11414 D13 -2.11423 0.00001 0.00000 0.00002 0.00002 -2.11420 D14 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D15 -1.02737 -0.00001 0.00000 -0.00001 -0.00001 -1.02738 D16 1.02739 0.00001 0.00000 0.00006 0.00006 1.02745 D17 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D18 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D19 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D20 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D21 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00002 D22 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000927 0.000300 NO Maximum Displacement 0.034369 0.001800 NO RMS Displacement 0.008798 0.001200 NO Predicted change in Energy=-2.003251D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037749 -0.000036 -0.539698 2 6 0 0.037723 0.000031 4.239706 3 6 0 0.066841 0.000007 5.740317 4 1 0 -0.948913 0.000004 6.126059 5 1 0 0.605143 -0.879517 6.098448 6 1 0 0.605147 0.879520 6.098466 7 8 0 -0.960773 0.000014 3.554539 8 8 0 1.275131 -0.000005 3.703552 9 1 0 1.188958 -0.000020 2.731744 10 6 0 -0.066993 0.000008 -2.040307 11 1 0 0.948729 0.000024 -2.426134 12 1 0 -0.605322 -0.879505 -2.398422 13 1 0 -0.605332 0.879532 -2.398380 14 8 0 0.960804 -0.000022 0.145385 15 8 0 -1.275112 -0.000017 -0.003441 16 1 0 -1.188864 -0.000018 0.968361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.779999 0.000000 3 C 6.280886 1.500894 0.000000 4 H 6.727743 2.128797 1.086532 0.000000 5 H 6.726943 2.133188 1.091599 1.785892 0.000000 6 H 6.726971 2.133180 1.091598 1.785892 1.759037 7 O 4.196992 1.210970 2.415288 2.571547 3.114023 8 O 4.441713 1.348569 2.368201 3.288603 2.637792 9 H 3.493872 1.897179 3.211021 4.011466 3.528320 10 C 1.500895 6.280886 7.781776 8.213849 8.213687 11 H 2.128798 6.727804 8.213930 8.760196 8.576720 12 H 2.133181 6.726948 8.213673 8.576617 8.582658 13 H 2.133188 6.726904 8.213634 8.576577 8.761027 14 O 1.210969 4.197087 5.665901 6.278174 6.028180 15 O 1.348569 4.441602 5.898440 6.138173 6.445302 16 H 1.897184 3.493739 4.934406 5.163276 5.505431 6 7 8 9 10 6 H 0.000000 7 O 3.114032 0.000000 8 O 2.637812 2.240863 0.000000 9 H 3.528348 2.301811 0.975621 0.000000 10 C 8.213704 5.665787 5.898577 4.934561 0.000000 11 H 8.576733 6.278108 6.138370 5.163469 1.086532 12 H 8.761079 6.028071 6.445441 5.505592 1.091598 13 H 8.582636 6.028029 6.445409 5.505567 1.091599 14 O 6.028205 3.913411 3.572023 2.596403 2.415288 15 O 6.445326 3.571838 4.499504 3.681424 2.368201 16 H 5.505455 2.596217 3.681377 2.960331 3.211025 11 12 13 14 15 11 H 0.000000 12 H 1.785892 0.000000 13 H 1.785892 1.759037 0.000000 14 O 2.571547 3.114032 3.114023 0.000000 15 O 3.288603 2.637812 2.637792 2.240864 0.000000 16 H 4.011471 3.528349 3.528324 2.301818 0.975622 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6674793 0.6169111 0.5601979 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 354.2544617755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.55D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001841 -0.000006 0.000000 Rot= 1.000000 0.000001 -0.000264 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.351115825 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079872 0.000009614 0.006946212 2 6 -0.000079972 -0.000009933 -0.006946051 3 6 -0.000003192 0.000002954 0.000000216 4 1 -0.000000477 0.000000298 0.000000138 5 1 -0.000000410 0.000000199 -0.000001446 6 1 -0.000000320 0.000000196 0.000000582 7 8 -0.000008935 0.000003365 0.000017080 8 8 -0.000018024 0.000002535 0.000024953 9 1 0.000005341 0.000000332 0.000000658 10 6 0.000003172 -0.000002832 -0.000000220 11 1 0.000000479 -0.000000291 -0.000000147 12 1 0.000000324 -0.000000188 -0.000000549 13 1 0.000000408 -0.000000197 0.000001411 14 8 0.000009047 -0.000003364 -0.000017186 15 8 0.000018027 -0.000002649 -0.000024764 16 1 -0.000005343 -0.000000040 -0.000000887 ------------------------------------------------------------------- Cartesian Forces: Max 0.006946212 RMS 0.001417989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004982532 RMS 0.000728964 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 37 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.01D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2410D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00736 0.00743 0.00745 0.01684 0.01834 Eigenvalues --- 0.02643 0.03045 0.03548 0.03593 0.03965 Eigenvalues --- 0.06291 0.06641 0.07408 0.07447 0.07561 Eigenvalues --- 0.07567 0.11374 0.11821 0.14864 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22375 Eigenvalues --- 0.23595 0.26600 0.30395 0.33025 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41540 0.45086 0.52548 0.61899 0.86198 Eigenvalues --- 0.895721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.27992023D-08 EMin= 7.36496539D-03 Quartic linear search produced a step of 0.00420. Iteration 1 RMS(Cart)= 0.00009868 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.03289 -0.00498 -0.00000 0.00000 0.00000 9.03289 R2 2.83628 -0.00000 0.00000 0.00002 0.00002 2.83630 R3 2.28840 -0.00056 -0.00003 0.00002 -0.00001 2.28839 R4 2.54843 -0.00039 -0.00002 -0.00005 -0.00007 2.54836 R5 2.83628 -0.00000 0.00000 0.00002 0.00002 2.83630 R6 2.28840 -0.00056 -0.00003 0.00002 -0.00001 2.28839 R7 2.54843 -0.00039 -0.00002 -0.00005 -0.00007 2.54836 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.90614 -0.00096 0.00020 0.00010 0.00030 4.90644 R12 1.84366 -0.00096 -0.00005 0.00004 -0.00000 1.84365 R13 4.90649 -0.00096 0.00020 0.00011 0.00031 4.90680 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R17 1.84366 -0.00096 -0.00005 0.00004 -0.00000 1.84365 A1 2.19160 -0.00058 -0.00003 -0.00006 -0.00008 2.19152 A2 1.96026 -0.00057 -0.00003 0.00000 -0.00003 1.96024 A3 2.13132 0.00115 0.00005 0.00006 0.00011 2.13143 A4 2.19160 -0.00058 -0.00003 -0.00006 -0.00008 2.19152 A5 1.96026 -0.00057 -0.00003 -0.00000 -0.00003 1.96024 A6 2.13132 0.00115 0.00005 0.00006 0.00011 2.13143 A7 1.91433 0.00000 -0.00000 0.00000 0.00000 1.91433 A8 1.91516 -0.00000 0.00000 -0.00001 -0.00001 1.91515 A9 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A10 1.92254 0.00000 -0.00000 -0.00000 -0.00000 1.92254 A11 1.92254 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A12 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87376 A13 2.26017 -0.00011 0.00000 0.00005 0.00005 2.26022 A14 1.89122 -0.00058 -0.00003 0.00004 0.00001 1.89124 A15 1.91433 0.00000 -0.00000 0.00000 0.00000 1.91433 A16 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A17 1.91516 -0.00000 0.00000 -0.00001 -0.00001 1.91515 A18 1.92254 -0.00000 -0.00000 -0.00000 -0.00000 1.92253 A19 1.92254 0.00000 -0.00000 -0.00000 -0.00000 1.92254 A20 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87376 A21 2.26010 -0.00011 0.00000 0.00005 0.00005 2.26016 A22 1.89123 -0.00058 -0.00003 0.00005 0.00001 1.89125 A23 3.14205 -0.00046 -0.00003 -0.00015 -0.00018 3.14187 A24 3.14214 -0.00046 -0.00003 -0.00015 -0.00018 3.14196 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14157 A26 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00003 D2 2.11420 -0.00000 -0.00000 -0.00006 -0.00006 2.11415 D3 -2.11414 -0.00000 0.00000 -0.00006 -0.00006 -2.11420 D4 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14156 D5 -1.02745 0.00000 -0.00000 0.00007 0.00007 -1.02738 D6 1.02738 0.00000 0.00000 0.00007 0.00007 1.02745 D7 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14156 D8 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D9 -3.14156 -0.00000 0.00000 -0.00007 -0.00007 3.14156 D10 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00003 D11 -0.00003 0.00000 -0.00000 0.00007 0.00007 0.00003 D12 2.11414 0.00000 -0.00000 0.00006 0.00006 2.11421 D13 -2.11420 0.00000 0.00000 0.00006 0.00006 -2.11414 D14 -3.14156 -0.00000 0.00000 -0.00007 -0.00007 3.14155 D15 -1.02738 -0.00000 -0.00000 -0.00007 -0.00007 -1.02746 D16 1.02745 -0.00000 0.00000 -0.00008 -0.00008 1.02738 D17 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D18 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00004 D19 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14156 D20 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00003 D21 0.00002 -0.00000 0.00000 -0.00007 -0.00007 -0.00005 D22 -0.00004 0.00000 -0.00000 0.00006 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-2.507255D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.78 -DE/DX = -0.005 ! ! R2 R(1,10) 1.5009 -DE/DX = 0.0 ! ! R3 R(1,14) 1.211 -DE/DX = -0.0006 ! ! R4 R(1,15) 1.3486 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.5009 -DE/DX = 0.0 ! ! R6 R(2,7) 1.211 -DE/DX = -0.0006 ! ! R7 R(2,8) 1.3486 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.5962 -DE/DX = -0.001 ! ! R12 R(8,9) 0.9756 -DE/DX = -0.001 ! ! R13 R(9,14) 2.5964 -DE/DX = -0.001 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9756 -DE/DX = -0.001 ! ! A1 A(10,1,14) 125.5695 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 112.3148 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.1157 -DE/DX = 0.0012 ! ! A4 A(3,2,7) 125.5695 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 112.3149 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.1156 -DE/DX = 0.0012 ! ! A7 A(2,3,4) 109.6831 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7305 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7299 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1532 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1533 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3589 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.4981 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.3592 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.6831 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.73 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7305 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1533 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1532 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3589 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.4943 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.3595 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 180.0261 -DE/DX = -0.0005 ! ! A24 L(7,16,15,9,-1) 180.0315 -DE/DX = -0.0005 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0017 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1348 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1316 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0019 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8688 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8648 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0021 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0019 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0018 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0016 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0018 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1315 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1349 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0019 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8648 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8688 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.002 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0021 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0021 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0015 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0014 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00856884 RMS(Int)= 0.00372950 Iteration 2 RMS(Cart)= 0.00001626 RMS(Int)= 0.00372949 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00372949 Iteration 1 RMS(Cart)= 0.00240878 RMS(Int)= 0.00104936 Iteration 2 RMS(Cart)= 0.00067766 RMS(Int)= 0.00115059 Iteration 3 RMS(Cart)= 0.00019070 RMS(Int)= 0.00121113 Iteration 4 RMS(Cart)= 0.00005367 RMS(Int)= 0.00123021 Iteration 5 RMS(Cart)= 0.00001510 RMS(Int)= 0.00123574 Iteration 6 RMS(Cart)= 0.00000425 RMS(Int)= 0.00123730 Iteration 7 RMS(Cart)= 0.00000120 RMS(Int)= 0.00123774 Iteration 8 RMS(Cart)= 0.00000034 RMS(Int)= 0.00123787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035737 0.000031 -0.554730 2 6 0 0.035711 -0.000041 4.254739 3 6 0 0.067480 0.000011 5.755307 4 1 0 -0.947589 0.000033 6.142845 5 1 0 0.606408 -0.879501 6.112523 6 1 0 0.606426 0.879533 6.112473 7 8 0 -0.962399 -0.000024 3.563011 8 8 0 1.270726 -0.000022 3.707516 9 1 0 1.182485 -0.000026 2.730016 10 6 0 -0.067631 0.000009 -2.055297 11 1 0 0.947406 0.000007 -2.442921 12 1 0 -0.606596 -0.879512 -2.412436 13 1 0 -0.606600 0.879522 -2.412450 14 8 0 0.962430 0.000013 0.136913 15 8 0 -1.270708 -0.000009 -0.007404 16 1 0 -1.182393 -0.000024 0.970090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.810000 0.000000 3 C 6.310881 1.500904 0.000000 4 H 6.759364 2.128809 1.086532 0.000000 5 H 6.755604 2.133192 1.091599 1.785891 0.000000 6 H 6.755553 2.133201 1.091600 1.785891 1.759034 7 O 4.220722 1.214376 2.422150 2.579877 3.120040 8 O 4.457980 1.350821 2.375132 3.294200 2.645536 9 H 3.503374 1.907844 3.224224 4.023011 3.542131 10 C 1.500905 6.310881 7.811772 8.245233 8.242642 11 H 2.128810 6.759425 8.245314 8.792405 8.607289 12 H 2.133201 6.755534 8.242570 8.607132 8.610825 13 H 2.133193 6.755561 8.242583 8.607140 8.788670 14 O 1.214375 4.220816 5.689225 6.302332 6.050471 15 O 1.350822 4.457869 5.916045 6.158732 6.461469 16 H 1.907852 3.503240 4.945754 5.178081 5.515242 6 7 8 9 10 6 H 0.000000 7 O 3.120030 0.000000 8 O 2.645512 2.237796 0.000000 9 H 3.542101 2.300958 0.981474 0.000000 10 C 8.242595 5.689111 5.916182 4.945909 0.000000 11 H 8.607241 6.302266 6.158929 5.178276 1.086532 12 H 8.788614 6.050294 6.461552 5.515354 1.091599 13 H 8.610793 6.050316 6.461574 5.515378 1.091599 14 O 6.050422 3.929772 3.583887 2.602423 2.422150 15 O 6.461434 3.583702 4.501057 3.675817 2.375133 16 H 5.515215 2.602236 3.675771 2.947879 3.224230 11 12 13 14 15 11 H 0.000000 12 H 1.785891 0.000000 13 H 1.785891 1.759034 0.000000 14 O 2.579878 3.120030 3.120039 0.000000 15 O 3.294202 2.645514 2.645536 2.237796 0.000000 16 H 4.023019 3.542107 3.542135 2.300967 0.981476 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6821174 0.6119537 0.5562477 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.4700755123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.59D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001019 0.000020 0.000000 Rot= 1.000000 -0.000003 0.000146 -0.000004 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350530598 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002020224 -0.000010320 0.014449697 2 6 -0.002020512 0.000011059 -0.014449500 3 6 0.000151340 -0.000003235 -0.000719188 4 1 -0.000022460 -0.000000335 -0.000100202 5 1 -0.000007267 -0.000015181 -0.000069323 6 1 -0.000007356 0.000014746 -0.000071569 7 8 0.002507888 -0.000003913 0.004706269 8 8 -0.000084086 -0.000003099 -0.001977680 9 1 -0.000573568 0.000000023 0.005760871 10 6 -0.000151506 0.000002986 0.000719288 11 1 0.000022470 0.000000304 0.000100268 12 1 0.000007354 -0.000014764 0.000071467 13 1 0.000007267 0.000015162 0.000069403 14 8 -0.002507411 0.000003542 -0.004705843 15 8 0.000084279 0.000002610 0.001977900 16 1 0.000573342 0.000000417 -0.005761858 ------------------------------------------------------------------- Cartesian Forces: Max 0.014449697 RMS 0.003411441 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862744 RMS 0.001712248 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00731 0.00743 0.00744 0.01670 0.01831 Eigenvalues --- 0.02641 0.03034 0.03545 0.03590 0.03964 Eigenvalues --- 0.06287 0.06625 0.07408 0.07447 0.07561 Eigenvalues --- 0.07567 0.11373 0.11821 0.14864 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22376 Eigenvalues --- 0.23586 0.26595 0.30395 0.33024 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41549 0.45082 0.52520 0.61913 0.86147 Eigenvalues --- 0.895761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.98186879D-04 EMin= 7.30693655D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00881526 RMS(Int)= 0.00002413 Iteration 2 RMS(Cart)= 0.00003332 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Iteration 1 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.08958 -0.00986 0.00000 0.00000 -0.00000 9.08958 R2 2.83630 -0.00096 0.00000 0.00011 0.00011 2.83641 R3 2.29484 -0.00387 0.00000 -0.00693 -0.00692 2.28792 R4 2.55268 -0.00158 0.00000 -0.00371 -0.00370 2.54898 R5 2.83630 -0.00096 0.00000 0.00011 0.00011 2.83641 R6 2.29484 -0.00387 0.00000 -0.00693 -0.00692 2.28792 R7 2.55268 -0.00158 0.00000 -0.00370 -0.00370 2.54898 R8 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R10 2.06282 -0.00002 0.00000 -0.00000 -0.00000 2.06282 R11 4.91751 0.00147 0.00000 0.04730 0.04731 4.96483 R12 1.85472 -0.00422 0.00000 -0.01156 -0.01155 1.84316 R13 4.91787 0.00147 0.00000 0.04733 0.04734 4.96521 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R17 1.85472 -0.00422 0.00000 -0.01157 -0.01155 1.84317 A1 2.19800 -0.00077 0.00000 -0.00610 -0.00609 2.19191 A2 1.96672 -0.00108 0.00000 -0.00695 -0.00694 1.95978 A3 2.11846 0.00186 0.00000 0.01305 0.01304 2.13150 A4 2.19800 -0.00077 0.00000 -0.00610 -0.00609 2.19191 A5 1.96672 -0.00108 0.00000 -0.00695 -0.00694 1.95978 A6 2.11846 0.00186 0.00000 0.01305 0.01303 2.13150 A7 1.91433 -0.00012 0.00000 -0.00006 -0.00006 1.91427 A8 1.91515 -0.00006 0.00000 0.00006 0.00006 1.91521 A9 1.91516 -0.00006 0.00000 0.00004 0.00004 1.91520 A10 1.92254 0.00008 0.00000 -0.00002 -0.00002 1.92251 A11 1.92253 0.00008 0.00000 -0.00002 -0.00002 1.92251 A12 1.87376 0.00008 0.00000 0.00001 0.00001 1.87377 A13 2.26148 -0.00026 0.00000 0.00093 0.00093 2.26240 A14 1.89786 -0.00173 0.00000 -0.00745 -0.00744 1.89042 A15 1.91433 -0.00012 0.00000 -0.00006 -0.00006 1.91427 A16 1.91516 -0.00006 0.00000 0.00004 0.00004 1.91520 A17 1.91515 -0.00006 0.00000 0.00006 0.00006 1.91521 A18 1.92253 0.00008 0.00000 -0.00002 -0.00002 1.92251 A19 1.92254 0.00008 0.00000 -0.00002 -0.00002 1.92251 A20 1.87376 0.00008 0.00000 0.00001 0.00001 1.87377 A21 2.26141 -0.00026 0.00000 0.00092 0.00092 2.26233 A22 1.89787 -0.00173 0.00000 -0.00745 -0.00745 1.89042 A23 3.14696 0.00013 0.00000 -0.00653 -0.00652 3.14044 A24 3.14705 0.00013 0.00000 -0.00652 -0.00651 3.14054 A25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D2 2.11415 -0.00001 0.00000 0.00001 0.00001 2.11416 D3 -2.11420 0.00001 0.00000 0.00008 0.00008 -2.11412 D4 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D5 -1.02738 -0.00001 0.00000 -0.00009 -0.00009 -1.02747 D6 1.02745 0.00001 0.00000 -0.00002 -0.00001 1.02744 D7 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D8 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00002 D9 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D10 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D11 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D12 2.11421 -0.00001 0.00000 -0.00008 -0.00008 2.11413 D13 -2.11414 0.00001 0.00000 -0.00001 -0.00001 -2.11415 D14 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D15 -1.02746 -0.00001 0.00000 0.00002 0.00002 -1.02744 D16 1.02738 0.00001 0.00000 0.00009 0.00009 1.02747 D17 3.14155 0.00000 0.00000 0.00005 0.00005 -3.14158 D18 0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D19 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14158 D20 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 D21 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D22 0.00002 -0.00000 0.00000 -0.00005 -0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000929 0.000300 NO Maximum Displacement 0.034383 0.001800 NO RMS Displacement 0.008828 0.001200 NO Predicted change in Energy=-2.000959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039790 -0.000018 -0.554667 2 6 0 0.039768 0.000012 4.254674 3 6 0 0.067939 0.000008 5.755374 4 1 0 -0.948082 0.000009 6.140414 5 1 0 0.605977 -0.879513 6.113908 6 1 0 0.605979 0.879527 6.113907 7 8 0 -0.957874 0.000003 3.568714 8 8 0 1.278043 -0.000009 3.719786 9 1 0 1.192193 -0.000021 2.748211 10 6 0 -0.068096 0.000008 -2.055365 11 1 0 0.947890 0.000016 -2.440496 12 1 0 -0.606166 -0.879508 -2.413863 13 1 0 -0.606169 0.879533 -2.413837 14 8 0 0.957913 -0.000012 0.131203 15 8 0 -1.278018 -0.000014 -0.019669 16 1 0 -1.192087 -0.000019 0.951900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.809999 0.000000 3 C 6.310961 1.500964 0.000000 4 H 6.756412 2.128817 1.086533 0.000000 5 H 6.757249 2.133285 1.091599 1.785879 0.000000 6 H 6.757255 2.133281 1.091599 1.785879 1.759040 7 O 4.224352 1.210715 2.415321 2.571718 3.114031 8 O 4.472989 1.348863 2.368116 3.288628 2.637616 9 H 3.525164 1.896712 3.210448 4.010962 3.527757 10 C 1.500965 6.310961 7.811924 8.242886 8.244086 11 H 2.128817 6.756478 8.242973 8.787873 8.606294 12 H 2.133282 6.757231 8.244052 8.606166 8.613487 13 H 2.133286 6.757206 8.244028 8.606141 8.791244 14 O 1.210714 4.224453 5.694151 6.304239 6.057238 15 O 1.348863 4.472870 5.929816 6.168912 6.476397 16 H 1.896717 3.525022 4.965987 5.194247 5.536503 6 7 8 9 10 6 H 0.000000 7 O 3.114034 0.000000 8 O 2.637625 2.241015 0.000000 9 H 3.527770 2.301306 0.975361 0.000000 10 C 8.244085 5.694029 5.929963 4.966153 0.000000 11 H 8.606291 6.304168 6.169123 5.194455 1.086533 12 H 8.791266 6.057100 6.476528 5.536659 1.091599 13 H 8.613461 6.057077 6.476510 5.536647 1.091599 14 O 6.057243 3.935316 3.602834 2.627473 2.415321 15 O 6.476403 3.602635 4.529567 3.709865 2.368115 16 H 5.536511 2.627274 3.709816 2.985217 3.210452 11 12 13 14 15 11 H 0.000000 12 H 1.785879 0.000000 13 H 1.785878 1.759040 0.000000 14 O 2.571719 3.114036 3.114030 0.000000 15 O 3.288628 2.637624 2.637617 2.241015 0.000000 16 H 4.010967 3.527771 3.527761 2.301313 0.975362 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6664260 0.6102589 0.5546971 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 353.5380822868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.60D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001856 -0.000014 0.000000 Rot= 1.000000 0.000002 -0.000266 0.000003 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350731082 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083435 0.000004458 0.006712440 2 6 -0.000083539 -0.000004552 -0.006712289 3 6 -0.000002996 0.000001360 0.000000154 4 1 -0.000000467 0.000000141 0.000000110 5 1 -0.000000378 0.000000096 -0.000000894 6 1 -0.000000335 0.000000095 0.000000083 7 8 -0.000007911 0.000001510 0.000017447 8 8 -0.000016961 0.000001104 0.000023183 9 1 0.000005678 0.000000227 0.000002457 10 6 0.000002981 -0.000001303 -0.000000161 11 1 0.000000470 -0.000000139 -0.000000121 12 1 0.000000341 -0.000000092 -0.000000071 13 1 0.000000376 -0.000000099 0.000000880 14 8 0.000008023 -0.000001586 -0.000017584 15 8 0.000016970 -0.000001273 -0.000022992 16 1 -0.000005686 0.000000054 -0.000002643 ------------------------------------------------------------------- Cartesian Forces: Max 0.006712440 RMS 0.001370281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004816840 RMS 0.000704594 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 38 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2405D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00732 0.00743 0.00744 0.01684 0.01831 Eigenvalues --- 0.02648 0.03045 0.03544 0.03589 0.03965 Eigenvalues --- 0.06305 0.06657 0.07408 0.07447 0.07561 Eigenvalues --- 0.07567 0.11385 0.11821 0.14864 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16727 0.22380 Eigenvalues --- 0.23603 0.26605 0.30398 0.33026 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41579 0.45086 0.52565 0.61912 0.86219 Eigenvalues --- 0.895821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12091159D-08 EMin= 7.31917147D-03 Quartic linear search produced a step of 0.00440. Iteration 1 RMS(Cart)= 0.00010363 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.08958 -0.00482 -0.00000 0.00000 0.00000 9.08958 R2 2.83641 -0.00000 0.00000 0.00002 0.00002 2.83643 R3 2.28792 -0.00054 -0.00003 0.00002 -0.00001 2.28790 R4 2.54898 -0.00038 -0.00002 -0.00005 -0.00006 2.54892 R5 2.83641 -0.00000 0.00000 0.00002 0.00002 2.83643 R6 2.28792 -0.00054 -0.00003 0.00002 -0.00001 2.28791 R7 2.54898 -0.00038 -0.00002 -0.00005 -0.00006 2.54892 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R10 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R11 4.96483 -0.00092 0.00021 0.00011 0.00032 4.96514 R12 1.84316 -0.00093 -0.00005 0.00004 -0.00001 1.84316 R13 4.96521 -0.00092 0.00021 0.00011 0.00032 4.96552 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00000 0.00000 0.00000 0.00000 2.06282 R17 1.84317 -0.00093 -0.00005 0.00004 -0.00001 1.84316 A1 2.19191 -0.00056 -0.00003 -0.00006 -0.00008 2.19183 A2 1.95978 -0.00055 -0.00003 0.00000 -0.00003 1.95975 A3 2.13150 0.00111 0.00006 0.00006 0.00011 2.13161 A4 2.19191 -0.00056 -0.00003 -0.00006 -0.00008 2.19183 A5 1.95978 -0.00055 -0.00003 -0.00000 -0.00003 1.95975 A6 2.13150 0.00111 0.00006 0.00006 0.00011 2.13161 A7 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91427 A8 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A9 1.91520 0.00000 0.00000 0.00001 0.00001 1.91521 A10 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A11 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A12 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87376 A13 2.26240 -0.00010 0.00000 0.00007 0.00007 2.26248 A14 1.89042 -0.00056 -0.00003 0.00004 0.00001 1.89043 A15 1.91427 0.00000 -0.00000 0.00000 0.00000 1.91428 A16 1.91520 0.00000 0.00000 0.00001 0.00001 1.91521 A17 1.91521 -0.00000 0.00000 -0.00000 -0.00000 1.91521 A18 1.92251 -0.00000 -0.00000 -0.00000 -0.00000 1.92251 A19 1.92251 0.00000 -0.00000 -0.00000 -0.00000 1.92251 A20 1.87377 0.00000 0.00000 -0.00001 -0.00001 1.87376 A21 2.26233 -0.00010 0.00000 0.00007 0.00007 2.26240 A22 1.89042 -0.00056 -0.00003 0.00004 0.00001 1.89043 A23 3.14044 -0.00045 -0.00003 -0.00016 -0.00019 3.14025 A24 3.14054 -0.00045 -0.00003 -0.00017 -0.00019 3.14035 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 2.11416 -0.00000 0.00000 -0.00003 -0.00003 2.11413 D3 -2.11412 -0.00000 0.00000 -0.00003 -0.00003 -2.11415 D4 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14157 D5 -1.02747 0.00000 -0.00000 0.00003 0.00003 -1.02743 D6 1.02744 0.00000 -0.00000 0.00003 0.00003 1.02747 D7 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D8 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D9 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D10 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00001 D11 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 D12 2.11413 0.00000 -0.00000 0.00003 0.00003 2.11416 D13 -2.11415 0.00000 -0.00000 0.00003 0.00003 -2.11412 D14 -3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14158 D15 -1.02744 -0.00000 0.00000 -0.00003 -0.00003 -1.02747 D16 1.02747 -0.00000 0.00000 -0.00004 -0.00004 1.02743 D17 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D18 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00002 D19 3.14158 0.00000 -0.00000 0.00003 0.00003 -3.14158 D20 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D21 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00003 D22 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000366 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-2.226769D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.81 -DE/DX = -0.0048 ! ! R2 R(1,10) 1.501 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2107 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3489 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.501 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2107 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3489 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.6273 -DE/DX = -0.0009 ! ! R12 R(8,9) 0.9754 -DE/DX = -0.0009 ! ! R13 R(9,14) 2.6275 -DE/DX = -0.0009 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9754 -DE/DX = -0.0009 ! ! A1 A(10,1,14) 125.5872 -DE/DX = -0.0006 ! ! A2 A(10,1,15) 112.287 -DE/DX = -0.0006 ! ! A3 A(14,1,15) 122.1258 -DE/DX = 0.0011 ! ! A4 A(3,2,7) 125.5872 -DE/DX = -0.0006 ! ! A5 A(3,2,8) 112.2871 -DE/DX = -0.0006 ! ! A6 A(7,2,8) 122.1258 -DE/DX = 0.0011 ! ! A7 A(2,3,4) 109.6797 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7333 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.733 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1519 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.152 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3592 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.6263 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.3128 -DE/DX = -0.0006 ! ! A15 A(1,10,11) 109.6797 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7331 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7333 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.152 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1519 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3592 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.6222 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.3132 -DE/DX = -0.0006 ! ! A23 L(8,9,14,7,-1) 179.9341 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.9399 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.001 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1322 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1303 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0007 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8695 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.868 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.001 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0009 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0008 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0008 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0008 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1306 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.132 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0009 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8677 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8697 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0008 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0011 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.001 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0006 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0004 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00858166 RMS(Int)= 0.00372779 Iteration 2 RMS(Cart)= 0.00001654 RMS(Int)= 0.00372778 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00372778 Iteration 1 RMS(Cart)= 0.00241011 RMS(Int)= 0.00104793 Iteration 2 RMS(Cart)= 0.00067741 RMS(Int)= 0.00114896 Iteration 3 RMS(Cart)= 0.00019046 RMS(Int)= 0.00120933 Iteration 4 RMS(Cart)= 0.00005355 RMS(Int)= 0.00122834 Iteration 5 RMS(Cart)= 0.00001506 RMS(Int)= 0.00123384 Iteration 6 RMS(Cart)= 0.00000423 RMS(Int)= 0.00123539 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00123583 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00123595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037754 0.000012 -0.569702 2 6 0 0.037732 -0.000022 4.269709 3 6 0 0.068594 0.000011 5.770366 4 1 0 -0.946734 0.000026 6.157230 5 1 0 0.607271 -0.879504 6.127955 6 1 0 0.607282 0.879534 6.127921 7 8 0 -0.959539 -0.000015 3.577216 8 8 0 1.273606 -0.000020 3.723727 9 1 0 1.185673 -0.000028 2.746470 10 6 0 -0.068751 0.000010 -2.070357 11 1 0 0.946542 0.000012 -2.457312 12 1 0 -0.607464 -0.879509 -2.427883 13 1 0 -0.607467 0.879529 -2.427879 14 8 0 0.959578 0.000003 0.122701 15 8 0 -1.273581 -0.000013 -0.023609 16 1 0 -1.185568 -0.000025 0.953643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.840000 0.000000 3 C 6.340960 1.500975 0.000000 4 H 6.788067 2.128828 1.086533 0.000000 5 H 6.785884 2.133294 1.091599 1.785878 0.000000 6 H 6.785852 2.133298 1.091600 1.785877 1.759037 7 O 4.248131 1.214124 2.422182 2.580046 3.120043 8 O 4.489232 1.351104 2.375034 3.294214 2.645337 9 H 3.534653 1.907361 3.223634 4.022492 3.541535 10 C 1.500975 6.340960 7.841927 8.274300 8.273021 11 H 2.128829 6.788133 8.274388 8.820138 8.636867 12 H 2.133298 6.785832 8.272962 8.636715 8.641641 13 H 2.133295 6.785837 8.272959 8.636708 8.818849 14 O 1.214122 4.248232 5.717515 6.328472 6.079534 15 O 1.351105 4.489112 5.947402 6.189475 6.492523 16 H 1.907368 3.534510 4.977324 5.209066 5.546284 6 7 8 9 10 6 H 0.000000 7 O 3.120037 0.000000 8 O 2.645327 2.237946 0.000000 9 H 3.541522 2.300450 0.981205 0.000000 10 C 8.272990 5.717393 5.947549 4.977490 0.000000 11 H 8.636834 6.328402 6.189687 5.209274 1.086533 12 H 8.818822 6.079365 6.492629 5.546418 1.091600 13 H 8.641605 6.079368 6.492635 5.546428 1.091599 14 O 6.079503 3.951795 3.614693 2.633493 2.422182 15 O 6.492502 3.614493 4.531081 3.704223 2.375035 16 H 5.546269 2.633292 3.704174 2.972712 3.223640 11 12 13 14 15 11 H 0.000000 12 H 1.785877 0.000000 13 H 1.785877 1.759037 0.000000 14 O 2.580046 3.120038 3.120041 0.000000 15 O 3.294216 2.645327 2.645339 2.237946 0.000000 16 H 4.022500 3.541527 3.541540 2.300459 0.981207 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6810625 0.6053816 0.5508024 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 352.7587881288 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.63D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001032 0.000008 0.000000 Rot= 1.000000 -0.000001 0.000148 -0.000002 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350159290 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002029903 -0.000004712 0.014216237 2 6 -0.002030209 0.000005171 -0.014216102 3 6 0.000151318 -0.000001515 -0.000719051 4 1 -0.000022337 -0.000000157 -0.000100069 5 1 -0.000007250 -0.000015061 -0.000069968 6 1 -0.000007294 0.000014848 -0.000071023 7 8 0.002513107 -0.000001861 0.004714853 8 8 -0.000077354 -0.000001552 -0.001985504 9 1 -0.000577544 0.000000162 0.005765346 10 6 -0.000151470 0.000001347 0.000719140 11 1 0.000022350 0.000000134 0.000100124 12 1 0.000007297 -0.000014861 0.000070948 13 1 0.000007250 0.000015042 0.000070021 14 8 -0.002512613 0.000001588 -0.004714406 15 8 0.000077597 0.000001137 0.001985781 16 1 0.000577250 0.000000291 -0.005766328 ------------------------------------------------------------------- Cartesian Forces: Max 0.014216237 RMS 0.003371763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009694005 RMS 0.001692006 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00726 0.00743 0.00744 0.01670 0.01828 Eigenvalues --- 0.02646 0.03034 0.03541 0.03587 0.03964 Eigenvalues --- 0.06300 0.06642 0.07408 0.07447 0.07561 Eigenvalues --- 0.07567 0.11383 0.11822 0.14865 0.16000 Eigenvalues --- 0.16000 0.16168 0.16287 0.16728 0.22381 Eigenvalues --- 0.23594 0.26600 0.30398 0.33025 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41588 0.45081 0.52537 0.61926 0.86168 Eigenvalues --- 0.895861000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97697741D-04 EMin= 7.25855385D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00884596 RMS(Int)= 0.00002416 Iteration 2 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000398 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000398 Iteration 1 RMS(Cart)= 0.00000267 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00969 0.00000 0.00000 -0.00000 9.14627 R2 2.83643 -0.00096 0.00000 0.00011 0.00011 2.83654 R3 2.29436 -0.00386 0.00000 -0.00691 -0.00691 2.28745 R4 2.55322 -0.00156 0.00000 -0.00371 -0.00371 2.54951 R5 2.83643 -0.00096 0.00000 0.00011 0.00011 2.83654 R6 2.29436 -0.00386 0.00000 -0.00691 -0.00691 2.28745 R7 2.55322 -0.00156 0.00000 -0.00371 -0.00371 2.54951 R8 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R9 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R11 4.97620 0.00150 0.00000 0.04730 0.04732 5.02352 R12 1.85421 -0.00419 0.00000 -0.01152 -0.01151 1.84270 R13 4.97658 0.00150 0.00000 0.04733 0.04734 5.02392 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06282 R16 2.06282 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R17 1.85421 -0.00419 0.00000 -0.01152 -0.01151 1.84270 A1 2.19831 -0.00075 0.00000 -0.00612 -0.00611 2.19220 A2 1.96623 -0.00106 0.00000 -0.00693 -0.00692 1.95931 A3 2.11865 0.00181 0.00000 0.01304 0.01303 2.13168 A4 2.19831 -0.00075 0.00000 -0.00612 -0.00611 2.19220 A5 1.96623 -0.00106 0.00000 -0.00692 -0.00692 1.95931 A6 2.11865 0.00181 0.00000 0.01304 0.01303 2.13168 A7 1.91427 -0.00012 0.00000 -0.00006 -0.00006 1.91422 A8 1.91521 -0.00006 0.00000 0.00004 0.00004 1.91525 A9 1.91521 -0.00006 0.00000 0.00005 0.00005 1.91526 A10 1.92251 0.00008 0.00000 -0.00002 -0.00002 1.92249 A11 1.92251 0.00008 0.00000 -0.00002 -0.00002 1.92249 A12 1.87376 0.00008 0.00000 0.00001 0.00001 1.87378 A13 2.26369 -0.00026 0.00000 0.00095 0.00096 2.26464 A14 1.89705 -0.00171 0.00000 -0.00743 -0.00742 1.88963 A15 1.91428 -0.00012 0.00000 -0.00006 -0.00006 1.91422 A16 1.91521 -0.00006 0.00000 0.00005 0.00005 1.91526 A17 1.91521 -0.00006 0.00000 0.00004 0.00004 1.91525 A18 1.92251 0.00008 0.00000 -0.00002 -0.00002 1.92249 A19 1.92251 0.00008 0.00000 -0.00002 -0.00002 1.92249 A20 1.87376 0.00008 0.00000 0.00001 0.00001 1.87378 A21 2.26362 -0.00026 0.00000 0.00095 0.00095 2.26457 A22 1.89706 -0.00171 0.00000 -0.00743 -0.00742 1.88964 A23 3.14537 0.00015 0.00000 -0.00657 -0.00656 3.13881 A24 3.14547 0.00015 0.00000 -0.00656 -0.00656 3.13892 A25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11413 -0.00001 0.00000 -0.00005 -0.00005 2.11408 D3 -2.11415 0.00001 0.00000 0.00002 0.00002 -2.11413 D4 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14155 D5 -1.02743 -0.00001 0.00000 -0.00001 -0.00001 -1.02744 D6 1.02747 0.00001 0.00000 0.00006 0.00006 1.02753 D7 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D8 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D9 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D10 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D11 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D12 2.11416 -0.00001 0.00000 -0.00001 -0.00001 2.11414 D13 -2.11412 0.00001 0.00000 0.00005 0.00005 -2.11407 D14 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D15 -1.02747 -0.00001 0.00000 -0.00005 -0.00005 -1.02752 D16 1.02743 0.00001 0.00000 0.00001 0.00001 1.02745 D17 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D18 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D19 -3.14158 -0.00000 0.00000 0.00002 0.00002 -3.14156 D20 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D21 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D22 0.00000 -0.00000 0.00000 0.00002 0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.003396 0.000450 NO RMS Force 0.000930 0.000300 NO Maximum Displacement 0.034402 0.001800 NO RMS Displacement 0.008858 0.001200 NO Predicted change in Energy=-1.998525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041862 0.000033 -0.569635 2 6 0 0.041844 -0.000043 4.269641 3 6 0 0.069033 0.000009 5.770428 4 1 0 -0.947263 0.000026 6.154744 5 1 0 0.606797 -0.879504 6.129390 6 1 0 0.606804 0.879540 6.129340 7 8 0 -0.954948 -0.000026 3.582880 8 8 0 1.280976 -0.000021 3.736034 9 1 0 1.195477 -0.000023 2.764675 10 6 0 -0.069196 0.000008 -2.070420 11 1 0 0.947062 -0.000001 -2.454835 12 1 0 -0.607003 -0.879516 -2.429297 13 1 0 -0.606995 0.879528 -2.429315 14 8 0 0.954996 0.000015 0.117029 15 8 0 -1.280944 -0.000005 -0.035909 16 1 0 -1.195358 -0.000020 0.935443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.839999 0.000000 3 C 6.341032 1.501033 0.000000 4 H 6.785059 2.128837 1.086534 0.000000 5 H 6.787583 2.133376 1.091599 1.785866 0.000000 6 H 6.787530 2.133384 1.091600 1.785865 1.759044 7 O 4.251718 1.210469 2.415347 2.571876 3.114040 8 O 4.504296 1.349142 2.368030 3.288649 2.637454 9 H 3.556491 1.896257 3.209895 4.010474 3.527229 10 C 1.501034 6.341033 7.842066 8.271900 8.274503 11 H 2.128838 6.785130 8.271993 8.815516 8.635869 12 H 2.133385 6.787506 8.274423 8.635689 8.644330 13 H 2.133377 6.787536 8.274439 8.635703 8.821503 14 O 1.210468 4.251826 5.722398 6.330291 6.086319 15 O 1.349143 4.504168 5.961207 6.199640 6.507534 16 H 1.896262 3.556338 4.997575 5.225194 5.567616 6 7 8 9 10 6 H 0.000000 7 O 3.114028 0.000000 8 O 2.637433 2.241163 0.000000 9 H 3.527200 2.300823 0.975114 0.000000 10 C 8.274456 5.722268 5.961364 4.997753 0.000000 11 H 8.635822 6.330216 6.199867 5.225418 1.086534 12 H 8.821444 6.086118 6.507632 5.567745 1.091600 13 H 8.644298 6.086146 6.507654 5.567768 1.091599 14 O 6.086270 3.957272 3.633656 2.658544 2.415348 15 O 6.507495 3.633443 4.559714 3.738440 2.368030 16 H 5.567583 2.658330 3.738387 3.010345 3.209899 11 12 13 14 15 11 H 0.000000 12 H 1.785865 0.000000 13 H 1.785865 1.759044 0.000000 14 O 2.571876 3.114031 3.114037 0.000000 15 O 3.288649 2.637430 2.637456 2.241164 0.000000 16 H 4.010479 3.527201 3.527233 2.300830 0.975116 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6653745 0.6037080 0.5492695 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 352.8309968059 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.65D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001871 0.000008 0.000000 Rot= 1.000000 -0.000001 -0.000268 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350359550 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086500 -0.000010629 0.006481102 2 6 -0.000086609 0.000011223 -0.006480944 3 6 -0.000002816 -0.000003301 0.000000117 4 1 -0.000000461 -0.000000337 0.000000087 5 1 -0.000000307 -0.000000224 0.000000754 6 1 -0.000000399 -0.000000224 -0.000001528 7 8 -0.000007009 -0.000003926 0.000017707 8 8 -0.000016020 -0.000003118 0.000021662 9 1 0.000006097 -0.000000027 0.000003921 10 6 0.000002800 0.000003158 -0.000000123 11 1 0.000000464 0.000000319 -0.000000098 12 1 0.000000403 0.000000213 0.000001471 13 1 0.000000306 0.000000206 -0.000000699 14 8 0.000007130 0.000003608 -0.000017878 15 8 0.000016027 0.000002757 -0.000021468 16 1 -0.000006107 0.000000303 -0.000004082 ------------------------------------------------------------------- Cartesian Forces: Max 0.006481102 RMS 0.001323072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004652759 RMS 0.000680470 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 39 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2402D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00727 0.00743 0.00744 0.01684 0.01828 Eigenvalues --- 0.02653 0.03045 0.03539 0.03585 0.03965 Eigenvalues --- 0.06318 0.06674 0.07408 0.07447 0.07560 Eigenvalues --- 0.07567 0.11395 0.11822 0.14865 0.16000 Eigenvalues --- 0.16000 0.16169 0.16287 0.16727 0.22385 Eigenvalues --- 0.23610 0.26610 0.30402 0.33027 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41615 0.45085 0.52583 0.61925 0.86240 Eigenvalues --- 0.895921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.31324160D-08 EMin= 7.27202922D-03 Quartic linear search produced a step of 0.00456. Iteration 1 RMS(Cart)= 0.00011764 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.14627 -0.00465 -0.00000 0.00000 0.00000 9.14627 R2 2.83654 -0.00000 0.00000 0.00002 0.00002 2.83656 R3 2.28745 -0.00052 -0.00003 0.00002 -0.00001 2.28744 R4 2.54951 -0.00036 -0.00002 -0.00004 -0.00006 2.54945 R5 2.83654 -0.00000 0.00000 0.00002 0.00002 2.83656 R6 2.28745 -0.00052 -0.00003 0.00002 -0.00001 2.28744 R7 2.54951 -0.00036 -0.00002 -0.00004 -0.00006 2.54945 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R11 5.02352 -0.00089 0.00022 0.00011 0.00033 5.02384 R12 1.84270 -0.00090 -0.00005 0.00004 -0.00001 1.84269 R13 5.02392 -0.00089 0.00022 0.00011 0.00033 5.02425 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R16 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.84270 -0.00090 -0.00005 0.00004 -0.00001 1.84269 A1 2.19220 -0.00054 -0.00003 -0.00005 -0.00008 2.19212 A2 1.95931 -0.00053 -0.00003 -0.00000 -0.00003 1.95928 A3 2.13168 0.00107 0.00006 0.00005 0.00011 2.13179 A4 2.19220 -0.00054 -0.00003 -0.00005 -0.00008 2.19212 A5 1.95931 -0.00053 -0.00003 -0.00000 -0.00003 1.95928 A6 2.13168 0.00107 0.00006 0.00005 0.00011 2.13179 A7 1.91422 0.00000 -0.00000 0.00000 0.00000 1.91422 A8 1.91525 0.00000 0.00000 0.00002 0.00002 1.91527 A9 1.91526 -0.00000 0.00000 -0.00001 -0.00001 1.91525 A10 1.92249 -0.00000 -0.00000 -0.00000 -0.00000 1.92249 A11 1.92249 0.00000 -0.00000 -0.00000 -0.00000 1.92249 A12 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A13 2.26464 -0.00009 0.00000 0.00008 0.00009 2.26473 A14 1.88963 -0.00055 -0.00003 0.00004 0.00001 1.88964 A15 1.91422 0.00000 -0.00000 0.00000 0.00000 1.91422 A16 1.91526 -0.00000 0.00000 -0.00001 -0.00001 1.91525 A17 1.91525 0.00000 0.00000 0.00002 0.00002 1.91527 A18 1.92249 0.00000 -0.00000 -0.00000 -0.00000 1.92249 A19 1.92249 -0.00000 -0.00000 -0.00000 -0.00000 1.92249 A20 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A21 2.26457 -0.00009 0.00000 0.00008 0.00009 2.26465 A22 1.88964 -0.00055 -0.00003 0.00004 0.00001 1.88965 A23 3.13881 -0.00044 -0.00003 -0.00018 -0.00021 3.13860 A24 3.13892 -0.00044 -0.00003 -0.00018 -0.00021 3.13871 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00000 0.00000 3.14161 D1 -0.00003 0.00000 -0.00000 0.00007 0.00007 0.00004 D2 2.11408 0.00000 -0.00000 0.00007 0.00007 2.11415 D3 -2.11413 0.00000 0.00000 0.00006 0.00006 -2.11407 D4 -3.14155 -0.00000 0.00000 -0.00008 -0.00008 3.14156 D5 -1.02744 -0.00000 -0.00000 -0.00008 -0.00008 -1.02752 D6 1.02753 -0.00000 0.00000 -0.00008 -0.00008 1.02745 D7 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D8 -0.00004 0.00000 -0.00000 0.00008 0.00008 0.00004 D9 3.14156 0.00000 -0.00000 0.00008 0.00008 -3.14155 D10 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00003 D11 0.00004 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 D12 2.11414 -0.00000 -0.00000 -0.00007 -0.00007 2.11408 D13 -2.11407 -0.00000 0.00000 -0.00007 -0.00007 -2.11414 D14 3.14156 0.00000 -0.00000 0.00008 0.00008 -3.14155 D15 -1.02752 0.00000 -0.00000 0.00009 0.00009 -1.02744 D16 1.02745 0.00000 0.00000 0.00008 0.00008 1.02753 D17 3.14155 0.00000 -0.00000 0.00008 0.00008 -3.14155 D18 0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00005 D19 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D20 -0.00003 0.00000 -0.00000 0.00007 0.00007 0.00003 D21 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00003 D22 0.00003 -0.00000 0.00000 -0.00008 -0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.657830D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.84 -DE/DX = -0.0047 ! ! R2 R(1,10) 1.501 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2105 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3491 -DE/DX = -0.0004 ! ! R5 R(2,3) 1.501 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2105 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3491 -DE/DX = -0.0004 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.6583 -DE/DX = -0.0009 ! ! R12 R(8,9) 0.9751 -DE/DX = -0.0009 ! ! R13 R(9,14) 2.6585 -DE/DX = -0.0009 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9751 -DE/DX = -0.0009 ! ! A1 A(10,1,14) 125.6036 -DE/DX = -0.0005 ! ! A2 A(10,1,15) 112.2602 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.1362 -DE/DX = 0.0011 ! ! A4 A(3,2,7) 125.6036 -DE/DX = -0.0005 ! ! A5 A(3,2,8) 112.2603 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.1361 -DE/DX = 0.0011 ! ! A7 A(2,3,4) 109.6764 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7357 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7364 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1507 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1506 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3594 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.7544 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.2679 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6764 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7364 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7357 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1506 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1507 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3594 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.75 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.2683 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.8404 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.8466 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.128 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1309 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0023 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8681 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.873 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0021 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0022 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0021 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0017 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0022 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1315 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1274 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.002 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8727 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8684 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0025 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0021 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0021 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0024 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00859472 RMS(Int)= 0.00372605 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00372605 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00372605 Iteration 1 RMS(Cart)= 0.00241148 RMS(Int)= 0.00104648 Iteration 2 RMS(Cart)= 0.00067717 RMS(Int)= 0.00114732 Iteration 3 RMS(Cart)= 0.00019021 RMS(Int)= 0.00120751 Iteration 4 RMS(Cart)= 0.00005344 RMS(Int)= 0.00122645 Iteration 5 RMS(Cart)= 0.00001501 RMS(Int)= 0.00123192 Iteration 6 RMS(Cart)= 0.00000422 RMS(Int)= 0.00123347 Iteration 7 RMS(Cart)= 0.00000118 RMS(Int)= 0.00123390 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00123403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039804 -0.000045 -0.584672 2 6 0 0.039785 0.000036 4.284677 3 6 0 0.069704 0.000010 5.785423 4 1 0 -0.945890 0.000005 6.171590 5 1 0 0.608125 -0.879513 6.143378 6 1 0 0.608124 0.879527 6.143395 7 8 0 -0.956653 0.000015 3.591412 8 8 0 1.276507 -0.000010 3.739952 9 1 0 1.188911 -0.000030 2.762921 10 6 0 -0.069867 0.000011 -2.085415 11 1 0 0.945689 0.000029 -2.471681 12 1 0 -0.608319 -0.879500 -2.443354 13 1 0 -0.608327 0.879541 -2.443300 14 8 0 0.956700 -0.000027 0.108497 15 8 0 -1.276474 -0.000024 -0.039827 16 1 0 -1.188792 -0.000025 0.937198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.870000 0.000000 3 C 6.371036 1.501044 0.000000 4 H 6.816749 2.128848 1.086534 0.000000 5 H 6.816152 2.133398 1.091600 1.785864 0.000000 6 H 6.816182 2.133388 1.091600 1.785864 1.759040 7 O 4.275545 1.213880 2.422208 2.580201 3.120037 8 O 4.520513 1.351372 2.374937 3.294224 2.645131 9 H 3.565967 1.906891 3.223064 4.021990 3.540945 10 C 1.501044 6.371036 7.872075 8.303346 8.303389 11 H 2.128849 6.816820 8.303440 8.847836 8.666417 12 H 2.133389 6.816159 8.303374 8.666300 8.672468 13 H 2.133398 6.816103 8.303323 8.666249 8.849015 14 O 1.213879 4.275654 5.745803 6.354601 6.108584 15 O 1.351373 4.520385 5.978773 6.220208 6.523591 16 H 1.906898 3.565813 5.008901 5.240025 5.577340 6 7 8 9 10 6 H 0.000000 7 O 3.120046 0.000000 8 O 2.645158 2.238094 0.000000 9 H 3.540980 2.299966 0.980949 0.000000 10 C 8.303405 5.745673 5.978931 5.009080 0.000000 11 H 8.666429 6.354526 6.220435 5.240249 1.086534 12 H 8.849077 6.108460 6.523752 5.577526 1.091600 13 H 8.672432 6.108408 6.523711 5.577494 1.091600 14 O 6.108610 3.973867 3.645510 2.664562 2.422208 15 O 6.523615 3.645296 4.561188 3.732763 2.374938 16 H 5.577365 2.664346 3.732710 2.997788 3.223071 11 12 13 14 15 11 H 0.000000 12 H 1.785865 0.000000 13 H 1.785864 1.759040 0.000000 14 O 2.580201 3.120048 3.120034 0.000000 15 O 3.294225 2.645156 2.645135 2.238094 0.000000 16 H 4.021998 3.540983 3.540952 2.299974 0.980952 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6800093 0.5989089 0.5454293 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 352.0567073066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.68D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001046 -0.000026 0.000000 Rot= 1.000000 0.000004 0.000150 0.000004 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349801052 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002038859 0.000011791 0.013985263 2 6 -0.002039185 -0.000012105 -0.013985202 3 6 0.000151278 0.000003527 -0.000718902 4 1 -0.000022209 0.000000362 -0.000099935 5 1 -0.000007281 -0.000014714 -0.000071759 6 1 -0.000007182 0.000015179 -0.000069327 7 8 0.002517985 0.000004160 0.004723075 8 8 -0.000070716 0.000002989 -0.001992852 9 1 -0.000581588 0.000000552 0.005768995 10 6 -0.000151413 -0.000003468 0.000718976 11 1 0.000022225 -0.000000363 0.000099977 12 1 0.000007192 -0.000015177 0.000069328 13 1 0.000007281 0.000014703 0.000071738 14 8 -0.002517476 -0.000004159 -0.004722601 15 8 0.000071018 -0.000003192 0.001993196 16 1 0.000581212 -0.000000086 -0.005769969 ------------------------------------------------------------------- Cartesian Forces: Max 0.013985263 RMS 0.003332614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009526864 RMS 0.001672044 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00721 0.00743 0.00744 0.01670 0.01825 Eigenvalues --- 0.02651 0.03034 0.03536 0.03583 0.03964 Eigenvalues --- 0.06314 0.06658 0.07408 0.07447 0.07560 Eigenvalues --- 0.07566 0.11394 0.11822 0.14865 0.16000 Eigenvalues --- 0.16000 0.16169 0.16287 0.16728 0.22386 Eigenvalues --- 0.23602 0.26604 0.30401 0.33025 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41625 0.45081 0.52555 0.61938 0.86189 Eigenvalues --- 0.895951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.97174601D-04 EMin= 7.21081116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00887805 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00003347 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.20297 -0.00953 0.00000 0.00000 -0.00000 9.20296 R2 2.83656 -0.00096 0.00000 0.00011 0.00011 2.83667 R3 2.29390 -0.00384 0.00000 -0.00690 -0.00689 2.28701 R4 2.55372 -0.00154 0.00000 -0.00372 -0.00371 2.55001 R5 2.83656 -0.00096 0.00000 0.00011 0.00011 2.83667 R6 2.29390 -0.00384 0.00000 -0.00690 -0.00689 2.28701 R7 2.55372 -0.00154 0.00000 -0.00372 -0.00371 2.55001 R8 2.05325 -0.00001 0.00000 0.00000 0.00000 2.05325 R9 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06282 R10 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 R11 5.03488 0.00154 0.00000 0.04731 0.04732 5.08220 R12 1.85373 -0.00416 0.00000 -0.01148 -0.01147 1.84226 R13 5.03529 0.00154 0.00000 0.04733 0.04734 5.08264 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06282 -0.00001 0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06282 R17 1.85373 -0.00416 0.00000 -0.01148 -0.01147 1.84226 A1 2.19859 -0.00073 0.00000 -0.00614 -0.00613 2.19246 A2 1.96575 -0.00104 0.00000 -0.00690 -0.00690 1.95886 A3 2.11884 0.00177 0.00000 0.01304 0.01303 2.13186 A4 2.19859 -0.00073 0.00000 -0.00614 -0.00613 2.19246 A5 1.96576 -0.00104 0.00000 -0.00690 -0.00690 1.95886 A6 2.11884 0.00177 0.00000 0.01304 0.01302 2.13186 A7 1.91422 -0.00012 0.00000 -0.00006 -0.00006 1.91416 A8 1.91527 -0.00006 0.00000 0.00003 0.00003 1.91530 A9 1.91525 -0.00006 0.00000 0.00005 0.00005 1.91531 A10 1.92249 0.00008 0.00000 -0.00002 -0.00002 1.92247 A11 1.92249 0.00008 0.00000 -0.00002 -0.00002 1.92247 A12 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A13 2.26590 -0.00026 0.00000 0.00098 0.00099 2.26688 A14 1.89627 -0.00169 0.00000 -0.00741 -0.00740 1.88887 A15 1.91422 -0.00012 0.00000 -0.00006 -0.00006 1.91416 A16 1.91525 -0.00006 0.00000 0.00005 0.00005 1.91531 A17 1.91527 -0.00006 0.00000 0.00003 0.00003 1.91530 A18 1.92249 0.00008 0.00000 -0.00002 -0.00002 1.92247 A19 1.92249 0.00008 0.00000 -0.00002 -0.00002 1.92247 A20 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A21 2.26582 -0.00026 0.00000 0.00098 0.00098 2.26680 A22 1.89628 -0.00169 0.00000 -0.00741 -0.00740 1.88888 A23 3.14375 0.00017 0.00000 -0.00662 -0.00661 3.13714 A24 3.14386 0.00017 0.00000 -0.00661 -0.00660 3.13726 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14161 -0.00000 0.00000 -0.00000 -0.00000 3.14161 D1 0.00004 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D2 2.11415 -0.00001 0.00000 -0.00008 -0.00008 2.11407 D3 -2.11407 0.00001 0.00000 -0.00002 -0.00002 -2.11409 D4 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D5 -1.02752 -0.00001 0.00000 0.00003 0.00003 -1.02749 D6 1.02745 0.00001 0.00000 0.00010 0.00010 1.02754 D7 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D8 0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D9 -3.14155 -0.00000 0.00000 -0.00006 -0.00006 3.14157 D10 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00001 D11 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00002 D12 2.11408 -0.00001 0.00000 0.00002 0.00002 2.11410 D13 -2.11414 0.00001 0.00000 0.00009 0.00009 -2.11405 D14 -3.14155 -0.00000 0.00000 -0.00006 -0.00006 3.14158 D15 -1.02744 -0.00001 0.00000 -0.00009 -0.00009 -1.02753 D16 1.02753 0.00001 0.00000 -0.00003 -0.00003 1.02750 D17 -3.14155 -0.00000 0.00000 -0.00006 -0.00006 3.14157 D18 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00002 D19 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14158 D20 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00002 D21 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00002 D22 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 Item Value Threshold Converged? Maximum Force 0.003395 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.034424 0.001800 NO RMS Displacement 0.008890 0.001200 NO Predicted change in Energy=-1.995921D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043967 0.000014 -0.584600 2 6 0 0.043952 -0.000024 4.284605 3 6 0 0.070123 0.000009 5.785478 4 1 0 -0.946455 0.000018 6.169050 5 1 0 0.607611 -0.879508 6.144848 6 1 0 0.607612 0.879539 6.144815 7 8 0 -0.951994 -0.000016 3.597035 8 8 0 1.283931 -0.000017 3.752295 9 1 0 1.198815 -0.000023 2.781137 10 6 0 -0.070293 0.000008 -2.085471 11 1 0 0.946244 0.000003 -2.469149 12 1 0 -0.607823 -0.879513 -2.444769 13 1 0 -0.607815 0.879533 -2.444769 14 8 0 0.952051 0.000003 0.102866 15 8 0 -1.283892 -0.000009 -0.052163 16 1 0 -1.198681 -0.000020 0.918988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.869999 0.000000 3 C 6.371100 1.501101 0.000000 4 H 6.813683 2.128858 1.086534 0.000000 5 H 6.817887 2.133472 1.091600 1.785853 0.000000 6 H 6.817856 2.133477 1.091600 1.785852 1.759047 7 O 4.279088 1.210232 2.415368 2.572021 3.114036 8 O 4.535634 1.349408 2.367945 3.288666 2.637275 9 H 3.587854 1.895817 3.209363 4.010004 3.526693 10 C 1.501102 6.371101 7.872202 8.300890 8.304893 11 H 2.128859 6.813760 8.300991 8.843121 8.665399 12 H 2.133478 6.817829 8.304826 8.665225 8.675182 13 H 2.133473 6.817837 8.304826 8.665224 8.851723 14 O 1.210232 4.279204 5.750642 6.356329 6.115368 15 O 1.349408 4.535496 5.992613 6.230357 6.538672 16 H 1.895822 3.587690 5.029174 5.256117 5.598732 6 7 8 9 10 6 H 0.000000 7 O 3.114028 0.000000 8 O 2.637268 2.241310 0.000000 9 H 3.526681 2.300363 0.974880 0.000000 10 C 8.304863 5.750502 5.992782 5.029365 0.000000 11 H 8.665370 6.356249 6.230602 5.256358 1.086535 12 H 8.851695 6.115175 6.538796 5.598887 1.091600 13 H 8.675150 6.115183 6.538801 5.598895 1.091600 14 O 6.115340 3.979272 3.664489 2.689616 2.415369 15 O 6.538649 3.664260 4.589947 3.767150 2.367945 16 H 5.598713 2.689385 3.767094 3.035719 3.209366 11 12 13 14 15 11 H 0.000000 12 H 1.785852 0.000000 13 H 1.785852 1.759047 0.000000 14 O 2.572021 3.114032 3.114032 0.000000 15 O 3.288666 2.637264 2.637279 2.241310 0.000000 16 H 4.010009 3.526681 3.526698 2.300370 0.974882 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6643230 0.5972563 0.5439141 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 352.1330014006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.69D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001887 0.000020 0.000000 Rot= 1.000000 -0.000003 -0.000270 -0.000003 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.350001066 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089094 -0.000005411 0.006252752 2 6 -0.000089209 0.000005761 -0.006252609 3 6 -0.000002653 -0.000001680 0.000000052 4 1 -0.000000454 -0.000000177 0.000000066 5 1 -0.000000325 -0.000000124 0.000000240 6 1 -0.000000368 -0.000000122 -0.000000979 7 8 -0.000006214 -0.000002038 0.000017843 8 8 -0.000015178 -0.000001658 0.000020247 9 1 0.000006483 0.000000070 0.000005188 10 6 0.000002645 0.000001612 -0.000000066 11 1 0.000000458 0.000000166 -0.000000082 12 1 0.000000375 0.000000114 0.000000947 13 1 0.000000324 0.000000108 -0.000000209 14 8 0.000006334 0.000001810 -0.000018043 15 8 0.000015199 0.000001368 -0.000020038 16 1 -0.000006509 0.000000201 -0.000005308 ------------------------------------------------------------------- Cartesian Forces: Max 0.006252752 RMS 0.001276471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004490744 RMS 0.000656654 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 40 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-2.00D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2399D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00723 0.00743 0.00744 0.01685 0.01825 Eigenvalues --- 0.02657 0.03045 0.03533 0.03582 0.03965 Eigenvalues --- 0.06333 0.06690 0.07408 0.07447 0.07560 Eigenvalues --- 0.07566 0.11405 0.11823 0.14865 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22389 Eigenvalues --- 0.23618 0.26614 0.30405 0.33027 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41650 0.45085 0.52602 0.61937 0.86261 Eigenvalues --- 0.896011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.15797255D-08 EMin= 7.22534776D-03 Quartic linear search produced a step of 0.00468. Iteration 1 RMS(Cart)= 0.00012217 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.20296 -0.00449 -0.00000 0.00000 0.00000 9.20297 R2 2.83667 -0.00000 0.00000 0.00002 0.00002 2.83669 R3 2.28701 -0.00050 -0.00003 0.00002 -0.00002 2.28699 R4 2.55001 -0.00035 -0.00002 -0.00004 -0.00006 2.54995 R5 2.83667 -0.00000 0.00000 0.00002 0.00002 2.83669 R6 2.28701 -0.00050 -0.00003 0.00002 -0.00002 2.28699 R7 2.55001 -0.00035 -0.00002 -0.00004 -0.00006 2.54995 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R11 5.08220 -0.00086 0.00022 0.00011 0.00034 5.08254 R12 1.84226 -0.00086 -0.00005 0.00004 -0.00002 1.84224 R13 5.08264 -0.00086 0.00022 0.00012 0.00034 5.08298 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R16 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.84226 -0.00086 -0.00005 0.00004 -0.00002 1.84224 A1 2.19246 -0.00052 -0.00003 -0.00005 -0.00008 2.19239 A2 1.95886 -0.00051 -0.00003 -0.00000 -0.00003 1.95883 A3 2.13186 0.00104 0.00006 0.00005 0.00011 2.13198 A4 2.19246 -0.00052 -0.00003 -0.00005 -0.00008 2.19238 A5 1.95886 -0.00051 -0.00003 -0.00000 -0.00003 1.95883 A6 2.13186 0.00104 0.00006 0.00005 0.00011 2.13197 A7 1.91416 0.00000 -0.00000 0.00000 0.00000 1.91417 A8 1.91530 0.00000 0.00000 0.00001 0.00001 1.91531 A9 1.91531 -0.00000 0.00000 -0.00000 -0.00000 1.91531 A10 1.92247 -0.00000 -0.00000 -0.00000 -0.00000 1.92247 A11 1.92247 0.00000 -0.00000 -0.00000 -0.00000 1.92247 A12 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A13 2.26688 -0.00009 0.00000 0.00010 0.00010 2.26699 A14 1.88887 -0.00053 -0.00003 0.00004 0.00001 1.88888 A15 1.91416 0.00000 -0.00000 0.00000 0.00000 1.91417 A16 1.91531 -0.00000 0.00000 -0.00000 -0.00000 1.91531 A17 1.91530 0.00000 0.00000 0.00001 0.00001 1.91531 A18 1.92247 0.00000 -0.00000 -0.00000 -0.00000 1.92247 A19 1.92247 -0.00000 -0.00000 -0.00000 -0.00000 1.92247 A20 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A21 2.26680 -0.00009 0.00000 0.00010 0.00010 2.26690 A22 1.88888 -0.00053 -0.00003 0.00004 0.00001 1.88889 A23 3.13714 -0.00042 -0.00003 -0.00019 -0.00022 3.13692 A24 3.13726 -0.00042 -0.00003 -0.00019 -0.00022 3.13703 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 -0.00001 0.00000 -0.00000 0.00004 0.00004 0.00002 D2 2.11407 0.00000 -0.00000 0.00004 0.00003 2.11410 D3 -2.11409 0.00000 -0.00000 0.00003 0.00003 -2.11405 D4 -3.14157 -0.00000 0.00000 -0.00004 -0.00004 3.14158 D5 -1.02749 -0.00000 0.00000 -0.00004 -0.00004 -1.02753 D6 1.02754 -0.00000 0.00000 -0.00004 -0.00004 1.02750 D7 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D8 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D9 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14157 D10 0.00001 -0.00000 0.00000 -0.00003 -0.00003 -0.00002 D11 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00001 D12 2.11410 -0.00000 0.00000 -0.00003 -0.00003 2.11407 D13 -2.11405 -0.00000 0.00000 -0.00004 -0.00004 -2.11409 D14 3.14158 0.00000 -0.00000 0.00004 0.00004 -3.14157 D15 -1.02753 0.00000 -0.00000 0.00004 0.00004 -1.02749 D16 1.02750 0.00000 -0.00000 0.00004 0.00004 1.02754 D17 3.14157 0.00000 -0.00000 0.00004 0.00004 -3.14157 D18 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D19 -3.14158 -0.00000 0.00000 -0.00004 -0.00004 3.14157 D20 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D21 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00001 D22 0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000429 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.280911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.87 -DE/DX = -0.0045 ! ! R2 R(1,10) 1.5011 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2102 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3494 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5011 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2102 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3494 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.6894 -DE/DX = -0.0009 ! ! R12 R(8,9) 0.9749 -DE/DX = -0.0009 ! ! R13 R(9,14) 2.6896 -DE/DX = -0.0009 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9749 -DE/DX = -0.0009 ! ! A1 A(10,1,14) 125.6189 -DE/DX = -0.0005 ! ! A2 A(10,1,15) 112.2343 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.1468 -DE/DX = 0.001 ! ! A4 A(3,2,7) 125.6189 -DE/DX = -0.0005 ! ! A5 A(3,2,8) 112.2344 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.1467 -DE/DX = 0.001 ! ! A7 A(2,3,4) 109.6734 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7387 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.739 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1494 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1493 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3596 -DE/DX = 0.0 ! ! A13 A(2,7,16) 129.8829 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.2245 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6734 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.739 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7386 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1493 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1494 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3596 -DE/DX = 0.0 ! ! A21 A(1,14,9) 129.8781 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.2248 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.7447 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.7515 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1271 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1282 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0013 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8709 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8738 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.001 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0012 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0009 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1289 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1264 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8732 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8714 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0014 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.001 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0011 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0014 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00860801 RMS(Int)= 0.00372431 Iteration 2 RMS(Cart)= 0.00001709 RMS(Int)= 0.00372430 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00372430 Iteration 1 RMS(Cart)= 0.00241289 RMS(Int)= 0.00104501 Iteration 2 RMS(Cart)= 0.00067693 RMS(Int)= 0.00114567 Iteration 3 RMS(Cart)= 0.00018997 RMS(Int)= 0.00120568 Iteration 4 RMS(Cart)= 0.00005332 RMS(Int)= 0.00122454 Iteration 5 RMS(Cart)= 0.00001496 RMS(Int)= 0.00122999 Iteration 6 RMS(Cart)= 0.00000420 RMS(Int)= 0.00123152 Iteration 7 RMS(Cart)= 0.00000118 RMS(Int)= 0.00123196 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00123208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041885 -0.000027 -0.599640 2 6 0 0.041871 0.000016 4.299644 3 6 0 0.070810 0.000012 5.800476 4 1 0 -0.945057 0.000012 6.185926 5 1 0 0.608961 -0.879510 6.158843 6 1 0 0.608961 0.879534 6.158841 7 8 0 -0.953739 0.000004 3.605598 8 8 0 1.279429 -0.000015 3.756189 9 1 0 1.192201 -0.000032 2.779369 10 6 0 -0.070981 0.000012 -2.100470 11 1 0 0.944846 0.000024 -2.486025 12 1 0 -0.609168 -0.879502 -2.458800 13 1 0 -0.609171 0.879541 -2.458760 14 8 0 0.953795 -0.000018 0.094302 15 8 0 -1.279388 -0.000022 -0.056057 16 1 0 -1.192067 -0.000028 0.920757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.900000 0.000000 3 C 6.401108 1.501111 0.000000 4 H 6.845409 2.128870 1.086534 0.000000 5 H 6.846473 2.133490 1.091601 1.785851 0.000000 6 H 6.846480 2.133485 1.091600 1.785851 1.759043 7 O 4.302964 1.213647 2.422228 2.580343 3.120038 8 O 4.551826 1.351626 2.374841 3.294231 2.644954 9 H 3.597315 1.906435 3.222515 4.021505 3.540409 10 C 1.501112 6.401109 7.902218 8.332368 8.333795 11 H 2.128870 6.845486 8.332469 8.875498 8.695985 12 H 2.133486 6.846456 8.333760 8.695841 8.703311 13 H 2.133490 6.846419 8.333723 8.695803 8.879257 14 O 1.213645 4.303081 5.774088 6.380715 6.137677 15 O 1.351627 4.551687 6.010159 6.250930 6.554719 16 H 1.906443 3.597149 5.040488 5.270960 5.608453 6 7 8 9 10 6 H 0.000000 7 O 3.120041 0.000000 8 O 2.644971 2.238239 0.000000 9 H 3.540429 2.299503 0.980707 0.000000 10 C 8.333792 5.773948 6.010329 5.040680 0.000000 11 H 8.695980 6.380635 6.251175 5.271202 1.086534 12 H 8.879290 6.137523 6.554875 5.608637 1.091600 13 H 8.703270 6.137488 6.554847 5.608618 1.091601 14 O 6.137684 3.995984 3.676337 2.695631 2.422228 15 O 6.554726 3.676107 4.591379 3.761435 2.374842 16 H 5.608463 2.695398 3.761378 3.023107 3.222522 11 12 13 14 15 11 H 0.000000 12 H 1.785851 0.000000 13 H 1.785851 1.759043 0.000000 14 O 2.580343 3.120044 3.120034 0.000000 15 O 3.294232 2.644968 2.644959 2.238240 0.000000 16 H 4.021513 3.540431 3.540416 2.299512 0.980709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6789577 0.5925340 0.5401275 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 351.3636498242 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.73D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001059 -0.000015 0.000000 Rot= 1.000000 0.000002 0.000152 0.000002 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349455685 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002047131 0.000006091 0.013757487 2 6 -0.002047477 -0.000006165 -0.013757472 3 6 0.000151206 0.000001789 -0.000718722 4 1 -0.000022075 0.000000182 -0.000099797 5 1 -0.000007220 -0.000014818 -0.000071207 6 1 -0.000007160 0.000015057 -0.000069980 7 8 0.002522542 0.000002085 0.004730966 8 8 -0.000064132 0.000001413 -0.001999773 9 1 -0.000585771 0.000000434 0.005771846 10 6 -0.000151335 -0.000001803 0.000718791 11 1 0.000022092 -0.000000191 0.000099833 12 1 0.000007172 -0.000015059 0.000069955 13 1 0.000007221 0.000014800 0.000071212 14 8 -0.002522005 -0.000002169 -0.004730466 15 8 0.000064480 -0.000001691 0.002000165 16 1 0.000585331 0.000000045 -0.005772838 ------------------------------------------------------------------- Cartesian Forces: Max 0.013757487 RMS 0.003294114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009361796 RMS 0.001652423 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00716 0.00743 0.00744 0.01671 0.01822 Eigenvalues --- 0.02655 0.03034 0.03530 0.03581 0.03964 Eigenvalues --- 0.06328 0.06675 0.07408 0.07447 0.07560 Eigenvalues --- 0.07566 0.11404 0.11823 0.14865 0.16000 Eigenvalues --- 0.16000 0.16169 0.16287 0.16728 0.22391 Eigenvalues --- 0.23609 0.26609 0.30404 0.33026 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41660 0.45081 0.52573 0.61950 0.86210 Eigenvalues --- 0.896041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.96598632D-04 EMin= 7.16408359D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00890999 RMS(Int)= 0.00002423 Iteration 2 RMS(Cart)= 0.00003355 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00936 0.00000 0.00000 -0.00000 9.25966 R2 2.83669 -0.00096 0.00000 0.00011 0.00011 2.83680 R3 2.29346 -0.00383 0.00000 -0.00689 -0.00688 2.28658 R4 2.55421 -0.00153 0.00000 -0.00372 -0.00372 2.55049 R5 2.83669 -0.00096 0.00000 0.00011 0.00011 2.83679 R6 2.29346 -0.00383 0.00000 -0.00689 -0.00688 2.28658 R7 2.55420 -0.00153 0.00000 -0.00372 -0.00371 2.55049 R8 2.05325 -0.00001 0.00000 0.00000 0.00000 2.05325 R9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R11 5.09356 0.00157 0.00000 0.04731 0.04732 5.14088 R12 1.85327 -0.00413 0.00000 -0.01144 -0.01143 1.84184 R13 5.09400 0.00157 0.00000 0.04734 0.04735 5.14135 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05325 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06282 R16 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R17 1.85327 -0.00413 0.00000 -0.01144 -0.01143 1.84184 A1 2.19886 -0.00071 0.00000 -0.00615 -0.00614 2.19271 A2 1.96530 -0.00102 0.00000 -0.00688 -0.00687 1.95842 A3 2.11903 0.00173 0.00000 0.01303 0.01302 2.13205 A4 2.19886 -0.00071 0.00000 -0.00615 -0.00614 2.19271 A5 1.96530 -0.00102 0.00000 -0.00688 -0.00687 1.95842 A6 2.11903 0.00173 0.00000 0.01303 0.01302 2.13205 A7 1.91417 -0.00012 0.00000 -0.00005 -0.00005 1.91411 A8 1.91531 -0.00006 0.00000 0.00005 0.00005 1.91536 A9 1.91531 -0.00006 0.00000 0.00004 0.00004 1.91534 A10 1.92247 0.00008 0.00000 -0.00002 -0.00002 1.92245 A11 1.92247 0.00008 0.00000 -0.00002 -0.00002 1.92245 A12 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A13 2.26811 -0.00026 0.00000 0.00102 0.00102 2.26913 A14 1.89552 -0.00167 0.00000 -0.00738 -0.00737 1.88814 A15 1.91417 -0.00012 0.00000 -0.00005 -0.00005 1.91411 A16 1.91531 -0.00006 0.00000 0.00004 0.00004 1.91535 A17 1.91531 -0.00006 0.00000 0.00004 0.00004 1.91536 A18 1.92247 0.00008 0.00000 -0.00002 -0.00002 1.92245 A19 1.92247 0.00008 0.00000 -0.00002 -0.00002 1.92245 A20 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A21 2.26803 -0.00026 0.00000 0.00101 0.00101 2.26904 A22 1.89552 -0.00167 0.00000 -0.00738 -0.00738 1.88815 A23 3.14210 0.00020 0.00000 -0.00667 -0.00666 3.13544 A24 3.14221 0.00020 0.00000 -0.00666 -0.00665 3.13556 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D2 2.11410 -0.00001 0.00000 -0.00001 -0.00001 2.11409 D3 -2.11405 0.00001 0.00000 0.00005 0.00005 -2.11400 D4 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D5 -1.02753 -0.00001 0.00000 -0.00005 -0.00005 -1.02758 D6 1.02750 0.00001 0.00000 0.00001 0.00001 1.02751 D7 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D8 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D9 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14155 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D12 2.11407 -0.00001 0.00000 -0.00005 -0.00005 2.11402 D13 -2.11409 0.00001 0.00000 0.00001 0.00001 -2.11408 D14 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14154 D15 -1.02749 -0.00001 0.00000 -0.00001 -0.00001 -1.02749 D16 1.02754 0.00001 0.00000 0.00006 0.00006 1.02760 D17 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14155 D18 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D19 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D20 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00003 D21 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00003 D22 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.003393 0.000450 NO RMS Force 0.000932 0.000300 NO Maximum Displacement 0.034446 0.001800 NO RMS Displacement 0.008922 0.001200 NO Predicted change in Energy=-1.993050D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046102 -0.000046 -0.599564 2 6 0 0.046092 0.000039 4.299568 3 6 0 0.071208 0.000007 5.800525 4 1 0 -0.945658 -0.000005 6.183331 5 1 0 0.608416 -0.879519 6.160292 6 1 0 0.608405 0.879530 6.160316 7 8 0 -0.949013 0.000017 3.611179 8 8 0 1.286908 -0.000004 3.768569 9 1 0 1.202204 -0.000021 2.797598 10 6 0 -0.071387 0.000009 -2.100519 11 1 0 0.945437 0.000021 -2.483439 12 1 0 -0.608630 -0.879504 -2.460265 13 1 0 -0.608628 0.879545 -2.460213 14 8 0 0.949080 -0.000029 0.088712 15 8 0 -1.286859 -0.000020 -0.068428 16 1 0 -1.202054 -0.000020 0.902535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.899999 0.000000 3 C 6.401164 1.501167 0.000000 4 H 6.842285 2.128881 1.086535 0.000000 5 H 6.848177 2.133572 1.091601 1.785840 0.000000 6 H 6.848212 2.133562 1.091600 1.785840 1.759049 7 O 4.306462 1.210005 2.415385 2.572154 3.114024 8 O 4.567001 1.349661 2.367862 3.288682 2.637089 9 H 3.619251 1.895392 3.208850 4.009552 3.526162 10 C 1.501168 6.401165 7.902330 8.329857 8.335269 11 H 2.128881 6.842368 8.329966 8.870690 8.694899 12 H 2.133563 6.848182 8.335248 8.694760 8.706044 13 H 2.133572 6.848125 8.335199 8.694713 8.881926 14 O 1.210004 4.306587 5.778881 6.382352 6.144399 15 O 1.349661 4.566853 6.024031 6.261063 6.569821 16 H 1.895397 3.619074 5.060780 5.287016 5.629861 6 7 8 9 10 6 H 0.000000 7 O 3.114031 0.000000 8 O 2.637120 2.241453 0.000000 9 H 3.526199 2.299924 0.974659 0.000000 10 C 8.335291 5.778731 6.024214 5.060986 0.000000 11 H 8.694920 6.382266 6.261326 5.287275 1.086535 12 H 8.881992 6.144254 6.570004 5.630074 1.091600 13 H 8.706014 6.144203 6.569960 5.630037 1.091601 14 O 6.144433 4.001317 3.695331 2.720686 2.415385 15 O 6.569847 3.695085 4.620262 3.795990 2.367861 16 H 5.629887 2.720438 3.795929 3.061327 3.208854 11 12 13 14 15 11 H 0.000000 12 H 1.785840 0.000000 13 H 1.785839 1.759049 0.000000 14 O 2.572154 3.114036 3.114020 0.000000 15 O 3.288682 2.637114 2.637094 2.241454 0.000000 16 H 4.009557 3.526198 3.526168 2.299932 0.974660 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6632729 0.5909022 0.5386298 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 351.4439325203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.74D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001902 -0.000004 -0.000000 Rot= 1.000000 0.000001 -0.000272 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349655416 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091281 0.000011939 0.006028239 2 6 -0.000091405 -0.000012395 -0.006028125 3 6 -0.000002521 0.000003691 -0.000000035 4 1 -0.000000440 0.000000373 0.000000048 5 1 -0.000000389 0.000000241 -0.000001612 6 1 -0.000000279 0.000000247 0.000000920 7 8 -0.000005523 0.000004227 0.000017847 8 8 -0.000014365 0.000003208 0.000018890 9 1 0.000006763 0.000000348 0.000006185 10 6 0.000002526 -0.000003520 0.000000009 11 1 0.000000446 -0.000000361 -0.000000073 12 1 0.000000291 -0.000000238 -0.000000870 13 1 0.000000385 -0.000000244 0.000001562 14 8 0.000005634 -0.000004167 -0.000018069 15 8 0.000014406 -0.000003264 -0.000018669 16 1 -0.000006810 -0.000000087 -0.000006248 ------------------------------------------------------------------- Cartesian Forces: Max 0.006028239 RMS 0.001230659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004331378 RMS 0.000633234 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 41 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.00D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.47D-02 DXNew= 5.0454D-01 2.2396D-01 Trust test= 1.00D+00 RLast= 7.47D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00718 0.00743 0.00744 0.01685 0.01823 Eigenvalues --- 0.02662 0.03046 0.03527 0.03580 0.03965 Eigenvalues --- 0.06348 0.06706 0.07409 0.07447 0.07559 Eigenvalues --- 0.07566 0.11416 0.11823 0.14865 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22394 Eigenvalues --- 0.23625 0.26618 0.30407 0.33028 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41682 0.45085 0.52621 0.61949 0.86281 Eigenvalues --- 0.896101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.37772022D-08 EMin= 7.17962026D-03 Quartic linear search produced a step of 0.00475. Iteration 1 RMS(Cart)= 0.00013360 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.25966 -0.00433 -0.00000 0.00000 0.00000 9.25966 R2 2.83680 -0.00000 0.00000 0.00002 0.00002 2.83681 R3 2.28658 -0.00049 -0.00003 0.00002 -0.00002 2.28656 R4 2.55049 -0.00033 -0.00002 -0.00004 -0.00005 2.55043 R5 2.83679 -0.00000 0.00000 0.00002 0.00002 2.83681 R6 2.28658 -0.00049 -0.00003 0.00002 -0.00002 2.28656 R7 2.55049 -0.00033 -0.00002 -0.00004 -0.00006 2.55043 R8 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R11 5.14088 -0.00083 0.00022 0.00012 0.00034 5.14122 R12 1.84184 -0.00083 -0.00005 0.00004 -0.00002 1.84182 R13 5.14135 -0.00083 0.00022 0.00012 0.00035 5.14170 R14 2.05325 0.00000 0.00000 -0.00000 -0.00000 2.05325 R15 2.06282 0.00000 -0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.84184 -0.00083 -0.00005 0.00004 -0.00002 1.84182 A1 2.19271 -0.00050 -0.00003 -0.00005 -0.00008 2.19264 A2 1.95842 -0.00050 -0.00003 -0.00000 -0.00003 1.95839 A3 2.13205 0.00100 0.00006 0.00005 0.00011 2.13216 A4 2.19271 -0.00050 -0.00003 -0.00005 -0.00008 2.19264 A5 1.95842 -0.00050 -0.00003 -0.00000 -0.00003 1.95839 A6 2.13205 0.00100 0.00006 0.00005 0.00011 2.13216 A7 1.91411 0.00000 -0.00000 0.00000 0.00000 1.91411 A8 1.91536 -0.00000 0.00000 -0.00001 -0.00001 1.91535 A9 1.91534 0.00000 0.00000 0.00002 0.00002 1.91536 A10 1.92245 0.00000 -0.00000 -0.00000 -0.00000 1.92245 A11 1.92245 -0.00000 -0.00000 -0.00001 -0.00001 1.92244 A12 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A13 2.26913 -0.00008 0.00000 0.00011 0.00011 2.26924 A14 1.88814 -0.00051 -0.00004 0.00004 0.00000 1.88815 A15 1.91411 0.00000 -0.00000 0.00000 0.00000 1.91411 A16 1.91535 0.00000 0.00000 0.00002 0.00002 1.91536 A17 1.91536 -0.00000 0.00000 -0.00001 -0.00001 1.91535 A18 1.92245 -0.00000 -0.00000 -0.00001 -0.00001 1.92244 A19 1.92245 0.00000 -0.00000 -0.00000 -0.00000 1.92245 A20 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87377 A21 2.26904 -0.00008 0.00000 0.00011 0.00011 2.26916 A22 1.88815 -0.00051 -0.00004 0.00004 0.00001 1.88815 A23 3.13544 -0.00041 -0.00003 -0.00020 -0.00023 3.13521 A24 3.13556 -0.00041 -0.00003 -0.00020 -0.00023 3.13533 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00003 D2 2.11409 -0.00000 -0.00000 -0.00007 -0.00007 2.11402 D3 -2.11400 -0.00000 0.00000 -0.00007 -0.00007 -2.11408 D4 3.14156 0.00000 -0.00000 0.00008 0.00008 -3.14154 D5 -1.02758 0.00000 -0.00000 0.00009 0.00009 -1.02749 D6 1.02751 0.00000 0.00000 0.00009 0.00009 1.02760 D7 3.14155 0.00000 -0.00000 0.00009 0.00009 -3.14155 D8 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D9 -3.14155 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D10 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00004 D11 -0.00003 0.00000 -0.00000 0.00008 0.00008 0.00005 D12 2.11402 0.00000 -0.00000 0.00008 0.00008 2.11409 D13 -2.11408 0.00000 0.00000 0.00007 0.00007 -2.11400 D14 -3.14154 -0.00000 0.00000 -0.00009 -0.00009 3.14155 D15 -1.02749 -0.00000 -0.00000 -0.00009 -0.00009 -1.02759 D16 1.02760 -0.00000 0.00000 -0.00010 -0.00010 1.02750 D17 -3.14155 -0.00000 0.00000 -0.00009 -0.00009 3.14154 D18 -0.00005 0.00000 -0.00000 0.00009 0.00009 0.00005 D19 3.14155 0.00000 -0.00000 0.00009 0.00009 -3.14155 D20 0.00003 -0.00000 0.00000 -0.00008 -0.00008 -0.00004 D21 0.00003 -0.00000 0.00000 -0.00009 -0.00009 -0.00006 D22 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00003 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-4.687320D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.9 -DE/DX = -0.0043 ! ! R2 R(1,10) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,14) 1.21 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3497 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5012 -DE/DX = 0.0 ! ! R6 R(2,7) 1.21 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3497 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.7204 -DE/DX = -0.0008 ! ! R12 R(8,9) 0.9747 -DE/DX = -0.0008 ! ! R13 R(9,14) 2.7207 -DE/DX = -0.0008 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9747 -DE/DX = -0.0008 ! ! A1 A(10,1,14) 125.6332 -DE/DX = -0.0005 ! ! A2 A(10,1,15) 112.2094 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.1574 -DE/DX = 0.001 ! ! A4 A(3,2,7) 125.6332 -DE/DX = -0.0005 ! ! A5 A(3,2,8) 112.2095 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.1573 -DE/DX = 0.001 ! ! A7 A(2,3,4) 109.6705 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7419 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7411 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1481 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1482 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3598 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.0116 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.1826 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6705 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7412 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7418 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1482 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.148 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3598 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.0064 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.1829 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.6473 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.6545 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0011 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0025 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1284 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1235 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.002 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8761 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.872 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0027 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0023 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0023 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0019 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1243 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1277 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0027 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8711 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8769 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0024 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0027 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0025 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0019 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0018 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00862153 RMS(Int)= 0.00372254 Iteration 2 RMS(Cart)= 0.00001737 RMS(Int)= 0.00372253 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00372253 Iteration 1 RMS(Cart)= 0.00241434 RMS(Int)= 0.00104354 Iteration 2 RMS(Cart)= 0.00067670 RMS(Int)= 0.00114400 Iteration 3 RMS(Cart)= 0.00018973 RMS(Int)= 0.00120383 Iteration 4 RMS(Cart)= 0.00005320 RMS(Int)= 0.00122262 Iteration 5 RMS(Cart)= 0.00001492 RMS(Int)= 0.00122804 Iteration 6 RMS(Cart)= 0.00000418 RMS(Int)= 0.00122957 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00123000 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00123012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043995 0.000038 -0.614606 2 6 0 0.043985 -0.000052 4.314609 3 6 0 0.071912 0.000014 5.815526 4 1 0 -0.944235 0.000036 6.200239 5 1 0 0.609783 -0.879498 6.174336 6 1 0 0.609792 0.879548 6.174272 7 8 0 -0.950801 -0.000032 3.619774 8 8 0 1.282369 -0.000029 3.772437 9 1 0 1.195538 -0.000034 2.795813 10 6 0 -0.072091 0.000013 -2.115521 11 1 0 0.944013 0.000004 -2.500348 12 1 0 -0.610010 -0.879512 -2.474231 13 1 0 -0.610003 0.879534 -2.474247 14 8 0 0.950867 0.000015 0.080116 15 8 0 -1.282320 -0.000013 -0.072296 16 1 0 -1.195388 -0.000032 0.904321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.930000 0.000000 3 C 6.431176 1.501177 0.000000 4 H 6.874048 2.128891 1.086535 0.000000 5 H 6.876827 2.133574 1.091600 1.785839 0.000000 6 H 6.876761 2.133585 1.091602 1.785838 1.759046 7 O 4.330389 1.213422 2.422244 2.580473 3.120043 8 O 4.583164 1.351867 2.374746 3.294235 2.644798 9 H 3.628691 1.905995 3.221987 4.021037 3.539913 10 C 1.501178 6.431177 7.932354 8.361369 8.364223 11 H 2.128892 6.874131 8.361478 8.903127 8.725559 12 H 2.133586 6.876737 8.364129 8.725350 8.734164 13 H 2.133575 6.876767 8.364143 8.725361 8.909549 14 O 1.213421 4.330515 5.802369 6.406817 6.166798 15 O 1.351869 4.583014 6.041555 6.281639 6.585891 16 H 1.906003 3.628513 5.072079 5.301869 5.639607 6 7 8 9 10 6 H 0.000000 7 O 3.120027 0.000000 8 O 2.644773 2.238382 0.000000 9 H 3.539880 2.299061 0.980476 0.000000 10 C 8.364162 5.802219 6.041739 5.072286 0.000000 11 H 8.725498 6.406732 6.281903 5.302130 1.086535 12 H 8.909479 6.166565 6.586004 5.639757 1.091601 13 H 8.734116 6.166593 6.586028 5.639783 1.091601 14 O 6.166737 4.018149 3.707172 2.726696 2.422244 15 O 6.585843 3.706924 4.621645 3.790229 2.374747 16 H 5.639567 2.726446 3.790167 3.048651 3.221994 11 12 13 14 15 11 H 0.000000 12 H 1.785838 0.000000 13 H 1.785839 1.759046 0.000000 14 O 2.580473 3.120031 3.120038 0.000000 15 O 3.294236 2.644771 2.644803 2.238382 0.000000 16 H 4.021046 3.539883 3.539920 2.299070 0.980479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6779098 0.5862553 0.5348962 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 350.6794583729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.78D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001074 0.000024 0.000000 Rot= 1.000000 -0.000004 0.000154 -0.000005 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349122918 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002054803 -0.000012915 0.013533895 2 6 -0.002055170 0.000013685 -0.013533910 3 6 0.000151103 -0.000004011 -0.000718536 4 1 -0.000021929 -0.000000415 -0.000099656 5 1 -0.000007090 -0.000015201 -0.000069242 6 1 -0.000007188 0.000014657 -0.000072028 7 8 0.002526808 -0.000004840 0.004738602 8 8 -0.000057536 -0.000003819 -0.002006341 9 1 -0.000590158 0.000000011 0.005774021 10 6 -0.000151234 0.000003744 0.000718607 11 1 0.000021948 0.000000381 0.000099692 12 1 0.000007197 -0.000014676 0.000071916 13 1 0.000007095 0.000015165 0.000069333 14 8 -0.002526238 0.000004459 -0.004738070 15 8 0.000057920 0.000003298 0.002006763 16 1 0.000589670 0.000000478 -0.005775046 ------------------------------------------------------------------- Cartesian Forces: Max 0.013533910 RMS 0.003256454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009199496 RMS 0.001633238 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00712 0.00743 0.00744 0.01671 0.01819 Eigenvalues --- 0.02660 0.03034 0.03522 0.03579 0.03964 Eigenvalues --- 0.06343 0.06691 0.07408 0.07447 0.07559 Eigenvalues --- 0.07566 0.11414 0.11823 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16728 0.22395 Eigenvalues --- 0.23617 0.26613 0.30407 0.33027 0.34603 Eigenvalues --- 0.34632 0.34649 0.34695 0.35178 0.35248 Eigenvalues --- 0.41692 0.45081 0.52592 0.61962 0.86230 Eigenvalues --- 0.896131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95961798D-04 EMin= 7.11849166D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00893973 RMS(Int)= 0.00002426 Iteration 2 RMS(Cart)= 0.00003362 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.31635 -0.00920 0.00000 0.00000 -0.00000 9.31635 R2 2.83681 -0.00096 0.00000 0.00010 0.00010 2.83692 R3 2.29303 -0.00382 0.00000 -0.00688 -0.00687 2.28616 R4 2.55466 -0.00151 0.00000 -0.00372 -0.00372 2.55094 R5 2.83681 -0.00096 0.00000 0.00010 0.00010 2.83692 R6 2.29304 -0.00382 0.00000 -0.00688 -0.00687 2.28616 R7 2.55466 -0.00151 0.00000 -0.00372 -0.00371 2.55094 R8 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R11 5.15224 0.00160 0.00000 0.04730 0.04731 5.19955 R12 1.85283 -0.00410 0.00000 -0.01140 -0.01139 1.84144 R13 5.15271 0.00160 0.00000 0.04734 0.04735 5.20006 R14 2.05325 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R17 1.85284 -0.00410 0.00000 -0.01140 -0.01139 1.84144 A1 2.19910 -0.00069 0.00000 -0.00617 -0.00616 2.19295 A2 1.96486 -0.00100 0.00000 -0.00686 -0.00685 1.95801 A3 2.11922 0.00169 0.00000 0.01302 0.01301 2.13223 A4 2.19910 -0.00069 0.00000 -0.00617 -0.00616 2.19295 A5 1.96486 -0.00100 0.00000 -0.00686 -0.00685 1.95801 A6 2.11922 0.00169 0.00000 0.01302 0.01301 2.13223 A7 1.91411 -0.00012 0.00000 -0.00005 -0.00005 1.91406 A8 1.91535 -0.00006 0.00000 0.00005 0.00005 1.91540 A9 1.91536 -0.00006 0.00000 0.00003 0.00003 1.91539 A10 1.92245 0.00008 0.00000 -0.00002 -0.00002 1.92243 A11 1.92244 0.00008 0.00000 -0.00002 -0.00002 1.92243 A12 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A13 2.27033 -0.00026 0.00000 0.00104 0.00104 2.27137 A14 1.89479 -0.00165 0.00000 -0.00736 -0.00735 1.88744 A15 1.91411 -0.00012 0.00000 -0.00005 -0.00005 1.91406 A16 1.91536 -0.00006 0.00000 0.00003 0.00003 1.91539 A17 1.91535 -0.00006 0.00000 0.00005 0.00005 1.91540 A18 1.92244 0.00008 0.00000 -0.00002 -0.00002 1.92243 A19 1.92245 0.00008 0.00000 -0.00002 -0.00002 1.92242 A20 1.87377 0.00008 0.00000 0.00001 0.00001 1.87378 A21 2.27024 -0.00026 0.00000 0.00104 0.00104 2.27128 A22 1.89480 -0.00165 0.00000 -0.00736 -0.00735 1.88744 A23 3.14042 0.00022 0.00000 -0.00671 -0.00670 3.13371 A24 3.14054 0.00022 0.00000 -0.00670 -0.00669 3.13385 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00003 0.00000 0.00000 0.00006 0.00006 0.00003 D2 2.11402 -0.00001 0.00000 0.00003 0.00003 2.11405 D3 -2.11408 0.00001 0.00000 0.00009 0.00009 -2.11399 D4 -3.14154 -0.00000 0.00000 -0.00007 -0.00007 3.14158 D5 -1.02749 -0.00001 0.00000 -0.00010 -0.00010 -1.02759 D6 1.02760 0.00001 0.00000 -0.00004 -0.00004 1.02756 D7 -3.14155 -0.00000 0.00000 -0.00007 -0.00007 3.14157 D8 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D9 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D10 0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D11 0.00005 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D12 2.11409 -0.00001 0.00000 -0.00009 -0.00009 2.11401 D13 -2.11400 0.00001 0.00000 -0.00003 -0.00003 -2.11403 D14 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14156 D15 -1.02759 -0.00001 0.00000 0.00005 0.00005 -1.02754 D16 1.02750 0.00001 0.00000 0.00011 0.00011 1.02761 D17 3.14154 0.00000 0.00000 0.00007 0.00007 -3.14157 D18 0.00005 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 D19 -3.14155 -0.00000 0.00000 -0.00007 -0.00007 3.14157 D20 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D21 -0.00006 0.00000 0.00000 0.00007 0.00007 0.00002 D22 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00003 Item Value Threshold Converged? Maximum Force 0.003392 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.034464 0.001800 NO RMS Displacement 0.008952 0.001200 NO Predicted change in Energy=-1.989872D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048262 -0.000027 -0.614526 2 6 0 0.048257 0.000019 4.314528 3 6 0 0.072290 0.000008 5.815567 4 1 0 -0.944872 0.000002 6.197590 5 1 0 0.609204 -0.879517 6.175779 6 1 0 0.609196 0.879536 6.175783 7 8 0 -0.946010 0.000006 3.625314 8 8 0 1.289899 -0.000009 3.784849 9 1 0 1.205636 -0.000022 2.814051 10 6 0 -0.072477 0.000009 -2.115563 11 1 0 0.944639 0.000015 -2.497709 12 1 0 -0.609433 -0.879508 -2.475731 13 1 0 -0.609427 0.879544 -2.475695 14 8 0 0.946088 -0.000019 0.074567 15 8 0 -1.289841 -0.000016 -0.084700 16 1 0 -1.205469 -0.000020 0.886091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.929999 0.000000 3 C 6.431223 1.501231 0.000000 4 H 6.870869 2.128903 1.086536 0.000000 5 H 6.878518 2.133659 1.091601 1.785828 0.000000 6 H 6.878531 2.133653 1.091601 1.785828 1.759052 7 O 4.333844 1.209786 2.415397 2.572276 3.114021 8 O 4.598389 1.349902 2.367780 3.288695 2.636935 9 H 3.650671 1.894982 3.208360 4.009117 3.525686 10 C 1.501232 6.431225 7.932451 8.358803 8.365681 11 H 2.128903 6.870959 8.358920 8.898229 8.724419 12 H 2.133654 6.878498 8.365639 8.724251 8.736916 13 H 2.133659 6.878462 8.365605 8.724219 8.912203 14 O 1.209786 4.333979 5.807117 6.408365 6.173475 15 O 1.349902 4.598229 6.055456 6.291754 6.601022 16 H 1.894988 3.650481 5.092387 5.317888 5.661038 6 7 8 9 10 6 H 0.000000 7 O 3.114022 0.000000 8 O 2.636953 2.241593 0.000000 9 H 3.525707 2.299507 0.974449 0.000000 10 C 8.365684 5.806956 6.055653 5.092609 0.000000 11 H 8.724423 6.408273 6.292038 5.318168 1.086536 12 H 8.912238 6.173295 6.601200 5.661250 1.091600 13 H 8.736883 6.173264 6.601172 5.661228 1.091601 14 O 6.173488 4.023412 3.726178 2.751751 2.415397 15 O 6.601030 3.725912 4.650641 3.824939 2.367780 16 H 5.661049 2.751484 3.824874 3.087143 3.208363 11 12 13 14 15 11 H 0.000000 12 H 1.785828 0.000000 13 H 1.785827 1.759052 0.000000 14 O 2.572276 3.114027 3.114016 0.000000 15 O 3.288695 2.636947 2.636939 2.241594 0.000000 16 H 4.009123 3.525706 3.525692 2.299514 0.974450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6622285 0.5846444 0.5334161 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 350.7636512074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.79D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001915 -0.000018 -0.000000 Rot= 1.000000 0.000003 -0.000274 0.000004 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349322340 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093313 0.000006745 0.005808988 2 6 -0.000093445 -0.000006975 -0.005808875 3 6 -0.000002389 0.000002080 -0.000000144 4 1 -0.000000415 0.000000215 0.000000030 5 1 -0.000000340 0.000000140 -0.000001055 6 1 -0.000000278 0.000000146 0.000000431 7 8 -0.000004736 0.000002356 0.000018174 8 8 -0.000013488 0.000001770 0.000017517 9 1 0.000006903 0.000000238 0.000007358 10 6 0.000002395 -0.000001978 0.000000117 11 1 0.000000420 -0.000000209 -0.000000054 12 1 0.000000289 -0.000000142 -0.000000402 13 1 0.000000337 -0.000000147 0.000001027 14 8 0.000004845 -0.000002370 -0.000018421 15 8 0.000013533 -0.000001879 -0.000017311 16 1 -0.000006944 0.000000009 -0.000007379 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808988 RMS 0.001185914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004175539 RMS 0.000610336 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 42 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2390D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00713 0.00743 0.00744 0.01686 0.01820 Eigenvalues --- 0.02666 0.03046 0.03519 0.03579 0.03965 Eigenvalues --- 0.06364 0.06722 0.07409 0.07448 0.07559 Eigenvalues --- 0.07566 0.11426 0.11824 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22398 Eigenvalues --- 0.23632 0.26623 0.30410 0.33029 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41712 0.45085 0.52641 0.61961 0.86301 Eigenvalues --- 0.896181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.17921287D-08 EMin= 7.13493736D-03 Quartic linear search produced a step of 0.00485. Iteration 1 RMS(Cart)= 0.00013462 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.31635 -0.00418 -0.00000 0.00000 0.00000 9.31635 R2 2.83692 -0.00000 0.00000 0.00002 0.00002 2.83694 R3 2.28616 -0.00047 -0.00003 0.00001 -0.00002 2.28614 R4 2.55094 -0.00032 -0.00002 -0.00003 -0.00005 2.55089 R5 2.83692 -0.00000 0.00000 0.00002 0.00002 2.83693 R6 2.28616 -0.00047 -0.00003 0.00001 -0.00002 2.28615 R7 2.55094 -0.00032 -0.00002 -0.00003 -0.00005 2.55089 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R10 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R11 5.19955 -0.00079 0.00023 0.00012 0.00035 5.19990 R12 1.84144 -0.00080 -0.00006 0.00003 -0.00002 1.84142 R13 5.20006 -0.00079 0.00023 0.00012 0.00035 5.20041 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R17 1.84144 -0.00080 -0.00006 0.00003 -0.00002 1.84142 A1 2.19295 -0.00048 -0.00003 -0.00005 -0.00008 2.19287 A2 1.95801 -0.00048 -0.00003 -0.00000 -0.00003 1.95797 A3 2.13223 0.00096 0.00006 0.00005 0.00011 2.13234 A4 2.19295 -0.00048 -0.00003 -0.00005 -0.00008 2.19287 A5 1.95801 -0.00048 -0.00003 -0.00000 -0.00004 1.95797 A6 2.13223 0.00096 0.00006 0.00005 0.00011 2.13234 A7 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91407 A8 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A9 1.91539 0.00000 0.00000 0.00001 0.00001 1.91540 A10 1.92243 0.00000 -0.00000 -0.00000 -0.00000 1.92242 A11 1.92243 -0.00000 -0.00000 -0.00000 -0.00000 1.92242 A12 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87378 A13 2.27137 -0.00007 0.00001 0.00012 0.00012 2.27150 A14 1.88744 -0.00049 -0.00004 0.00004 0.00000 1.88744 A15 1.91406 0.00000 -0.00000 0.00000 0.00000 1.91407 A16 1.91539 0.00000 0.00000 0.00001 0.00001 1.91540 A17 1.91540 -0.00000 0.00000 -0.00000 -0.00000 1.91540 A18 1.92243 -0.00000 -0.00000 -0.00000 -0.00000 1.92242 A19 1.92242 0.00000 -0.00000 -0.00000 -0.00000 1.92242 A20 1.87378 0.00000 0.00000 -0.00001 -0.00001 1.87378 A21 2.27128 -0.00007 0.00001 0.00012 0.00012 2.27140 A22 1.88744 -0.00049 -0.00004 0.00004 0.00000 1.88745 A23 3.13371 -0.00040 -0.00003 -0.00021 -0.00024 3.13347 A24 3.13385 -0.00040 -0.00003 -0.00020 -0.00024 3.13361 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00003 -0.00000 0.00000 -0.00004 -0.00004 -0.00002 D2 2.11405 -0.00000 0.00000 -0.00004 -0.00004 2.11401 D3 -2.11399 -0.00000 0.00000 -0.00004 -0.00004 -2.11403 D4 3.14158 0.00000 -0.00000 0.00005 0.00005 -3.14156 D5 -1.02759 0.00000 -0.00000 0.00005 0.00005 -1.02754 D6 1.02756 0.00000 -0.00000 0.00005 0.00005 1.02761 D7 3.14157 0.00000 -0.00000 0.00005 0.00005 -3.14157 D8 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00003 D9 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14157 D10 -0.00002 0.00000 -0.00000 0.00004 0.00004 0.00002 D11 -0.00002 0.00000 -0.00000 0.00005 0.00005 0.00003 D12 2.11401 0.00000 -0.00000 0.00004 0.00004 2.11405 D13 -2.11403 0.00000 -0.00000 0.00004 0.00004 -2.11399 D14 -3.14156 -0.00000 0.00000 -0.00005 -0.00005 3.14157 D15 -1.02754 -0.00000 0.00000 -0.00005 -0.00005 -1.02760 D16 1.02761 -0.00000 0.00000 -0.00006 -0.00006 1.02755 D17 -3.14157 -0.00000 0.00000 -0.00005 -0.00005 3.14156 D18 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D19 3.14157 0.00000 -0.00000 0.00005 0.00005 -3.14157 D20 0.00002 -0.00000 0.00000 -0.00004 -0.00004 -0.00003 D21 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00004 D22 -0.00003 0.00000 -0.00000 0.00004 0.00004 0.00001 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-4.077309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.93 -DE/DX = -0.0042 ! ! R2 R(1,10) 1.5012 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2098 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3499 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5012 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2098 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3499 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.7515 -DE/DX = -0.0008 ! ! R12 R(8,9) 0.9744 -DE/DX = -0.0008 ! ! R13 R(9,14) 2.7518 -DE/DX = -0.0008 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9744 -DE/DX = -0.0008 ! ! A1 A(10,1,14) 125.6465 -DE/DX = -0.0005 ! ! A2 A(10,1,15) 112.1855 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.168 -DE/DX = 0.001 ! ! A4 A(3,2,7) 125.6465 -DE/DX = -0.0005 ! ! A5 A(3,2,8) 112.1856 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.1679 -DE/DX = 0.001 ! ! A7 A(2,3,4) 109.6677 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7443 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7438 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1469 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1469 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.36 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.1401 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.1422 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6677 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7439 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7443 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.147 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1468 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.36 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.1345 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.1425 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.5485 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.5563 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0011 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1259 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1227 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0009 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8766 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8747 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0016 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0012 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0013 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0012 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1236 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1251 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0017 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8739 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8774 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0012 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0016 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0014 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0011 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0009 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00863526 RMS(Int)= 0.00372077 Iteration 2 RMS(Cart)= 0.00001764 RMS(Int)= 0.00372076 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00372076 Iteration 1 RMS(Cart)= 0.00241582 RMS(Int)= 0.00104206 Iteration 2 RMS(Cart)= 0.00067647 RMS(Int)= 0.00114232 Iteration 3 RMS(Cart)= 0.00018949 RMS(Int)= 0.00120197 Iteration 4 RMS(Cart)= 0.00005308 RMS(Int)= 0.00122069 Iteration 5 RMS(Cart)= 0.00001487 RMS(Int)= 0.00122608 Iteration 6 RMS(Cart)= 0.00000417 RMS(Int)= 0.00122760 Iteration 7 RMS(Cart)= 0.00000117 RMS(Int)= 0.00122803 Iteration 8 RMS(Cart)= 0.00000033 RMS(Int)= 0.00122815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046129 0.000019 -0.629570 2 6 0 0.046124 -0.000033 4.329571 3 6 0 0.073011 0.000014 5.830572 4 1 0 -0.943422 0.000029 6.214530 5 1 0 0.610602 -0.879501 6.189794 6 1 0 0.610608 0.879547 6.189746 7 8 0 -0.947843 -0.000023 3.633942 8 8 0 1.285323 -0.000026 3.788691 9 1 0 1.198916 -0.000035 2.812249 10 6 0 -0.073198 0.000013 -2.130568 11 1 0 0.943189 0.000010 -2.514650 12 1 0 -0.610837 -0.879510 -2.489703 13 1 0 -0.610833 0.879539 -2.489701 14 8 0 0.947920 0.000005 0.065938 15 8 0 -1.285264 -0.000016 -0.088541 16 1 0 -1.198747 -0.000032 0.887894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.960000 0.000000 3 C 6.461241 1.501241 0.000000 4 H 6.902670 2.128913 1.086536 0.000000 5 H 6.907140 2.133666 1.091601 1.785827 0.000000 6 H 6.907094 2.133672 1.091602 1.785826 1.759048 7 O 4.357824 1.213206 2.422256 2.580592 3.120034 8 O 4.614520 1.352097 2.374653 3.294237 2.644621 9 H 3.660090 1.905570 3.221480 4.020588 3.539404 10 C 1.501242 6.461241 7.962482 8.390349 8.394615 11 H 2.128914 6.902760 8.390467 8.930727 8.755085 12 H 2.133673 6.907067 8.394533 8.754877 8.765021 13 H 2.133666 6.907077 8.394531 8.754873 8.939786 14 O 1.213205 4.357959 5.830649 6.432913 6.195880 15 O 1.352098 4.614359 6.072957 6.312334 6.617046 16 H 1.905578 3.659898 5.103669 5.332753 5.670746 6 7 8 9 10 6 H 0.000000 7 O 3.120023 0.000000 8 O 2.644609 2.238521 0.000000 9 H 3.539387 2.298641 0.980258 0.000000 10 C 8.394570 5.830488 6.073155 5.103892 0.000000 11 H 8.755039 6.432821 6.312619 5.333034 1.086536 12 H 8.939745 6.195652 6.617186 5.670924 1.091602 13 H 8.764972 6.195661 6.617194 5.670936 1.091601 14 O 6.195838 4.040368 3.738012 2.757757 2.422255 15 O 6.617012 3.737745 4.651972 3.819127 2.374654 16 H 5.670720 2.757487 3.819062 3.074400 3.221486 11 12 13 14 15 11 H 0.000000 12 H 1.785826 0.000000 13 H 1.785826 1.759048 0.000000 14 O 2.580592 3.120028 3.120029 0.000000 15 O 3.294239 2.644606 2.644626 2.238521 0.000000 16 H 4.020596 3.539389 3.539412 2.298650 0.980260 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6768672 0.5800713 0.5297344 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 350.0039813477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.83D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001088 0.000012 0.000000 Rot= 1.000000 -0.000002 0.000156 -0.000003 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348802464 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002061944 -0.000007285 0.013314923 2 6 -0.002062336 0.000007784 -0.013315005 3 6 0.000150990 -0.000002284 -0.000718389 4 1 -0.000021767 -0.000000236 -0.000099511 5 1 -0.000007042 -0.000015082 -0.000069867 6 1 -0.000007101 0.000014761 -0.000071455 7 8 0.002530810 -0.000002775 0.004746041 8 8 -0.000050884 -0.000002259 -0.002012572 9 1 -0.000594727 0.000000134 0.005775653 10 6 -0.000151112 0.000002093 0.000718452 11 1 0.000021788 0.000000209 0.000099540 12 1 0.000007113 -0.000014774 0.000071370 13 1 0.000007047 0.000015049 0.000069931 14 8 -0.002530221 0.000002497 -0.004745463 15 8 0.000051324 0.000001819 0.002013027 16 1 0.000594173 0.000000350 -0.005776675 ------------------------------------------------------------------- Cartesian Forces: Max 0.013315005 RMS 0.003219716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009040316 RMS 0.001614532 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00707 0.00743 0.00744 0.01672 0.01817 Eigenvalues --- 0.02664 0.03035 0.03515 0.03578 0.03964 Eigenvalues --- 0.06358 0.06707 0.07409 0.07448 0.07559 Eigenvalues --- 0.07566 0.11425 0.11824 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16728 0.22399 Eigenvalues --- 0.23624 0.26618 0.30410 0.33028 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41722 0.45080 0.52612 0.61973 0.86250 Eigenvalues --- 0.896211000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.95294177D-04 EMin= 7.07406651D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00896724 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00003366 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00904 0.00000 0.00000 -0.00000 9.37304 R2 2.83694 -0.00096 0.00000 0.00010 0.00010 2.83704 R3 2.29262 -0.00381 0.00000 -0.00687 -0.00686 2.28577 R4 2.55509 -0.00149 0.00000 -0.00372 -0.00372 2.55138 R5 2.83693 -0.00096 0.00000 0.00010 0.00010 2.83703 R6 2.29263 -0.00381 0.00000 -0.00687 -0.00686 2.28577 R7 2.55509 -0.00149 0.00000 -0.00372 -0.00371 2.55138 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R11 5.21090 0.00163 0.00000 0.04730 0.04731 5.25820 R12 1.85242 -0.00407 0.00000 -0.01137 -0.01135 1.84106 R13 5.21141 0.00163 0.00000 0.04733 0.04734 5.25875 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.85242 -0.00407 0.00000 -0.01137 -0.01136 1.84107 A1 2.19933 -0.00067 0.00000 -0.00618 -0.00617 2.19316 A2 1.96443 -0.00098 0.00000 -0.00684 -0.00683 1.95760 A3 2.11942 0.00165 0.00000 0.01302 0.01300 2.13242 A4 2.19933 -0.00067 0.00000 -0.00618 -0.00617 2.19316 A5 1.96444 -0.00098 0.00000 -0.00684 -0.00683 1.95761 A6 2.11942 0.00165 0.00000 0.01301 0.01300 2.13242 A7 1.91407 -0.00012 0.00000 -0.00005 -0.00005 1.91402 A8 1.91540 -0.00006 0.00000 0.00004 0.00004 1.91543 A9 1.91540 -0.00006 0.00000 0.00004 0.00004 1.91545 A10 1.92242 0.00008 0.00000 -0.00002 -0.00002 1.92241 A11 1.92242 0.00008 0.00000 -0.00002 -0.00002 1.92240 A12 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A13 2.27254 -0.00026 0.00000 0.00107 0.00107 2.27361 A14 1.89408 -0.00163 0.00000 -0.00733 -0.00733 1.88676 A15 1.91407 -0.00012 0.00000 -0.00005 -0.00005 1.91402 A16 1.91540 -0.00006 0.00000 0.00004 0.00004 1.91545 A17 1.91540 -0.00006 0.00000 0.00004 0.00004 1.91543 A18 1.92242 0.00008 0.00000 -0.00002 -0.00002 1.92240 A19 1.92242 0.00008 0.00000 -0.00002 -0.00002 1.92241 A20 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A21 2.27244 -0.00026 0.00000 0.00106 0.00106 2.27350 A22 1.89409 -0.00163 0.00000 -0.00733 -0.00733 1.88677 A23 3.13871 0.00024 0.00000 -0.00675 -0.00674 3.13197 A24 3.13885 0.00024 0.00000 -0.00674 -0.00673 3.13212 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11401 -0.00001 0.00000 -0.00005 -0.00005 2.11396 D3 -2.11403 0.00001 0.00000 0.00001 0.00001 -2.11402 D4 -3.14156 -0.00000 0.00000 0.00002 0.00002 -3.14154 D5 -1.02754 -0.00001 0.00000 -0.00001 -0.00001 -1.02755 D6 1.02761 0.00001 0.00000 0.00005 0.00005 1.02766 D7 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14155 D8 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D9 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D10 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D11 0.00003 -0.00000 0.00000 0.00002 0.00002 0.00005 D12 2.11405 -0.00001 0.00000 -0.00001 -0.00001 2.11404 D13 -2.11399 0.00001 0.00000 0.00005 0.00005 -2.11394 D14 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D15 -1.02760 -0.00001 0.00000 -0.00005 -0.00005 -1.02765 D16 1.02755 0.00001 0.00000 0.00001 0.00001 1.02756 D17 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D18 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D19 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14155 D20 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D21 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D22 0.00001 -0.00000 0.00000 0.00003 0.00003 0.00004 Item Value Threshold Converged? Maximum Force 0.003390 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.034478 0.001800 NO RMS Displacement 0.008979 0.001200 NO Predicted change in Energy=-1.986538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050443 0.000042 -0.629487 2 6 0 0.050443 -0.000053 4.329486 3 6 0 0.073369 0.000010 5.830605 4 1 0 -0.944093 0.000026 6.211830 5 1 0 0.609981 -0.879505 6.191291 6 1 0 0.609982 0.879550 6.191231 7 8 0 -0.942992 -0.000033 3.639442 8 8 0 1.292899 -0.000022 3.801133 9 1 0 1.209101 -0.000023 2.830494 10 6 0 -0.073565 0.000008 -2.130603 11 1 0 0.943848 -0.000007 -2.511961 12 1 0 -0.610231 -0.879520 -2.491177 13 1 0 -0.610216 0.879534 -2.491202 14 8 0 0.943082 0.000018 0.060428 15 8 0 -1.292832 -0.000003 -0.100974 16 1 0 -1.208915 -0.000020 0.869656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.959999 0.000000 3 C 6.461278 1.501294 0.000000 4 H 6.899437 2.128925 1.086537 0.000000 5 H 6.908891 2.133737 1.091601 1.785816 0.000000 6 H 6.908827 2.133748 1.091602 1.785815 1.759055 7 O 4.361238 1.209576 2.415406 2.572388 3.114021 8 O 4.629790 1.350131 2.367702 3.288707 2.636802 9 H 3.682108 1.894589 3.207889 4.008701 3.525251 10 C 1.501295 6.461280 7.962564 8.387730 8.396113 11 H 2.128925 6.899534 8.387857 8.925741 8.753946 12 H 2.133749 6.908792 8.396008 8.753708 8.767792 13 H 2.133738 6.908830 8.396031 8.753730 8.942527 14 O 1.209576 4.361384 5.835353 6.434375 6.202581 15 O 1.350131 4.629618 6.086882 6.322429 6.632256 16 H 1.894594 3.681903 5.123989 5.348734 5.692247 6 7 8 9 10 6 H 0.000000 7 O 3.114004 0.000000 8 O 2.636777 2.241730 0.000000 9 H 3.525216 2.299109 0.974249 0.000000 10 C 8.396056 5.835181 6.087095 5.124229 0.000000 11 H 8.753893 6.434278 6.322736 5.349036 1.086537 12 H 8.942453 6.202316 6.632389 5.692422 1.091602 13 H 8.767755 6.202353 6.632416 5.692450 1.091601 14 O 6.202522 4.045568 3.757027 2.782811 2.415406 15 O 6.632206 3.756741 4.681073 3.853981 2.367701 16 H 5.692204 2.782522 3.853911 3.113148 3.207893 11 12 13 14 15 11 H 0.000000 12 H 1.785816 0.000000 13 H 1.785816 1.759055 0.000000 14 O 2.572388 3.114010 3.114016 0.000000 15 O 3.288707 2.636772 2.636806 2.241731 0.000000 16 H 4.008706 3.525216 3.525256 2.299118 0.974251 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6611896 0.5784812 0.5282719 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 350.0920066323 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.84D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001928 0.000010 -0.000000 Rot= 1.000000 -0.000001 -0.000276 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.349001572 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095159 -0.000013160 0.005594743 2 6 -0.000095298 0.000013832 -0.005594617 3 6 -0.000002238 -0.000004082 -0.000000246 4 1 -0.000000373 -0.000000416 0.000000019 5 1 -0.000000214 -0.000000279 0.000001135 6 1 -0.000000319 -0.000000275 -0.000001679 7 8 -0.000003909 -0.000004823 0.000018684 8 8 -0.000012545 -0.000003791 0.000016248 9 1 0.000006978 -0.000000101 0.000008688 10 6 0.000002238 0.000003913 0.000000226 11 1 0.000000378 0.000000396 -0.000000037 12 1 0.000000326 0.000000261 0.000001616 13 1 0.000000214 0.000000256 -0.000001071 14 8 0.000004021 0.000004501 -0.000018961 15 8 0.000012581 0.000003443 -0.000016072 16 1 -0.000006998 0.000000323 -0.000008674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005594743 RMS 0.001142196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004023079 RMS 0.000587942 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 43 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.99D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2384D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00709 0.00743 0.00744 0.01686 0.01818 Eigenvalues --- 0.02670 0.03046 0.03511 0.03578 0.03965 Eigenvalues --- 0.06379 0.06738 0.07409 0.07448 0.07559 Eigenvalues --- 0.07565 0.11436 0.11825 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22402 Eigenvalues --- 0.23639 0.26627 0.30413 0.33030 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41740 0.45085 0.52661 0.61972 0.86320 Eigenvalues --- 0.896261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.43333255D-08 EMin= 7.09131245D-03 Quartic linear search produced a step of 0.00501. Iteration 1 RMS(Cart)= 0.00014551 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.37304 -0.00402 -0.00000 0.00000 0.00000 9.37304 R2 2.83704 -0.00000 0.00000 0.00002 0.00002 2.83705 R3 2.28577 -0.00045 -0.00003 0.00001 -0.00002 2.28575 R4 2.55138 -0.00030 -0.00002 -0.00003 -0.00005 2.55133 R5 2.83703 -0.00000 0.00000 0.00002 0.00002 2.83705 R6 2.28577 -0.00045 -0.00003 0.00001 -0.00002 2.28575 R7 2.55138 -0.00030 -0.00002 -0.00003 -0.00005 2.55133 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R11 5.25820 -0.00076 0.00024 0.00012 0.00036 5.25856 R12 1.84106 -0.00077 -0.00006 0.00003 -0.00002 1.84104 R13 5.25875 -0.00076 0.00024 0.00012 0.00036 5.25911 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.84107 -0.00077 -0.00006 0.00003 -0.00002 1.84104 A1 2.19316 -0.00047 -0.00003 -0.00004 -0.00007 2.19309 A2 1.95760 -0.00046 -0.00003 -0.00000 -0.00004 1.95757 A3 2.13242 0.00093 0.00007 0.00005 0.00011 2.13253 A4 2.19316 -0.00047 -0.00003 -0.00004 -0.00007 2.19309 A5 1.95761 -0.00046 -0.00003 -0.00000 -0.00004 1.95757 A6 2.13242 0.00093 0.00007 0.00005 0.00011 2.13253 A7 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A8 1.91543 0.00000 0.00000 0.00002 0.00002 1.91545 A9 1.91545 -0.00000 0.00000 -0.00001 -0.00001 1.91544 A10 1.92241 -0.00000 -0.00000 -0.00001 -0.00001 1.92240 A11 1.92240 0.00000 -0.00000 -0.00000 -0.00000 1.92240 A12 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A13 2.27361 -0.00007 0.00001 0.00013 0.00013 2.27374 A14 1.88676 -0.00047 -0.00004 0.00004 0.00000 1.88676 A15 1.91402 0.00000 -0.00000 0.00000 0.00000 1.91402 A16 1.91545 -0.00000 0.00000 -0.00001 -0.00001 1.91544 A17 1.91543 0.00000 0.00000 0.00002 0.00002 1.91545 A18 1.92240 0.00000 -0.00000 -0.00000 -0.00000 1.92240 A19 1.92241 -0.00000 -0.00000 -0.00001 -0.00001 1.92240 A20 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A21 2.27350 -0.00007 0.00001 0.00013 0.00013 2.27363 A22 1.88677 -0.00047 -0.00004 0.00004 0.00000 1.88677 A23 3.13197 -0.00039 -0.00003 -0.00021 -0.00025 3.13173 A24 3.13212 -0.00039 -0.00003 -0.00021 -0.00024 3.13188 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 -0.00003 0.00000 -0.00000 0.00009 0.00009 0.00005 D2 2.11396 0.00000 -0.00000 0.00008 0.00008 2.11404 D3 -2.11402 0.00000 0.00000 0.00008 0.00008 -2.11394 D4 -3.14154 -0.00000 0.00000 -0.00010 -0.00010 3.14155 D5 -1.02755 -0.00000 -0.00000 -0.00010 -0.00010 -1.02765 D6 1.02766 -0.00000 0.00000 -0.00010 -0.00010 1.02756 D7 -3.14155 -0.00000 0.00000 -0.00010 -0.00010 3.14154 D8 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00005 D9 3.14155 0.00000 -0.00000 0.00010 0.00010 -3.14154 D10 0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00004 D11 0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00004 D12 2.11404 -0.00000 -0.00000 -0.00008 -0.00008 2.11396 D13 -2.11394 -0.00000 0.00000 -0.00009 -0.00009 -2.11403 D14 3.14155 0.00000 -0.00000 0.00010 0.00010 -3.14154 D15 -1.02765 0.00000 -0.00000 0.00011 0.00010 -1.02754 D16 1.02756 0.00000 0.00000 0.00010 0.00010 1.02766 D17 3.14154 0.00000 -0.00000 0.00010 0.00010 -3.14155 D18 0.00004 -0.00000 0.00000 -0.00010 -0.00010 -0.00006 D19 -3.14155 -0.00000 0.00000 -0.00010 -0.00010 3.14154 D20 -0.00004 0.00000 -0.00000 0.00008 0.00008 0.00004 D21 -0.00005 0.00000 -0.00000 0.00008 0.00008 0.00003 D22 0.00004 -0.00000 0.00000 -0.00010 -0.00010 -0.00006 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000488 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-5.843429D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.96 -DE/DX = -0.004 ! ! R2 R(1,10) 1.5013 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2096 -DE/DX = -0.0005 ! ! R4 R(1,15) 1.3501 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5013 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2096 -DE/DX = -0.0005 ! ! R7 R(2,8) 1.3501 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.7825 -DE/DX = -0.0008 ! ! R12 R(8,9) 0.9742 -DE/DX = -0.0008 ! ! R13 R(9,14) 2.7828 -DE/DX = -0.0008 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9743 -DE/DX = -0.0008 ! ! A1 A(10,1,14) 125.659 -DE/DX = -0.0005 ! ! A2 A(10,1,15) 112.1625 -DE/DX = -0.0005 ! ! A3 A(14,1,15) 122.1785 -DE/DX = 0.0009 ! ! A4 A(3,2,7) 125.659 -DE/DX = -0.0005 ! ! A5 A(3,2,8) 112.1626 -DE/DX = -0.0005 ! ! A6 A(7,2,8) 122.1784 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 109.6651 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7462 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7469 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1458 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1456 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3601 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.2681 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.1033 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6651 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.747 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7462 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1457 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1457 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3601 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.262 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.1037 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.4488 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.4572 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9991 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.001 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0019 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.121 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1245 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.003 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8741 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8804 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0026 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0028 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0026 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0021 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0028 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1255 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.12 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0024 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8797 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8747 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0032 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0025 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0027 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0024 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0027 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00864918 RMS(Int)= 0.00371898 Iteration 2 RMS(Cart)= 0.00001791 RMS(Int)= 0.00371897 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00371897 Iteration 1 RMS(Cart)= 0.00241733 RMS(Int)= 0.00104057 Iteration 2 RMS(Cart)= 0.00067624 RMS(Int)= 0.00114063 Iteration 3 RMS(Cart)= 0.00018924 RMS(Int)= 0.00120011 Iteration 4 RMS(Cart)= 0.00005296 RMS(Int)= 0.00121875 Iteration 5 RMS(Cart)= 0.00001482 RMS(Int)= 0.00122411 Iteration 6 RMS(Cart)= 0.00000415 RMS(Int)= 0.00122562 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00122605 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00122617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048285 -0.000056 -0.644533 2 6 0 0.048285 0.000045 4.344532 3 6 0 0.074107 0.000012 5.845614 4 1 0 -0.942617 0.000002 6.228804 5 1 0 0.611418 -0.879516 6.205229 6 1 0 0.611410 0.879535 6.205251 7 8 0 -0.944869 0.000018 3.648104 8 8 0 1.288287 -0.000012 3.804950 9 1 0 1.202327 -0.000035 2.828677 10 6 0 -0.074303 0.000013 -2.145612 11 1 0 0.942371 0.000033 -2.528934 12 1 0 -0.611654 -0.879499 -2.505202 13 1 0 -0.611659 0.879552 -2.505135 14 8 0 0.944958 -0.000035 0.051765 15 8 0 -1.288218 -0.000028 -0.104790 16 1 0 -1.202140 -0.000029 0.871475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.990000 0.000000 3 C 6.491301 1.501304 0.000000 4 H 6.931276 2.128935 1.086537 0.000000 5 H 6.937427 2.133762 1.091602 1.785814 0.000000 6 H 6.937465 2.133749 1.091601 1.785815 1.759051 7 O 4.385270 1.212999 2.422264 2.580701 3.120015 8 O 4.645893 1.352314 2.374561 3.294237 2.644432 9 H 3.691506 1.905159 3.220992 4.020155 3.538893 10 C 1.501304 6.491302 7.992604 8.419312 8.424982 11 H 2.128936 6.931373 8.419438 8.958301 8.784574 12 H 2.133751 6.937432 8.424958 8.784413 8.795880 13 H 2.133762 6.937362 8.424896 8.784351 8.969987 14 O 1.212997 4.385416 5.858930 6.459005 6.224938 15 O 1.352316 4.645719 6.104362 6.343015 6.648191 16 H 1.905167 3.691299 5.135257 5.363611 5.701879 6 7 8 9 10 6 H 0.000000 7 O 3.120025 0.000000 8 O 2.644467 2.238657 0.000000 9 H 3.538937 2.298241 0.980050 0.000000 10 C 8.425003 5.858757 6.104575 5.135498 0.000000 11 H 8.784592 6.458907 6.343323 5.363915 1.086537 12 H 8.970065 6.224769 6.648405 5.702127 1.091601 13 H 8.795835 6.224705 6.648353 5.702085 1.091603 14 O 6.224973 4.062647 3.768855 2.788813 2.422263 15 O 6.648220 3.768567 4.682354 3.848122 2.374562 16 H 5.701909 2.788522 3.848052 3.100339 3.220998 11 12 13 14 15 11 H 0.000000 12 H 1.785815 0.000000 13 H 1.785814 1.759051 0.000000 14 O 2.580701 3.120028 3.120011 0.000000 15 O 3.294239 2.644463 2.644438 2.238657 0.000000 16 H 4.020163 3.538938 3.538902 2.298251 0.980052 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6758290 0.5739802 0.5246411 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.3370561179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.88D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001103 -0.000033 -0.000000 Rot= 1.000000 0.000004 0.000158 0.000005 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348494068 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002068559 0.000014475 0.013100356 2 6 -0.002068976 -0.000014975 -0.013100536 3 6 0.000150869 0.000004371 -0.000718242 4 1 -0.000021594 0.000000450 -0.000099355 5 1 -0.000007050 -0.000014628 -0.000072193 6 1 -0.000006936 0.000015202 -0.000069178 7 8 0.002534589 0.000005175 0.004753290 8 8 -0.000044241 0.000003741 -0.002018415 9 1 -0.000599375 0.000000611 0.005776761 10 6 -0.000150972 -0.000004269 0.000718291 11 1 0.000021618 -0.000000447 0.000099372 12 1 0.000006954 -0.000015195 0.000069194 13 1 0.000007055 0.000014611 0.000072158 14 8 -0.002533989 -0.000005088 -0.004752656 15 8 0.000044750 -0.000003884 0.002018914 16 1 0.000598740 -0.000000150 -0.005777761 ------------------------------------------------------------------- Cartesian Forces: Max 0.013100536 RMS 0.003183861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008884101 RMS 0.001596284 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00703 0.00743 0.00744 0.01672 0.01814 Eigenvalues --- 0.02668 0.03035 0.03507 0.03577 0.03963 Eigenvalues --- 0.06374 0.06723 0.07409 0.07448 0.07559 Eigenvalues --- 0.07565 0.11435 0.11825 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16728 0.22403 Eigenvalues --- 0.23631 0.26622 0.30412 0.33028 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41751 0.45080 0.52632 0.61985 0.86269 Eigenvalues --- 0.896291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.94635238D-04 EMin= 7.03077420D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00899436 RMS(Int)= 0.00002430 Iteration 2 RMS(Cart)= 0.00003371 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.42973 -0.00888 0.00000 0.00000 -0.00000 9.42973 R2 2.83705 -0.00096 0.00000 0.00010 0.00010 2.83715 R3 2.29223 -0.00380 0.00000 -0.00685 -0.00685 2.28538 R4 2.55551 -0.00148 0.00000 -0.00372 -0.00371 2.55179 R5 2.83705 -0.00096 0.00000 0.00010 0.00010 2.83715 R6 2.29224 -0.00380 0.00000 -0.00686 -0.00685 2.28539 R7 2.55550 -0.00147 0.00000 -0.00372 -0.00371 2.55179 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R11 5.26954 0.00167 0.00000 0.04729 0.04731 5.31685 R12 1.85203 -0.00404 0.00000 -0.01133 -0.01132 1.84071 R13 5.27009 0.00167 0.00000 0.04733 0.04734 5.31744 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R17 1.85203 -0.00404 0.00000 -0.01133 -0.01132 1.84071 A1 2.19955 -0.00065 0.00000 -0.00619 -0.00618 2.19337 A2 1.96403 -0.00096 0.00000 -0.00682 -0.00681 1.95722 A3 2.11961 0.00161 0.00000 0.01301 0.01299 2.13260 A4 2.19955 -0.00065 0.00000 -0.00619 -0.00618 2.19337 A5 1.96403 -0.00096 0.00000 -0.00682 -0.00681 1.95722 A6 2.11961 0.00161 0.00000 0.01300 0.01299 2.13260 A7 1.91402 -0.00012 0.00000 -0.00005 -0.00005 1.91397 A8 1.91545 -0.00006 0.00000 0.00002 0.00002 1.91548 A9 1.91544 -0.00006 0.00000 0.00005 0.00005 1.91549 A10 1.92240 0.00008 0.00000 -0.00001 -0.00001 1.92239 A11 1.92240 0.00008 0.00000 -0.00002 -0.00002 1.92238 A12 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A13 2.27474 -0.00026 0.00000 0.00109 0.00109 2.27583 A14 1.89341 -0.00161 0.00000 -0.00731 -0.00730 1.88611 A15 1.91402 -0.00012 0.00000 -0.00005 -0.00005 1.91397 A16 1.91544 -0.00006 0.00000 0.00005 0.00005 1.91549 A17 1.91545 -0.00006 0.00000 0.00002 0.00002 1.91548 A18 1.92240 0.00008 0.00000 -0.00002 -0.00002 1.92238 A19 1.92240 0.00008 0.00000 -0.00001 -0.00001 1.92239 A20 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A21 2.27463 -0.00026 0.00000 0.00108 0.00108 2.27571 A22 1.89342 -0.00161 0.00000 -0.00731 -0.00730 1.88611 A23 3.13700 0.00026 0.00000 -0.00678 -0.00678 3.13022 A24 3.13714 0.00026 0.00000 -0.00677 -0.00677 3.13038 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 0.00005 -0.00000 0.00000 -0.00007 -0.00007 -0.00002 D2 2.11404 -0.00001 0.00000 -0.00009 -0.00009 2.11395 D3 -2.11394 0.00001 0.00000 -0.00004 -0.00004 -2.11398 D4 3.14155 0.00000 0.00000 0.00008 0.00008 -3.14156 D5 -1.02765 -0.00001 0.00000 0.00005 0.00005 -1.02759 D6 1.02755 0.00001 0.00000 0.00011 0.00011 1.02766 D7 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14157 D8 0.00005 -0.00000 0.00000 -0.00008 -0.00008 -0.00003 D9 -3.14154 -0.00000 0.00000 -0.00008 -0.00008 3.14157 D10 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D11 -0.00004 0.00000 0.00000 0.00007 0.00007 0.00003 D12 2.11396 -0.00001 0.00000 0.00004 0.00004 2.11400 D13 -2.11403 0.00001 0.00000 0.00010 0.00010 -2.11393 D14 -3.14154 -0.00000 0.00000 -0.00008 -0.00008 3.14157 D15 -1.02754 -0.00001 0.00000 -0.00011 -0.00011 -1.02765 D16 1.02766 0.00001 0.00000 -0.00006 -0.00006 1.02760 D17 -3.14155 -0.00000 0.00000 -0.00008 -0.00008 3.14156 D18 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00003 D19 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D20 0.00004 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 D21 0.00004 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 D22 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 Item Value Threshold Converged? Maximum Force 0.003387 0.000450 NO RMS Force 0.000936 0.000300 NO Maximum Displacement 0.034493 0.001800 NO RMS Displacement 0.009006 0.001200 NO Predicted change in Energy=-1.983250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052644 0.000024 -0.644445 2 6 0 0.052650 -0.000033 4.344443 3 6 0 0.074445 0.000009 5.845640 4 1 0 -0.943322 0.000018 6.226053 5 1 0 0.610756 -0.879510 6.206764 6 1 0 0.610753 0.879547 6.206724 7 8 0 -0.939960 -0.000022 3.653565 8 8 0 1.295909 -0.000017 3.817421 9 1 0 1.212599 -0.000020 2.846930 10 6 0 -0.074650 0.000007 -2.145639 11 1 0 0.943064 -0.000003 -2.526196 12 1 0 -0.611017 -0.879519 -2.506664 13 1 0 -0.611003 0.879537 -2.506673 14 8 0 0.940062 0.000007 0.046293 15 8 0 -1.295830 -0.000005 -0.117251 16 1 0 -1.212392 -0.000018 0.853231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 4.989999 0.000000 3 C 6.491329 1.501355 0.000000 4 H 6.927991 2.128947 1.086538 0.000000 5 H 6.939218 2.133823 1.091601 1.785805 0.000000 6 H 6.939177 2.133830 1.091602 1.785804 1.759057 7 O 4.388647 1.209374 2.415411 2.572490 3.114008 8 O 4.661206 1.350350 2.367624 3.288717 2.636646 9 H 3.713561 1.894209 3.207437 4.008300 3.524798 10 C 1.501356 6.491331 7.992670 8.416640 8.426504 11 H 2.128948 6.928096 8.416776 8.953229 8.783425 12 H 2.133831 6.939137 8.426411 8.783186 8.798668 13 H 2.133824 6.939155 8.426419 8.783194 8.972788 14 O 1.209374 4.388803 5.863592 6.460385 6.231645 15 O 1.350350 4.661020 6.118310 6.353091 6.663465 16 H 1.894215 3.713340 5.155589 5.379556 5.723434 6 7 8 9 10 6 H 0.000000 7 O 3.113996 0.000000 8 O 2.636634 2.241865 0.000000 9 H 3.524779 2.298732 0.974060 0.000000 10 C 8.426467 5.863406 6.118539 5.155847 0.000000 11 H 8.783389 6.460280 6.353422 5.379882 1.086538 12 H 8.972746 6.231384 6.663628 5.723641 1.091602 13 H 8.798635 6.231402 6.663640 5.723654 1.091601 14 O 6.231608 4.067788 3.787880 2.813866 2.415411 15 O 6.663432 3.787571 4.711555 3.883115 2.367623 16 H 5.723407 2.813555 3.883040 3.139334 3.207441 11 12 13 14 15 11 H 0.000000 12 H 1.785804 0.000000 13 H 1.785804 1.759057 0.000000 14 O 2.572491 3.114001 3.114003 0.000000 15 O 3.288717 2.636629 2.636650 2.241866 0.000000 16 H 4.008305 3.524779 3.524803 2.298741 0.974061 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6601536 0.5724107 0.5231960 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 349.4288183950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.89D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001939 0.000027 -0.000000 Rot= 1.000000 -0.000004 -0.000278 -0.000004 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348692867 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096694 -0.000008134 0.005384713 2 6 -0.000096840 0.000008567 -0.005384612 3 6 -0.000002078 -0.000002519 -0.000000355 4 1 -0.000000328 -0.000000263 0.000000014 5 1 -0.000000190 -0.000000184 0.000000663 6 1 -0.000000250 -0.000000179 -0.000001146 7 8 -0.000003083 -0.000002993 0.000019157 8 8 -0.000011665 -0.000002374 0.000015108 9 1 0.000007086 -0.000000020 0.000009961 10 6 0.000002087 0.000002418 0.000000330 11 1 0.000000333 0.000000250 -0.000000037 12 1 0.000000258 0.000000169 0.000001106 13 1 0.000000190 0.000000165 -0.000000621 14 8 0.000003187 0.000002770 -0.000019457 15 8 0.000011708 0.000002116 -0.000014938 16 1 -0.000007109 0.000000210 -0.000009885 ------------------------------------------------------------------- Cartesian Forces: Max 0.005384713 RMS 0.001099336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003873560 RMS 0.000565984 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 44 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-04 DEPred=-1.98D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2379D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00705 0.00743 0.00744 0.01686 0.01815 Eigenvalues --- 0.02674 0.03046 0.03503 0.03577 0.03965 Eigenvalues --- 0.06395 0.06754 0.07409 0.07448 0.07558 Eigenvalues --- 0.07565 0.11446 0.11825 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22405 Eigenvalues --- 0.23646 0.26632 0.30416 0.33031 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41766 0.45084 0.52681 0.61983 0.86339 Eigenvalues --- 0.896341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23579619D-08 EMin= 7.04878186D-03 Quartic linear search produced a step of 0.00516. Iteration 1 RMS(Cart)= 0.00014799 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.42973 -0.00387 -0.00000 0.00000 0.00000 9.42973 R2 2.83715 -0.00000 0.00000 0.00002 0.00002 2.83717 R3 2.28538 -0.00044 -0.00004 0.00001 -0.00002 2.28536 R4 2.55179 -0.00029 -0.00002 -0.00003 -0.00005 2.55174 R5 2.83715 -0.00000 0.00000 0.00002 0.00002 2.83717 R6 2.28539 -0.00044 -0.00004 0.00001 -0.00002 2.28536 R7 2.55179 -0.00029 -0.00002 -0.00003 -0.00005 2.55174 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R11 5.31685 -0.00073 0.00024 0.00012 0.00037 5.31721 R12 1.84071 -0.00074 -0.00006 0.00003 -0.00003 1.84068 R13 5.31744 -0.00073 0.00024 0.00013 0.00037 5.31781 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 -0.00000 0.00000 0.00000 0.00000 2.06283 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.84071 -0.00074 -0.00006 0.00003 -0.00003 1.84068 A1 2.19337 -0.00045 -0.00003 -0.00004 -0.00007 2.19329 A2 1.95722 -0.00044 -0.00004 -0.00000 -0.00004 1.95718 A3 2.13260 0.00089 0.00007 0.00004 0.00011 2.13271 A4 2.19337 -0.00045 -0.00003 -0.00004 -0.00007 2.19329 A5 1.95722 -0.00044 -0.00004 -0.00000 -0.00004 1.95718 A6 2.13260 0.00089 0.00007 0.00005 0.00011 2.13271 A7 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91398 A8 1.91548 0.00000 0.00000 0.00001 0.00001 1.91549 A9 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91548 A10 1.92239 -0.00000 -0.00000 -0.00001 -0.00001 1.92238 A11 1.92238 0.00000 -0.00000 -0.00000 -0.00000 1.92238 A12 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A13 2.27583 -0.00006 0.00001 0.00014 0.00014 2.27597 A14 1.88611 -0.00046 -0.00004 0.00004 -0.00000 1.88610 A15 1.91397 0.00000 -0.00000 0.00000 0.00000 1.91398 A16 1.91549 -0.00000 0.00000 -0.00000 -0.00000 1.91548 A17 1.91548 0.00000 0.00000 0.00001 0.00001 1.91549 A18 1.92238 0.00000 -0.00000 -0.00000 -0.00000 1.92238 A19 1.92239 -0.00000 -0.00000 -0.00000 -0.00001 1.92238 A20 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A21 2.27571 -0.00006 0.00001 0.00014 0.00014 2.27586 A22 1.88611 -0.00046 -0.00004 0.00004 -0.00000 1.88611 A23 3.13022 -0.00037 -0.00003 -0.00022 -0.00025 3.12997 A24 3.13038 -0.00037 -0.00003 -0.00022 -0.00025 3.13013 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 -0.00002 0.00000 -0.00000 0.00005 0.00005 0.00003 D2 2.11395 0.00000 -0.00000 0.00005 0.00005 2.11400 D3 -2.11398 0.00000 -0.00000 0.00005 0.00005 -2.11393 D4 -3.14156 -0.00000 0.00000 -0.00006 -0.00006 3.14157 D5 -1.02759 -0.00000 0.00000 -0.00006 -0.00006 -1.02765 D6 1.02766 -0.00000 0.00000 -0.00006 -0.00006 1.02760 D7 -3.14157 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D8 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00003 D9 3.14157 0.00000 -0.00000 0.00006 0.00006 -3.14156 D10 0.00002 -0.00000 0.00000 -0.00005 -0.00005 -0.00002 D11 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00002 D12 2.11400 -0.00000 0.00000 -0.00005 -0.00005 2.11395 D13 -2.11393 -0.00000 0.00000 -0.00005 -0.00005 -2.11399 D14 3.14157 0.00000 -0.00000 0.00006 0.00006 -3.14156 D15 -1.02765 0.00000 -0.00000 0.00007 0.00006 -1.02759 D16 1.02760 0.00000 -0.00000 0.00006 0.00006 1.02767 D17 3.14156 0.00000 -0.00000 0.00006 0.00006 -3.14157 D18 0.00003 -0.00000 0.00000 -0.00006 -0.00006 -0.00004 D19 -3.14156 -0.00000 0.00000 -0.00006 -0.00006 3.14156 D20 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D21 -0.00003 0.00000 -0.00000 0.00005 0.00005 0.00002 D22 0.00002 -0.00000 0.00000 -0.00006 -0.00006 -0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000510 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-5.347250D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 4.99 -DE/DX = -0.0039 ! ! R2 R(1,10) 1.5014 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2094 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3504 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5014 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2094 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3504 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.8136 -DE/DX = -0.0007 ! ! R12 R(8,9) 0.9741 -DE/DX = -0.0007 ! ! R13 R(9,14) 2.8139 -DE/DX = -0.0007 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9741 -DE/DX = -0.0007 ! ! A1 A(10,1,14) 125.6706 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.1403 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.1891 -DE/DX = 0.0009 ! ! A4 A(3,2,7) 125.6706 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.1405 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.189 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 109.6625 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7487 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7492 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1446 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1445 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3603 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.3953 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.0659 -DE/DX = -0.0005 ! ! A15 A(1,10,11) 109.6625 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7493 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7487 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1445 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1446 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3603 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.3888 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.0663 -DE/DX = -0.0005 ! ! A23 L(8,9,14,7,-1) 179.3483 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.3574 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9992 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0009 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0011 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1203 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1222 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0019 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8767 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8808 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0014 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0019 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0016 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0013 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0019 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1231 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1194 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0013 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8801 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8774 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.002 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0015 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0016 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0015 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0017 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00866329 RMS(Int)= 0.00371718 Iteration 2 RMS(Cart)= 0.00001818 RMS(Int)= 0.00371718 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00371718 Iteration 1 RMS(Cart)= 0.00241888 RMS(Int)= 0.00103907 Iteration 2 RMS(Cart)= 0.00067603 RMS(Int)= 0.00113893 Iteration 3 RMS(Cart)= 0.00018900 RMS(Int)= 0.00119824 Iteration 4 RMS(Cart)= 0.00005285 RMS(Int)= 0.00121680 Iteration 5 RMS(Cart)= 0.00001478 RMS(Int)= 0.00122214 Iteration 6 RMS(Cart)= 0.00000413 RMS(Int)= 0.00122364 Iteration 7 RMS(Cart)= 0.00000116 RMS(Int)= 0.00122406 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00122418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050461 -0.000038 -0.659494 2 6 0 0.050466 0.000026 4.359491 3 6 0 0.075200 0.000012 5.860652 4 1 0 -0.941820 0.000008 6.243059 5 1 0 0.612217 -0.879514 6.220709 6 1 0 0.612213 0.879539 6.220715 7 8 0 -0.941880 0.000009 3.662259 8 8 0 1.291261 -0.000015 3.821214 9 1 0 1.205773 -0.000034 2.845098 10 6 0 -0.075405 0.000013 -2.160652 11 1 0 0.941561 0.000027 -2.543202 12 1 0 -0.612470 -0.879503 -2.520662 13 1 0 -0.612472 0.879550 -2.520611 14 8 0 0.941982 -0.000026 0.037597 15 8 0 -1.291181 -0.000025 -0.121043 16 1 0 -1.205565 -0.000030 0.855064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.020000 0.000000 3 C 6.521357 1.501365 0.000000 4 H 6.959868 2.128957 1.086538 0.000000 5 H 6.967770 2.133844 1.091603 1.785803 0.000000 6 H 6.967788 2.133836 1.091602 1.785803 1.759053 7 O 4.412729 1.212799 2.422267 2.580799 3.120007 8 O 4.677281 1.352521 2.374471 3.294235 2.644277 9 H 3.722941 1.904762 3.220522 4.019738 3.538438 10 C 1.501365 6.521358 8.022718 8.448256 8.455390 11 H 2.128958 6.959973 8.448393 8.985850 8.814091 12 H 2.133837 6.967752 8.455346 8.813900 8.826746 13 H 2.133844 6.967701 8.455297 8.813852 9.000270 14 O 1.212798 4.412886 5.887213 6.485095 6.254048 15 O 1.352523 4.677093 6.135769 6.373683 6.679390 16 H 1.904771 3.722718 5.166843 5.394447 5.733060 6 7 8 9 10 6 H 0.000000 7 O 3.120011 0.000000 8 O 2.644301 2.238791 0.000000 9 H 3.538467 2.297861 0.979852 0.000000 10 C 8.455394 5.887026 6.136000 5.167103 0.000000 11 H 8.814094 6.484990 6.374016 5.394774 1.086538 12 H 9.000320 6.253845 6.679602 5.733312 1.091602 13 H 8.826701 6.253798 6.679564 5.733282 1.091603 14 O 6.254065 4.084986 3.799703 2.819867 2.422267 15 O 6.679404 3.799393 4.712790 3.877212 2.374472 16 H 5.733077 2.819553 3.877136 3.126466 3.220528 11 12 13 14 15 11 H 0.000000 12 H 1.785803 0.000000 13 H 1.785802 1.759053 0.000000 14 O 2.580800 3.120015 3.120002 0.000000 15 O 3.294236 2.644297 2.644282 2.238791 0.000000 16 H 4.019746 3.538469 3.538446 2.297870 0.979854 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6747940 0.5679803 0.5196152 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 348.6785163426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.93D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001117 -0.000022 -0.000000 Rot= 1.000000 0.000003 0.000160 0.000003 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348197504 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002074612 0.000009017 0.012889929 2 6 -0.002075054 -0.000009278 -0.012890177 3 6 0.000150740 0.000002698 -0.000718014 4 1 -0.000021419 0.000000276 -0.000099194 5 1 -0.000006957 -0.000014728 -0.000071651 6 1 -0.000006876 0.000015089 -0.000069795 7 8 0.002538137 0.000003185 0.004760275 8 8 -0.000037661 0.000002241 -0.002023825 9 1 -0.000604050 0.000000483 0.005777252 10 6 -0.000150837 -0.000002670 0.000718060 11 1 0.000021445 -0.000000281 0.000099207 12 1 0.000006894 -0.000015085 0.000069785 13 1 0.000006963 0.000014706 0.000071642 14 8 -0.002537508 -0.000003174 -0.004759590 15 8 0.000038223 -0.000002433 0.002024360 16 1 0.000603347 -0.000000047 -0.005778263 ------------------------------------------------------------------- Cartesian Forces: Max 0.012890177 RMS 0.003148812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008730637 RMS 0.001578456 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00699 0.00743 0.00744 0.01672 0.01812 Eigenvalues --- 0.02672 0.03035 0.03498 0.03576 0.03963 Eigenvalues --- 0.06389 0.06739 0.07409 0.07448 0.07558 Eigenvalues --- 0.07565 0.11444 0.11825 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16728 0.22407 Eigenvalues --- 0.23638 0.26626 0.30415 0.33029 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41777 0.45080 0.52652 0.61996 0.86288 Eigenvalues --- 0.896371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93973326D-04 EMin= 6.98856272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00902192 RMS(Int)= 0.00002432 Iteration 2 RMS(Cart)= 0.00003376 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Iteration 1 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00873 0.00000 0.00000 -0.00000 9.48642 R2 2.83717 -0.00096 0.00000 0.00009 0.00009 2.83726 R3 2.29186 -0.00379 0.00000 -0.00685 -0.00684 2.28502 R4 2.55590 -0.00146 0.00000 -0.00371 -0.00371 2.55219 R5 2.83717 -0.00096 0.00000 0.00009 0.00009 2.83726 R6 2.29186 -0.00379 0.00000 -0.00685 -0.00684 2.28502 R7 2.55590 -0.00146 0.00000 -0.00371 -0.00371 2.55219 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 5.32818 0.00169 0.00000 0.04729 0.04730 5.37549 R12 1.85165 -0.00401 0.00000 -0.01130 -0.01129 1.84037 R13 5.32878 0.00169 0.00000 0.04733 0.04735 5.37612 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R17 1.85166 -0.00401 0.00000 -0.01130 -0.01129 1.84037 A1 2.19975 -0.00064 0.00000 -0.00620 -0.00619 2.19355 A2 1.96364 -0.00094 0.00000 -0.00680 -0.00679 1.95684 A3 2.11980 0.00158 0.00000 0.01300 0.01298 2.13279 A4 2.19975 -0.00064 0.00000 -0.00620 -0.00619 2.19355 A5 1.96364 -0.00094 0.00000 -0.00680 -0.00679 1.95685 A6 2.11980 0.00158 0.00000 0.01300 0.01298 2.13278 A7 1.91398 -0.00012 0.00000 -0.00004 -0.00004 1.91393 A8 1.91549 -0.00006 0.00000 0.00004 0.00004 1.91553 A9 1.91548 -0.00006 0.00000 0.00003 0.00003 1.91551 A10 1.92238 0.00008 0.00000 -0.00002 -0.00002 1.92236 A11 1.92238 0.00008 0.00000 -0.00002 -0.00002 1.92237 A12 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A13 2.27693 -0.00026 0.00000 0.00111 0.00111 2.27804 A14 1.89275 -0.00160 0.00000 -0.00729 -0.00728 1.88547 A15 1.91398 -0.00012 0.00000 -0.00005 -0.00005 1.91393 A16 1.91548 -0.00006 0.00000 0.00003 0.00003 1.91552 A17 1.91549 -0.00006 0.00000 0.00004 0.00004 1.91553 A18 1.92238 0.00008 0.00000 -0.00002 -0.00002 1.92237 A19 1.92238 0.00008 0.00000 -0.00002 -0.00002 1.92236 A20 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A21 2.27682 -0.00026 0.00000 0.00110 0.00110 2.27792 A22 1.89276 -0.00160 0.00000 -0.00729 -0.00728 1.88548 A23 3.13527 0.00028 0.00000 -0.00682 -0.00681 3.12845 A24 3.13542 0.00028 0.00000 -0.00681 -0.00680 3.12862 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00005 D2 2.11400 -0.00001 0.00000 -0.00001 -0.00001 2.11399 D3 -2.11393 0.00001 0.00000 0.00004 0.00004 -2.11389 D4 3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14155 D5 -1.02765 -0.00001 0.00000 -0.00005 -0.00005 -1.02770 D6 1.02760 0.00001 0.00000 0.00001 0.00001 1.02761 D7 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14153 D8 0.00003 -0.00000 0.00000 0.00002 0.00002 0.00005 D9 -3.14156 -0.00000 0.00000 0.00002 0.00002 -3.14154 D10 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D11 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00004 D12 2.11395 -0.00001 0.00000 -0.00004 -0.00004 2.11390 D13 -2.11399 0.00001 0.00000 0.00001 0.00001 -2.11398 D14 -3.14156 -0.00000 0.00000 0.00002 0.00002 -3.14153 D15 -1.02759 -0.00001 0.00000 -0.00000 -0.00001 -1.02759 D16 1.02767 0.00001 0.00000 0.00005 0.00005 1.02771 D17 -3.14157 -0.00000 0.00000 0.00002 0.00002 -3.14154 D18 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D19 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D20 0.00002 -0.00000 0.00000 0.00002 0.00002 0.00004 D21 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00004 D22 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 Item Value Threshold Converged? Maximum Force 0.003385 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.034511 0.001800 NO RMS Displacement 0.009034 0.001200 NO Predicted change in Energy=-1.979948D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054864 -0.000055 -0.659402 2 6 0 0.054876 0.000050 4.359398 3 6 0 0.075518 0.000005 5.860670 4 1 0 -0.942558 -0.000012 6.240258 5 1 0 0.611528 -0.879528 6.222211 6 1 0 0.611513 0.879531 6.222247 7 8 0 -0.936913 0.000024 3.667681 8 8 0 1.298928 0.000000 3.833714 9 1 0 1.216130 -0.000016 2.863361 10 6 0 -0.075734 0.000007 -2.160672 11 1 0 0.942285 0.000020 -2.540414 12 1 0 -0.611792 -0.879508 -2.522179 13 1 0 -0.611789 0.879551 -2.522120 14 8 0 0.937029 -0.000036 0.032164 15 8 0 -1.298838 -0.000018 -0.133533 16 1 0 -1.215901 -0.000015 0.836811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.019999 0.000000 3 C 6.521375 1.501414 0.000000 4 H 6.956530 2.128969 1.086539 0.000000 5 H 6.969516 2.133915 1.091603 1.785793 0.000000 6 H 6.969564 2.133902 1.091602 1.785793 1.759059 7 O 4.416068 1.209180 2.415412 2.572583 3.113985 8 O 4.692637 1.350559 2.367548 3.288725 2.636476 9 H 3.745034 1.893842 3.207002 4.007914 3.524339 10 C 1.501415 6.521378 8.022768 8.445532 8.456869 11 H 2.128970 6.956644 8.445680 8.980693 8.812866 12 H 2.133904 6.969517 8.456838 8.812675 8.829546 13 H 2.133915 6.969452 8.456782 8.812623 9.003010 14 O 1.209179 4.416237 5.891832 6.486392 6.260682 15 O 1.350559 4.692437 6.149741 6.383741 6.694663 16 H 1.893848 3.744796 5.187189 5.410357 5.754614 6 7 8 9 10 6 H 0.000000 7 O 3.113994 0.000000 8 O 2.636513 2.241997 0.000000 9 H 3.524384 2.298374 0.973880 0.000000 10 C 8.456902 5.891632 6.149989 5.187467 0.000000 11 H 8.812898 6.486281 6.384098 5.410709 1.086539 12 H 9.003093 6.260484 6.694906 5.754898 1.091602 13 H 8.829520 6.260425 6.694855 5.754853 1.091603 14 O 6.260729 4.090066 3.818738 2.844921 2.415412 15 O 6.694698 3.818405 4.742092 3.912344 2.367547 16 H 5.754648 2.844585 3.912263 3.165704 3.207005 11 12 13 14 15 11 H 0.000000 12 H 1.785794 0.000000 13 H 1.785792 1.759059 0.000000 14 O 2.572584 3.113998 3.113981 0.000000 15 O 3.288725 2.636507 2.636481 2.241998 0.000000 16 H 4.007919 3.524382 3.524345 2.298383 0.973881 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6591190 0.5664310 0.5181871 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 348.7739196159 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.94D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001951 -0.000002 -0.000000 Rot= 1.000000 0.000001 -0.000280 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348395980 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097779 0.000014607 0.005178477 2 6 -0.000097931 -0.000015228 -0.005178424 3 6 -0.000001931 0.000004528 -0.000000430 4 1 -0.000000287 0.000000459 0.000000013 5 1 -0.000000242 0.000000296 -0.000001774 6 1 -0.000000119 0.000000305 0.000001333 7 8 -0.000002403 0.000005236 0.000019256 8 8 -0.000010891 0.000004011 0.000014141 9 1 0.000007226 0.000000330 0.000010749 10 6 0.000001958 -0.000004322 0.000000391 11 1 0.000000294 -0.000000441 -0.000000047 12 1 0.000000131 -0.000000291 -0.000001266 13 1 0.000000240 -0.000000296 0.000001710 14 8 0.000002494 -0.000005074 -0.000019576 15 8 0.000010958 -0.000003950 -0.000013956 16 1 -0.000007275 -0.000000169 -0.000010598 ------------------------------------------------------------------- Cartesian Forces: Max 0.005178477 RMS 0.001057258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003726734 RMS 0.000544430 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 45 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-1.98D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2374D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00701 0.00743 0.00744 0.01687 0.01813 Eigenvalues --- 0.02678 0.03047 0.03494 0.03576 0.03964 Eigenvalues --- 0.06412 0.06770 0.07409 0.07448 0.07558 Eigenvalues --- 0.07565 0.11456 0.11826 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22409 Eigenvalues --- 0.23652 0.26636 0.30418 0.33031 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41791 0.45084 0.52702 0.61994 0.86357 Eigenvalues --- 0.896421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.53736327D-08 EMin= 7.00734597D-03 Quartic linear search produced a step of 0.00523. Iteration 1 RMS(Cart)= 0.00015949 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.48642 -0.00373 -0.00000 0.00000 0.00000 9.48642 R2 2.83726 -0.00000 0.00000 0.00002 0.00002 2.83728 R3 2.28502 -0.00042 -0.00004 0.00001 -0.00002 2.28499 R4 2.55219 -0.00028 -0.00002 -0.00003 -0.00005 2.55214 R5 2.83726 -0.00000 0.00000 0.00002 0.00002 2.83728 R6 2.28502 -0.00042 -0.00004 0.00001 -0.00002 2.28500 R7 2.55219 -0.00028 -0.00002 -0.00003 -0.00005 2.55214 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R11 5.37549 -0.00070 0.00025 0.00012 0.00037 5.37586 R12 1.84037 -0.00071 -0.00006 0.00003 -0.00003 1.84034 R13 5.37612 -0.00070 0.00025 0.00013 0.00038 5.37650 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R17 1.84037 -0.00071 -0.00006 0.00003 -0.00003 1.84034 A1 2.19355 -0.00043 -0.00003 -0.00004 -0.00007 2.19348 A2 1.95684 -0.00043 -0.00004 -0.00000 -0.00004 1.95681 A3 2.13279 0.00086 0.00007 0.00004 0.00011 2.13290 A4 2.19355 -0.00043 -0.00003 -0.00004 -0.00007 2.19348 A5 1.95685 -0.00043 -0.00004 -0.00000 -0.00004 1.95681 A6 2.13278 0.00086 0.00007 0.00004 0.00011 2.13290 A7 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A8 1.91553 -0.00000 0.00000 -0.00001 -0.00001 1.91552 A9 1.91551 0.00000 0.00000 0.00002 0.00002 1.91554 A10 1.92236 0.00000 -0.00000 -0.00000 -0.00000 1.92236 A11 1.92237 -0.00000 -0.00000 -0.00001 -0.00001 1.92236 A12 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A13 2.27804 -0.00006 0.00001 0.00015 0.00015 2.27819 A14 1.88547 -0.00044 -0.00004 0.00003 -0.00000 1.88547 A15 1.91393 0.00000 -0.00000 0.00000 0.00000 1.91393 A16 1.91552 0.00000 0.00000 0.00002 0.00002 1.91554 A17 1.91553 -0.00000 0.00000 -0.00001 -0.00001 1.91552 A18 1.92237 -0.00000 -0.00000 -0.00001 -0.00001 1.92236 A19 1.92236 0.00000 -0.00000 -0.00000 -0.00000 1.92236 A20 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87378 A21 2.27792 -0.00006 0.00001 0.00015 0.00015 2.27807 A22 1.88548 -0.00044 -0.00004 0.00003 -0.00000 1.88548 A23 3.12845 -0.00036 -0.00004 -0.00023 -0.00026 3.12819 A24 3.12862 -0.00036 -0.00004 -0.00022 -0.00026 3.12836 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00005 -0.00000 0.00000 -0.00010 -0.00009 -0.00004 D2 2.11399 -0.00000 -0.00000 -0.00009 -0.00009 2.11390 D3 -2.11389 -0.00000 0.00000 -0.00009 -0.00009 -2.11398 D4 3.14155 0.00000 -0.00000 0.00010 0.00010 -3.14153 D5 -1.02770 0.00000 -0.00000 0.00011 0.00011 -1.02759 D6 1.02761 0.00000 0.00000 0.00011 0.00011 1.02772 D7 3.14153 0.00000 -0.00000 0.00011 0.00011 -3.14154 D8 0.00005 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D9 -3.14154 -0.00000 0.00000 -0.00010 -0.00010 3.14154 D10 -0.00004 0.00000 -0.00000 0.00009 0.00009 0.00005 D11 -0.00004 0.00000 -0.00000 0.00010 0.00010 0.00006 D12 2.11390 0.00000 -0.00000 0.00009 0.00009 2.11400 D13 -2.11398 0.00000 0.00000 0.00009 0.00009 -2.11389 D14 -3.14153 -0.00000 0.00000 -0.00011 -0.00011 3.14154 D15 -1.02759 -0.00000 -0.00000 -0.00011 -0.00011 -1.02771 D16 1.02771 -0.00000 0.00000 -0.00012 -0.00012 1.02760 D17 -3.14154 -0.00000 0.00000 -0.00012 -0.00012 3.14153 D18 -0.00006 0.00000 -0.00000 0.00011 0.00011 0.00006 D19 3.14154 0.00000 -0.00000 0.00011 0.00011 -3.14154 D20 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D21 0.00004 -0.00000 0.00000 -0.00011 -0.00011 -0.00007 D22 -0.00005 0.00000 -0.00000 0.00009 0.00009 0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000159 0.001200 YES Predicted change in Energy=-7.188453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.02 -DE/DX = -0.0037 ! ! R2 R(1,10) 1.5014 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2092 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3506 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5014 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2092 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3506 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.8446 -DE/DX = -0.0007 ! ! R12 R(8,9) 0.9739 -DE/DX = -0.0007 ! ! R13 R(9,14) 2.8449 -DE/DX = -0.0007 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9739 -DE/DX = -0.0007 ! ! A1 A(10,1,14) 125.6814 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.119 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.1997 -DE/DX = 0.0009 ! ! A4 A(3,2,7) 125.6814 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.1191 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.1996 -DE/DX = 0.0009 ! ! A7 A(2,3,4) 109.6601 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7518 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7508 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1433 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1435 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3604 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.5221 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 108.0297 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6601 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7509 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7517 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1435 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1433 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3604 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.515 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 108.0301 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 179.247 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.2568 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9994 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0009 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.003 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1226 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1169 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0025 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8829 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8776 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0034 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0027 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0029 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0024 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0024 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1176 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.122 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0033 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8767 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8837 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.003 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0033 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.003 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0024 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0025 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00867758 RMS(Int)= 0.00371538 Iteration 2 RMS(Cart)= 0.00001845 RMS(Int)= 0.00371537 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00371537 Iteration 1 RMS(Cart)= 0.00242046 RMS(Int)= 0.00103757 Iteration 2 RMS(Cart)= 0.00067582 RMS(Int)= 0.00113723 Iteration 3 RMS(Cart)= 0.00018876 RMS(Int)= 0.00119636 Iteration 4 RMS(Cart)= 0.00005273 RMS(Int)= 0.00121485 Iteration 5 RMS(Cart)= 0.00001473 RMS(Int)= 0.00122015 Iteration 6 RMS(Cart)= 0.00000411 RMS(Int)= 0.00122165 Iteration 7 RMS(Cart)= 0.00000115 RMS(Int)= 0.00122207 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00122218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052655 0.000048 -0.674453 2 6 0 0.052667 -0.000063 4.374448 3 6 0 0.076289 0.000015 5.875686 4 1 0 -0.941030 0.000040 6.257297 5 1 0 0.613003 -0.879499 6.236224 6 1 0 0.613014 0.879556 6.236149 7 8 0 -0.938875 -0.000038 3.676408 8 8 0 1.294245 -0.000032 3.837482 9 1 0 1.209251 -0.000035 2.861513 10 6 0 -0.076505 0.000013 -2.175688 11 1 0 0.940756 0.000002 -2.557454 12 1 0 -0.613283 -0.879518 -2.536096 13 1 0 -0.613275 0.879537 -2.536120 14 8 0 0.938992 0.000020 0.023436 15 8 0 -1.294153 -0.000012 -0.137299 16 1 0 -1.209021 -0.000033 0.838660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.050000 0.000000 3 C 6.551408 1.501424 0.000000 4 H 6.988445 2.128980 1.086538 0.000000 5 H 6.998155 2.133915 1.091602 1.785792 0.000000 6 H 6.998077 2.133928 1.091604 1.785791 1.759055 7 O 4.440200 1.212608 2.422268 2.580890 3.120006 8 O 4.708683 1.352719 2.374383 3.294231 2.644148 9 H 3.754392 1.904379 3.220069 4.019336 3.538029 10 C 1.501425 6.551410 8.052824 8.477184 8.485826 11 H 2.128980 6.988560 8.477331 9.013376 8.843626 12 H 2.133929 6.998039 8.485704 8.843348 8.857617 13 H 2.133916 6.998080 8.485725 8.843366 9.030614 14 O 1.212606 4.440369 5.915496 6.511183 6.283197 15 O 1.352720 4.708480 6.167179 6.404339 6.710629 16 H 1.904388 3.754151 5.198428 5.425260 5.764281 6 7 8 9 10 6 H 0.000000 7 O 3.119987 0.000000 8 O 2.644117 2.238922 0.000000 9 H 3.537987 2.297499 0.979663 0.000000 10 C 8.485755 5.915295 6.167428 5.198708 0.000000 11 H 8.843556 6.511071 6.404697 5.425614 1.086538 12 H 9.030528 6.282890 6.710786 5.764486 1.091604 13 H 8.857567 6.282927 6.710817 5.764520 1.091602 14 O 6.283125 4.107382 3.830555 2.850916 2.422268 15 O 6.710571 3.830220 4.743278 3.906393 2.374384 16 H 5.764232 2.850577 3.906311 3.152772 3.220076 11 12 13 14 15 11 H 0.000000 12 H 1.785791 0.000000 13 H 1.785792 1.759055 0.000000 14 O 2.580890 3.119991 3.120001 0.000000 15 O 3.294233 2.644115 2.644152 2.238922 0.000000 16 H 4.019344 3.537991 3.538035 2.297509 0.979665 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6737629 0.5620700 0.5146557 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 348.0282042650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.98D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001131 0.000028 -0.000000 Rot= 1.000000 -0.000005 0.000162 -0.000006 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347912506 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002080145 -0.000015867 0.012683995 2 6 -0.002080611 0.000016726 -0.012684288 3 6 0.000150603 -0.000004913 -0.000717729 4 1 -0.000021243 -0.000000507 -0.000099033 5 1 -0.000006788 -0.000015234 -0.000069062 6 1 -0.000006898 0.000014571 -0.000072468 7 8 0.002541470 -0.000005898 0.004767008 8 8 -0.000031117 -0.000004606 -0.002028900 9 1 -0.000608819 -0.000000072 0.005777216 10 6 -0.000150704 0.000004604 0.000717780 11 1 0.000021270 0.000000470 0.000099050 12 1 0.000006913 -0.000014587 0.000072343 13 1 0.000006799 0.000015190 0.000069165 14 8 -0.002540800 0.000005518 -0.004766271 15 8 0.000031724 0.000004112 0.002029460 16 1 0.000608058 0.000000494 -0.005778267 ------------------------------------------------------------------- Cartesian Forces: Max 0.012684288 RMS 0.003114641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008580197 RMS 0.001561086 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00695 0.00743 0.00744 0.01673 0.01809 Eigenvalues --- 0.02676 0.03035 0.03489 0.03576 0.03963 Eigenvalues --- 0.06406 0.06754 0.07409 0.07448 0.07558 Eigenvalues --- 0.07565 0.11454 0.11826 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16728 0.22410 Eigenvalues --- 0.23644 0.26630 0.30418 0.33030 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35248 Eigenvalues --- 0.41802 0.45080 0.52673 0.62006 0.86306 Eigenvalues --- 0.896441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.93280676D-04 EMin= 6.94741784D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00904863 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00003381 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.54312 -0.00858 0.00000 0.00000 -0.00000 9.54312 R2 2.83728 -0.00096 0.00000 0.00009 0.00009 2.83737 R3 2.29149 -0.00378 0.00000 -0.00684 -0.00683 2.28466 R4 2.55627 -0.00144 0.00000 -0.00371 -0.00371 2.55256 R5 2.83728 -0.00096 0.00000 0.00009 0.00009 2.83737 R6 2.29150 -0.00378 0.00000 -0.00684 -0.00683 2.28466 R7 2.55627 -0.00144 0.00000 -0.00371 -0.00370 2.55256 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R11 5.38681 0.00172 0.00000 0.04729 0.04730 5.43411 R12 1.85129 -0.00398 0.00000 -0.01126 -0.01125 1.84004 R13 5.38745 0.00172 0.00000 0.04733 0.04734 5.43479 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R17 1.85130 -0.00398 0.00000 -0.01127 -0.01125 1.84004 A1 2.19993 -0.00062 0.00000 -0.00621 -0.00620 2.19373 A2 1.96326 -0.00092 0.00000 -0.00678 -0.00677 1.95649 A3 2.12000 0.00154 0.00000 0.01299 0.01297 2.13297 A4 2.19993 -0.00062 0.00000 -0.00621 -0.00620 2.19373 A5 1.96326 -0.00092 0.00000 -0.00678 -0.00677 1.95649 A6 2.12000 0.00154 0.00000 0.01299 0.01297 2.13297 A7 1.91393 -0.00012 0.00000 -0.00004 -0.00004 1.91389 A8 1.91552 -0.00006 0.00000 0.00005 0.00005 1.91557 A9 1.91554 -0.00006 0.00000 0.00002 0.00002 1.91555 A10 1.92236 0.00008 0.00000 -0.00002 -0.00002 1.92234 A11 1.92236 0.00008 0.00000 -0.00001 -0.00001 1.92235 A12 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A13 2.27911 -0.00026 0.00000 0.00113 0.00113 2.28024 A14 1.89212 -0.00158 0.00000 -0.00726 -0.00726 1.88487 A15 1.91393 -0.00012 0.00000 -0.00004 -0.00004 1.91389 A16 1.91554 -0.00006 0.00000 0.00002 0.00002 1.91556 A17 1.91552 -0.00006 0.00000 0.00005 0.00005 1.91557 A18 1.92236 0.00008 0.00000 -0.00001 -0.00001 1.92235 A19 1.92236 0.00008 0.00000 -0.00002 -0.00002 1.92234 A20 1.87378 0.00008 0.00000 0.00001 0.00001 1.87379 A21 2.27899 -0.00027 0.00000 0.00112 0.00112 2.28011 A22 1.89213 -0.00158 0.00000 -0.00727 -0.00726 1.88487 A23 3.13352 0.00030 0.00000 -0.00685 -0.00685 3.12667 A24 3.13369 0.00030 0.00000 -0.00684 -0.00683 3.12686 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00004 D2 2.11390 -0.00001 0.00000 0.00005 0.00005 2.11395 D3 -2.11398 0.00001 0.00000 0.00010 0.00010 -2.11388 D4 -3.14153 -0.00000 0.00000 -0.00009 -0.00009 3.14156 D5 -1.02759 -0.00001 0.00000 -0.00012 -0.00012 -1.02771 D6 1.02772 0.00001 0.00000 -0.00007 -0.00007 1.02765 D7 -3.14154 -0.00000 0.00000 -0.00009 -0.00009 3.14155 D8 -0.00006 0.00000 0.00000 0.00009 0.00009 0.00003 D9 3.14154 0.00000 0.00000 0.00008 0.00008 -3.14156 D10 0.00005 -0.00000 0.00000 -0.00008 -0.00008 -0.00003 D11 0.00006 -0.00000 0.00000 -0.00009 -0.00009 -0.00003 D12 2.11400 -0.00001 0.00000 -0.00011 -0.00011 2.11389 D13 -2.11389 0.00001 0.00000 -0.00005 -0.00005 -2.11394 D14 3.14154 0.00000 0.00000 0.00009 0.00009 -3.14155 D15 -1.02771 -0.00001 0.00000 0.00007 0.00007 -1.02764 D16 1.02760 0.00001 0.00000 0.00012 0.00012 1.02772 D17 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14156 D18 0.00006 -0.00000 0.00000 -0.00010 -0.00010 -0.00004 D19 -3.14154 -0.00000 0.00000 -0.00009 -0.00009 3.14156 D20 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D21 -0.00007 0.00000 0.00000 0.00010 0.00010 0.00003 D22 0.00004 -0.00000 0.00000 -0.00007 -0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.003382 0.000450 NO RMS Force 0.000937 0.000300 NO Maximum Displacement 0.034527 0.001800 NO RMS Displacement 0.009060 0.001200 NO Predicted change in Energy=-1.976490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057101 -0.000038 -0.674357 2 6 0 0.057120 0.000032 4.374351 3 6 0 0.076588 0.000006 5.875696 4 1 0 -0.941801 -0.000005 6.254447 5 1 0 0.612284 -0.879526 6.237706 6 1 0 0.612274 0.879535 6.237724 7 8 0 -0.933851 0.000013 3.681790 8 8 0 1.301956 -0.000003 3.850011 9 1 0 1.219691 -0.000016 2.879784 10 6 0 -0.076814 0.000007 -2.175700 11 1 0 0.941512 0.000015 -2.554618 12 1 0 -0.612566 -0.879513 -2.537653 13 1 0 -0.612562 0.879548 -2.537611 14 8 0 0.933982 -0.000025 0.018041 15 8 0 -1.301853 -0.000015 -0.149816 16 1 0 -1.219438 -0.000015 0.820399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.049999 0.000000 3 C 6.551417 1.501472 0.000000 4 H 6.985057 2.128992 1.086539 0.000000 5 H 6.999871 2.133993 1.091603 1.785782 0.000000 6 H 6.999898 2.133983 1.091602 1.785782 1.759061 7 O 4.443502 1.208992 2.415411 2.572669 3.113973 8 O 4.724080 1.350759 2.367473 3.288732 2.636342 9 H 3.776521 1.893489 3.206583 4.007543 3.523936 10 C 1.501473 6.551420 8.052858 8.474408 8.487275 11 H 2.128992 6.985181 8.474567 9.008135 8.842338 12 H 2.133985 6.999848 8.487222 8.842113 8.860428 13 H 2.133993 6.999803 8.487182 8.842076 9.033315 14 O 1.208992 4.443683 5.920072 6.512398 6.289773 15 O 1.350759 4.723864 6.181173 6.414377 6.725913 16 H 1.893495 3.776264 5.218785 5.441136 5.785842 6 7 8 9 10 6 H 0.000000 7 O 3.113978 0.000000 8 O 2.636366 2.242126 0.000000 9 H 3.523965 2.298033 0.973708 0.000000 10 C 8.487292 5.919857 6.181440 5.219085 0.000000 11 H 8.842354 6.512279 6.414763 5.441517 1.086540 12 H 9.033368 6.289536 6.726156 5.786130 1.091602 13 H 8.860403 6.289496 6.726121 5.786100 1.091603 14 O 6.289800 4.112404 3.849597 2.875970 2.415411 15 O 6.725932 3.849238 4.772676 3.941657 2.367472 16 H 5.785861 2.875608 3.941570 3.192243 3.206587 11 12 13 14 15 11 H 0.000000 12 H 1.785782 0.000000 13 H 1.785781 1.759061 0.000000 14 O 2.572670 3.113982 3.113970 0.000000 15 O 3.288732 2.636361 2.636345 2.242127 0.000000 16 H 4.007549 3.523964 3.523941 2.298043 0.973709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6580899 0.5605408 0.5132447 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 348.1271695689 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 2.99D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001961 -0.000022 -0.000000 Rot= 1.000000 0.000004 -0.000281 0.000005 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.348110630 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098529 0.000009891 0.004977327 2 6 -0.000098688 -0.000010308 -0.004977282 3 6 -0.000001811 0.000003061 -0.000000486 4 1 -0.000000252 0.000000318 0.000000012 5 1 -0.000000187 0.000000208 -0.000001299 6 1 -0.000000107 0.000000217 0.000000883 7 8 -0.000001763 0.000003533 0.000019148 8 8 -0.000010194 0.000002707 0.000013176 9 1 0.000007240 0.000000225 0.000011235 10 6 0.000001842 -0.000002921 0.000000445 11 1 0.000000259 -0.000000305 -0.000000047 12 1 0.000000118 -0.000000206 -0.000000835 13 1 0.000000187 -0.000000210 0.000001255 14 8 0.000001853 -0.000003437 -0.000019491 15 8 0.000010267 -0.000002690 -0.000012994 16 1 -0.000007293 -0.000000081 -0.000011046 ------------------------------------------------------------------- Cartesian Forces: Max 0.004977327 RMS 0.001016207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003583466 RMS 0.000523400 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 46 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-1.98D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 5.0454D-01 2.2369D-01 Trust test= 1.00D+00 RLast= 7.46D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.00743 0.00744 0.01687 0.01811 Eigenvalues --- 0.02682 0.03047 0.03486 0.03576 0.03964 Eigenvalues --- 0.06429 0.06785 0.07409 0.07448 0.07557 Eigenvalues --- 0.07565 0.11465 0.11827 0.14866 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22412 Eigenvalues --- 0.23659 0.26640 0.30421 0.33032 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41814 0.45084 0.52723 0.62004 0.86374 Eigenvalues --- 0.896491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.29563570D-08 EMin= 6.96693345D-03 Quartic linear search produced a step of 0.00522. Iteration 1 RMS(Cart)= 0.00015804 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.54312 -0.00358 -0.00000 0.00000 0.00000 9.54312 R2 2.83737 -0.00000 0.00000 0.00002 0.00002 2.83739 R3 2.28466 -0.00041 -0.00004 0.00001 -0.00002 2.28464 R4 2.55256 -0.00026 -0.00002 -0.00002 -0.00004 2.55252 R5 2.83737 -0.00000 0.00000 0.00002 0.00002 2.83739 R6 2.28466 -0.00041 -0.00004 0.00001 -0.00002 2.28464 R7 2.55256 -0.00026 -0.00002 -0.00002 -0.00004 2.55252 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R11 5.43411 -0.00067 0.00025 0.00012 0.00037 5.43448 R12 1.84004 -0.00069 -0.00006 0.00003 -0.00003 1.84001 R13 5.43479 -0.00067 0.00025 0.00013 0.00038 5.43517 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.84004 -0.00069 -0.00006 0.00003 -0.00003 1.84001 A1 2.19373 -0.00041 -0.00003 -0.00004 -0.00007 2.19366 A2 1.95649 -0.00041 -0.00004 -0.00000 -0.00004 1.95645 A3 2.13297 0.00082 0.00007 0.00004 0.00011 2.13308 A4 2.19373 -0.00041 -0.00003 -0.00004 -0.00007 2.19366 A5 1.95649 -0.00041 -0.00004 -0.00000 -0.00004 1.95645 A6 2.13297 0.00082 0.00007 0.00004 0.00011 2.13308 A7 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A8 1.91557 -0.00000 0.00000 -0.00001 -0.00001 1.91556 A9 1.91555 0.00000 0.00000 0.00002 0.00002 1.91557 A10 1.92234 0.00000 -0.00000 -0.00000 -0.00000 1.92234 A11 1.92235 -0.00000 -0.00000 -0.00001 -0.00001 1.92234 A12 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.28024 -0.00005 0.00001 0.00015 0.00016 2.28040 A14 1.88487 -0.00042 -0.00004 0.00003 -0.00001 1.88486 A15 1.91389 0.00000 -0.00000 0.00000 0.00000 1.91389 A16 1.91556 0.00000 0.00000 0.00002 0.00002 1.91557 A17 1.91557 -0.00000 0.00000 -0.00000 -0.00000 1.91556 A18 1.92235 -0.00000 -0.00000 -0.00001 -0.00001 1.92234 A19 1.92234 0.00000 -0.00000 -0.00000 -0.00000 1.92234 A20 1.87379 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.28011 -0.00005 0.00001 0.00015 0.00016 2.28027 A22 1.88487 -0.00042 -0.00004 0.00003 -0.00001 1.88487 A23 3.12667 -0.00035 -0.00004 -0.00023 -0.00026 3.12641 A24 3.12686 -0.00035 -0.00004 -0.00023 -0.00026 3.12660 A25 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14157 A26 3.14161 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00004 -0.00000 0.00000 -0.00007 -0.00006 -0.00003 D2 2.11395 -0.00000 0.00000 -0.00006 -0.00006 2.11389 D3 -2.11388 -0.00000 0.00000 -0.00006 -0.00006 -2.11394 D4 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14155 D5 -1.02771 0.00000 -0.00000 0.00008 0.00008 -1.02763 D6 1.02765 0.00000 -0.00000 0.00007 0.00007 1.02772 D7 3.14155 0.00000 -0.00000 0.00007 0.00007 -3.14156 D8 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D9 -3.14156 -0.00000 0.00000 -0.00007 -0.00007 3.14156 D10 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00003 D11 -0.00003 0.00000 -0.00000 0.00007 0.00007 0.00004 D12 2.11389 0.00000 -0.00000 0.00007 0.00006 2.11395 D13 -2.11394 0.00000 -0.00000 0.00006 0.00006 -2.11388 D14 -3.14155 -0.00000 0.00000 -0.00007 -0.00007 3.14156 D15 -1.02764 -0.00000 0.00000 -0.00008 -0.00008 -1.02771 D16 1.02772 -0.00000 0.00000 -0.00008 -0.00008 1.02764 D17 -3.14156 -0.00000 0.00000 -0.00008 -0.00008 3.14155 D18 -0.00004 0.00000 -0.00000 0.00008 0.00008 0.00004 D19 3.14156 0.00000 -0.00000 0.00007 0.00007 -3.14156 D20 0.00003 -0.00000 0.00000 -0.00007 -0.00006 -0.00004 D21 0.00003 -0.00000 0.00000 -0.00008 -0.00008 -0.00005 D22 -0.00003 0.00000 -0.00000 0.00006 0.00006 0.00002 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000538 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.148474D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.05 -DE/DX = -0.0036 ! ! R2 R(1,10) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,14) 1.209 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3508 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5015 -DE/DX = 0.0 ! ! R6 R(2,7) 1.209 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3508 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.8756 -DE/DX = -0.0007 ! ! R12 R(8,9) 0.9737 -DE/DX = -0.0007 ! ! R13 R(9,14) 2.876 -DE/DX = -0.0007 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9737 -DE/DX = -0.0007 ! ! A1 A(10,1,14) 125.6915 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.0983 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.2102 -DE/DX = 0.0008 ! ! A4 A(3,2,7) 125.6915 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.0985 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.21 -DE/DX = 0.0008 ! ! A7 A(2,3,4) 109.6579 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7539 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7532 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1423 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1423 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3605 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.6482 -DE/DX = -0.0001 ! ! A14 A(2,8,9) 107.9949 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6578 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7533 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7539 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1424 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1422 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3605 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.6406 -DE/DX = -0.0001 ! ! A22 A(1,15,16) 107.9953 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 179.1451 -DE/DX = -0.0004 ! ! A24 L(7,16,15,9,-1) 179.1557 -DE/DX = -0.0004 ! ! A25 L(8,9,14,7,-2) 179.9994 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0009 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0021 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1204 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1164 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0016 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8833 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8799 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0023 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0018 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0019 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0017 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0016 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.117 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1198 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0023 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8792 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.884 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0019 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0023 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.002 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0017 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0017 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00869205 RMS(Int)= 0.00371357 Iteration 2 RMS(Cart)= 0.00001872 RMS(Int)= 0.00371356 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00371356 Iteration 1 RMS(Cart)= 0.00242208 RMS(Int)= 0.00103607 Iteration 2 RMS(Cart)= 0.00067561 RMS(Int)= 0.00113553 Iteration 3 RMS(Cart)= 0.00018852 RMS(Int)= 0.00119447 Iteration 4 RMS(Cart)= 0.00005261 RMS(Int)= 0.00121289 Iteration 5 RMS(Cart)= 0.00001468 RMS(Int)= 0.00121817 Iteration 6 RMS(Cart)= 0.00000410 RMS(Int)= 0.00121965 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00122007 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00122018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054865 0.000031 -0.689411 2 6 0 0.054884 -0.000046 4.389404 3 6 0 0.077376 0.000015 5.890716 4 1 0 -0.940246 0.000035 6.271521 5 1 0 0.613791 -0.879504 6.251692 6 1 0 0.613801 0.879553 6.251632 7 8 0 -0.935861 -0.000030 3.690551 8 8 0 1.297233 -0.000029 3.853750 9 1 0 1.212753 -0.000036 2.877917 10 6 0 -0.077604 0.000013 -2.190720 11 1 0 0.939957 0.000008 -2.571691 12 1 0 -0.614084 -0.879517 -2.551574 13 1 0 -0.614080 0.879540 -2.551583 14 8 0 0.935992 0.000012 0.009279 15 8 0 -1.297129 -0.000015 -0.153554 16 1 0 -1.212499 -0.000032 0.822268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.080000 0.000000 3 C 6.581455 1.501481 0.000000 4 H 7.017012 2.129002 1.086539 0.000000 5 H 7.028484 2.133997 1.091603 1.785781 0.000000 6 H 7.028424 2.134005 1.091604 1.785780 1.759057 7 O 4.467685 1.212423 2.422267 2.580974 3.119990 8 O 4.740092 1.352907 2.374296 3.294227 2.643992 9 H 3.785853 1.904010 3.219634 4.018950 3.537595 10 C 1.501482 6.581458 8.082922 8.506096 8.516214 11 H 2.129003 7.017136 8.506256 9.040883 8.873106 12 H 2.134006 7.028382 8.516100 8.872823 8.888485 13 H 2.133998 7.028405 8.516108 8.872828 9.060881 14 O 1.212421 4.467867 5.943780 6.537273 6.312296 15 O 1.352908 4.739874 6.198586 6.434979 6.741832 16 H 1.904019 3.785593 5.230004 5.456049 5.795468 6 7 8 9 10 6 H 0.000000 7 O 3.119977 0.000000 8 O 2.643972 2.239049 0.000000 9 H 3.537567 2.297154 0.979483 0.000000 10 C 8.516158 5.943564 6.198854 5.230306 0.000000 11 H 8.873050 6.537153 6.435366 5.456431 1.086539 12 H 9.060821 6.311985 6.742018 5.795704 1.091604 13 H 8.888436 6.312006 6.742036 5.795726 1.091603 14 O 6.312240 4.129842 3.861405 2.881957 2.422266 15 O 6.741788 3.861044 4.773804 3.935648 2.374297 16 H 5.795432 2.881592 3.935560 3.179235 3.219641 11 12 13 14 15 11 H 0.000000 12 H 1.785780 0.000000 13 H 1.785780 1.759057 0.000000 14 O 2.580974 3.119980 3.119986 0.000000 15 O 3.294228 2.643969 2.643996 2.239050 0.000000 16 H 4.018958 3.537571 3.537602 2.297164 0.979486 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6727409 0.5562479 0.5097619 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 347.3859943450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.03D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001146 0.000017 -0.000000 Rot= 1.000000 -0.000003 0.000164 -0.000004 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347638734 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002085200 -0.000010785 0.012483484 2 6 -0.002085695 0.000011404 -0.012483862 3 6 0.000150443 -0.000003349 -0.000717499 4 1 -0.000021068 -0.000000344 -0.000098876 5 1 -0.000006722 -0.000015134 -0.000069624 6 1 -0.000006804 0.000014670 -0.000071947 7 8 0.002544554 -0.000004033 0.004773438 8 8 -0.000024535 -0.000003195 -0.002033762 9 1 -0.000613793 0.000000031 0.005776716 10 6 -0.000150536 0.000003108 0.000717541 11 1 0.000021090 0.000000314 0.000098887 12 1 0.000006824 -0.000014672 0.000071847 13 1 0.000006738 0.000015088 0.000069705 14 8 -0.002543859 0.000003743 -0.004772626 15 8 0.000025209 0.000002777 0.002034354 16 1 0.000612952 0.000000378 -0.005777778 ------------------------------------------------------------------- Cartesian Forces: Max 0.012483862 RMS 0.003081499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008433539 RMS 0.001544261 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00691 0.00743 0.00744 0.01673 0.01807 Eigenvalues --- 0.02680 0.03036 0.03480 0.03575 0.03963 Eigenvalues --- 0.06422 0.06770 0.07409 0.07448 0.07557 Eigenvalues --- 0.07565 0.11463 0.11827 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22413 Eigenvalues --- 0.23651 0.26635 0.30420 0.33031 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41825 0.45080 0.52694 0.62017 0.86323 Eigenvalues --- 0.896521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.92505339D-04 EMin= 6.90731561D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00907093 RMS(Int)= 0.00002436 Iteration 2 RMS(Cart)= 0.00003382 RMS(Int)= 0.00000421 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000421 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00843 0.00000 0.00000 -0.00000 9.59981 R2 2.83739 -0.00096 0.00000 0.00009 0.00009 2.83748 R3 2.29114 -0.00377 0.00000 -0.00683 -0.00682 2.28432 R4 2.55663 -0.00143 0.00000 -0.00370 -0.00370 2.55293 R5 2.83739 -0.00096 0.00000 0.00009 0.00009 2.83748 R6 2.29115 -0.00377 0.00000 -0.00683 -0.00682 2.28433 R7 2.55662 -0.00143 0.00000 -0.00370 -0.00370 2.55293 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R11 5.44542 0.00175 0.00000 0.04728 0.04729 5.49271 R12 1.85095 -0.00395 0.00000 -0.01123 -0.01122 1.83973 R13 5.44611 0.00175 0.00000 0.04732 0.04734 5.49344 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05326 R15 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.85096 -0.00395 0.00000 -0.01123 -0.01122 1.83974 A1 2.20011 -0.00060 0.00000 -0.00622 -0.00621 2.19390 A2 1.96289 -0.00090 0.00000 -0.00676 -0.00675 1.95614 A3 2.12019 0.00150 0.00000 0.01297 0.01296 2.13315 A4 2.20011 -0.00060 0.00000 -0.00622 -0.00621 2.19390 A5 1.96289 -0.00090 0.00000 -0.00676 -0.00675 1.95614 A6 2.12019 0.00150 0.00000 0.01297 0.01296 2.13314 A7 1.91389 -0.00012 0.00000 -0.00004 -0.00004 1.91385 A8 1.91556 -0.00006 0.00000 0.00003 0.00003 1.91559 A9 1.91557 -0.00006 0.00000 0.00003 0.00003 1.91561 A10 1.92234 0.00008 0.00000 -0.00001 -0.00001 1.92233 A11 1.92234 0.00008 0.00000 -0.00002 -0.00002 1.92233 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.28127 -0.00027 0.00000 0.00115 0.00115 2.28242 A14 1.89152 -0.00156 0.00000 -0.00724 -0.00724 1.88428 A15 1.91389 -0.00012 0.00000 -0.00004 -0.00004 1.91385 A16 1.91557 -0.00006 0.00000 0.00003 0.00003 1.91561 A17 1.91556 -0.00006 0.00000 0.00003 0.00003 1.91559 A18 1.92234 0.00008 0.00000 -0.00002 -0.00002 1.92233 A19 1.92234 0.00008 0.00000 -0.00001 -0.00001 1.92233 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.28114 -0.00027 0.00000 0.00114 0.00114 2.28228 A22 1.89153 -0.00156 0.00000 -0.00724 -0.00724 1.88429 A23 3.13177 0.00032 0.00000 -0.00688 -0.00687 3.12490 A24 3.13195 0.00032 0.00000 -0.00686 -0.00686 3.12509 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 D1 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D2 2.11389 -0.00001 0.00000 -0.00004 -0.00004 2.11385 D3 -2.11394 0.00001 0.00000 0.00001 0.00001 -2.11393 D4 -3.14155 -0.00000 0.00000 0.00002 0.00002 -3.14153 D5 -1.02763 -0.00001 0.00000 -0.00001 -0.00001 -1.02764 D6 1.02772 0.00001 0.00000 0.00004 0.00004 1.02776 D7 -3.14156 -0.00000 0.00000 0.00002 0.00002 -3.14154 D8 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D9 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D10 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00005 D11 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 D12 2.11396 -0.00001 0.00000 -0.00001 -0.00001 2.11395 D13 -2.11388 0.00001 0.00000 0.00004 0.00004 -2.11384 D14 3.14156 0.00000 0.00000 -0.00002 -0.00002 3.14154 D15 -1.02771 -0.00001 0.00000 -0.00004 -0.00004 -1.02776 D16 1.02764 0.00001 0.00000 0.00000 0.00001 1.02764 D17 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D18 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 D19 -3.14156 -0.00000 0.00000 0.00002 0.00002 -3.14154 D20 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D21 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D22 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00005 Item Value Threshold Converged? Maximum Force 0.003379 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.034535 0.001800 NO RMS Displacement 0.009083 0.001200 NO Predicted change in Energy=-1.972612D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059348 0.000053 -0.689310 2 6 0 0.059374 -0.000063 4.389302 3 6 0 0.077655 0.000009 5.890718 4 1 0 -0.941048 0.000028 6.268625 5 1 0 0.613030 -0.879510 6.253233 6 1 0 0.613035 0.879553 6.253167 7 8 0 -0.930785 -0.000039 3.695895 8 8 0 1.304982 -0.000021 3.866302 9 1 0 1.223265 -0.000018 2.896192 10 6 0 -0.077894 0.000006 -2.190724 11 1 0 0.940743 -0.000012 -2.568810 12 1 0 -0.613342 -0.879530 -2.553093 13 1 0 -0.613328 0.879533 -2.553131 14 8 0 0.930932 0.000025 0.003922 15 8 0 -1.304865 0.000002 -0.166094 16 1 0 -1.222988 -0.000015 0.804004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.079999 0.000000 3 C 6.581454 1.501528 0.000000 4 H 7.013576 2.129014 1.086540 0.000000 5 H 7.030265 2.134058 1.091603 1.785772 0.000000 6 H 7.030192 2.134071 1.091604 1.785771 1.759063 7 O 4.470953 1.208813 2.415409 2.572750 3.113971 8 O 4.755523 1.350950 2.367402 3.288739 2.636236 9 H 3.808008 1.893151 3.206183 4.007188 3.523580 10 C 1.501528 6.581457 8.082939 8.503271 8.517707 11 H 2.129015 7.013710 8.503442 9.035562 8.871829 12 H 2.134072 7.030139 8.517571 8.871512 8.891309 13 H 2.134059 7.030191 8.517606 8.871545 9.063677 14 O 1.208812 4.471148 5.948315 6.538410 6.318903 15 O 1.350951 4.755290 6.212595 6.444995 6.757191 16 H 1.893157 3.807731 5.250365 5.471889 5.817093 6 7 8 9 10 6 H 0.000000 7 O 3.113953 0.000000 8 O 2.636203 2.242251 0.000000 9 H 3.523536 2.297707 0.973546 0.000000 10 C 8.517645 5.948084 6.212882 5.250688 0.000000 11 H 8.871770 6.538283 6.445412 5.472300 1.086540 12 H 9.063586 6.318554 6.757376 5.817334 1.091604 13 H 8.891280 6.318604 6.757414 5.817371 1.091603 14 O 6.318836 4.134810 3.880450 2.907006 2.415409 15 O 6.757134 3.880064 4.803282 3.971025 2.367401 16 H 5.817044 2.906616 3.970932 3.218913 3.206187 11 12 13 14 15 11 H 0.000000 12 H 1.785771 0.000000 13 H 1.785772 1.759063 0.000000 14 O 2.572751 3.113957 3.113967 0.000000 15 O 3.288739 2.636199 2.636237 2.242253 0.000000 16 H 4.007194 3.523537 3.523584 2.297717 0.973547 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6570757 0.5547389 0.5083682 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 347.4884836306 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.04D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001970 0.000011 -0.000000 Rot= 1.000000 -0.000001 -0.000283 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347836454 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099014 -0.000016044 0.004782857 2 6 -0.000099178 0.000016805 -0.004782791 3 6 -0.000001735 -0.000004977 -0.000000553 4 1 -0.000000215 -0.000000505 0.000000014 5 1 -0.000000052 -0.000000339 0.000001527 6 1 -0.000000173 -0.000000332 -0.000001893 7 8 -0.000001194 -0.000005841 0.000018967 8 8 -0.000009462 -0.000004550 0.000012153 9 1 0.000007026 -0.000000196 0.000011617 10 6 0.000001757 0.000004766 0.000000522 11 1 0.000000220 0.000000484 -0.000000040 12 1 0.000000178 0.000000319 0.000001820 13 1 0.000000055 0.000000316 -0.000001452 14 8 0.000001288 0.000005525 -0.000019332 15 8 0.000009523 0.000004243 -0.000012008 16 1 -0.000007052 0.000000326 -0.000011408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004782857 RMS 0.000976524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003444849 RMS 0.000503059 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 47 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-04 DEPred=-1.97D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.0454D-01 2.2359D-01 Trust test= 1.00D+00 RLast= 7.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00693 0.00743 0.00744 0.01687 0.01808 Eigenvalues --- 0.02686 0.03047 0.03477 0.03576 0.03964 Eigenvalues --- 0.06446 0.06801 0.07410 0.07448 0.07557 Eigenvalues --- 0.07565 0.11474 0.11827 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22415 Eigenvalues --- 0.23665 0.26644 0.30423 0.33033 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41835 0.45084 0.52744 0.62014 0.86390 Eigenvalues --- 0.896561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55486552D-08 EMin= 6.92743970D-03 Quartic linear search produced a step of 0.00517. Iteration 1 RMS(Cart)= 0.00016287 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.59981 -0.00344 -0.00000 0.00000 0.00000 9.59981 R2 2.83748 -0.00000 0.00000 0.00002 0.00002 2.83749 R3 2.28432 -0.00039 -0.00004 0.00001 -0.00002 2.28430 R4 2.55293 -0.00025 -0.00002 -0.00002 -0.00004 2.55289 R5 2.83748 -0.00000 0.00000 0.00002 0.00002 2.83749 R6 2.28433 -0.00039 -0.00004 0.00001 -0.00002 2.28430 R7 2.55293 -0.00025 -0.00002 -0.00002 -0.00004 2.55289 R8 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R11 5.49271 -0.00065 0.00024 0.00012 0.00037 5.49307 R12 1.83973 -0.00066 -0.00006 0.00003 -0.00003 1.83970 R13 5.49344 -0.00065 0.00024 0.00013 0.00037 5.49382 R14 2.05326 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.83974 -0.00066 -0.00006 0.00003 -0.00003 1.83971 A1 2.19390 -0.00040 -0.00003 -0.00004 -0.00007 2.19383 A2 1.95614 -0.00039 -0.00003 -0.00000 -0.00004 1.95610 A3 2.13315 0.00079 0.00007 0.00004 0.00011 2.13325 A4 2.19390 -0.00040 -0.00003 -0.00004 -0.00007 2.19383 A5 1.95614 -0.00039 -0.00003 -0.00000 -0.00004 1.95610 A6 2.13314 0.00079 0.00007 0.00004 0.00011 2.13325 A7 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91386 A8 1.91559 0.00000 0.00000 0.00002 0.00002 1.91561 A9 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A10 1.92233 -0.00000 -0.00000 -0.00001 -0.00001 1.92232 A11 1.92233 0.00000 -0.00000 0.00000 0.00000 1.92233 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.28242 -0.00005 0.00001 0.00015 0.00016 2.28258 A14 1.88428 -0.00041 -0.00004 0.00003 -0.00001 1.88428 A15 1.91385 0.00000 -0.00000 0.00000 0.00000 1.91386 A16 1.91561 -0.00000 0.00000 -0.00001 -0.00001 1.91560 A17 1.91559 0.00000 0.00000 0.00002 0.00002 1.91561 A18 1.92233 0.00000 -0.00000 0.00000 0.00000 1.92233 A19 1.92233 -0.00000 -0.00000 -0.00001 -0.00001 1.92232 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.28228 -0.00005 0.00001 0.00015 0.00016 2.28244 A22 1.88429 -0.00041 -0.00004 0.00003 -0.00001 1.88428 A23 3.12490 -0.00034 -0.00004 -0.00022 -0.00026 3.12464 A24 3.12509 -0.00034 -0.00004 -0.00022 -0.00026 3.12484 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 0.00000 -0.00000 0.00001 0.00001 3.14162 D1 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00006 D2 2.11385 0.00000 -0.00000 0.00010 0.00010 2.11395 D3 -2.11393 0.00000 0.00000 0.00010 0.00010 -2.11384 D4 -3.14153 -0.00000 0.00000 -0.00012 -0.00012 3.14154 D5 -1.02764 -0.00000 -0.00000 -0.00012 -0.00012 -1.02776 D6 1.02776 -0.00000 0.00000 -0.00012 -0.00012 1.02764 D7 -3.14154 -0.00000 0.00000 -0.00012 -0.00012 3.14153 D8 -0.00006 0.00000 -0.00000 0.00012 0.00012 0.00006 D9 3.14154 0.00000 -0.00000 0.00012 0.00012 -3.14153 D10 0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D11 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00005 D12 2.11395 -0.00000 -0.00000 -0.00010 -0.00010 2.11384 D13 -2.11384 -0.00000 0.00000 -0.00010 -0.00010 -2.11394 D14 3.14154 0.00000 -0.00000 0.00012 0.00012 -3.14153 D15 -1.02776 0.00000 -0.00000 0.00013 0.00013 -1.02763 D16 1.02764 0.00000 0.00000 0.00012 0.00012 1.02777 D17 3.14153 0.00000 -0.00000 0.00012 0.00012 -3.14153 D18 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D19 -3.14154 -0.00000 0.00000 -0.00012 -0.00012 3.14153 D20 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00005 D21 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00005 D22 0.00005 -0.00000 0.00000 -0.00012 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000534 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-7.554338D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.08 -DE/DX = -0.0034 ! ! R2 R(1,10) 1.5015 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2088 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.351 -DE/DX = -0.0003 ! ! R5 R(2,3) 1.5015 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2088 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.351 -DE/DX = -0.0003 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.9066 -DE/DX = -0.0006 ! ! R12 R(8,9) 0.9735 -DE/DX = -0.0007 ! ! R13 R(9,14) 2.907 -DE/DX = -0.0006 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9735 -DE/DX = -0.0007 ! ! A1 A(10,1,14) 125.7011 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.0786 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.2203 -DE/DX = 0.0008 ! ! A4 A(3,2,7) 125.7011 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.0787 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.2202 -DE/DX = 0.0008 ! ! A7 A(2,3,4) 109.6557 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7552 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7562 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1413 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1411 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3606 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.7732 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.9614 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6557 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7562 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7553 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1411 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1413 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3606 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.7649 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.9619 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 179.0434 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 179.0547 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 179.9993 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0007 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0026 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1147 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1194 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0034 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8793 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8866 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0032 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0034 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0032 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0026 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1201 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.114 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0031 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8862 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8797 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0038 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0032 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0033 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0028 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0031 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00870662 RMS(Int)= 0.00371176 Iteration 2 RMS(Cart)= 0.00001898 RMS(Int)= 0.00371175 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00371175 Iteration 1 RMS(Cart)= 0.00242373 RMS(Int)= 0.00103457 Iteration 2 RMS(Cart)= 0.00067541 RMS(Int)= 0.00113383 Iteration 3 RMS(Cart)= 0.00018829 RMS(Int)= 0.00119259 Iteration 4 RMS(Cart)= 0.00005250 RMS(Int)= 0.00121093 Iteration 5 RMS(Cart)= 0.00001464 RMS(Int)= 0.00121619 Iteration 6 RMS(Cart)= 0.00000408 RMS(Int)= 0.00121766 Iteration 7 RMS(Cart)= 0.00000114 RMS(Int)= 0.00121808 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00121819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057083 -0.000066 -0.704366 2 6 0 0.057109 0.000057 4.404357 3 6 0 0.078461 0.000011 5.905742 4 1 0 -0.939465 -0.000001 6.285735 5 1 0 0.614582 -0.879525 6.267117 6 1 0 0.614577 0.879534 6.267151 7 8 0 -0.932845 0.000026 3.704690 8 8 0 1.300216 -0.000009 3.870010 9 1 0 1.216263 -0.000032 2.894302 10 6 0 -0.078701 0.000013 -2.205748 11 1 0 0.939159 0.000038 -2.585921 12 1 0 -0.614878 -0.879503 -2.567084 13 1 0 -0.614888 0.879556 -2.567009 14 8 0 0.932992 -0.000040 -0.004875 15 8 0 -1.300098 -0.000029 -0.169801 16 1 0 -1.215983 -0.000027 0.805896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.110000 0.000000 3 C 6.611498 1.501536 0.000000 4 H 7.045574 2.129023 1.086540 0.000000 5 H 7.058765 2.134084 1.091605 1.785769 0.000000 6 H 7.058816 2.134070 1.091603 1.785770 1.759059 7 O 4.495191 1.212247 2.422265 2.581053 3.119963 8 O 4.771496 1.353087 2.374214 3.294222 2.643817 9 H 3.817305 1.903656 3.219218 4.018580 3.537147 10 C 1.501537 6.611500 8.113012 8.534998 8.546559 11 H 2.129024 7.045708 8.535170 9.068379 8.902542 12 H 2.134071 7.058766 8.546522 8.902318 8.919343 13 H 2.134085 7.058686 8.546452 8.902249 9.091081 14 O 1.212245 4.495387 5.972070 6.563373 6.341354 15 O 1.353088 4.771261 6.229980 6.465601 6.772993 16 H 1.903665 3.817026 5.261560 5.486811 5.826613 6 7 8 9 10 6 H 0.000000 7 O 3.119977 0.000000 8 O 2.643858 2.239172 0.000000 9 H 3.537199 2.296823 0.979313 0.000000 10 C 8.546591 5.971838 6.230268 5.261885 0.000000 11 H 8.902570 6.563245 6.466019 5.487223 1.086540 12 H 9.091176 6.341122 6.773276 5.826944 1.091603 13 H 8.919304 6.341047 6.773217 5.826895 1.091605 14 O 6.341400 4.152376 3.892247 2.912983 2.422264 15 O 6.773032 3.891858 4.804342 3.964946 2.374214 16 H 5.826653 2.912589 3.964852 3.205816 3.219225 11 12 13 14 15 11 H 0.000000 12 H 1.785771 0.000000 13 H 1.785769 1.759059 0.000000 14 O 2.581053 3.119979 3.119960 0.000000 15 O 3.294224 2.643855 2.643821 2.239173 0.000000 16 H 4.018589 3.537202 3.537155 2.296833 0.979316 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6717368 0.5505130 0.5049334 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 346.7517950978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.08D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001162 -0.000040 -0.000000 Rot= 1.000000 0.000005 0.000166 0.000006 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347375745 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002089900 0.000017554 0.012289882 2 6 -0.002090424 -0.000018222 -0.012290376 3 6 0.000150251 0.000005330 -0.000717344 4 1 -0.000020878 0.000000550 -0.000098720 5 1 -0.000006744 -0.000014544 -0.000072621 6 1 -0.000006620 0.000015248 -0.000068944 7 8 0.002547455 0.000006327 0.004779733 8 8 -0.000017898 0.000004620 -0.002038471 9 1 -0.000618973 0.000000635 0.005775938 10 6 -0.000150326 -0.000005187 0.000717375 11 1 0.000020911 -0.000000541 0.000098722 12 1 0.000006641 -0.000015230 0.000068974 13 1 0.000006755 0.000014529 0.000072570 14 8 -0.002546753 -0.000006152 -0.004778826 15 8 0.000018657 -0.000004659 0.002039082 16 1 0.000618045 -0.000000257 -0.005776975 ------------------------------------------------------------------- Cartesian Forces: Max 0.012290376 RMS 0.003049662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008291699 RMS 0.001528115 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00687 0.00743 0.00744 0.01673 0.01804 Eigenvalues --- 0.02684 0.03036 0.03472 0.03575 0.03963 Eigenvalues --- 0.06440 0.06785 0.07409 0.07448 0.07557 Eigenvalues --- 0.07564 0.11472 0.11827 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22416 Eigenvalues --- 0.23658 0.26639 0.30422 0.33031 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41846 0.45080 0.52715 0.62027 0.86339 Eigenvalues --- 0.896581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.91667847D-04 EMin= 6.86812583D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00908654 RMS(Int)= 0.00002433 Iteration 2 RMS(Cart)= 0.00003377 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.65650 -0.00829 0.00000 0.00000 -0.00000 9.65650 R2 2.83749 -0.00096 0.00000 0.00008 0.00008 2.83758 R3 2.29081 -0.00376 0.00000 -0.00682 -0.00681 2.28400 R4 2.55697 -0.00141 0.00000 -0.00370 -0.00369 2.55327 R5 2.83749 -0.00096 0.00000 0.00008 0.00008 2.83758 R6 2.29081 -0.00376 0.00000 -0.00682 -0.00681 2.28400 R7 2.55696 -0.00141 0.00000 -0.00369 -0.00369 2.55327 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R11 5.50400 0.00178 0.00000 0.04725 0.04726 5.55126 R12 1.85063 -0.00392 0.00000 -0.01120 -0.01119 1.83945 R13 5.50474 0.00178 0.00000 0.04730 0.04731 5.55205 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06283 R16 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R17 1.85064 -0.00392 0.00000 -0.01120 -0.01119 1.83945 A1 2.20027 -0.00058 0.00000 -0.00622 -0.00621 2.19406 A2 1.96254 -0.00088 0.00000 -0.00674 -0.00673 1.95581 A3 2.12037 0.00147 0.00000 0.01296 0.01294 2.13331 A4 2.20027 -0.00058 0.00000 -0.00622 -0.00621 2.19406 A5 1.96255 -0.00088 0.00000 -0.00674 -0.00673 1.95581 A6 2.12037 0.00147 0.00000 0.01296 0.01294 2.13331 A7 1.91386 -0.00012 0.00000 -0.00004 -0.00004 1.91382 A8 1.91561 -0.00007 0.00000 0.00001 0.00001 1.91563 A9 1.91560 -0.00006 0.00000 0.00005 0.00005 1.91564 A10 1.92232 0.00008 0.00000 -0.00001 -0.00001 1.92231 A11 1.92233 0.00008 0.00000 -0.00002 -0.00002 1.92231 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.28342 -0.00027 0.00000 0.00115 0.00115 2.28457 A14 1.89093 -0.00154 0.00000 -0.00722 -0.00721 1.88372 A15 1.91386 -0.00012 0.00000 -0.00004 -0.00004 1.91382 A16 1.91560 -0.00006 0.00000 0.00005 0.00005 1.91564 A17 1.91561 -0.00006 0.00000 0.00001 0.00001 1.91563 A18 1.92233 0.00008 0.00000 -0.00002 -0.00002 1.92231 A19 1.92232 0.00008 0.00000 -0.00001 -0.00001 1.92231 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.28327 -0.00027 0.00000 0.00114 0.00114 2.28441 A22 1.89094 -0.00154 0.00000 -0.00722 -0.00722 1.88373 A23 3.13003 0.00035 0.00000 -0.00689 -0.00688 3.12315 A24 3.13023 0.00035 0.00000 -0.00687 -0.00687 3.12336 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00006 -0.00000 0.00000 -0.00009 -0.00009 -0.00003 D2 2.11395 -0.00001 0.00000 -0.00011 -0.00011 2.11384 D3 -2.11384 0.00001 0.00000 -0.00006 -0.00006 -2.11390 D4 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14155 D5 -1.02776 -0.00001 0.00000 0.00008 0.00008 -1.02768 D6 1.02764 0.00001 0.00000 0.00013 0.00013 1.02777 D7 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14155 D8 0.00006 -0.00000 0.00000 -0.00010 -0.00011 -0.00005 D9 -3.14153 -0.00000 0.00000 -0.00010 -0.00010 3.14155 D10 -0.00005 0.00000 0.00000 0.00008 0.00008 0.00003 D11 -0.00005 0.00000 0.00000 0.00010 0.00010 0.00004 D12 2.11384 -0.00001 0.00000 0.00007 0.00007 2.11391 D13 -2.11394 0.00001 0.00000 0.00011 0.00011 -2.11383 D14 -3.14153 -0.00000 0.00000 -0.00010 -0.00010 3.14155 D15 -1.02763 -0.00001 0.00000 -0.00014 -0.00013 -1.02776 D16 1.02777 0.00001 0.00000 -0.00009 -0.00009 1.02768 D17 -3.14153 -0.00000 0.00000 -0.00011 -0.00011 3.14155 D18 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 D19 3.14153 0.00000 0.00000 0.00010 0.00010 -3.14155 D20 0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00004 D21 0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00004 D22 -0.00007 0.00000 0.00000 0.00011 0.00011 0.00004 Item Value Threshold Converged? Maximum Force 0.003375 0.000450 NO RMS Force 0.000939 0.000300 NO Maximum Displacement 0.034528 0.001800 NO RMS Displacement 0.009098 0.001200 NO Predicted change in Energy=-1.968419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061597 0.000038 -0.704262 2 6 0 0.061630 -0.000045 4.404251 3 6 0 0.078722 0.000007 5.905735 4 1 0 -0.940295 0.000020 6.282797 5 1 0 0.613784 -0.879516 6.268702 6 1 0 0.613787 0.879549 6.268655 7 8 0 -0.927727 -0.000027 3.709999 8 8 0 1.307992 -0.000015 3.882577 9 1 0 1.226830 -0.000014 2.912573 10 6 0 -0.078973 0.000004 -2.205743 11 1 0 0.939973 -0.000009 -2.582999 12 1 0 -0.614111 -0.879531 -2.568573 13 1 0 -0.614100 0.879534 -2.568599 14 8 0 0.927892 0.000016 -0.010199 15 8 0 -1.307862 0.000001 -0.182355 16 1 0 -1.226526 -0.000011 0.787636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.109999 0.000000 3 C 6.611486 1.501581 0.000000 4 H 7.042095 2.129035 1.086541 0.000000 5 H 7.060593 2.134132 1.091603 1.785762 0.000000 6 H 7.060542 2.134142 1.091604 1.785761 1.759065 7 O 4.498432 1.208641 2.415407 2.572828 3.113955 8 O 4.786947 1.351134 2.367335 3.288747 2.636103 9 H 3.839471 1.892827 3.205802 4.006849 3.523202 10 C 1.501582 6.611490 8.113010 8.532127 8.548081 11 H 2.129036 7.042240 8.532312 9.062988 8.901266 12 H 2.134143 7.060481 8.547953 8.900942 8.922172 13 H 2.134133 7.060517 8.547976 8.900964 9.093945 14 O 1.208640 4.498641 5.976567 6.564443 6.347978 15 O 1.351135 4.786696 6.243993 6.475592 6.788402 16 H 1.892834 3.839174 5.281913 5.502611 5.848278 6 7 8 9 10 6 H 0.000000 7 O 3.113942 0.000000 8 O 2.636081 2.242371 0.000000 9 H 3.523171 2.297391 0.973393 0.000000 10 C 8.548037 5.976320 6.244302 5.282261 0.000000 11 H 8.901224 6.564307 6.476041 5.503054 1.086541 12 H 9.093882 6.347626 6.788620 5.848554 1.091604 13 H 8.922150 6.347660 6.788646 5.848579 1.091603 14 O 6.347932 4.157306 3.911288 2.938019 2.415407 15 O 6.788362 3.910872 4.833876 4.000405 2.367334 16 H 5.848243 2.937600 4.000305 3.245661 3.205806 11 12 13 14 15 11 H 0.000000 12 H 1.785761 0.000000 13 H 1.785761 1.759065 0.000000 14 O 2.572829 3.113945 3.113953 0.000000 15 O 3.288747 2.636078 2.636104 2.242372 0.000000 16 H 4.006856 3.523172 3.523205 2.297402 0.973394 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6560868 0.5490246 0.5035573 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 346.8577818881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.10D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001976 0.000036 -0.000000 Rot= 1.000000 -0.000005 -0.000283 -0.000005 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347573051 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099537 -0.000011852 0.004596625 2 6 -0.000099707 0.000012407 -0.004596579 3 6 -0.000001659 -0.000003668 -0.000000733 4 1 -0.000000174 -0.000000381 0.000000007 5 1 -0.000000029 -0.000000263 0.000001176 6 1 -0.000000113 -0.000000254 -0.000001438 7 8 -0.000000445 -0.000004307 0.000019428 8 8 -0.000008618 -0.000003365 0.000010958 9 1 0.000006627 -0.000000127 0.000012742 10 6 0.000001685 0.000003517 0.000000700 11 1 0.000000178 0.000000365 -0.000000032 12 1 0.000000118 0.000000245 0.000001385 13 1 0.000000032 0.000000245 -0.000001120 14 8 0.000000521 0.000004077 -0.000019804 15 8 0.000008682 0.000003135 -0.000010853 16 1 -0.000006636 0.000000226 -0.000012462 ------------------------------------------------------------------- Cartesian Forces: Max 0.004596625 RMS 0.000938520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003311911 RMS 0.000483555 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 48 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.97D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.45D-02 DXNew= 5.0454D-01 2.2343D-01 Trust test= 1.00D+00 RLast= 7.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00689 0.00743 0.00744 0.01687 0.01806 Eigenvalues --- 0.02689 0.03048 0.03469 0.03576 0.03964 Eigenvalues --- 0.06463 0.06816 0.07410 0.07449 0.07557 Eigenvalues --- 0.07565 0.11482 0.11828 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22417 Eigenvalues --- 0.23672 0.26648 0.30425 0.33033 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41854 0.45084 0.52764 0.62024 0.86403 Eigenvalues --- 0.896631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.26391570D-08 EMin= 6.88874795D-03 Quartic linear search produced a step of 0.00523. Iteration 1 RMS(Cart)= 0.00015797 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.65650 -0.00331 -0.00000 0.00000 0.00000 9.65650 R2 2.83758 -0.00000 0.00000 0.00002 0.00002 2.83759 R3 2.28400 -0.00038 -0.00004 0.00001 -0.00003 2.28397 R4 2.55327 -0.00024 -0.00002 -0.00002 -0.00004 2.55324 R5 2.83758 -0.00000 0.00000 0.00002 0.00002 2.83759 R6 2.28400 -0.00038 -0.00004 0.00001 -0.00003 2.28398 R7 2.55327 -0.00024 -0.00002 -0.00002 -0.00004 2.55323 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R10 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R11 5.55126 -0.00062 0.00025 0.00012 0.00037 5.55163 R12 1.83945 -0.00063 -0.00006 0.00003 -0.00003 1.83941 R13 5.55205 -0.00062 0.00025 0.00013 0.00037 5.55243 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05326 R15 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06283 R17 1.83945 -0.00063 -0.00006 0.00003 -0.00003 1.83942 A1 2.19406 -0.00038 -0.00003 -0.00003 -0.00007 2.19399 A2 1.95581 -0.00038 -0.00004 -0.00000 -0.00004 1.95577 A3 2.13331 0.00076 0.00007 0.00004 0.00010 2.13342 A4 2.19406 -0.00038 -0.00003 -0.00003 -0.00007 2.19399 A5 1.95581 -0.00038 -0.00004 -0.00000 -0.00004 1.95578 A6 2.13331 0.00076 0.00007 0.00004 0.00011 2.13342 A7 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A8 1.91563 0.00000 0.00000 0.00002 0.00002 1.91565 A9 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A10 1.92231 -0.00000 -0.00000 -0.00001 -0.00001 1.92230 A11 1.92231 0.00000 -0.00000 -0.00000 -0.00000 1.92231 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.28457 -0.00004 0.00001 0.00015 0.00016 2.28472 A14 1.88372 -0.00039 -0.00004 0.00003 -0.00001 1.88371 A15 1.91382 0.00000 -0.00000 0.00000 0.00000 1.91382 A16 1.91564 -0.00000 0.00000 -0.00001 -0.00001 1.91563 A17 1.91563 0.00000 0.00000 0.00002 0.00002 1.91565 A18 1.92231 0.00000 -0.00000 -0.00000 -0.00000 1.92231 A19 1.92231 -0.00000 -0.00000 -0.00001 -0.00001 1.92230 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.28441 -0.00004 0.00001 0.00015 0.00016 2.28457 A22 1.88373 -0.00039 -0.00004 0.00003 -0.00001 1.88372 A23 3.12315 -0.00033 -0.00004 -0.00022 -0.00025 3.12289 A24 3.12336 -0.00033 -0.00004 -0.00022 -0.00025 3.12311 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14160 0.00000 -0.00000 0.00001 0.00001 3.14162 D1 -0.00003 0.00000 -0.00000 0.00008 0.00008 0.00004 D2 2.11384 0.00000 -0.00000 0.00007 0.00007 2.11391 D3 -2.11390 0.00000 -0.00000 0.00007 0.00007 -2.11383 D4 -3.14155 -0.00000 0.00000 -0.00009 -0.00009 3.14155 D5 -1.02768 -0.00000 0.00000 -0.00009 -0.00009 -1.02777 D6 1.02777 -0.00000 0.00000 -0.00009 -0.00009 1.02768 D7 -3.14155 -0.00000 0.00000 -0.00009 -0.00009 3.14154 D8 -0.00005 0.00000 -0.00000 0.00009 0.00009 0.00004 D9 3.14155 0.00000 -0.00000 0.00009 0.00009 -3.14155 D10 0.00003 -0.00000 0.00000 -0.00007 -0.00007 -0.00004 D11 0.00004 -0.00000 0.00000 -0.00008 -0.00008 -0.00004 D12 2.11391 -0.00000 0.00000 -0.00007 -0.00007 2.11383 D13 -2.11383 -0.00000 0.00000 -0.00008 -0.00008 -2.11391 D14 3.14155 0.00000 -0.00000 0.00009 0.00009 -3.14154 D15 -1.02776 0.00000 -0.00000 0.00010 0.00009 -1.02767 D16 1.02768 0.00000 -0.00000 0.00009 0.00009 1.02777 D17 3.14155 0.00000 -0.00000 0.00009 0.00009 -3.14155 D18 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D19 -3.14155 -0.00000 0.00000 -0.00009 -0.00009 3.14154 D20 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00004 D21 -0.00004 0.00000 -0.00000 0.00007 0.00007 0.00003 D22 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-6.452931D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.11 -DE/DX = -0.0033 ! ! R2 R(1,10) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2086 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3511 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2086 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3511 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.9376 -DE/DX = -0.0006 ! ! R12 R(8,9) 0.9734 -DE/DX = -0.0006 ! ! R13 R(9,14) 2.938 -DE/DX = -0.0006 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9734 -DE/DX = -0.0006 ! ! A1 A(10,1,14) 125.7103 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.0598 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.2299 -DE/DX = 0.0008 ! ! A4 A(3,2,7) 125.7103 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.0599 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.2298 -DE/DX = 0.0008 ! ! A7 A(2,3,4) 109.6536 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7574 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7581 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1403 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1401 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3607 -DE/DX = 0.0 ! ! A13 A(2,7,16) 130.896 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.9292 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6536 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7582 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7574 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1401 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1402 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3607 -DE/DX = 0.0 ! ! A21 A(1,14,9) 130.8871 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.9297 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 178.9431 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.9552 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 179.9995 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0006 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0019 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.114 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1175 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0025 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8816 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8869 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0022 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0026 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0023 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0019 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0024 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1181 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1135 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0022 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8866 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8819 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0027 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0024 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0024 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0021 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0023 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00872127 RMS(Int)= 0.00370997 Iteration 2 RMS(Cart)= 0.00001925 RMS(Int)= 0.00370996 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00370996 Iteration 1 RMS(Cart)= 0.00242540 RMS(Int)= 0.00103308 Iteration 2 RMS(Cart)= 0.00067523 RMS(Int)= 0.00113214 Iteration 3 RMS(Cart)= 0.00018806 RMS(Int)= 0.00119073 Iteration 4 RMS(Cart)= 0.00005238 RMS(Int)= 0.00120900 Iteration 5 RMS(Cart)= 0.00001459 RMS(Int)= 0.00121423 Iteration 6 RMS(Cart)= 0.00000406 RMS(Int)= 0.00121569 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00121610 Iteration 8 RMS(Cart)= 0.00000032 RMS(Int)= 0.00121622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059302 -0.000051 -0.719321 2 6 0 0.059335 0.000042 4.419309 3 6 0 0.079546 0.000010 5.920763 4 1 0 -0.938684 0.000003 6.299944 5 1 0 0.615364 -0.879525 6.282589 6 1 0 0.615362 0.879535 6.282612 7 8 0 -0.929838 0.000020 3.718832 8 8 0 1.303184 -0.000009 3.886254 9 1 0 1.219763 -0.000029 2.910662 10 6 0 -0.079798 0.000012 -2.220772 11 1 0 0.938360 0.000032 -2.600147 12 1 0 -0.615679 -0.879508 -2.582538 13 1 0 -0.615688 0.879552 -2.582478 14 8 0 0.930002 -0.000033 -0.019032 15 8 0 -1.303052 -0.000025 -0.186031 16 1 0 -1.219456 -0.000025 0.789548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.140000 0.000000 3 C 6.641535 1.501589 0.000000 4 H 7.074136 2.129044 1.086541 0.000000 5 H 7.089104 2.134155 1.091605 1.785759 0.000000 6 H 7.089140 2.134145 1.091604 1.785760 1.759061 7 O 4.522724 1.212077 2.422263 2.581128 3.119952 8 O 4.802884 1.353259 2.374135 3.294218 2.643684 9 H 3.848738 1.903315 3.218819 4.018224 3.536764 10 C 1.501590 6.641538 8.143093 8.563894 8.576945 11 H 2.129045 7.074281 8.564079 9.095873 8.932018 12 H 2.134146 7.089084 8.576888 8.931762 8.950192 13 H 2.134156 7.089021 8.576832 8.931705 9.121363 14 O 1.212075 4.522935 6.000370 6.589496 6.370474 15 O 1.353260 4.802631 6.261351 6.496202 6.804182 16 H 1.903325 3.848437 5.293087 5.517545 5.857780 6 7 8 9 10 6 H 0.000000 7 O 3.119962 0.000000 8 O 2.643715 2.239290 0.000000 9 H 3.536804 2.296502 0.979152 0.000000 10 C 8.576966 6.000121 6.261661 5.293437 0.000000 11 H 8.932035 6.589359 6.496652 5.517989 1.086541 12 H 9.121436 6.370206 6.804471 5.858121 1.091604 13 H 8.950157 6.370147 6.804425 5.858083 1.091605 14 O 6.370507 4.175001 3.923077 2.943989 2.422262 15 O 6.804211 3.922658 4.834871 3.994259 2.374135 16 H 5.857810 2.943566 3.994158 3.232478 3.218827 11 12 13 14 15 11 H 0.000000 12 H 1.785760 0.000000 13 H 1.785759 1.759061 0.000000 14 O 2.581128 3.119963 3.119949 0.000000 15 O 3.294219 2.643713 2.643687 2.239291 0.000000 16 H 4.018234 3.536807 3.536772 2.296513 0.979155 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6707557 0.5448640 0.5001695 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 346.1255134339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.13D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001178 -0.000031 -0.000000 Rot= 1.000000 0.000004 0.000168 0.000005 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347123130 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002094252 0.000013039 0.012103358 2 6 -0.002094805 -0.000013496 -0.012103938 3 6 0.000150039 0.000003940 -0.000717136 4 1 -0.000020702 0.000000405 -0.000098558 5 1 -0.000006654 -0.000014628 -0.000072135 6 1 -0.000006552 0.000015159 -0.000069420 7 8 0.002550165 0.000004675 0.004785880 8 8 -0.000011291 0.000003386 -0.002042837 9 1 -0.000624137 0.000000514 0.005774734 10 6 -0.000150111 -0.000003857 0.000717167 11 1 0.000020735 -0.000000402 0.000098562 12 1 0.000006574 -0.000015142 0.000069431 13 1 0.000006668 0.000014608 0.000072105 14 8 -0.002549443 -0.000004566 -0.004784880 15 8 0.000012111 -0.000003453 0.002043447 16 1 0.000623150 -0.000000185 -0.005775779 ------------------------------------------------------------------- Cartesian Forces: Max 0.012103938 RMS 0.003019116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008154738 RMS 0.001512626 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00683 0.00743 0.00744 0.01674 0.01802 Eigenvalues --- 0.02687 0.03036 0.03464 0.03575 0.03963 Eigenvalues --- 0.06457 0.06800 0.07410 0.07449 0.07557 Eigenvalues --- 0.07564 0.11481 0.11828 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22419 Eigenvalues --- 0.23664 0.26643 0.30424 0.33032 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41865 0.45080 0.52735 0.62036 0.86353 Eigenvalues --- 0.896651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90825564D-04 EMin= 6.82967301D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00909768 RMS(Int)= 0.00002428 Iteration 2 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00815 0.00000 0.00000 -0.00000 9.71319 R2 2.83759 -0.00096 0.00000 0.00008 0.00008 2.83767 R3 2.29049 -0.00375 0.00000 -0.00681 -0.00680 2.28369 R4 2.55729 -0.00140 0.00000 -0.00369 -0.00368 2.55361 R5 2.83759 -0.00096 0.00000 0.00008 0.00008 2.83767 R6 2.29049 -0.00375 0.00000 -0.00681 -0.00680 2.28369 R7 2.55729 -0.00140 0.00000 -0.00369 -0.00368 2.55361 R8 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R11 5.56253 0.00180 0.00000 0.04722 0.04723 5.60977 R12 1.85033 -0.00390 0.00000 -0.01117 -0.01116 1.83917 R13 5.56333 0.00180 0.00000 0.04727 0.04729 5.61062 R14 2.05326 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R17 1.85033 -0.00390 0.00000 -0.01117 -0.01116 1.83918 A1 2.20043 -0.00057 0.00000 -0.00622 -0.00622 2.19421 A2 1.96221 -0.00087 0.00000 -0.00672 -0.00671 1.95550 A3 2.12055 0.00144 0.00000 0.01294 0.01293 2.13348 A4 2.20043 -0.00057 0.00000 -0.00622 -0.00622 2.19421 A5 1.96221 -0.00087 0.00000 -0.00672 -0.00671 1.95550 A6 2.12055 0.00144 0.00000 0.01294 0.01293 2.13347 A7 1.91382 -0.00012 0.00000 -0.00004 -0.00004 1.91378 A8 1.91565 -0.00006 0.00000 0.00003 0.00003 1.91568 A9 1.91563 -0.00006 0.00000 0.00003 0.00003 1.91566 A10 1.92230 0.00008 0.00000 -0.00001 -0.00001 1.92229 A11 1.92231 0.00008 0.00000 -0.00001 -0.00001 1.92229 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.28552 -0.00028 0.00000 0.00115 0.00115 2.28666 A14 1.89037 -0.00153 0.00000 -0.00720 -0.00719 1.88318 A15 1.91382 -0.00012 0.00000 -0.00004 -0.00004 1.91378 A16 1.91563 -0.00006 0.00000 0.00003 0.00003 1.91566 A17 1.91565 -0.00006 0.00000 0.00003 0.00003 1.91568 A18 1.92231 0.00008 0.00000 -0.00001 -0.00001 1.92229 A19 1.92230 0.00008 0.00000 -0.00001 -0.00001 1.92229 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.28536 -0.00028 0.00000 0.00113 0.00113 2.28650 A22 1.89038 -0.00153 0.00000 -0.00720 -0.00720 1.88318 A23 3.12831 0.00037 0.00000 -0.00689 -0.00688 3.12143 A24 3.12852 0.00037 0.00000 -0.00687 -0.00687 3.12166 A25 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 A26 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14160 D1 0.00004 -0.00000 0.00000 0.00001 0.00001 0.00006 D2 2.11391 -0.00001 0.00000 -0.00001 -0.00001 2.11390 D3 -2.11383 0.00001 0.00000 0.00004 0.00004 -2.11379 D4 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D5 -1.02777 -0.00001 0.00000 -0.00004 -0.00004 -1.02781 D6 1.02768 0.00001 0.00000 0.00001 0.00001 1.02768 D7 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14152 D8 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 D9 -3.14155 -0.00000 0.00000 0.00001 0.00001 -3.14153 D10 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D11 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D12 2.11383 -0.00001 0.00000 -0.00004 -0.00004 2.11380 D13 -2.11391 0.00001 0.00000 0.00001 0.00001 -2.11390 D14 -3.14154 -0.00000 0.00000 0.00002 0.00002 -3.14153 D15 -1.02767 -0.00001 0.00000 -0.00001 -0.00001 -1.02768 D16 1.02777 0.00001 0.00000 0.00004 0.00004 1.02782 D17 -3.14155 -0.00000 0.00000 0.00002 0.00002 -3.14153 D18 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D19 3.14155 0.00000 0.00000 -0.00002 -0.00002 3.14153 D20 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00005 D21 0.00003 -0.00000 0.00000 0.00003 0.00003 0.00006 D22 -0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00005 Item Value Threshold Converged? Maximum Force 0.003372 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.034515 0.001800 NO RMS Displacement 0.009109 0.001200 NO Predicted change in Energy=-1.964200D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063840 -0.000064 -0.719213 2 6 0 0.063881 0.000064 4.419199 3 6 0 0.079788 0.000000 5.920747 4 1 0 -0.939540 -0.000020 6.296970 5 1 0 0.614546 -0.879541 6.284121 6 1 0 0.614534 0.879525 6.284176 7 8 0 -0.924686 0.000035 3.724110 8 8 0 1.310982 0.000009 3.898832 9 1 0 1.230374 -0.000004 2.928927 10 6 0 -0.080053 0.000004 -2.220758 11 1 0 0.939199 0.000020 -2.597189 12 1 0 -0.614878 -0.879517 -2.584082 13 1 0 -0.614880 0.879550 -2.584020 14 8 0 0.924869 -0.000040 -0.024325 15 8 0 -1.310836 -0.000014 -0.198595 16 1 0 -1.230042 -0.000006 0.771296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.139999 0.000000 3 C 6.641513 1.501632 0.000000 4 H 7.070620 2.129055 1.086542 0.000000 5 H 7.090866 2.134214 1.091605 1.785751 0.000000 6 H 7.090932 2.134200 1.091603 1.785752 1.759067 7 O 4.525944 1.208477 2.415405 2.572903 3.113928 8 O 4.818347 1.351311 2.367272 3.288755 2.635951 9 H 3.870906 1.892516 3.205438 4.006524 3.522805 10 C 1.501633 6.641517 8.143073 8.560981 8.578405 11 H 2.129056 7.070776 8.561180 9.090418 8.930660 12 H 2.134201 7.090862 8.578358 8.930397 8.953017 13 H 2.134215 7.090790 8.578300 8.930343 9.124134 14 O 1.208476 4.526169 6.004835 6.590507 6.377015 15 O 1.351311 4.818077 6.275362 6.506167 6.819551 16 H 1.892523 3.870586 5.313426 5.533305 5.879399 6 7 8 9 10 6 H 0.000000 7 O 3.113943 0.000000 8 O 2.635992 2.242485 0.000000 9 H 3.522858 2.297085 0.973249 0.000000 10 C 8.578456 6.004570 6.275696 5.313800 0.000000 11 H 8.930709 6.590362 6.506651 5.533781 1.086542 12 H 9.124236 6.376745 6.819873 5.879776 1.091604 13 H 8.953009 6.376679 6.819817 5.879725 1.091605 14 O 6.377078 4.179906 3.942112 2.969012 2.415405 15 O 6.819601 3.941665 4.864446 4.029782 2.367271 16 H 5.879446 2.968561 4.029675 3.272464 3.205442 11 12 13 14 15 11 H 0.000000 12 H 1.785752 0.000000 13 H 1.785751 1.759067 0.000000 14 O 2.572903 3.113945 3.113927 0.000000 15 O 3.288755 2.635988 2.635952 2.242486 0.000000 16 H 4.006531 3.522858 3.522810 2.297096 0.973250 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6551228 0.5433960 0.4988108 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 346.2349468386 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.15D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001979 0.000000 -0.000000 Rot= 1.000000 0.000001 -0.000284 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347320031 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099856 0.000017617 0.004417158 2 6 -0.000100032 -0.000018430 -0.004417175 3 6 -0.000001570 0.000005474 -0.000000902 4 1 -0.000000141 0.000000555 0.000000002 5 1 -0.000000102 0.000000359 -0.000001951 6 1 0.000000030 0.000000370 0.000001802 7 8 0.000000242 0.000006375 0.000020018 8 8 -0.000007787 0.000004919 0.000009954 9 1 0.000006337 0.000000310 0.000013918 10 6 0.000001615 -0.000005226 0.000000858 11 1 0.000000147 -0.000000531 -0.000000035 12 1 -0.000000021 -0.000000351 -0.000001717 13 1 0.000000103 -0.000000351 0.000001870 14 8 -0.000000197 -0.000006104 -0.000020399 15 8 0.000007872 -0.000004729 -0.000009867 16 1 -0.000006351 -0.000000257 -0.000013534 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417175 RMS 0.000901909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003183690 RMS 0.000464749 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 49 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.0454D-01 2.2325D-01 Trust test= 1.00D+00 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00685 0.00743 0.00744 0.01688 0.01804 Eigenvalues --- 0.02693 0.03048 0.03462 0.03576 0.03964 Eigenvalues --- 0.06480 0.06831 0.07410 0.07449 0.07556 Eigenvalues --- 0.07565 0.11490 0.11829 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22420 Eigenvalues --- 0.23678 0.26652 0.30427 0.33034 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41871 0.45084 0.52784 0.62034 0.86416 Eigenvalues --- 0.896691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56560156D-08 EMin= 6.85075320D-03 Quartic linear search produced a step of 0.00535. Iteration 1 RMS(Cart)= 0.00016591 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.71319 -0.00318 -0.00000 0.00000 0.00000 9.71319 R2 2.83767 -0.00000 0.00000 0.00002 0.00002 2.83769 R3 2.28369 -0.00036 -0.00004 0.00001 -0.00003 2.28366 R4 2.55361 -0.00023 -0.00002 -0.00002 -0.00004 2.55357 R5 2.83767 -0.00000 0.00000 0.00002 0.00002 2.83769 R6 2.28369 -0.00036 -0.00004 0.00001 -0.00003 2.28366 R7 2.55361 -0.00023 -0.00002 -0.00002 -0.00004 2.55357 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R11 5.60977 -0.00059 0.00025 0.00012 0.00037 5.61014 R12 1.83917 -0.00061 -0.00006 0.00002 -0.00004 1.83914 R13 5.61062 -0.00059 0.00025 0.00013 0.00038 5.61100 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R16 2.06283 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R17 1.83918 -0.00061 -0.00006 0.00003 -0.00003 1.83914 A1 2.19421 -0.00037 -0.00003 -0.00003 -0.00007 2.19415 A2 1.95550 -0.00036 -0.00004 -0.00000 -0.00004 1.95546 A3 2.13348 0.00073 0.00007 0.00004 0.00010 2.13358 A4 2.19421 -0.00037 -0.00003 -0.00003 -0.00007 2.19415 A5 1.95550 -0.00036 -0.00004 -0.00000 -0.00004 1.95546 A6 2.13347 0.00073 0.00007 0.00004 0.00011 2.13358 A7 1.91378 0.00000 -0.00000 0.00000 0.00000 1.91378 A8 1.91568 -0.00000 0.00000 -0.00001 -0.00001 1.91567 A9 1.91566 0.00000 0.00000 0.00003 0.00003 1.91569 A10 1.92229 0.00000 -0.00000 0.00000 0.00000 1.92229 A11 1.92229 -0.00000 -0.00000 -0.00001 -0.00001 1.92229 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.28666 -0.00004 0.00001 0.00015 0.00016 2.28682 A14 1.88318 -0.00038 -0.00004 0.00003 -0.00001 1.88317 A15 1.91378 0.00000 -0.00000 0.00000 0.00000 1.91378 A16 1.91566 0.00000 0.00000 0.00002 0.00002 1.91569 A17 1.91568 -0.00000 0.00000 -0.00001 -0.00001 1.91567 A18 1.92229 -0.00000 -0.00000 -0.00001 -0.00001 1.92229 A19 1.92229 0.00000 -0.00000 0.00000 0.00000 1.92229 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.28650 -0.00004 0.00001 0.00015 0.00016 2.28665 A22 1.88318 -0.00038 -0.00004 0.00003 -0.00001 1.88317 A23 3.12143 -0.00032 -0.00004 -0.00022 -0.00025 3.12118 A24 3.12166 -0.00032 -0.00004 -0.00021 -0.00025 3.12141 A25 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 A26 3.14160 -0.00000 -0.00000 0.00001 0.00001 3.14161 D1 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D2 2.11390 -0.00000 -0.00000 -0.00011 -0.00011 2.11380 D3 -2.11379 -0.00000 0.00000 -0.00011 -0.00011 -2.11390 D4 3.14153 0.00000 -0.00000 0.00013 0.00013 -3.14153 D5 -1.02781 0.00000 -0.00000 0.00013 0.00013 -1.02767 D6 1.02768 0.00000 0.00000 0.00013 0.00013 1.02782 D7 3.14152 0.00000 -0.00000 0.00013 0.00013 -3.14153 D8 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D9 -3.14153 -0.00000 0.00000 -0.00012 -0.00012 3.14153 D10 -0.00005 0.00000 -0.00000 0.00011 0.00011 0.00006 D11 -0.00005 0.00000 -0.00000 0.00012 0.00012 0.00007 D12 2.11380 0.00000 -0.00000 0.00011 0.00011 2.11391 D13 -2.11390 0.00000 0.00000 0.00011 0.00011 -2.11379 D14 -3.14153 -0.00000 0.00000 -0.00013 -0.00013 3.14153 D15 -1.02768 -0.00000 -0.00000 -0.00014 -0.00014 -1.02781 D16 1.02782 -0.00000 0.00000 -0.00014 -0.00014 1.02767 D17 -3.14153 -0.00000 0.00000 -0.00014 -0.00014 3.14152 D18 -0.00007 0.00000 -0.00000 0.00014 0.00014 0.00007 D19 3.14153 0.00000 -0.00000 0.00013 0.00013 -3.14153 D20 0.00005 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D21 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00008 D22 -0.00005 0.00000 -0.00000 0.00011 0.00011 0.00005 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000531 0.001800 YES RMS Displacement 0.000166 0.001200 YES Predicted change in Energy=-8.434997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.14 -DE/DX = -0.0032 ! ! R2 R(1,10) 1.5016 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2085 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3513 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5016 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2085 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3513 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.9686 -DE/DX = -0.0006 ! ! R12 R(8,9) 0.9732 -DE/DX = -0.0006 ! ! R13 R(9,14) 2.969 -DE/DX = -0.0006 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9732 -DE/DX = -0.0006 ! ! A1 A(10,1,14) 125.7191 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.0418 -DE/DX = -0.0004 ! ! A3 A(14,1,15) 122.2391 -DE/DX = 0.0007 ! ! A4 A(3,2,7) 125.7191 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.042 -DE/DX = -0.0004 ! ! A6 A(7,2,8) 122.2389 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 109.6516 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7603 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7592 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1391 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1393 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3608 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.0162 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.8981 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6516 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7593 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7603 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1393 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1391 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3608 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.0065 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.8985 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 178.8448 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.8578 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0005 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0033 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1176 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1114 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0034 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.889 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8819 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0039 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0033 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0035 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0029 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0031 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1116 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1175 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0038 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8815 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8895 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0038 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0038 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0036 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0032 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00873595 RMS(Int)= 0.00370819 Iteration 2 RMS(Cart)= 0.00001951 RMS(Int)= 0.00370818 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00370818 Iteration 1 RMS(Cart)= 0.00242710 RMS(Int)= 0.00103160 Iteration 2 RMS(Cart)= 0.00067506 RMS(Int)= 0.00113047 Iteration 3 RMS(Cart)= 0.00018783 RMS(Int)= 0.00118889 Iteration 4 RMS(Cart)= 0.00005227 RMS(Int)= 0.00120708 Iteration 5 RMS(Cart)= 0.00001455 RMS(Int)= 0.00121228 Iteration 6 RMS(Cart)= 0.00000405 RMS(Int)= 0.00121374 Iteration 7 RMS(Cart)= 0.00000113 RMS(Int)= 0.00121415 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00121426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061517 0.000061 -0.734274 2 6 0 0.061558 -0.000073 4.434260 3 6 0 0.080630 0.000013 5.935779 4 1 0 -0.937902 0.000042 6.314153 5 1 0 0.616139 -0.879506 6.298100 6 1 0 0.616156 0.879556 6.298020 7 8 0 -0.926845 -0.000042 3.732977 8 8 0 1.306133 -0.000029 3.902482 9 1 0 1.223246 -0.000028 2.926998 10 6 0 -0.080895 0.000009 -2.235791 11 1 0 0.937559 -0.000003 -2.614372 12 1 0 -0.616488 -0.879530 -2.597943 13 1 0 -0.616485 0.879533 -2.597983 14 8 0 0.927027 0.000029 -0.033195 15 8 0 -1.305986 -0.000006 -0.202244 16 1 0 -1.222911 -0.000025 0.773227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.170000 0.000000 3 C 6.671568 1.501640 0.000000 4 H 7.102702 2.129065 1.086542 0.000000 5 H 7.119491 2.134212 1.091604 1.785751 0.000000 6 H 7.119404 2.134228 1.091606 1.785749 1.759062 7 O 4.550289 1.211915 2.422260 2.581199 3.119954 8 O 4.834250 1.353424 2.374059 3.294214 2.643588 9 H 3.880146 1.902986 3.218437 4.017882 3.536438 10 C 1.501641 6.671572 8.173166 8.592787 8.607363 11 H 2.129065 7.102858 8.592986 9.123371 8.961529 12 H 2.134229 7.119345 8.607205 8.961160 8.981033 13 H 2.134214 7.119402 8.607242 8.961192 9.151714 14 O 1.211913 4.550515 6.028685 6.615647 6.399651 15 O 1.353425 4.833978 6.292697 6.526784 6.835390 16 H 1.902996 3.879823 5.324581 5.548251 5.888957 6 7 8 9 10 6 H 0.000000 7 O 3.119934 0.000000 8 O 2.643547 2.239403 0.000000 9 H 3.536385 2.296191 0.978999 0.000000 10 C 8.607288 6.028418 6.293031 5.324957 0.000000 11 H 8.961454 6.615501 6.527268 5.548729 1.086542 12 H 9.151609 6.399248 6.835606 5.889237 1.091606 13 H 8.980995 6.399299 6.835651 5.889282 1.091604 14 O 6.399570 4.197725 3.953893 2.974976 2.422259 15 O 6.835327 3.953443 4.865382 4.023576 2.374060 16 H 5.888902 2.974521 4.023469 3.259204 3.218445 11 12 13 14 15 11 H 0.000000 12 H 1.785749 0.000000 13 H 1.785750 1.759062 0.000000 14 O 2.581199 3.119935 3.119951 0.000000 15 O 3.294216 2.643547 2.643589 2.239404 0.000000 16 H 4.017892 3.536391 3.536443 2.296203 0.979002 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6697971 0.5392994 0.4954691 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 345.5070055963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.18D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001192 0.000034 -0.000000 Rot= 1.000000 -0.000006 0.000171 -0.000007 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346880535 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002098234 -0.000019161 0.011923321 2 6 -0.002098815 0.000020171 -0.011923958 3 6 0.000149835 -0.000005930 -0.000716842 4 1 -0.000020541 -0.000000610 -0.000098397 5 1 -0.000006478 -0.000015284 -0.000068737 6 1 -0.000006600 0.000014492 -0.000072842 7 8 0.002552727 -0.000007098 0.004791916 8 8 -0.000004830 -0.000005468 -0.002046818 9 1 -0.000629125 -0.000000208 0.005773226 10 6 -0.000149915 0.000005579 0.000716887 11 1 0.000020573 0.000000571 0.000098410 12 1 0.000006617 -0.000014504 0.000072704 13 1 0.000006496 0.000015239 0.000068853 14 8 -0.002551967 0.000006695 -0.004790831 15 8 0.000005695 0.000005028 0.002047424 16 1 0.000628092 0.000000487 -0.005774315 ------------------------------------------------------------------- Cartesian Forces: Max 0.011923958 RMS 0.002989764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008022266 RMS 0.001497745 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00679 0.00743 0.00744 0.01674 0.01800 Eigenvalues --- 0.02691 0.03037 0.03456 0.03575 0.03963 Eigenvalues --- 0.06473 0.06815 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11488 0.11829 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22421 Eigenvalues --- 0.23670 0.26647 0.30426 0.33033 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41882 0.45080 0.52755 0.62046 0.86366 Eigenvalues --- 0.896721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.90038524D-04 EMin= 6.79189402D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00910861 RMS(Int)= 0.00002425 Iteration 2 RMS(Cart)= 0.00003360 RMS(Int)= 0.00000420 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000420 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.76988 -0.00802 0.00000 0.00000 -0.00000 9.76988 R2 2.83769 -0.00096 0.00000 0.00008 0.00008 2.83777 R3 2.29018 -0.00374 0.00000 -0.00680 -0.00679 2.28339 R4 2.55760 -0.00139 0.00000 -0.00368 -0.00367 2.55393 R5 2.83769 -0.00096 0.00000 0.00008 0.00008 2.83776 R6 2.29019 -0.00374 0.00000 -0.00680 -0.00680 2.28339 R7 2.55760 -0.00139 0.00000 -0.00368 -0.00367 2.55393 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06284 R10 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R11 5.62103 0.00183 0.00000 0.04719 0.04721 5.66824 R12 1.85004 -0.00387 0.00000 -0.01114 -0.01113 1.83891 R13 5.62189 0.00183 0.00000 0.04725 0.04726 5.66915 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R16 2.06283 -0.00001 0.00000 0.00000 0.00000 2.06284 R17 1.85005 -0.00387 0.00000 -0.01114 -0.01113 1.83892 A1 2.20058 -0.00055 0.00000 -0.00623 -0.00622 2.19436 A2 1.96189 -0.00085 0.00000 -0.00670 -0.00669 1.95520 A3 2.12072 0.00140 0.00000 0.01293 0.01291 2.13363 A4 2.20058 -0.00055 0.00000 -0.00623 -0.00622 2.19436 A5 1.96189 -0.00085 0.00000 -0.00670 -0.00669 1.95520 A6 2.12071 0.00140 0.00000 0.01293 0.01291 2.13363 A7 1.91378 -0.00012 0.00000 -0.00004 -0.00004 1.91375 A8 1.91567 -0.00006 0.00000 0.00005 0.00005 1.91571 A9 1.91569 -0.00007 0.00000 0.00001 0.00001 1.91569 A10 1.92229 0.00008 0.00000 -0.00002 -0.00002 1.92227 A11 1.92229 0.00008 0.00000 -0.00001 -0.00001 1.92228 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.28758 -0.00028 0.00000 0.00114 0.00114 2.28872 A14 1.88983 -0.00151 0.00000 -0.00718 -0.00718 1.88265 A15 1.91378 -0.00012 0.00000 -0.00004 -0.00004 1.91375 A16 1.91569 -0.00007 0.00000 0.00001 0.00001 1.91570 A17 1.91567 -0.00006 0.00000 0.00004 0.00004 1.91571 A18 1.92229 0.00008 0.00000 -0.00001 -0.00001 1.92228 A19 1.92229 0.00008 0.00000 -0.00002 -0.00002 1.92227 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.28741 -0.00028 0.00000 0.00112 0.00113 2.28853 A22 1.88984 -0.00151 0.00000 -0.00718 -0.00718 1.88266 A23 3.12662 0.00039 0.00000 -0.00688 -0.00688 3.11975 A24 3.12685 0.00039 0.00000 -0.00687 -0.00686 3.11999 A25 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 A26 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14160 D1 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00005 D2 2.11380 -0.00001 0.00000 0.00008 0.00007 2.11387 D3 -2.11390 0.00001 0.00000 0.00012 0.00012 -2.11378 D4 -3.14153 -0.00000 0.00000 -0.00011 -0.00011 3.14155 D5 -1.02767 -0.00001 0.00000 -0.00014 -0.00014 -1.02782 D6 1.02782 0.00001 0.00000 -0.00010 -0.00010 1.02772 D7 -3.14153 -0.00000 0.00000 -0.00012 -0.00012 3.14154 D8 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D9 3.14153 0.00000 0.00000 0.00011 0.00011 -3.14155 D10 0.00006 -0.00000 0.00000 -0.00010 -0.00010 -0.00004 D11 0.00007 -0.00000 0.00000 -0.00011 -0.00011 -0.00005 D12 2.11391 -0.00001 0.00000 -0.00013 -0.00013 2.11378 D13 -2.11379 0.00001 0.00000 -0.00008 -0.00008 -2.11387 D14 3.14153 0.00000 0.00000 0.00012 0.00012 -3.14154 D15 -1.02781 -0.00001 0.00000 0.00010 0.00010 -1.02771 D16 1.02767 0.00001 0.00000 0.00015 0.00015 1.02782 D17 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14154 D18 0.00007 -0.00000 0.00000 -0.00012 -0.00012 -0.00005 D19 -3.14153 -0.00000 0.00000 -0.00011 -0.00012 3.14154 D20 -0.00006 0.00000 0.00000 0.00010 0.00010 0.00004 D21 -0.00008 0.00000 0.00000 0.00012 0.00012 0.00005 D22 0.00005 -0.00000 0.00000 -0.00010 -0.00010 -0.00004 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.034504 0.001800 NO RMS Displacement 0.009120 0.001200 NO Predicted change in Energy=-1.960260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066079 -0.000050 -0.734162 2 6 0 0.066129 0.000051 4.434146 3 6 0 0.080854 -0.000001 5.935754 4 1 0 -0.938782 -0.000016 6.311142 5 1 0 0.615301 -0.879542 6.299590 6 1 0 0.615292 0.879527 6.299633 7 8 0 -0.921661 0.000027 3.738226 8 8 0 1.313950 0.000007 3.915070 9 1 0 1.233898 -0.000002 2.945256 10 6 0 -0.081133 0.000002 -2.235768 11 1 0 0.938421 0.000015 -2.611379 12 1 0 -0.615654 -0.879522 -2.599532 13 1 0 -0.615656 0.879546 -2.599486 14 8 0 0.921862 -0.000030 -0.038459 15 8 0 -1.313789 -0.000009 -0.214816 16 1 0 -1.233536 -0.000003 0.754981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.169999 0.000000 3 C 6.671535 1.501680 0.000000 4 H 7.099150 2.129075 1.086543 0.000000 5 H 7.121198 2.134281 1.091605 1.785742 0.000000 6 H 7.121250 2.134268 1.091604 1.785743 1.759068 7 O 4.553491 1.208318 2.415402 2.572973 3.113917 8 O 4.849726 1.351480 2.367212 3.288764 2.635841 9 H 3.902315 1.892215 3.205088 4.006211 3.522472 10 C 1.501681 6.671540 8.173128 8.589833 8.608773 11 H 2.129076 7.099318 8.590047 9.117855 8.960101 12 H 2.134270 7.121173 8.608705 8.959802 8.983853 13 H 2.134282 7.121118 8.608662 8.959762 9.154409 14 O 1.208317 4.553732 6.033118 6.616603 6.406121 15 O 1.351481 4.849436 6.306707 6.536724 6.850727 16 H 1.892222 3.901972 5.344907 5.563974 5.910539 6 7 8 9 10 6 H 0.000000 7 O 3.113929 0.000000 8 O 2.635872 2.242595 0.000000 9 H 3.522511 2.296788 0.973111 0.000000 10 C 8.608812 6.032834 6.307065 5.345309 0.000000 11 H 8.960139 6.616448 6.537244 5.564486 1.086543 12 H 9.154486 6.405811 6.851057 5.910929 1.091604 13 H 8.983850 6.405762 6.851015 5.910891 1.091605 14 O 6.406170 4.202609 3.972923 2.999987 2.415403 15 O 6.850766 3.972443 4.894994 4.059159 2.367211 16 H 5.910575 2.999502 4.059045 3.299324 3.205092 11 12 13 14 15 11 H 0.000000 12 H 1.785742 0.000000 13 H 1.785741 1.759068 0.000000 14 O 2.572974 3.113930 3.113917 0.000000 15 O 3.288763 2.635868 2.635841 2.242596 0.000000 16 H 4.006218 3.522512 3.522476 2.296799 0.973113 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6541794 0.5378513 0.4941276 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 345.6198025796 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.20D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001982 -0.000029 -0.000000 Rot= 1.000000 0.000005 -0.000284 0.000007 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.347077059 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099846 0.000014156 0.004243480 2 6 -0.000100028 -0.000014823 -0.004243514 3 6 -0.000001472 0.000004392 -0.000000962 4 1 -0.000000130 0.000000455 -0.000000002 5 1 -0.000000074 0.000000301 -0.000001614 6 1 0.000000026 0.000000311 0.000001507 7 8 0.000000887 0.000005126 0.000020568 8 8 -0.000007158 0.000003978 0.000009181 9 1 0.000006261 0.000000210 0.000014923 10 6 0.000001521 -0.000004196 0.000000919 11 1 0.000000136 -0.000000436 -0.000000031 12 1 -0.000000018 -0.000000294 -0.000001435 13 1 0.000000076 -0.000000295 0.000001548 14 8 -0.000000847 -0.000004893 -0.000020974 15 8 0.000007243 -0.000003796 -0.000009103 16 1 -0.000006269 -0.000000197 -0.000014489 ------------------------------------------------------------------- Cartesian Forces: Max 0.004243514 RMS 0.000866467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003059504 RMS 0.000446539 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 50 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.97D-04 DEPred=-1.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.44D-02 DXNew= 5.0454D-01 2.2309D-01 Trust test= 1.00D+00 RLast= 7.44D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00681 0.00743 0.00744 0.01688 0.01802 Eigenvalues --- 0.02697 0.03048 0.03454 0.03576 0.03964 Eigenvalues --- 0.06497 0.06845 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11497 0.11829 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22422 Eigenvalues --- 0.23684 0.26656 0.30429 0.33035 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41887 0.45084 0.52804 0.62043 0.86428 Eigenvalues --- 0.896761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.35551377D-08 EMin= 6.81339498D-03 Quartic linear search produced a step of 0.00547. Iteration 1 RMS(Cart)= 0.00016538 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.76988 -0.00306 -0.00000 0.00000 0.00000 9.76988 R2 2.83777 -0.00000 0.00000 0.00002 0.00002 2.83778 R3 2.28339 -0.00035 -0.00004 0.00001 -0.00003 2.28336 R4 2.55393 -0.00022 -0.00002 -0.00002 -0.00004 2.55389 R5 2.83776 -0.00000 0.00000 0.00002 0.00002 2.83778 R6 2.28339 -0.00035 -0.00004 0.00001 -0.00003 2.28336 R7 2.55393 -0.00022 -0.00002 -0.00002 -0.00004 2.55389 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R10 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R11 5.66824 -0.00057 0.00026 0.00012 0.00038 5.66862 R12 1.83891 -0.00058 -0.00006 0.00002 -0.00004 1.83888 R13 5.66915 -0.00057 0.00026 0.00013 0.00039 5.66954 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R16 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R17 1.83892 -0.00058 -0.00006 0.00002 -0.00004 1.83888 A1 2.19436 -0.00035 -0.00003 -0.00003 -0.00006 2.19429 A2 1.95520 -0.00035 -0.00004 -0.00000 -0.00004 1.95516 A3 2.13363 0.00070 0.00007 0.00003 0.00010 2.13373 A4 2.19436 -0.00035 -0.00003 -0.00003 -0.00007 2.19429 A5 1.95520 -0.00035 -0.00004 -0.00000 -0.00004 1.95516 A6 2.13363 0.00070 0.00007 0.00004 0.00011 2.13373 A7 1.91375 0.00000 -0.00000 0.00000 0.00000 1.91375 A8 1.91571 -0.00000 0.00000 -0.00001 -0.00001 1.91570 A9 1.91569 0.00000 0.00000 0.00002 0.00002 1.91572 A10 1.92227 0.00000 -0.00000 -0.00000 -0.00000 1.92227 A11 1.92228 -0.00000 -0.00000 -0.00001 -0.00001 1.92227 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.28872 -0.00003 0.00001 0.00016 0.00016 2.28888 A14 1.88265 -0.00036 -0.00004 0.00003 -0.00001 1.88264 A15 1.91375 0.00000 -0.00000 0.00000 0.00000 1.91375 A16 1.91570 0.00000 0.00000 0.00002 0.00002 1.91572 A17 1.91571 -0.00000 0.00000 -0.00001 -0.00001 1.91570 A18 1.92228 -0.00000 -0.00000 -0.00001 -0.00001 1.92227 A19 1.92227 0.00000 -0.00000 -0.00000 -0.00000 1.92227 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.28853 -0.00003 0.00001 0.00016 0.00016 2.28870 A22 1.88266 -0.00036 -0.00004 0.00003 -0.00001 1.88265 A23 3.11975 -0.00031 -0.00004 -0.00022 -0.00026 3.11949 A24 3.11999 -0.00031 -0.00004 -0.00022 -0.00025 3.11974 A25 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 A26 3.14160 -0.00000 -0.00000 0.00001 0.00001 3.14161 D1 0.00005 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D2 2.11387 -0.00000 0.00000 -0.00009 -0.00008 2.11378 D3 -2.11378 -0.00000 0.00000 -0.00009 -0.00009 -2.11387 D4 3.14155 0.00000 -0.00000 0.00010 0.00010 -3.14154 D5 -1.02782 0.00000 -0.00000 0.00011 0.00011 -1.02771 D6 1.02772 0.00000 -0.00000 0.00011 0.00010 1.02782 D7 3.14154 0.00000 -0.00000 0.00011 0.00011 -3.14154 D8 0.00005 -0.00000 0.00000 -0.00011 -0.00010 -0.00006 D9 -3.14155 -0.00000 0.00000 -0.00010 -0.00010 3.14154 D10 -0.00004 0.00000 -0.00000 0.00009 0.00009 0.00005 D11 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00005 D12 2.11378 0.00000 -0.00000 0.00009 0.00009 2.11388 D13 -2.11387 0.00000 -0.00000 0.00009 0.00009 -2.11378 D14 -3.14154 -0.00000 0.00000 -0.00011 -0.00011 3.14154 D15 -1.02771 -0.00000 0.00000 -0.00011 -0.00011 -1.02782 D16 1.02782 -0.00000 0.00000 -0.00012 -0.00011 1.02771 D17 -3.14154 -0.00000 0.00000 -0.00011 -0.00011 3.14153 D18 -0.00005 0.00000 -0.00000 0.00011 0.00011 0.00006 D19 3.14154 0.00000 -0.00000 0.00010 0.00010 -3.14154 D20 0.00004 -0.00000 0.00000 -0.00009 -0.00009 -0.00005 D21 0.00005 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D22 -0.00004 0.00000 -0.00000 0.00008 0.00008 0.00004 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000542 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-7.839592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.17 -DE/DX = -0.0031 ! ! R2 R(1,10) 1.5017 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2083 -DE/DX = -0.0004 ! ! R4 R(1,15) 1.3515 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2083 -DE/DX = -0.0004 ! ! R7 R(2,8) 1.3515 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 2.9995 -DE/DX = -0.0006 ! ! R12 R(8,9) 0.9731 -DE/DX = -0.0006 ! ! R13 R(9,14) 3.0 -DE/DX = -0.0006 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9731 -DE/DX = -0.0006 ! ! A1 A(10,1,14) 125.7274 -DE/DX = -0.0004 ! ! A2 A(10,1,15) 112.0246 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.248 -DE/DX = 0.0007 ! ! A4 A(3,2,7) 125.7274 -DE/DX = -0.0004 ! ! A5 A(3,2,8) 112.0248 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2478 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 109.6497 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7621 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7612 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1381 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1383 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3608 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.1337 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.8679 -DE/DX = -0.0004 ! ! A15 A(1,10,11) 109.6497 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7612 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7621 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1383 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1381 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3608 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.1233 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.8684 -DE/DX = -0.0004 ! ! A23 L(8,9,14,7,-1) 178.7484 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.7624 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0003 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0026 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1158 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1109 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0027 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8895 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8838 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.003 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0028 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0027 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0024 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0026 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1109 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1157 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0029 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8835 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8898 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.003 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0031 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0028 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0025 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0027 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0025 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00875067 RMS(Int)= 0.00370643 Iteration 2 RMS(Cart)= 0.00001976 RMS(Int)= 0.00370642 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00370642 Iteration 1 RMS(Cart)= 0.00242883 RMS(Int)= 0.00103014 Iteration 2 RMS(Cart)= 0.00067490 RMS(Int)= 0.00112882 Iteration 3 RMS(Cart)= 0.00018761 RMS(Int)= 0.00118706 Iteration 4 RMS(Cart)= 0.00005216 RMS(Int)= 0.00120518 Iteration 5 RMS(Cart)= 0.00001450 RMS(Int)= 0.00121036 Iteration 6 RMS(Cart)= 0.00000403 RMS(Int)= 0.00121181 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00121221 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00121232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063730 0.000050 -0.749227 2 6 0 0.063780 -0.000060 4.449209 3 6 0 0.081714 0.000011 5.950791 4 1 0 -0.937117 0.000037 6.328360 5 1 0 0.616925 -0.879511 6.313547 6 1 0 0.616941 0.879553 6.313480 7 8 0 -0.923865 -0.000035 3.747128 8 8 0 1.309065 -0.000026 3.918694 9 1 0 1.226714 -0.000026 2.943311 10 6 0 -0.081994 0.000008 -2.250806 11 1 0 0.936755 0.000000 -2.628597 12 1 0 -0.617292 -0.879531 -2.613394 13 1 0 -0.617292 0.879533 -2.613426 14 8 0 0.924067 0.000025 -0.047363 15 8 0 -1.308902 -0.000006 -0.218440 16 1 0 -1.226349 -0.000022 0.756929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.200000 0.000000 3 C 6.701597 1.501689 0.000000 4 H 7.131271 2.129084 1.086543 0.000000 5 H 7.149803 2.134281 1.091605 1.785741 0.000000 6 H 7.149731 2.134294 1.091606 1.785740 1.759064 7 O 4.577886 1.211759 2.422256 2.581266 3.119938 8 O 4.865599 1.353581 2.373986 3.294211 2.643458 9 H 3.911531 1.902669 3.218069 4.017552 3.536075 10 C 1.501690 6.701601 8.203231 8.621677 8.637718 11 H 2.129085 7.131440 8.621891 9.150873 8.990983 12 H 2.134295 7.149664 8.637562 8.990600 9.011857 13 H 2.134283 7.149711 8.637592 8.990625 9.181959 14 O 1.211757 4.578128 6.057014 6.641825 6.428771 15 O 1.353583 4.865307 6.324020 6.557348 6.866527 16 H 1.902679 3.911185 5.356047 5.578933 5.920064 6 7 8 9 10 6 H 0.000000 7 O 3.119923 0.000000 8 O 2.643424 2.239512 0.000000 9 H 3.536032 2.295891 0.978854 0.000000 10 C 8.637655 6.056728 6.324379 5.356450 0.000000 11 H 8.990919 6.641670 6.557868 5.579447 1.086543 12 H 9.181873 6.428355 6.866772 5.920376 1.091606 13 H 9.011825 6.428396 6.866810 5.920415 1.091605 14 O 6.428702 4.220547 3.984700 3.005948 2.422255 15 O 6.866474 3.984217 4.895879 4.052903 2.373987 16 H 5.920019 3.005459 4.052787 3.285998 3.218077 11 12 13 14 15 11 H 0.000000 12 H 1.785740 0.000000 13 H 1.785741 1.759064 0.000000 14 O 2.581265 3.119923 3.119936 0.000000 15 O 3.294212 2.643425 2.643459 2.239513 0.000000 16 H 4.017562 3.536038 3.536080 2.295904 0.978857 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6688572 0.5338172 0.4908309 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 344.8961026778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.23D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001206 0.000026 -0.000000 Rot= 1.000000 -0.000005 0.000173 -0.000006 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346647674 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002101693 -0.000015476 0.011748650 2 6 -0.002102306 0.000016330 -0.011749385 3 6 0.000149640 -0.000004793 -0.000716541 4 1 -0.000020388 -0.000000491 -0.000098242 5 1 -0.000006431 -0.000015213 -0.000069141 6 1 -0.000006542 0.000014559 -0.000072459 7 8 0.002555022 -0.000005748 0.004797597 8 8 0.000001438 -0.000004433 -0.002050402 9 1 -0.000633925 -0.000000155 0.005771334 10 6 -0.000149713 0.000004490 0.000716581 11 1 0.000020425 0.000000457 0.000098250 12 1 0.000006560 -0.000014565 0.000072336 13 1 0.000006451 0.000015172 0.000069240 14 8 -0.002554232 0.000005407 -0.004796419 15 8 -0.000000499 0.000004072 0.002051035 16 1 0.000632806 0.000000390 -0.005772435 ------------------------------------------------------------------- Cartesian Forces: Max 0.011749385 RMS 0.002961371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893627 RMS 0.001483367 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00675 0.00743 0.00744 0.01674 0.01797 Eigenvalues --- 0.02694 0.03037 0.03448 0.03575 0.03963 Eigenvalues --- 0.06490 0.06830 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11496 0.11830 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22423 Eigenvalues --- 0.23676 0.26651 0.30428 0.33033 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41899 0.45079 0.52775 0.62055 0.86378 Eigenvalues --- 0.896781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.89272426D-04 EMin= 6.75483536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00912107 RMS(Int)= 0.00002421 Iteration 2 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82658 -0.00789 0.00000 0.00000 -0.00000 9.82657 R2 2.83778 -0.00095 0.00000 0.00007 0.00007 2.83786 R3 2.28989 -0.00373 0.00000 -0.00680 -0.00679 2.28310 R4 2.55790 -0.00137 0.00000 -0.00367 -0.00367 2.55424 R5 2.83778 -0.00095 0.00000 0.00007 0.00007 2.83785 R6 2.28989 -0.00374 0.00000 -0.00680 -0.00679 2.28310 R7 2.55790 -0.00137 0.00000 -0.00367 -0.00366 2.55424 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R10 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R11 5.67950 0.00185 0.00000 0.04717 0.04719 5.72668 R12 1.84977 -0.00385 0.00000 -0.01111 -0.01110 1.83867 R13 5.68042 0.00185 0.00000 0.04723 0.04725 5.72766 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06283 -0.00001 0.00000 -0.00000 -0.00000 2.06283 R17 1.84977 -0.00385 0.00000 -0.01111 -0.01110 1.83867 A1 2.20072 -0.00054 0.00000 -0.00623 -0.00622 2.19450 A2 1.96158 -0.00083 0.00000 -0.00668 -0.00668 1.95491 A3 2.12088 0.00137 0.00000 0.01291 0.01290 2.13378 A4 2.20072 -0.00054 0.00000 -0.00623 -0.00622 2.19450 A5 1.96159 -0.00083 0.00000 -0.00668 -0.00667 1.95491 A6 2.12088 0.00137 0.00000 0.01291 0.01290 2.13378 A7 1.91375 -0.00012 0.00000 -0.00003 -0.00003 1.91372 A8 1.91570 -0.00006 0.00000 0.00002 0.00002 1.91572 A9 1.91572 -0.00006 0.00000 0.00003 0.00003 1.91574 A10 1.92227 0.00008 0.00000 -0.00001 -0.00001 1.92226 A11 1.92227 0.00008 0.00000 -0.00001 -0.00001 1.92226 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.28959 -0.00028 0.00000 0.00114 0.00114 2.29073 A14 1.88930 -0.00149 0.00000 -0.00717 -0.00716 1.88214 A15 1.91375 -0.00012 0.00000 -0.00003 -0.00003 1.91372 A16 1.91572 -0.00006 0.00000 0.00003 0.00003 1.91574 A17 1.91570 -0.00006 0.00000 0.00002 0.00002 1.91573 A18 1.92227 0.00008 0.00000 -0.00001 -0.00001 1.92226 A19 1.92227 0.00008 0.00000 -0.00001 -0.00001 1.92226 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.28941 -0.00028 0.00000 0.00112 0.00112 2.29053 A22 1.88931 -0.00149 0.00000 -0.00717 -0.00716 1.88215 A23 3.12497 0.00041 0.00000 -0.00688 -0.00687 3.11809 A24 3.12521 0.00041 0.00000 -0.00687 -0.00686 3.11836 A25 3.14157 0.00000 0.00000 0.00002 0.00001 3.14159 A26 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D1 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D2 2.11378 -0.00001 0.00000 -0.00003 -0.00003 2.11375 D3 -2.11387 0.00001 0.00000 0.00001 0.00001 -2.11386 D4 -3.14154 -0.00000 0.00000 0.00001 0.00001 -3.14153 D5 -1.02771 -0.00001 0.00000 -0.00001 -0.00001 -1.02772 D6 1.02782 0.00001 0.00000 0.00003 0.00003 1.02786 D7 -3.14154 -0.00000 0.00000 0.00002 0.00002 -3.14152 D8 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D9 3.14154 0.00000 0.00000 -0.00002 -0.00002 3.14153 D10 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00006 D11 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00006 D12 2.11388 -0.00001 0.00000 -0.00001 -0.00001 2.11387 D13 -2.11378 0.00001 0.00000 0.00003 0.00003 -2.11375 D14 3.14154 0.00000 0.00000 -0.00001 -0.00001 3.14152 D15 -1.02782 -0.00001 0.00000 -0.00004 -0.00004 -1.02786 D16 1.02771 0.00001 0.00000 0.00001 0.00001 1.02771 D17 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D18 0.00006 -0.00000 0.00000 0.00001 0.00002 0.00007 D19 -3.14154 -0.00000 0.00000 0.00002 0.00002 -3.14152 D20 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D21 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D22 0.00004 -0.00000 0.00000 0.00002 0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.034499 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-1.956426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068316 0.000068 -0.749111 2 6 0 0.068375 -0.000072 4.449092 3 6 0 0.081921 0.000004 5.950758 4 1 0 -0.938023 0.000026 6.325312 5 1 0 0.616048 -0.879520 6.315102 6 1 0 0.616059 0.879550 6.315035 7 8 0 -0.918647 -0.000040 3.752346 8 8 0 1.316904 -0.000016 3.931294 9 1 0 1.237411 -0.000005 2.961567 10 6 0 -0.082214 -0.000000 -2.250775 11 1 0 0.937642 -0.000021 -2.625569 12 1 0 -0.616438 -0.879545 -2.614931 13 1 0 -0.616428 0.879524 -2.614991 14 8 0 0.918868 0.000037 -0.052598 15 8 0 -1.316725 0.000012 -0.231024 16 1 0 -1.237016 -0.000001 0.738687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.199999 0.000000 3 C 6.701553 1.501728 0.000000 4 H 7.127682 2.129094 1.086543 0.000000 5 H 7.151583 2.134332 1.091604 1.785733 0.000000 6 H 7.151505 2.134347 1.091606 1.785732 1.759070 7 O 4.581067 1.208166 2.415398 2.573039 3.113919 8 O 4.881089 1.351643 2.367154 3.288772 2.635767 9 H 3.933707 1.891924 3.204750 4.005908 3.522192 10 C 1.501729 6.701559 8.203175 8.618682 8.639177 11 H 2.129095 7.127864 8.618912 9.145294 8.989580 12 H 2.134348 7.151423 8.639001 8.989161 9.014683 13 H 2.134333 7.151496 8.639056 8.989213 9.184759 14 O 1.208165 4.581326 6.061416 6.642724 6.435287 15 O 1.351644 4.880777 6.338031 6.567265 6.881930 16 H 1.891931 3.933338 5.376363 5.594621 5.941701 6 7 8 9 10 6 H 0.000000 7 O 3.113900 0.000000 8 O 2.635724 2.242701 0.000000 9 H 3.522136 2.296501 0.972980 0.000000 10 C 8.639115 6.061112 6.338416 5.376794 0.000000 11 H 8.989520 6.642560 6.567823 5.595172 1.086544 12 H 9.184648 6.434833 6.882183 5.942026 1.091606 13 H 9.014676 6.434901 6.882239 5.942077 1.091605 14 O 6.435214 4.225406 4.003727 3.030950 2.415399 15 O 6.881870 4.003212 4.925535 4.088551 2.367153 16 H 5.941646 3.030429 4.088429 3.326257 3.204755 11 12 13 14 15 11 H 0.000000 12 H 1.785732 0.000000 13 H 1.785733 1.759070 0.000000 14 O 2.573040 3.113902 3.113918 0.000000 15 O 3.288771 2.635723 2.635765 2.242703 0.000000 16 H 4.005915 3.522140 3.522194 2.296513 0.972982 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6532517 0.5323887 0.4895062 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 345.0121787578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.25D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001986 0.000011 -0.000000 Rot= 1.000000 -0.000001 -0.000285 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346843820 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099314 -0.000019265 0.004074540 2 6 -0.000099504 0.000020127 -0.004074540 3 6 -0.000001398 -0.000005980 -0.000000891 4 1 -0.000000138 -0.000000606 -0.000000001 5 1 0.000000035 -0.000000402 0.000001988 6 1 -0.000000102 -0.000000397 -0.000002107 7 8 0.000001282 -0.000006977 0.000020617 8 8 -0.000006743 -0.000005384 0.000008681 9 1 0.000006360 -0.000000317 0.000015299 10 6 0.000001435 0.000005719 0.000000860 11 1 0.000000142 0.000000581 -0.000000023 12 1 0.000000103 0.000000385 0.000002022 13 1 -0.000000029 0.000000381 -0.000001900 14 8 -0.000001221 0.000006674 -0.000021062 15 8 0.000006811 0.000005150 -0.000008611 16 1 -0.000006348 0.000000312 -0.000014872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004074540 RMS 0.000831993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002938698 RMS 0.000428832 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 51 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.96D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.0454D-01 2.2295D-01 Trust test= 1.00D+00 RLast= 7.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00678 0.00743 0.00744 0.01688 0.01799 Eigenvalues --- 0.02700 0.03049 0.03446 0.03576 0.03964 Eigenvalues --- 0.06514 0.06860 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11505 0.11830 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22424 Eigenvalues --- 0.23690 0.26660 0.30431 0.33035 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41902 0.45084 0.52824 0.62053 0.86440 Eigenvalues --- 0.896821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70502875D-08 EMin= 6.77670537D-03 Quartic linear search produced a step of 0.00551. Iteration 1 RMS(Cart)= 0.00017446 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.82657 -0.00294 -0.00000 0.00000 0.00000 9.82658 R2 2.83786 -0.00000 0.00000 0.00002 0.00002 2.83787 R3 2.28310 -0.00034 -0.00004 0.00001 -0.00003 2.28307 R4 2.55424 -0.00021 -0.00002 -0.00001 -0.00003 2.55420 R5 2.83785 -0.00000 0.00000 0.00002 0.00002 2.83787 R6 2.28310 -0.00034 -0.00004 0.00001 -0.00003 2.28307 R7 2.55424 -0.00021 -0.00002 -0.00001 -0.00003 2.55420 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R10 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06283 R11 5.72668 -0.00055 0.00026 0.00012 0.00038 5.72706 R12 1.83867 -0.00056 -0.00006 0.00002 -0.00004 1.83863 R13 5.72766 -0.00054 0.00026 0.00013 0.00039 5.72806 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R17 1.83867 -0.00056 -0.00006 0.00002 -0.00004 1.83863 A1 2.19450 -0.00034 -0.00003 -0.00003 -0.00006 2.19443 A2 1.95491 -0.00034 -0.00004 -0.00000 -0.00004 1.95487 A3 2.13378 0.00067 0.00007 0.00003 0.00010 2.13388 A4 2.19450 -0.00034 -0.00003 -0.00003 -0.00006 2.19443 A5 1.95491 -0.00034 -0.00004 -0.00000 -0.00004 1.95487 A6 2.13378 0.00067 0.00007 0.00003 0.00011 2.13388 A7 1.91372 0.00000 -0.00000 0.00000 0.00000 1.91372 A8 1.91572 0.00000 0.00000 0.00003 0.00003 1.91575 A9 1.91574 -0.00000 0.00000 -0.00001 -0.00001 1.91573 A10 1.92226 -0.00000 -0.00000 -0.00001 -0.00001 1.92225 A11 1.92226 0.00000 -0.00000 0.00000 0.00000 1.92226 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.29073 -0.00003 0.00001 0.00016 0.00017 2.29090 A14 1.88214 -0.00035 -0.00004 0.00003 -0.00001 1.88213 A15 1.91372 0.00000 -0.00000 0.00000 0.00000 1.91372 A16 1.91574 -0.00000 0.00000 -0.00001 -0.00001 1.91573 A17 1.91573 0.00000 0.00000 0.00003 0.00003 1.91575 A18 1.92226 0.00000 -0.00000 0.00000 0.00000 1.92226 A19 1.92226 -0.00000 -0.00000 -0.00001 -0.00001 1.92225 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.29053 -0.00003 0.00001 0.00016 0.00017 2.29070 A22 1.88215 -0.00035 -0.00004 0.00002 -0.00001 1.88214 A23 3.11809 -0.00030 -0.00004 -0.00022 -0.00026 3.11783 A24 3.11836 -0.00030 -0.00004 -0.00022 -0.00026 3.11810 A25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14161 D1 -0.00006 0.00000 -0.00000 0.00013 0.00013 0.00007 D2 2.11375 0.00000 -0.00000 0.00012 0.00012 2.11387 D3 -2.11386 0.00000 0.00000 0.00012 0.00012 -2.11375 D4 -3.14153 -0.00000 0.00000 -0.00014 -0.00014 3.14152 D5 -1.02772 -0.00000 -0.00000 -0.00014 -0.00014 -1.02786 D6 1.02786 -0.00000 0.00000 -0.00015 -0.00015 1.02771 D7 -3.14152 -0.00000 0.00000 -0.00015 -0.00015 3.14152 D8 -0.00007 0.00000 -0.00000 0.00014 0.00014 0.00008 D9 3.14153 0.00000 -0.00000 0.00014 0.00014 -3.14152 D10 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D11 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D12 2.11387 -0.00000 -0.00000 -0.00012 -0.00012 2.11375 D13 -2.11375 -0.00000 0.00000 -0.00012 -0.00012 -2.11387 D14 3.14152 0.00000 -0.00000 0.00014 0.00014 -3.14152 D15 -1.02786 0.00000 -0.00000 0.00015 0.00015 -1.02771 D16 1.02771 0.00000 0.00000 0.00015 0.00015 1.02786 D17 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14152 D18 0.00007 -0.00000 0.00000 -0.00015 -0.00015 -0.00008 D19 -3.14152 -0.00000 0.00000 -0.00014 -0.00014 3.14152 D20 -0.00006 0.00000 -0.00000 0.00012 0.00012 0.00006 D21 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00006 D22 0.00006 -0.00000 0.00000 -0.00014 -0.00014 -0.00008 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-9.877521D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.2 -DE/DX = -0.0029 ! ! R2 R(1,10) 1.5017 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2082 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3516 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2082 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3516 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.0304 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.973 -DE/DX = -0.0006 ! ! R13 R(9,14) 3.0309 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.973 -DE/DX = -0.0006 ! ! A1 A(10,1,14) 125.7354 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 112.008 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2566 -DE/DX = 0.0007 ! ! A4 A(3,2,7) 125.7354 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 112.0082 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2564 -DE/DX = 0.0007 ! ! A7 A(2,3,4) 109.6479 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7629 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7641 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1374 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1372 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3609 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.249 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.8387 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6479 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7641 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.763 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1372 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1374 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3609 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.2378 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.8392 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.6536 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.6686 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 179.9998 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0034 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.109 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1154 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0038 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8837 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8918 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.004 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0039 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0038 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0032 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0036 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1156 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1088 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.004 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.892 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8836 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0043 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.004 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0033 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0036 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00876545 RMS(Int)= 0.00370467 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00370467 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00370467 Iteration 1 RMS(Cart)= 0.00243058 RMS(Int)= 0.00102870 Iteration 2 RMS(Cart)= 0.00067475 RMS(Int)= 0.00112718 Iteration 3 RMS(Cart)= 0.00018739 RMS(Int)= 0.00118525 Iteration 4 RMS(Cart)= 0.00005205 RMS(Int)= 0.00120330 Iteration 5 RMS(Cart)= 0.00001446 RMS(Int)= 0.00120845 Iteration 6 RMS(Cart)= 0.00000402 RMS(Int)= 0.00120989 Iteration 7 RMS(Cart)= 0.00000112 RMS(Int)= 0.00121029 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00121040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065942 -0.000076 -0.764178 2 6 0 0.066000 0.000072 4.464157 3 6 0 0.082797 0.000005 5.965800 4 1 0 -0.936332 -0.000010 6.342564 5 1 0 0.617719 -0.879539 6.328932 6 1 0 0.617718 0.879526 6.328988 7 8 0 -0.920896 0.000039 3.761282 8 8 0 1.311983 -0.000000 3.934893 9 1 0 1.230172 -0.000021 2.959603 10 6 0 -0.083092 0.000009 -2.265817 11 1 0 0.935948 0.000038 -2.642821 12 1 0 -0.618090 -0.879512 -2.628890 13 1 0 -0.618108 0.879553 -2.628814 14 8 0 0.921117 -0.000043 -0.061535 15 8 0 -1.311803 -0.000025 -0.234622 16 1 0 -1.229775 -0.000016 0.740653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.230000 0.000000 3 C 6.731621 1.501736 0.000000 4 H 7.159844 2.129104 1.086543 0.000000 5 H 7.180046 2.134361 1.091607 1.785731 0.000000 6 H 7.180118 2.134344 1.091605 1.785732 1.759065 7 O 4.605511 1.211610 2.422251 2.581329 3.119908 8 O 4.896932 1.353733 2.373916 3.294207 2.643297 9 H 3.942899 1.902362 3.217715 4.017234 3.535680 10 C 1.501737 6.731626 8.233288 8.650564 8.668014 11 H 2.129105 7.160025 8.650793 9.178376 9.020382 12 H 2.134345 7.180040 8.667958 9.020078 9.042666 13 H 2.134362 7.179953 8.667886 9.020007 9.212106 14 O 1.211607 4.605770 6.085355 6.668029 6.457836 15 O 1.353735 4.896618 6.355324 6.587895 6.897597 16 H 1.902373 3.942527 5.387486 5.609592 5.951106 6 7 8 9 10 6 H 0.000000 7 O 3.119927 0.000000 8 O 2.643343 2.239617 0.000000 9 H 3.535740 2.295601 0.978715 0.000000 10 C 8.668065 6.085050 6.355709 5.387919 0.000000 11 H 9.020429 6.667864 6.588454 5.610145 1.086543 12 H 9.212221 6.457523 6.897969 5.951540 1.091605 13 H 9.042647 6.457441 6.897906 5.951486 1.091607 14 O 6.457901 4.243459 4.015497 3.036905 2.422250 15 O 6.897654 4.014979 4.926368 4.082243 2.373917 16 H 5.951161 3.036380 4.082119 3.312866 3.217723 11 12 13 14 15 11 H 0.000000 12 H 1.785732 0.000000 13 H 1.785730 1.759065 0.000000 14 O 2.581329 3.119926 3.119907 0.000000 15 O 3.294208 2.643342 2.643298 2.239618 0.000000 16 H 4.017245 3.535745 3.535687 2.295614 0.978718 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6679345 0.5284159 0.4862540 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 344.2926395607 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.28D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001220 -0.000048 -0.000000 Rot= 1.000000 0.000006 0.000174 0.000008 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346424231 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002104713 0.000021030 0.011579447 2 6 -0.002105364 -0.000021815 -0.011580318 3 6 0.000149447 0.000006400 -0.000716278 4 1 -0.000020246 0.000000662 -0.000098097 5 1 -0.000006509 -0.000014462 -0.000073013 6 1 -0.000006378 0.000015313 -0.000068597 7 8 0.002557143 0.000007602 0.004803077 8 8 0.000007542 0.000005631 -0.002053758 9 1 -0.000638647 0.000000612 0.005769278 10 6 -0.000149497 -0.000006212 0.000716300 11 1 0.000020287 -0.000000645 0.000098091 12 1 0.000006403 -0.000015282 0.000068643 13 1 0.000006529 0.000014451 0.000072945 14 8 -0.002556333 -0.000007359 -0.004801791 15 8 -0.000006499 -0.000005510 0.002054441 16 1 0.000637409 -0.000000413 -0.005770368 ------------------------------------------------------------------- Cartesian Forces: Max 0.011580318 RMS 0.002933989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007768893 RMS 0.001469521 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00672 0.00743 0.00744 0.01675 0.01795 Eigenvalues --- 0.02698 0.03037 0.03440 0.03575 0.03963 Eigenvalues --- 0.06506 0.06844 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11503 0.11830 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22425 Eigenvalues --- 0.23682 0.26655 0.30430 0.33034 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41914 0.45079 0.52796 0.62065 0.86390 Eigenvalues --- 0.896841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88519714D-04 EMin= 6.71850247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00913454 RMS(Int)= 0.00002420 Iteration 2 RMS(Cart)= 0.00003349 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000418 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.88327 -0.00777 0.00000 0.00000 -0.00000 9.88327 R2 2.83787 -0.00095 0.00000 0.00007 0.00007 2.83794 R3 2.28961 -0.00373 0.00000 -0.00679 -0.00678 2.28282 R4 2.55819 -0.00136 0.00000 -0.00366 -0.00366 2.55453 R5 2.83787 -0.00095 0.00000 0.00007 0.00007 2.83794 R6 2.28961 -0.00373 0.00000 -0.00679 -0.00678 2.28283 R7 2.55818 -0.00136 0.00000 -0.00366 -0.00365 2.55453 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R10 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R11 5.73793 0.00187 0.00000 0.04715 0.04717 5.78509 R12 1.84950 -0.00382 0.00000 -0.01108 -0.01107 1.83843 R13 5.73892 0.00187 0.00000 0.04722 0.04723 5.78615 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R16 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06283 R17 1.84951 -0.00382 0.00000 -0.01109 -0.01107 1.83843 A1 2.20085 -0.00052 0.00000 -0.00623 -0.00623 2.19463 A2 1.96129 -0.00082 0.00000 -0.00667 -0.00666 1.95463 A3 2.12104 0.00134 0.00000 0.01290 0.01288 2.13393 A4 2.20085 -0.00052 0.00000 -0.00623 -0.00623 2.19463 A5 1.96129 -0.00082 0.00000 -0.00667 -0.00666 1.95463 A6 2.12104 0.00134 0.00000 0.01290 0.01288 2.13392 A7 1.91372 -0.00012 0.00000 -0.00003 -0.00003 1.91369 A8 1.91575 -0.00007 0.00000 0.00000 0.00000 1.91576 A9 1.91573 -0.00006 0.00000 0.00005 0.00005 1.91578 A10 1.92225 0.00008 0.00000 -0.00001 -0.00001 1.92224 A11 1.92226 0.00008 0.00000 -0.00002 -0.00002 1.92224 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.29157 -0.00029 0.00000 0.00113 0.00113 2.29271 A14 1.88879 -0.00148 0.00000 -0.00715 -0.00714 1.88165 A15 1.91372 -0.00012 0.00000 -0.00003 -0.00003 1.91369 A16 1.91573 -0.00006 0.00000 0.00004 0.00004 1.91578 A17 1.91575 -0.00007 0.00000 0.00000 0.00000 1.91576 A18 1.92226 0.00008 0.00000 -0.00002 -0.00002 1.92224 A19 1.92225 0.00008 0.00000 -0.00001 -0.00001 1.92224 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.29138 -0.00029 0.00000 0.00112 0.00112 2.29250 A22 1.88880 -0.00148 0.00000 -0.00715 -0.00714 1.88166 A23 3.12334 0.00042 0.00000 -0.00688 -0.00688 3.11646 A24 3.12360 0.00042 0.00000 -0.00687 -0.00686 3.11674 A25 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 A26 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D1 0.00007 -0.00000 0.00000 -0.00012 -0.00012 -0.00005 D2 2.11387 -0.00001 0.00000 -0.00013 -0.00013 2.11374 D3 -2.11375 0.00001 0.00000 -0.00009 -0.00009 -2.11384 D4 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14154 D5 -1.02786 -0.00001 0.00000 0.00012 0.00012 -1.02774 D6 1.02771 0.00002 0.00000 0.00016 0.00016 1.02786 D7 3.14152 0.00000 0.00000 0.00014 0.00014 -3.14153 D8 0.00007 -0.00000 0.00000 -0.00013 -0.00014 -0.00006 D9 -3.14152 -0.00000 0.00000 -0.00013 -0.00013 3.14154 D10 -0.00006 0.00000 0.00000 0.00011 0.00011 0.00005 D11 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00006 D12 2.11374 -0.00001 0.00000 0.00010 0.00009 2.11384 D13 -2.11387 0.00001 0.00000 0.00014 0.00014 -2.11374 D14 -3.14152 -0.00000 0.00000 -0.00014 -0.00013 3.14153 D15 -1.02770 -0.00002 0.00000 -0.00016 -0.00016 -1.02787 D16 1.02786 0.00001 0.00000 -0.00012 -0.00012 1.02774 D17 -3.14152 -0.00000 0.00000 -0.00014 -0.00014 3.14153 D18 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D19 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14153 D20 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00005 D21 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00006 D22 -0.00008 0.00000 0.00000 0.00013 0.00013 0.00005 Item Value Threshold Converged? Maximum Force 0.003361 0.000450 NO RMS Force 0.000942 0.000300 NO Maximum Displacement 0.034496 0.001800 NO RMS Displacement 0.009145 0.001200 NO Predicted change in Energy=-1.952658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070551 0.000058 -0.764058 2 6 0 0.070620 -0.000060 4.464036 3 6 0 0.082986 0.000002 5.965758 4 1 0 -0.937264 0.000022 6.339481 5 1 0 0.616805 -0.879525 6.330547 6 1 0 0.616816 0.879546 6.330493 7 8 0 -0.915642 -0.000031 3.766469 8 8 0 1.319843 -0.000012 3.947506 9 1 0 1.240914 -0.000002 2.977857 10 6 0 -0.083296 -0.000002 -2.265778 11 1 0 0.936860 -0.000019 -2.639758 12 1 0 -0.617216 -0.879546 -2.630381 13 1 0 -0.617209 0.879524 -2.630432 14 8 0 0.915885 0.000032 -0.066740 15 8 0 -1.319647 0.000011 -0.247218 16 1 0 -1.240486 0.000001 0.722413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.229999 0.000000 3 C 6.731567 1.501773 0.000000 4 H 7.156218 2.129113 1.086544 0.000000 5 H 7.181890 2.134394 1.091605 1.785725 0.000000 6 H 7.181827 2.134409 1.091606 1.785723 1.759071 7 O 4.608671 1.208019 2.415394 2.573103 3.113904 8 O 4.912437 1.351800 2.367098 3.288780 2.635657 9 H 3.965081 1.891643 3.204426 4.005617 3.521874 10 C 1.501774 6.731573 8.233215 8.647528 8.669515 11 H 2.129114 7.156413 8.647774 9.172735 9.018998 12 H 2.134410 7.181738 8.669342 9.018563 9.045498 13 H 2.134396 7.181800 8.669389 9.018608 9.214998 14 O 1.208018 4.608948 6.089725 6.668870 6.464391 15 O 1.351800 4.912103 6.369336 6.597789 6.913062 16 H 1.891651 3.964686 5.407794 5.625245 5.972793 6 7 8 9 10 6 H 0.000000 7 O 3.113889 0.000000 8 O 2.635621 2.242804 0.000000 9 H 3.521828 2.296223 0.972856 0.000000 10 C 8.669466 6.089401 6.369749 5.408257 0.000000 11 H 9.018951 6.668696 6.598388 5.625837 1.086544 12 H 9.214907 6.463922 6.913348 5.973155 1.091606 13 H 9.045496 6.463979 6.913395 5.973198 1.091605 14 O 6.464332 4.248291 4.034521 3.061897 2.415394 15 O 6.913014 4.033968 4.956069 4.117958 2.367097 16 H 5.972749 3.061339 4.117828 3.353262 3.204431 11 12 13 14 15 11 H 0.000000 12 H 1.785723 0.000000 13 H 1.785725 1.759071 0.000000 14 O 2.573103 3.113890 3.113904 0.000000 15 O 3.288779 2.635621 2.635654 2.242805 0.000000 16 H 4.005625 3.521832 3.521876 2.296235 0.972858 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6523409 0.5270066 0.4849458 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 344.4119108417 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.30D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001989 0.000045 -0.000000 Rot= 1.000000 -0.000006 -0.000285 -0.000007 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346619992 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098448 -0.000016840 0.003911207 2 6 -0.000098650 0.000017594 -0.003911208 3 6 -0.000001354 -0.000005219 -0.000000909 4 1 -0.000000152 -0.000000540 -0.000000008 5 1 0.000000005 -0.000000366 0.000001789 6 1 -0.000000106 -0.000000360 -0.000001911 7 8 0.000001603 -0.000006091 0.000020461 8 8 -0.000006455 -0.000004716 0.000008088 9 1 0.000006400 -0.000000252 0.000015581 10 6 0.000001395 0.000004992 0.000000875 11 1 0.000000157 0.000000518 -0.000000019 12 1 0.000000108 0.000000351 0.000001836 13 1 0.000000001 0.000000348 -0.000001709 14 8 -0.000001536 0.000005827 -0.000020930 15 8 0.000006530 0.000004513 -0.000008012 16 1 -0.000006392 0.000000242 -0.000015131 ------------------------------------------------------------------- Cartesian Forces: Max 0.003911208 RMS 0.000798657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002821982 RMS 0.000411726 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 52 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 5.0454D-01 2.2282D-01 Trust test= 1.00D+00 RLast= 7.43D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00674 0.00743 0.00744 0.01688 0.01797 Eigenvalues --- 0.02703 0.03049 0.03439 0.03576 0.03964 Eigenvalues --- 0.06531 0.06874 0.07410 0.07449 0.07556 Eigenvalues --- 0.07564 0.11512 0.11831 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22426 Eigenvalues --- 0.23696 0.26664 0.30433 0.33036 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41916 0.45084 0.52844 0.62062 0.86451 Eigenvalues --- 0.896881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54043811D-08 EMin= 6.74074415D-03 Quartic linear search produced a step of 0.00548. Iteration 1 RMS(Cart)= 0.00017374 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.88327 -0.00282 -0.00000 0.00000 0.00000 9.88327 R2 2.83794 -0.00000 0.00000 0.00002 0.00002 2.83796 R3 2.28282 -0.00032 -0.00004 0.00001 -0.00003 2.28279 R4 2.55453 -0.00020 -0.00002 -0.00001 -0.00003 2.55450 R5 2.83794 -0.00000 0.00000 0.00002 0.00002 2.83796 R6 2.28283 -0.00032 -0.00004 0.00001 -0.00003 2.28280 R7 2.55453 -0.00020 -0.00002 -0.00001 -0.00003 2.55450 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R10 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 5.78509 -0.00052 0.00026 0.00012 0.00038 5.78547 R12 1.83843 -0.00054 -0.00006 0.00002 -0.00004 1.83839 R13 5.78615 -0.00052 0.00026 0.00013 0.00039 5.78654 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06283 0.00000 -0.00000 0.00000 0.00000 2.06284 R17 1.83843 -0.00054 -0.00006 0.00002 -0.00004 1.83840 A1 2.19463 -0.00032 -0.00003 -0.00003 -0.00006 2.19457 A2 1.95463 -0.00032 -0.00004 -0.00000 -0.00004 1.95459 A3 2.13393 0.00065 0.00007 0.00003 0.00010 2.13403 A4 2.19463 -0.00032 -0.00003 -0.00003 -0.00006 2.19457 A5 1.95463 -0.00032 -0.00004 -0.00000 -0.00004 1.95459 A6 2.13392 0.00065 0.00007 0.00003 0.00010 2.13403 A7 1.91369 0.00000 -0.00000 0.00000 0.00000 1.91369 A8 1.91576 0.00000 0.00000 0.00003 0.00003 1.91578 A9 1.91578 -0.00000 0.00000 -0.00001 -0.00001 1.91576 A10 1.92224 -0.00000 -0.00000 -0.00001 -0.00001 1.92224 A11 1.92224 0.00000 -0.00000 0.00000 0.00000 1.92224 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.29271 -0.00003 0.00001 0.00016 0.00017 2.29288 A14 1.88165 -0.00033 -0.00004 0.00003 -0.00001 1.88163 A15 1.91369 0.00000 -0.00000 0.00000 0.00000 1.91369 A16 1.91578 -0.00000 0.00000 -0.00001 -0.00001 1.91576 A17 1.91576 0.00000 0.00000 0.00002 0.00002 1.91578 A18 1.92224 0.00000 -0.00000 0.00000 0.00000 1.92224 A19 1.92224 -0.00000 -0.00000 -0.00001 -0.00001 1.92224 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.29250 -0.00003 0.00001 0.00017 0.00017 2.29267 A22 1.88166 -0.00033 -0.00004 0.00002 -0.00002 1.88164 A23 3.11646 -0.00029 -0.00004 -0.00023 -0.00026 3.11620 A24 3.11674 -0.00029 -0.00004 -0.00022 -0.00026 3.11648 A25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14159 0.00000 -0.00000 0.00002 0.00002 3.14161 D1 -0.00005 0.00000 -0.00000 0.00011 0.00011 0.00006 D2 2.11374 0.00000 -0.00000 0.00011 0.00010 2.11384 D3 -2.11384 0.00000 -0.00000 0.00010 0.00010 -2.11374 D4 -3.14154 -0.00000 0.00000 -0.00012 -0.00012 3.14153 D5 -1.02774 -0.00000 0.00000 -0.00013 -0.00013 -1.02787 D6 1.02786 -0.00000 0.00000 -0.00013 -0.00013 1.02774 D7 -3.14153 -0.00000 0.00000 -0.00013 -0.00013 3.14153 D8 -0.00006 0.00000 -0.00000 0.00013 0.00013 0.00007 D9 3.14154 0.00000 -0.00000 0.00012 0.00012 -3.14153 D10 0.00005 -0.00000 0.00000 -0.00010 -0.00010 -0.00005 D11 0.00006 -0.00000 0.00000 -0.00012 -0.00011 -0.00006 D12 2.11384 -0.00000 0.00000 -0.00011 -0.00011 2.11373 D13 -2.11374 -0.00000 0.00000 -0.00011 -0.00011 -2.11385 D14 3.14153 0.00000 -0.00000 0.00013 0.00013 -3.14153 D15 -1.02787 0.00000 -0.00000 0.00013 0.00013 -1.02773 D16 1.02774 0.00000 -0.00000 0.00013 0.00013 1.02787 D17 3.14153 0.00000 -0.00000 0.00013 0.00013 -3.14152 D18 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D19 -3.14153 -0.00000 0.00000 -0.00013 -0.00013 3.14153 D20 -0.00005 0.00000 -0.00000 0.00010 0.00010 0.00005 D21 -0.00006 0.00000 -0.00000 0.00010 0.00010 0.00005 D22 0.00005 -0.00000 0.00000 -0.00013 -0.00012 -0.00007 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-9.177613D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.23 -DE/DX = -0.0028 ! ! R2 R(1,10) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,14) 1.208 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3518 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.208 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3518 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.0613 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.9729 -DE/DX = -0.0005 ! ! R13 R(9,14) 3.0619 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9729 -DE/DX = -0.0005 ! ! A1 A(10,1,14) 125.743 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9921 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2649 -DE/DX = 0.0006 ! ! A4 A(3,2,7) 125.743 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9923 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2647 -DE/DX = 0.0006 ! ! A7 A(2,3,4) 109.6462 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7647 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7658 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1365 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1363 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3609 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.3624 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.8105 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6462 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7658 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7648 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1363 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1365 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3609 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.3503 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.811 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.56 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.5761 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0031 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1083 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.114 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0032 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8854 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8923 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0035 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0034 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0032 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0028 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0032 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1141 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1082 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0034 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8925 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8852 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0035 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0037 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0034 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0029 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0032 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00878027 RMS(Int)= 0.00370294 Iteration 2 RMS(Cart)= 0.00002027 RMS(Int)= 0.00370293 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00370293 Iteration 1 RMS(Cart)= 0.00243235 RMS(Int)= 0.00102726 Iteration 2 RMS(Cart)= 0.00067461 RMS(Int)= 0.00112555 Iteration 3 RMS(Cart)= 0.00018718 RMS(Int)= 0.00118345 Iteration 4 RMS(Cart)= 0.00005194 RMS(Int)= 0.00120143 Iteration 5 RMS(Cart)= 0.00001441 RMS(Int)= 0.00120656 Iteration 6 RMS(Cart)= 0.00000400 RMS(Int)= 0.00120799 Iteration 7 RMS(Cart)= 0.00000111 RMS(Int)= 0.00120839 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00120850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068152 -0.000067 -0.779127 2 6 0 0.068220 0.000065 4.479104 3 6 0 0.083880 0.000005 5.980804 4 1 0 -0.935546 -0.000007 6.356767 5 1 0 0.618504 -0.879541 6.344376 6 1 0 0.618506 0.879526 6.344427 7 8 0 -0.917936 0.000038 3.775438 8 8 0 1.314885 -0.000000 3.951078 9 1 0 1.233619 -0.000019 2.975874 10 6 0 -0.084191 0.000008 -2.280824 11 1 0 0.935140 0.000035 -2.657044 12 1 0 -0.618898 -0.879516 -2.644322 13 1 0 -0.618916 0.879551 -2.644253 14 8 0 0.918179 -0.000039 -0.075711 15 8 0 -1.314687 -0.000023 -0.250789 16 1 0 -1.233187 -0.000015 0.724398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.260000 0.000000 3 C 6.761641 1.501781 0.000000 4 H 7.188418 2.129122 1.086544 0.000000 5 H 7.210359 2.134422 1.091607 1.785722 0.000000 6 H 7.210423 2.134407 1.091606 1.785723 1.759067 7 O 4.633163 1.211466 2.422246 2.581389 3.119896 8 O 4.928248 1.353878 2.373849 3.294204 2.643183 9 H 3.974247 1.902066 3.217375 4.016928 3.535355 10 C 1.501783 6.761646 8.263338 8.679446 8.698360 11 H 2.129123 7.188614 8.679693 9.205882 9.049833 12 H 2.134409 7.210339 8.698290 9.049497 9.073470 13 H 2.134423 7.210261 8.698226 9.049433 9.242352 14 O 1.211463 4.633441 6.113708 6.694257 6.486975 15 O 1.353880 4.927912 6.386606 6.618424 6.928707 16 H 1.902077 3.973849 5.418899 5.640227 5.982180 6 7 8 9 10 6 H 0.000000 7 O 3.119913 0.000000 8 O 2.643224 2.239718 0.000000 9 H 3.535408 2.295319 0.978584 0.000000 10 C 8.698407 6.113382 6.387019 5.419364 0.000000 11 H 9.049875 6.694081 6.619024 5.640821 1.086544 12 H 9.242456 6.486628 6.929095 5.982636 1.091606 13 H 9.073454 6.486554 6.929039 5.982588 1.091607 14 O 6.487034 4.266458 4.046283 3.067845 2.422245 15 O 6.928759 4.045727 4.956847 4.111595 2.373850 16 H 5.982230 3.067283 4.111463 3.339802 3.217383 11 12 13 14 15 11 H 0.000000 12 H 1.785723 0.000000 13 H 1.785722 1.759067 0.000000 14 O 2.581389 3.119911 3.119895 0.000000 15 O 3.294205 2.643223 2.643184 2.239719 0.000000 16 H 4.016939 3.535413 3.535361 2.295333 0.978587 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6670314 0.5230941 0.4817374 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 343.6964984680 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.34D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001233 -0.000042 -0.000000 Rot= 1.000000 0.000006 0.000176 0.000007 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346209859 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107318 0.000018493 0.011416236 2 6 -0.002108007 -0.000019147 -0.011417189 3 6 0.000149229 0.000005612 -0.000715916 4 1 -0.000020111 0.000000578 -0.000097955 5 1 -0.000006474 -0.000014505 -0.000072751 6 1 -0.000006346 0.000015268 -0.000068883 7 8 0.002559010 0.000006661 0.004808198 8 8 0.000013549 0.000004923 -0.002056872 9 1 -0.000643355 0.000000556 0.005766719 10 6 -0.000149279 -0.000005457 0.000715938 11 1 0.000020155 -0.000000565 0.000097949 12 1 0.000006371 -0.000015238 0.000068916 13 1 0.000006496 0.000014492 0.000072693 14 8 -0.002558158 -0.000006468 -0.004806799 15 8 -0.000012426 -0.000004827 0.002057578 16 1 0.000642029 -0.000000377 -0.005767862 ------------------------------------------------------------------- Cartesian Forces: Max 0.011417189 RMS 0.002907640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007648352 RMS 0.001456211 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00668 0.00743 0.00744 0.01675 0.01793 Eigenvalues --- 0.02701 0.03038 0.03432 0.03575 0.03962 Eigenvalues --- 0.06523 0.06859 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11510 0.11831 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22427 Eigenvalues --- 0.23688 0.26658 0.30432 0.33035 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41928 0.45079 0.52815 0.62073 0.86401 Eigenvalues --- 0.896901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.87696588D-04 EMin= 6.68281535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00914510 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00003341 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00765 0.00000 0.00000 -0.00000 9.93996 R2 2.83796 -0.00095 0.00000 0.00007 0.00007 2.83802 R3 2.28933 -0.00372 0.00000 -0.00678 -0.00677 2.28256 R4 2.55846 -0.00135 0.00000 -0.00365 -0.00365 2.55482 R5 2.83796 -0.00095 0.00000 0.00007 0.00007 2.83802 R6 2.28934 -0.00372 0.00000 -0.00679 -0.00678 2.28256 R7 2.55846 -0.00135 0.00000 -0.00365 -0.00364 2.55482 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R11 5.79632 0.00189 0.00000 0.04713 0.04714 5.84346 R12 1.84926 -0.00380 0.00000 -0.01106 -0.01105 1.83821 R13 5.79739 0.00189 0.00000 0.04719 0.04721 5.84459 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R17 1.84926 -0.00380 0.00000 -0.01106 -0.01105 1.83821 A1 2.20098 -0.00051 0.00000 -0.00623 -0.00623 2.19476 A2 1.96101 -0.00080 0.00000 -0.00665 -0.00664 1.95437 A3 2.12119 0.00131 0.00000 0.01288 0.01287 2.13406 A4 2.20098 -0.00051 0.00000 -0.00623 -0.00623 2.19476 A5 1.96101 -0.00080 0.00000 -0.00665 -0.00664 1.95437 A6 2.12119 0.00131 0.00000 0.01288 0.01287 2.13406 A7 1.91369 -0.00012 0.00000 -0.00003 -0.00003 1.91366 A8 1.91578 -0.00007 0.00000 0.00002 0.00002 1.91581 A9 1.91576 -0.00006 0.00000 0.00002 0.00002 1.91578 A10 1.92224 0.00008 0.00000 -0.00001 -0.00001 1.92223 A11 1.92224 0.00008 0.00000 -0.00001 -0.00001 1.92223 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.29352 -0.00029 0.00000 0.00113 0.00113 2.29465 A14 1.88830 -0.00146 0.00000 -0.00713 -0.00713 1.88117 A15 1.91369 -0.00012 0.00000 -0.00003 -0.00003 1.91366 A16 1.91576 -0.00006 0.00000 0.00002 0.00002 1.91578 A17 1.91578 -0.00007 0.00000 0.00002 0.00002 1.91581 A18 1.92224 0.00008 0.00000 -0.00001 -0.00001 1.92223 A19 1.92224 0.00008 0.00000 -0.00001 -0.00001 1.92223 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.29331 -0.00029 0.00000 0.00111 0.00111 2.29442 A22 1.88831 -0.00146 0.00000 -0.00713 -0.00713 1.88118 A23 3.12173 0.00044 0.00000 -0.00688 -0.00687 3.11486 A24 3.12201 0.00044 0.00000 -0.00686 -0.00686 3.11516 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14161 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D1 0.00006 -0.00000 0.00000 0.00001 0.00001 0.00006 D2 2.11384 -0.00001 0.00000 -0.00001 -0.00001 2.11383 D3 -2.11374 0.00001 0.00000 0.00003 0.00003 -2.11371 D4 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D5 -1.02787 -0.00001 0.00000 -0.00003 -0.00003 -1.02790 D6 1.02773 0.00001 0.00000 0.00001 0.00001 1.02774 D7 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D8 0.00007 -0.00000 0.00000 0.00001 0.00001 0.00007 D9 -3.14153 -0.00000 0.00000 0.00001 0.00001 -3.14152 D10 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D11 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D12 2.11373 -0.00001 0.00000 -0.00003 -0.00003 2.11371 D13 -2.11385 0.00001 0.00000 0.00001 0.00001 -2.11384 D14 -3.14153 -0.00000 0.00000 0.00001 0.00001 -3.14152 D15 -1.02773 -0.00001 0.00000 -0.00001 -0.00001 -1.02774 D16 1.02787 0.00001 0.00000 0.00003 0.00003 1.02790 D17 -3.14152 -0.00000 0.00000 0.00002 0.00002 -3.14151 D18 -0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D19 3.14153 0.00000 0.00000 -0.00001 -0.00001 3.14152 D20 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00006 D21 0.00005 -0.00000 0.00000 0.00002 0.00002 0.00007 D22 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 Item Value Threshold Converged? Maximum Force 0.003357 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.034487 0.001800 NO RMS Displacement 0.009156 0.001200 NO Predicted change in Energy=-1.948532D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072783 -0.000074 -0.779004 2 6 0 0.072861 0.000080 4.478978 3 6 0 0.084051 -0.000005 5.980753 4 1 0 -0.936502 -0.000028 6.353648 5 1 0 0.617573 -0.879556 6.345926 6 1 0 0.617565 0.879517 6.346002 7 8 0 -0.912650 0.000049 3.780595 8 8 0 1.322765 0.000017 3.963701 9 1 0 1.244400 0.000007 2.994124 10 6 0 -0.084378 -0.000000 -2.280777 11 1 0 0.936075 0.000021 -2.653947 12 1 0 -0.617989 -0.879525 -2.645876 13 1 0 -0.617999 0.879547 -2.645812 14 8 0 0.912916 -0.000042 -0.080887 15 8 0 -1.322550 -0.000010 -0.263394 16 1 0 -1.243936 0.000004 0.706165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.259999 0.000000 3 C 6.761576 1.501816 0.000000 4 H 7.184757 2.129131 1.086545 0.000000 5 H 7.212122 2.134470 1.091607 1.785715 0.000000 6 H 7.212210 2.134453 1.091605 1.785716 1.759072 7 O 4.636305 1.207879 2.415390 2.573164 3.113874 8 O 4.943764 1.351951 2.367047 3.288789 2.635515 9 H 3.996431 1.891374 3.204117 4.005339 3.521523 10 C 1.501817 6.761584 8.263246 8.676370 8.699790 11 H 2.129132 7.184968 8.676634 9.200180 9.048359 12 H 2.134455 7.212110 8.699721 9.048005 9.076294 13 H 2.134471 7.212031 8.699662 9.047949 9.245131 14 O 1.207878 4.636601 6.118047 6.695042 6.493435 15 O 1.351951 4.943406 6.400617 6.628293 6.944118 16 H 1.891382 3.996008 5.439194 5.655845 6.003811 6 7 8 9 10 6 H 0.000000 7 O 3.113894 0.000000 8 O 2.635562 2.242902 0.000000 9 H 3.521583 2.295953 0.972739 0.000000 10 C 8.699861 6.117700 6.401059 5.439690 0.000000 11 H 9.048428 6.694857 6.628936 5.656480 1.086545 12 H 9.245253 6.493074 6.944540 6.004304 1.091606 13 H 9.076307 6.493000 6.944480 6.004248 1.091607 14 O 6.493517 4.271268 4.065300 3.092826 2.415390 15 O 6.944187 4.064709 4.986584 4.147367 2.367045 16 H 6.003873 3.092227 4.147227 3.380321 3.204121 11 12 13 14 15 11 H 0.000000 12 H 1.785716 0.000000 13 H 1.785715 1.759072 0.000000 14 O 2.573164 3.113893 3.113875 0.000000 15 O 3.288788 2.635560 2.635514 2.242903 0.000000 16 H 4.005346 3.521585 3.521526 2.295966 0.972740 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6514525 0.5217039 0.4804458 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 343.8189052480 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.36D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001991 0.000003 -0.000000 Rot= 1.000000 0.000001 -0.000286 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346405190 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097360 0.000020962 0.003754506 2 6 -0.000097574 -0.000021939 -0.003754552 3 6 -0.000001340 0.000006521 -0.000001003 4 1 -0.000000159 0.000000660 -0.000000020 5 1 -0.000000130 0.000000430 -0.000002267 6 1 0.000000011 0.000000441 0.000002194 7 8 0.000001765 0.000007609 0.000020075 8 8 -0.000006127 0.000005883 0.000007426 9 1 0.000006273 0.000000327 0.000015672 10 6 0.000001399 -0.000006232 0.000000953 11 1 0.000000166 -0.000000631 -0.000000019 12 1 -0.000000004 -0.000000414 -0.000002092 13 1 0.000000134 -0.000000416 0.000002171 14 8 -0.000001719 -0.000007261 -0.000020545 15 8 0.000006233 -0.000005597 -0.000007343 16 1 -0.000006287 -0.000000343 -0.000015156 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754552 RMS 0.000766686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710039 RMS 0.000395324 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 53 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-1.95D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.42D-02 DXNew= 5.0454D-01 2.2265D-01 Trust test= 1.00D+00 RLast= 7.42D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.00743 0.00744 0.01689 0.01795 Eigenvalues --- 0.02706 0.03049 0.03431 0.03576 0.03964 Eigenvalues --- 0.06548 0.06888 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11519 0.11831 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22428 Eigenvalues --- 0.23701 0.26668 0.30435 0.33037 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41929 0.45084 0.52863 0.62070 0.86461 Eigenvalues --- 0.896941000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.81015438D-08 EMin= 6.70545228D-03 Quartic linear search produced a step of 0.00540. Iteration 1 RMS(Cart)= 0.00017892 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.93996 -0.00271 -0.00000 0.00000 0.00000 9.93996 R2 2.83802 -0.00000 0.00000 0.00001 0.00001 2.83804 R3 2.28256 -0.00031 -0.00004 0.00001 -0.00003 2.28253 R4 2.55482 -0.00019 -0.00002 -0.00001 -0.00003 2.55479 R5 2.83802 -0.00000 0.00000 0.00001 0.00001 2.83804 R6 2.28256 -0.00031 -0.00004 0.00001 -0.00003 2.28253 R7 2.55482 -0.00019 -0.00002 -0.00001 -0.00003 2.55479 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R11 5.84346 -0.00050 0.00025 0.00012 0.00038 5.84384 R12 1.83821 -0.00052 -0.00006 0.00002 -0.00004 1.83817 R13 5.84459 -0.00050 0.00026 0.00013 0.00038 5.84498 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R16 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R17 1.83821 -0.00052 -0.00006 0.00002 -0.00004 1.83817 A1 2.19476 -0.00031 -0.00003 -0.00003 -0.00006 2.19469 A2 1.95437 -0.00031 -0.00004 -0.00000 -0.00004 1.95433 A3 2.13406 0.00062 0.00007 0.00003 0.00010 2.13416 A4 2.19476 -0.00031 -0.00003 -0.00003 -0.00006 2.19469 A5 1.95437 -0.00031 -0.00004 -0.00000 -0.00004 1.95433 A6 2.13406 0.00062 0.00007 0.00003 0.00010 2.13416 A7 1.91366 0.00000 -0.00000 0.00000 0.00000 1.91366 A8 1.91581 -0.00000 0.00000 -0.00002 -0.00002 1.91579 A9 1.91578 0.00000 0.00000 0.00003 0.00003 1.91581 A10 1.92223 0.00000 -0.00000 0.00000 0.00000 1.92223 A11 1.92223 -0.00000 -0.00000 -0.00001 -0.00001 1.92222 A12 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.29465 -0.00002 0.00001 0.00016 0.00017 2.29482 A14 1.88117 -0.00032 -0.00004 0.00002 -0.00001 1.88116 A15 1.91366 0.00000 -0.00000 0.00000 0.00000 1.91366 A16 1.91578 0.00000 0.00000 0.00003 0.00003 1.91581 A17 1.91581 -0.00000 0.00000 -0.00002 -0.00002 1.91579 A18 1.92223 -0.00000 -0.00000 -0.00001 -0.00001 1.92222 A19 1.92223 0.00000 -0.00000 0.00000 0.00000 1.92223 A20 1.87380 0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.29442 -0.00002 0.00001 0.00017 0.00017 2.29459 A22 1.88118 -0.00032 -0.00004 0.00002 -0.00002 1.88117 A23 3.11486 -0.00028 -0.00004 -0.00022 -0.00026 3.11460 A24 3.11516 -0.00028 -0.00004 -0.00022 -0.00025 3.11490 A25 3.14160 -0.00000 0.00000 -0.00002 -0.00002 3.14158 A26 3.14159 -0.00000 -0.00000 0.00001 0.00001 3.14161 D1 0.00006 -0.00000 0.00000 -0.00014 -0.00014 -0.00007 D2 2.11383 -0.00000 -0.00000 -0.00013 -0.00013 2.11370 D3 -2.11371 -0.00000 0.00000 -0.00013 -0.00013 -2.11384 D4 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14152 D5 -1.02790 0.00000 -0.00000 0.00016 0.00016 -1.02774 D6 1.02774 0.00000 0.00000 0.00016 0.00016 1.02790 D7 3.14152 0.00000 -0.00000 0.00016 0.00016 -3.14151 D8 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00008 D9 -3.14152 -0.00000 0.00000 -0.00015 -0.00015 3.14152 D10 -0.00006 0.00000 -0.00000 0.00013 0.00013 0.00007 D11 -0.00007 0.00000 -0.00000 0.00014 0.00014 0.00007 D12 2.11371 0.00000 -0.00000 0.00014 0.00014 2.11384 D13 -2.11384 0.00000 0.00000 0.00013 0.00013 -2.11370 D14 -3.14152 -0.00000 0.00000 -0.00016 -0.00016 3.14151 D15 -1.02774 -0.00000 -0.00000 -0.00017 -0.00017 -1.02791 D16 1.02790 -0.00000 0.00000 -0.00017 -0.00017 1.02773 D17 -3.14151 -0.00000 0.00000 -0.00017 -0.00017 3.14151 D18 -0.00007 0.00000 -0.00000 0.00016 0.00016 0.00009 D19 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14151 D20 0.00006 -0.00000 0.00000 -0.00014 -0.00014 -0.00007 D21 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00009 D22 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.055552D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.26 -DE/DX = -0.0027 ! ! R2 R(1,10) 1.5018 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2079 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.352 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2079 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.352 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.0922 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.9727 -DE/DX = -0.0005 ! ! R13 R(9,14) 3.0928 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9727 -DE/DX = -0.0005 ! ! A1 A(10,1,14) 125.7503 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.977 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2728 -DE/DX = 0.0006 ! ! A4 A(3,2,7) 125.7503 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9772 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2726 -DE/DX = 0.0006 ! ! A7 A(2,3,4) 109.6446 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7676 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7663 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1354 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1356 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.361 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.4735 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.7833 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6446 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7664 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7676 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1356 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1354 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.361 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.4606 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.7838 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.4681 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.4853 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0004 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0037 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1135 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1067 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0042 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8944 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8854 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0044 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0042 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0041 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0034 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.004 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1064 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1138 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0043 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8854 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8944 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0049 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0042 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0043 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0036 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0037 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00879509 RMS(Int)= 0.00370122 Iteration 2 RMS(Cart)= 0.00002053 RMS(Int)= 0.00370121 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00370121 Iteration 1 RMS(Cart)= 0.00243413 RMS(Int)= 0.00102584 Iteration 2 RMS(Cart)= 0.00067448 RMS(Int)= 0.00112394 Iteration 3 RMS(Cart)= 0.00018698 RMS(Int)= 0.00118168 Iteration 4 RMS(Cart)= 0.00005184 RMS(Int)= 0.00119959 Iteration 5 RMS(Cart)= 0.00001437 RMS(Int)= 0.00120469 Iteration 6 RMS(Cart)= 0.00000398 RMS(Int)= 0.00120611 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00120651 Iteration 8 RMS(Cart)= 0.00000031 RMS(Int)= 0.00120662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070356 0.000076 -0.794076 2 6 0 0.070434 -0.000084 4.494050 3 6 0 0.084964 0.000010 5.995804 4 1 0 -0.934757 0.000046 6.370970 5 1 0 0.619280 -0.879513 6.359877 6 1 0 0.619306 0.879555 6.359792 7 8 0 -0.914992 -0.000044 3.789598 8 8 0 1.317766 -0.000028 3.967242 9 1 0 1.237043 -0.000022 2.992118 10 6 0 -0.085292 0.000005 -2.295827 11 1 0 0.934328 -0.000008 -2.671269 12 1 0 -0.619717 -0.879543 -2.659685 13 1 0 -0.619720 0.879525 -2.659744 14 8 0 0.915258 0.000042 -0.089892 15 8 0 -1.317549 -0.000000 -0.266934 16 1 0 -1.236576 -0.000018 0.708172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.290000 0.000000 3 C 6.791656 1.501824 0.000000 4 H 7.216999 2.129140 1.086545 0.000000 5 H 7.240740 2.134464 1.091606 1.785715 0.000000 6 H 7.240646 2.134484 1.091608 1.785713 1.759068 7 O 4.660845 1.211329 2.422242 2.581448 3.119903 8 O 4.959540 1.354018 2.373787 3.294202 2.643119 9 H 4.005566 1.901782 3.217051 4.016635 3.535101 10 C 1.501825 6.791663 8.293379 8.708327 8.728756 11 H 2.129141 7.217209 8.708592 9.233394 9.079338 12 H 2.134484 7.240558 8.728555 9.078857 9.104263 13 H 2.134467 7.240634 8.728610 9.078905 9.272696 14 O 1.211326 4.661143 6.142075 6.720513 6.516191 15 O 1.354020 4.959179 6.417860 6.648932 6.959847 16 H 1.901794 4.005139 5.450276 5.670835 6.013275 6 7 8 9 10 6 H 0.000000 7 O 3.119882 0.000000 8 O 2.643068 2.239814 0.000000 9 H 3.535036 2.295045 0.978460 0.000000 10 C 8.728678 6.141726 6.418302 5.450774 0.000000 11 H 9.079258 6.720326 6.649575 5.671471 1.086545 12 H 9.272571 6.515670 6.960140 6.013650 1.091608 13 H 9.104241 6.515737 6.960202 6.013710 1.091606 14 O 6.516100 4.289553 4.077052 3.098763 2.422241 15 O 6.959779 4.076457 4.987297 4.140937 2.373788 16 H 6.013214 3.098160 4.140796 3.366778 3.217059 11 12 13 14 15 11 H 0.000000 12 H 1.785713 0.000000 13 H 1.785715 1.759068 0.000000 14 O 2.581447 3.119880 3.119902 0.000000 15 O 3.294204 2.643071 2.643118 2.239815 0.000000 16 H 4.016646 3.535045 3.535105 2.295059 0.978462 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6661545 0.5178508 0.4772807 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 343.1075718183 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.39D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001248 0.000041 -0.000000 Rot= 1.000000 -0.000007 0.000178 -0.000009 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346004092 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002109778 -0.000022773 0.011260574 2 6 -0.002110506 0.000023998 -0.011261564 3 6 0.000148996 -0.000007049 -0.000715521 4 1 -0.000019973 -0.000000725 -0.000097816 5 1 -0.000006309 -0.000015351 -0.000068391 6 1 -0.000006442 0.000014414 -0.000073271 7 8 0.002560815 -0.000008449 0.004813348 8 8 0.000019539 -0.000006450 -0.002059914 9 1 -0.000648139 -0.000000323 0.005764074 10 6 -0.000149066 0.000006652 0.000715560 11 1 0.000020017 0.000000683 0.000097826 12 1 0.000006462 -0.000014422 0.000073113 13 1 0.000006335 0.000015304 0.000068522 14 8 -0.002559905 0.000007969 -0.004811829 15 8 -0.000018361 0.000006027 0.002060613 16 1 0.000646762 0.000000495 -0.005765321 ------------------------------------------------------------------- Cartesian Forces: Max 0.011261564 RMS 0.002882651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007533066 RMS 0.001443594 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00665 0.00743 0.00744 0.01675 0.01790 Eigenvalues --- 0.02704 0.03038 0.03425 0.03576 0.03962 Eigenvalues --- 0.06540 0.06873 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11517 0.11832 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22429 Eigenvalues --- 0.23694 0.26662 0.30434 0.33035 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41941 0.45079 0.52834 0.62082 0.86411 Eigenvalues --- 0.896961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.86845828D-04 EMin= 6.64769714D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915077 RMS(Int)= 0.00002411 Iteration 2 RMS(Cart)= 0.00003331 RMS(Int)= 0.00000415 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000415 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.99665 -0.00753 0.00000 0.00000 -0.00000 9.99665 R2 2.83804 -0.00095 0.00000 0.00006 0.00006 2.83810 R3 2.28907 -0.00371 0.00000 -0.00677 -0.00677 2.28231 R4 2.55873 -0.00134 0.00000 -0.00364 -0.00364 2.55509 R5 2.83804 -0.00095 0.00000 0.00006 0.00006 2.83810 R6 2.28908 -0.00371 0.00000 -0.00678 -0.00677 2.28231 R7 2.55872 -0.00134 0.00000 -0.00364 -0.00363 2.55509 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R10 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R11 5.85467 0.00191 0.00000 0.04709 0.04710 5.90178 R12 1.84902 -0.00378 0.00000 -0.01103 -0.01102 1.83800 R13 5.85581 0.00191 0.00000 0.04716 0.04717 5.90299 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R15 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R17 1.84903 -0.00378 0.00000 -0.01103 -0.01102 1.83800 A1 2.20111 -0.00050 0.00000 -0.00624 -0.00623 2.19488 A2 1.96074 -0.00079 0.00000 -0.00663 -0.00662 1.95412 A3 2.12134 0.00128 0.00000 0.01287 0.01285 2.13419 A4 2.20111 -0.00050 0.00000 -0.00623 -0.00623 2.19488 A5 1.96074 -0.00079 0.00000 -0.00663 -0.00662 1.95412 A6 2.12133 0.00128 0.00000 0.01286 0.01285 2.13418 A7 1.91366 -0.00012 0.00000 -0.00003 -0.00003 1.91363 A8 1.91579 -0.00006 0.00000 0.00004 0.00004 1.91583 A9 1.91581 -0.00007 0.00000 -0.00000 -0.00000 1.91581 A10 1.92223 0.00008 0.00000 -0.00002 -0.00002 1.92221 A11 1.92222 0.00008 0.00000 -0.00001 -0.00001 1.92222 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.29542 -0.00030 0.00000 0.00112 0.00112 2.29654 A14 1.88782 -0.00145 0.00000 -0.00712 -0.00711 1.88072 A15 1.91366 -0.00012 0.00000 -0.00003 -0.00003 1.91363 A16 1.91581 -0.00007 0.00000 -0.00000 -0.00000 1.91581 A17 1.91579 -0.00006 0.00000 0.00004 0.00004 1.91583 A18 1.92222 0.00008 0.00000 -0.00001 -0.00001 1.92221 A19 1.92223 0.00008 0.00000 -0.00002 -0.00002 1.92221 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.29519 -0.00030 0.00000 0.00110 0.00110 2.29629 A22 1.88784 -0.00145 0.00000 -0.00712 -0.00711 1.88073 A23 3.12016 0.00046 0.00000 -0.00687 -0.00686 3.11330 A24 3.12046 0.00046 0.00000 -0.00685 -0.00684 3.11362 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14161 0.00000 0.00000 -0.00002 -0.00001 3.14159 D1 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D2 2.11370 -0.00001 0.00000 0.00011 0.00011 2.11381 D3 -2.11384 0.00001 0.00000 0.00014 0.00014 -2.11370 D4 -3.14152 -0.00000 0.00000 -0.00015 -0.00015 3.14152 D5 -1.02774 -0.00002 0.00000 -0.00017 -0.00017 -1.02791 D6 1.02790 0.00001 0.00000 -0.00014 -0.00014 1.02777 D7 -3.14151 -0.00000 0.00000 -0.00015 -0.00015 3.14152 D8 -0.00008 0.00000 0.00000 0.00015 0.00015 0.00007 D9 3.14152 0.00000 0.00000 0.00014 0.00014 -3.14153 D10 0.00007 -0.00000 0.00000 -0.00012 -0.00013 -0.00006 D11 0.00007 -0.00000 0.00000 -0.00014 -0.00014 -0.00007 D12 2.11384 -0.00001 0.00000 -0.00015 -0.00015 2.11369 D13 -2.11370 0.00001 0.00000 -0.00011 -0.00011 -2.11382 D14 3.14151 0.00000 0.00000 0.00015 0.00015 -3.14152 D15 -1.02791 -0.00001 0.00000 0.00014 0.00014 -1.02777 D16 1.02773 0.00002 0.00000 0.00018 0.00018 1.02791 D17 3.14151 0.00000 0.00000 0.00016 0.00016 -3.14151 D18 0.00009 -0.00000 0.00000 -0.00016 -0.00016 -0.00007 D19 -3.14151 -0.00000 0.00000 -0.00015 -0.00015 3.14152 D20 -0.00007 0.00000 0.00000 0.00013 0.00013 0.00006 D21 -0.00009 0.00000 0.00000 0.00015 0.00015 0.00006 D22 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 Item Value Threshold Converged? Maximum Force 0.003353 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.034466 0.001800 NO RMS Displacement 0.009161 0.001200 NO Predicted change in Energy=-1.944264D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075003 -0.000068 -0.793949 2 6 0 0.075092 0.000075 4.493920 3 6 0 0.085117 -0.000006 5.995744 4 1 0 -0.935736 -0.000026 6.367820 5 1 0 0.618334 -0.879557 6.361363 6 1 0 0.618329 0.879517 6.361433 7 8 0 -0.909682 0.000046 3.794728 8 8 0 1.325657 0.000016 3.979869 9 1 0 1.247851 0.000008 3.010357 10 6 0 -0.085462 -0.000001 -2.295771 11 1 0 0.935284 0.000019 -2.668141 12 1 0 -0.618776 -0.879529 -2.661299 13 1 0 -0.618787 0.879545 -2.661244 14 8 0 0.909972 -0.000036 -0.095042 15 8 0 -1.325422 -0.000008 -0.279541 16 1 0 -1.247350 0.000005 0.689950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.289999 0.000000 3 C 6.791581 1.501857 0.000000 4 H 7.213307 2.129148 1.086546 0.000000 5 H 7.242424 2.134527 1.091608 1.785707 0.000000 6 H 7.242505 2.134509 1.091606 1.785708 1.759074 7 O 4.663973 1.207746 2.415388 2.573224 3.113864 8 O 4.975057 1.352096 2.367001 3.288800 2.635425 9 H 4.027740 1.891118 3.203824 4.005073 3.521245 10 C 1.501858 6.791589 8.293269 8.705215 8.730115 11 H 2.129149 7.213533 8.705498 9.227638 9.077778 12 H 2.134511 7.242398 8.730030 9.077388 9.107078 13 H 2.134528 7.242328 8.729979 9.077339 9.275362 14 O 1.207744 4.664290 6.146386 6.721251 6.522558 15 O 1.352097 4.974673 6.431860 6.658773 6.975199 16 H 1.891126 4.027287 5.470549 5.686414 6.034842 6 7 8 9 10 6 H 0.000000 7 O 3.113882 0.000000 8 O 2.635467 2.242993 0.000000 9 H 3.521299 2.295689 0.972629 0.000000 10 C 8.730181 6.146016 6.432333 5.471080 0.000000 11 H 9.077841 6.721055 6.659462 5.687094 1.086546 12 H 9.275472 6.522160 6.975639 6.035360 1.091606 13 H 9.107094 6.522094 6.975587 6.035311 1.091608 14 O 6.522633 4.294351 4.096058 3.123726 2.415388 15 O 6.975262 4.095425 5.017051 4.176741 2.366999 16 H 6.034900 3.123085 4.176593 3.407391 3.203828 11 12 13 14 15 11 H 0.000000 12 H 1.785708 0.000000 13 H 1.785707 1.759074 0.000000 14 O 2.573224 3.113881 3.113866 0.000000 15 O 3.288800 2.635465 2.635423 2.242995 0.000000 16 H 4.005081 3.521301 3.521248 2.295703 0.972630 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6505955 0.5164798 0.4760057 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 343.2330758152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.41D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001992 -0.000038 -0.000000 Rot= 1.000000 0.000007 -0.000286 0.000009 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346199002 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096646 0.000019901 0.003606486 2 6 -0.000096871 -0.000020837 -0.003606534 3 6 -0.000001292 0.000006183 -0.000001104 4 1 -0.000000156 0.000000639 -0.000000041 5 1 -0.000000119 0.000000425 -0.000002193 6 1 0.000000005 0.000000436 0.000002184 7 8 0.000002277 0.000007218 0.000020548 8 8 -0.000005626 0.000005606 0.000006577 9 1 0.000005979 0.000000272 0.000016606 10 6 0.000001350 -0.000005907 0.000001055 11 1 0.000000162 -0.000000611 0.000000005 12 1 0.000000001 -0.000000410 -0.000002083 13 1 0.000000123 -0.000000410 0.000002099 14 8 -0.000002240 -0.000006885 -0.000021030 15 8 0.000005734 -0.000005325 -0.000006521 16 1 -0.000005974 -0.000000295 -0.000016054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003606534 RMS 0.000736479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002603983 RMS 0.000379787 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 54 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-1.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 5.0454D-01 2.2245D-01 Trust test= 1.00D+00 RLast= 7.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00667 0.00743 0.00744 0.01689 0.01793 Eigenvalues --- 0.02710 0.03049 0.03425 0.03576 0.03963 Eigenvalues --- 0.06565 0.06902 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11525 0.11832 0.14867 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22430 Eigenvalues --- 0.23707 0.26672 0.30437 0.33037 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41941 0.45083 0.52882 0.62079 0.86470 Eigenvalues --- 0.897001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69686083D-08 EMin= 6.67065236D-03 Quartic linear search produced a step of 0.00546. Iteration 1 RMS(Cart)= 0.00017700 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 9.99665 -0.00260 -0.00000 0.00000 0.00000 9.99665 R2 2.83810 -0.00000 0.00000 0.00001 0.00001 2.83812 R3 2.28231 -0.00030 -0.00004 0.00001 -0.00003 2.28228 R4 2.55509 -0.00018 -0.00002 -0.00001 -0.00003 2.55506 R5 2.83810 -0.00000 0.00000 0.00001 0.00001 2.83811 R6 2.28231 -0.00030 -0.00004 0.00001 -0.00003 2.28228 R7 2.55509 -0.00018 -0.00002 -0.00001 -0.00003 2.55506 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R11 5.90178 -0.00048 0.00026 0.00012 0.00038 5.90215 R12 1.83800 -0.00050 -0.00006 0.00002 -0.00004 1.83796 R13 5.90299 -0.00048 0.00026 0.00013 0.00039 5.90337 R14 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R16 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.83800 -0.00050 -0.00006 0.00002 -0.00004 1.83797 A1 2.19488 -0.00030 -0.00003 -0.00003 -0.00006 2.19482 A2 1.95412 -0.00030 -0.00004 -0.00000 -0.00004 1.95408 A3 2.13419 0.00060 0.00007 0.00003 0.00010 2.13429 A4 2.19488 -0.00030 -0.00003 -0.00003 -0.00006 2.19482 A5 1.95412 -0.00030 -0.00004 -0.00000 -0.00004 1.95408 A6 2.13418 0.00060 0.00007 0.00003 0.00010 2.13429 A7 1.91363 -0.00000 -0.00000 0.00000 0.00000 1.91364 A8 1.91583 -0.00000 0.00000 -0.00002 -0.00002 1.91582 A9 1.91581 0.00000 -0.00000 0.00003 0.00003 1.91584 A10 1.92221 0.00000 -0.00000 0.00000 0.00000 1.92221 A11 1.92222 -0.00000 -0.00000 -0.00001 -0.00001 1.92221 A12 1.87380 -0.00000 0.00000 -0.00001 -0.00001 1.87379 A13 2.29654 -0.00002 0.00001 0.00016 0.00017 2.29670 A14 1.88072 -0.00031 -0.00004 0.00002 -0.00002 1.88070 A15 1.91363 0.00000 -0.00000 0.00000 0.00000 1.91364 A16 1.91581 0.00000 -0.00000 0.00003 0.00003 1.91584 A17 1.91583 -0.00000 0.00000 -0.00002 -0.00001 1.91582 A18 1.92221 -0.00000 -0.00000 -0.00001 -0.00001 1.92221 A19 1.92221 0.00000 -0.00000 0.00000 0.00000 1.92221 A20 1.87380 -0.00000 0.00000 -0.00001 -0.00001 1.87379 A21 2.29629 -0.00002 0.00001 0.00016 0.00017 2.29646 A22 1.88073 -0.00031 -0.00004 0.00002 -0.00002 1.88071 A23 3.11330 -0.00027 -0.00004 -0.00022 -0.00026 3.11304 A24 3.11362 -0.00027 -0.00004 -0.00021 -0.00025 3.11337 A25 3.14160 -0.00000 0.00000 -0.00002 -0.00002 3.14158 A26 3.14159 -0.00000 -0.00000 0.00001 0.00001 3.14160 D1 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D2 2.11381 -0.00000 0.00000 -0.00012 -0.00012 2.11369 D3 -2.11370 -0.00000 0.00000 -0.00012 -0.00012 -2.11382 D4 3.14152 0.00000 -0.00000 0.00014 0.00014 -3.14152 D5 -1.02791 0.00000 -0.00000 0.00015 0.00015 -1.02776 D6 1.02777 0.00000 -0.00000 0.00015 0.00015 1.02792 D7 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14151 D8 0.00007 -0.00000 0.00000 -0.00015 -0.00015 -0.00007 D9 -3.14153 -0.00000 0.00000 -0.00014 -0.00014 3.14152 D10 -0.00006 0.00000 -0.00000 0.00012 0.00012 0.00006 D11 -0.00007 0.00000 -0.00000 0.00014 0.00014 0.00007 D12 2.11369 0.00000 -0.00000 0.00013 0.00013 2.11382 D13 -2.11382 0.00000 -0.00000 0.00013 0.00013 -2.11369 D14 -3.14152 -0.00000 0.00000 -0.00015 -0.00015 3.14151 D15 -1.02777 -0.00000 0.00000 -0.00016 -0.00016 -1.02792 D16 1.02791 -0.00000 0.00000 -0.00016 -0.00016 1.02775 D17 -3.14151 -0.00000 0.00000 -0.00016 -0.00016 3.14151 D18 -0.00007 0.00000 -0.00000 0.00015 0.00015 0.00008 D19 3.14152 0.00000 -0.00000 0.00015 0.00015 -3.14152 D20 0.00006 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D21 0.00006 -0.00000 0.00000 -0.00015 -0.00015 -0.00009 D22 -0.00007 0.00000 -0.00000 0.00012 0.00012 0.00005 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-1.030150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.29 -DE/DX = -0.0026 ! ! R2 R(1,10) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2077 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3521 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2077 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3521 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.1231 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.9726 -DE/DX = -0.0005 ! ! R13 R(9,14) 3.1237 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9726 -DE/DX = -0.0005 ! ! A1 A(10,1,14) 125.7573 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9627 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.28 -DE/DX = 0.0006 ! ! A4 A(3,2,7) 125.7574 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9629 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2798 -DE/DX = 0.0006 ! ! A7 A(2,3,4) 109.6431 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7692 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7679 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1345 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1348 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.361 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.5818 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.757 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6431 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.768 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7692 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1348 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1345 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.361 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.5679 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.7576 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.3787 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.3971 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0004 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0035 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1123 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1059 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.004 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8951 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8867 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.004 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0042 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0038 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0033 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0038 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1055 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1127 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.004 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8867 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8951 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0045 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.004 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0035 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0035 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00880989 RMS(Int)= 0.00369952 Iteration 2 RMS(Cart)= 0.00002078 RMS(Int)= 0.00369951 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00369951 Iteration 1 RMS(Cart)= 0.00243595 RMS(Int)= 0.00102445 Iteration 2 RMS(Cart)= 0.00067437 RMS(Int)= 0.00112236 Iteration 3 RMS(Cart)= 0.00018678 RMS(Int)= 0.00117993 Iteration 4 RMS(Cart)= 0.00005174 RMS(Int)= 0.00119777 Iteration 5 RMS(Cart)= 0.00001433 RMS(Int)= 0.00120285 Iteration 6 RMS(Cart)= 0.00000397 RMS(Int)= 0.00120427 Iteration 7 RMS(Cart)= 0.00000110 RMS(Int)= 0.00120466 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00120477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072549 0.000074 -0.809024 2 6 0 0.072637 -0.000081 4.508994 3 6 0 0.086048 0.000009 6.010799 4 1 0 -0.933963 0.000045 6.385178 5 1 0 0.620072 -0.879516 6.375298 6 1 0 0.620099 0.879554 6.375217 7 8 0 -0.912073 -0.000042 3.803767 8 8 0 1.320619 -0.000027 3.983382 9 1 0 1.240433 -0.000021 3.008331 10 6 0 -0.086394 0.000005 -2.310827 11 1 0 0.933509 -0.000007 -2.685500 12 1 0 -0.620534 -0.879545 -2.675102 13 1 0 -0.620539 0.879524 -2.675161 14 8 0 0.912362 0.000044 -0.104083 15 8 0 -1.320382 0.000000 -0.283053 16 1 0 -1.239929 -0.000015 0.691978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.320000 0.000000 3 C 6.821667 1.501865 0.000000 4 H 7.245590 2.129157 1.086545 0.000000 5 H 7.271031 2.134522 1.091607 1.785706 0.000000 6 H 7.270940 2.134540 1.091609 1.785705 1.759070 7 O 4.688565 1.211197 2.422238 2.581504 3.119890 8 O 4.990798 1.354152 2.373729 3.294201 2.643016 9 H 4.036846 1.901509 3.216740 4.016353 3.534802 10 C 1.501866 6.821675 8.323412 8.737211 8.759076 11 H 2.129158 7.245815 8.737494 9.260920 9.108778 12 H 2.134540 7.270844 8.758867 9.108270 9.135034 13 H 2.134524 7.270920 8.758922 9.108318 9.302911 14 O 1.211194 4.688883 6.170460 6.746808 6.545338 15 O 1.354154 4.990413 6.449080 6.679418 6.990891 16 H 1.901521 4.036390 5.481612 5.701416 6.044275 6 7 8 9 10 6 H 0.000000 7 O 3.119871 0.000000 8 O 2.642966 2.239905 0.000000 9 H 3.534740 2.294777 0.978342 0.000000 10 C 8.759000 6.170089 6.449553 5.482145 0.000000 11 H 9.108701 6.746610 6.680107 5.702097 1.086546 12 H 9.302788 6.544788 6.991210 6.044681 1.091609 13 H 9.135016 6.544855 6.991272 6.044741 1.091607 14 O 6.545249 4.312755 4.107802 3.129657 2.422237 15 O 6.990826 4.107166 5.017704 4.170250 2.373730 16 H 6.044216 3.129013 4.170101 3.393772 3.216749 11 12 13 14 15 11 H 0.000000 12 H 1.785705 0.000000 13 H 1.785706 1.759069 0.000000 14 O 2.581503 3.119869 3.119890 0.000000 15 O 3.294203 2.642969 2.643014 2.239906 0.000000 16 H 4.016365 3.534748 3.534806 2.294792 0.978345 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6653047 0.5126845 0.4728828 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 342.5257520978 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.44D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001262 0.000038 -0.000000 Rot= 1.000000 -0.000007 0.000180 -0.000009 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345806549 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002112014 -0.000021731 0.011111633 2 6 -0.002112782 0.000022920 -0.011112728 3 6 0.000148763 -0.000006721 -0.000715211 4 1 -0.000019839 -0.000000688 -0.000097666 5 1 -0.000006257 -0.000015338 -0.000068495 6 1 -0.000006399 0.000014427 -0.000073143 7 8 0.002562412 -0.000008068 0.004818261 8 8 0.000025507 -0.000006149 -0.002062691 9 1 -0.000652849 -0.000000320 0.005761153 10 6 -0.000148830 0.000006341 0.000715249 11 1 0.000019885 0.000000648 0.000097677 12 1 0.000006420 -0.000014433 0.000072990 13 1 0.000006284 0.000015293 0.000068619 14 8 -0.002561471 0.000007597 -0.004816607 15 8 -0.000024244 0.000005749 0.002063396 16 1 0.000651387 0.000000473 -0.005762437 ------------------------------------------------------------------- Cartesian Forces: Max 0.011112728 RMS 0.002858825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007422608 RMS 0.001431573 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00661 0.00743 0.00744 0.01675 0.01788 Eigenvalues --- 0.02707 0.03038 0.03418 0.03576 0.03962 Eigenvalues --- 0.06557 0.06887 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11523 0.11832 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22431 Eigenvalues --- 0.23699 0.26666 0.30436 0.33036 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41953 0.45079 0.52853 0.62091 0.86420 Eigenvalues --- 0.897021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85998670D-04 EMin= 6.61312764D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915397 RMS(Int)= 0.00002403 Iteration 2 RMS(Cart)= 0.00003317 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000117 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00742 0.00000 0.00000 -0.00000 10.05334 R2 2.83812 -0.00095 0.00000 0.00006 0.00006 2.83817 R3 2.28883 -0.00370 0.00000 -0.00677 -0.00676 2.28206 R4 2.55898 -0.00133 0.00000 -0.00363 -0.00362 2.55536 R5 2.83811 -0.00095 0.00000 0.00006 0.00006 2.83817 R6 2.28883 -0.00370 0.00000 -0.00677 -0.00676 2.28207 R7 2.55898 -0.00133 0.00000 -0.00363 -0.00362 2.55536 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05327 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R11 5.91298 0.00193 0.00000 0.04705 0.04706 5.96004 R12 1.84880 -0.00375 0.00000 -0.01100 -0.01099 1.83781 R13 5.91419 0.00193 0.00000 0.04713 0.04714 5.96133 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R17 1.84880 -0.00376 0.00000 -0.01101 -0.01100 1.83781 A1 2.20123 -0.00048 0.00000 -0.00624 -0.00623 2.19500 A2 1.96049 -0.00077 0.00000 -0.00661 -0.00661 1.95388 A3 2.12147 0.00126 0.00000 0.01285 0.01283 2.13431 A4 2.20123 -0.00049 0.00000 -0.00624 -0.00623 2.19500 A5 1.96049 -0.00077 0.00000 -0.00661 -0.00660 1.95388 A6 2.12147 0.00126 0.00000 0.01285 0.01283 2.13430 A7 1.91364 -0.00012 0.00000 -0.00003 -0.00003 1.91361 A8 1.91582 -0.00006 0.00000 0.00002 0.00002 1.91584 A9 1.91584 -0.00007 0.00000 0.00002 0.00002 1.91586 A10 1.92221 0.00008 0.00000 -0.00001 -0.00001 1.92220 A11 1.92221 0.00008 0.00000 -0.00001 -0.00001 1.92220 A12 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A13 2.29727 -0.00030 0.00000 0.00110 0.00110 2.29837 A14 1.88737 -0.00143 0.00000 -0.00710 -0.00709 1.88027 A15 1.91364 -0.00012 0.00000 -0.00003 -0.00003 1.91361 A16 1.91584 -0.00007 0.00000 0.00002 0.00002 1.91586 A17 1.91582 -0.00006 0.00000 0.00002 0.00002 1.91584 A18 1.92221 0.00008 0.00000 -0.00001 -0.00001 1.92220 A19 1.92221 0.00008 0.00000 -0.00001 -0.00001 1.92220 A20 1.87379 0.00008 0.00000 0.00001 0.00001 1.87380 A21 2.29703 -0.00030 0.00000 0.00108 0.00108 2.29811 A22 1.88738 -0.00143 0.00000 -0.00710 -0.00709 1.88028 A23 3.11863 0.00048 0.00000 -0.00685 -0.00684 3.11178 A24 3.11895 0.00048 0.00000 -0.00683 -0.00682 3.11213 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 A26 3.14160 0.00000 0.00000 -0.00002 -0.00002 3.14158 D1 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D2 2.11369 -0.00001 0.00000 -0.00002 -0.00002 2.11367 D3 -2.11382 0.00001 0.00000 0.00002 0.00002 -2.11380 D4 -3.14152 -0.00000 0.00000 0.00000 0.00000 -3.14152 D5 -1.02776 -0.00002 0.00000 -0.00001 -0.00001 -1.02778 D6 1.02792 0.00001 0.00000 0.00002 0.00002 1.02794 D7 -3.14151 -0.00000 0.00000 0.00001 0.00001 -3.14150 D8 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00008 D9 3.14152 0.00000 0.00000 -0.00001 -0.00001 3.14151 D10 0.00006 -0.00000 0.00000 0.00000 0.00000 0.00007 D11 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D12 2.11382 -0.00001 0.00000 -0.00002 -0.00002 2.11380 D13 -2.11369 0.00001 0.00000 0.00002 0.00002 -2.11367 D14 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D15 -1.02792 -0.00001 0.00000 -0.00002 -0.00002 -1.02795 D16 1.02775 0.00002 0.00000 0.00001 0.00001 1.02777 D17 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 D18 0.00008 -0.00000 0.00000 0.00000 0.00000 0.00009 D19 -3.14152 -0.00000 0.00000 0.00001 0.00001 -3.14151 D20 -0.00007 0.00000 0.00000 -0.00000 -0.00000 -0.00007 D21 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D22 0.00005 -0.00000 0.00000 0.00001 0.00001 0.00007 Item Value Threshold Converged? Maximum Force 0.003349 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.034444 0.001800 NO RMS Displacement 0.009164 0.001200 NO Predicted change in Energy=-1.940013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.077209 0.000083 -0.808894 2 6 0 0.077309 -0.000082 4.508861 3 6 0 0.086185 0.000001 6.010731 4 1 0 -0.934963 0.000029 6.381998 5 1 0 0.619090 -0.879527 6.376857 6 1 0 0.619109 0.879549 6.376785 7 8 0 -0.906742 -0.000043 3.808872 8 8 0 1.328519 -0.000015 3.996010 9 1 0 1.251263 0.000002 3.026558 10 6 0 -0.086548 -0.000005 -2.310762 11 1 0 0.934485 -0.000027 -2.682344 12 1 0 -0.619578 -0.879558 -2.676648 13 1 0 -0.619573 0.879517 -2.676728 14 8 0 0.907057 0.000052 -0.109209 15 8 0 -1.328263 0.000018 -0.295661 16 1 0 -1.250722 0.000007 0.673769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.319999 0.000000 3 C 6.821581 1.501896 0.000000 4 H 7.241869 2.129163 1.086546 0.000000 5 H 7.272796 2.134563 1.091606 1.785700 0.000000 6 H 7.272709 2.134581 1.091608 1.785699 1.759075 7 O 4.691683 1.207618 2.415385 2.573281 3.113872 8 O 5.006313 1.352236 2.366958 3.288812 2.635386 9 H 4.059006 1.890870 3.203543 4.004817 3.521039 10 C 1.501897 6.821591 8.323285 8.734064 8.760491 11 H 2.129164 7.242112 8.734366 9.255114 9.107256 12 H 2.134582 7.272598 8.760267 9.106713 9.137848 13 H 2.134565 7.272691 8.760341 9.106782 9.305693 14 O 1.207616 4.692020 6.174746 6.747504 6.551766 15 O 1.352236 5.005903 6.463068 6.689232 7.006303 16 H 1.890879 4.058522 5.501862 5.716956 6.065888 6 7 8 9 10 6 H 0.000000 7 O 3.113852 0.000000 8 O 2.635333 2.243080 0.000000 9 H 3.520971 2.295430 0.972525 0.000000 10 C 8.760424 6.174353 6.463574 5.502429 0.000000 11 H 9.107191 6.747296 6.689968 5.717684 1.086546 12 H 9.305560 6.551182 7.006643 6.066320 1.091608 13 H 9.137857 6.551267 7.006716 6.066387 1.091606 14 O 6.551683 4.317549 4.126797 3.154602 2.415385 15 O 7.006238 4.126121 5.047468 4.206079 2.366957 16 H 6.065827 3.153918 4.205921 3.434465 3.203548 11 12 13 14 15 11 H 0.000000 12 H 1.785699 0.000000 13 H 1.785700 1.759075 0.000000 14 O 2.573281 3.113852 3.113874 0.000000 15 O 3.288812 2.635334 2.635382 2.243082 0.000000 16 H 4.004825 3.520976 3.521039 2.295444 0.972526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6497655 0.5113324 0.4716243 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 342.6543078594 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.46D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001991 0.000008 -0.000000 Rot= 1.000000 -0.000000 -0.000286 -0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.346001056 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095946 -0.000022756 0.003464826 2 6 -0.000096179 0.000023765 -0.003464829 3 6 -0.000001219 -0.000007068 -0.000001071 4 1 -0.000000153 -0.000000715 -0.000000046 5 1 0.000000020 -0.000000471 0.000002429 6 1 -0.000000128 -0.000000469 -0.000002400 7 8 0.000002775 -0.000008246 0.000021112 8 8 -0.000005079 -0.000006346 0.000006030 9 1 0.000005842 -0.000000387 0.000017434 10 6 0.000001257 0.000006768 0.000001042 11 1 0.000000156 0.000000686 0.000000026 12 1 0.000000127 0.000000454 0.000002301 13 1 -0.000000013 0.000000451 -0.000002326 14 8 -0.000002722 0.000007891 -0.000021626 15 8 0.000005157 0.000006088 -0.000006015 16 1 -0.000005788 0.000000355 -0.000016887 ------------------------------------------------------------------- Cartesian Forces: Max 0.003464829 RMS 0.000707573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002502287 RMS 0.000364895 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 55 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.95D-04 DEPred=-1.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 5.0454D-01 2.2223D-01 Trust test= 1.00D+00 RLast= 7.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00664 0.00743 0.00744 0.01689 0.01790 Eigenvalues --- 0.02713 0.03050 0.03418 0.03576 0.03963 Eigenvalues --- 0.06581 0.06916 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11531 0.11833 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22431 Eigenvalues --- 0.23713 0.26675 0.30438 0.33038 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41951 0.45083 0.52900 0.62087 0.86479 Eigenvalues --- 0.897051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.92171924D-08 EMin= 6.63628380D-03 Quartic linear search produced a step of 0.00560. Iteration 1 RMS(Cart)= 0.00018235 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.05334 -0.00250 -0.00000 0.00000 0.00000 10.05334 R2 2.83817 -0.00000 0.00000 0.00001 0.00002 2.83819 R3 2.28206 -0.00029 -0.00004 0.00001 -0.00003 2.28203 R4 2.55536 -0.00017 -0.00002 -0.00001 -0.00003 2.55533 R5 2.83817 -0.00000 0.00000 0.00002 0.00002 2.83819 R6 2.28207 -0.00029 -0.00004 0.00001 -0.00003 2.28204 R7 2.55536 -0.00017 -0.00002 -0.00001 -0.00003 2.55533 R8 2.05327 0.00000 0.00000 -0.00000 -0.00000 2.05327 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06284 R10 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R11 5.96004 -0.00046 0.00026 0.00012 0.00038 5.96042 R12 1.83781 -0.00048 -0.00006 0.00002 -0.00004 1.83776 R13 5.96133 -0.00046 0.00026 0.00013 0.00039 5.96173 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05327 R15 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 0.00000 -0.00000 0.00000 0.00000 2.06284 R17 1.83781 -0.00048 -0.00006 0.00002 -0.00004 1.83777 A1 2.19500 -0.00029 -0.00003 -0.00003 -0.00006 2.19494 A2 1.95388 -0.00028 -0.00004 -0.00000 -0.00004 1.95384 A3 2.13431 0.00057 0.00007 0.00003 0.00010 2.13441 A4 2.19500 -0.00029 -0.00003 -0.00003 -0.00006 2.19494 A5 1.95388 -0.00028 -0.00004 -0.00000 -0.00004 1.95384 A6 2.13430 0.00057 0.00007 0.00003 0.00010 2.13440 A7 1.91361 -0.00000 -0.00000 0.00000 0.00000 1.91361 A8 1.91584 0.00000 0.00000 0.00003 0.00003 1.91587 A9 1.91586 -0.00000 0.00000 -0.00002 -0.00002 1.91584 A10 1.92220 -0.00000 -0.00000 -0.00001 -0.00001 1.92219 A11 1.92220 0.00000 -0.00000 0.00000 0.00000 1.92220 A12 1.87380 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.29837 -0.00002 0.00001 0.00016 0.00017 2.29854 A14 1.88027 -0.00030 -0.00004 0.00002 -0.00002 1.88026 A15 1.91361 0.00000 -0.00000 0.00000 0.00000 1.91361 A16 1.91586 -0.00000 0.00000 -0.00002 -0.00002 1.91584 A17 1.91584 0.00000 0.00000 0.00003 0.00003 1.91587 A18 1.92220 0.00000 -0.00000 0.00000 0.00000 1.92220 A19 1.92220 -0.00000 -0.00000 -0.00001 -0.00001 1.92219 A20 1.87380 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.29811 -0.00002 0.00001 0.00016 0.00017 2.29828 A22 1.88028 -0.00030 -0.00004 0.00002 -0.00002 1.88026 A23 3.11178 -0.00026 -0.00004 -0.00022 -0.00026 3.11153 A24 3.11213 -0.00026 -0.00004 -0.00021 -0.00025 3.11188 A25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14158 0.00000 -0.00000 0.00002 0.00002 3.14160 D1 -0.00007 0.00000 -0.00000 0.00015 0.00015 0.00008 D2 2.11367 0.00000 -0.00000 0.00014 0.00014 2.11381 D3 -2.11380 0.00000 0.00000 0.00014 0.00014 -2.11367 D4 -3.14152 -0.00000 0.00000 -0.00016 -0.00016 3.14151 D5 -1.02778 -0.00000 -0.00000 -0.00017 -0.00017 -1.02795 D6 1.02794 -0.00000 0.00000 -0.00017 -0.00017 1.02776 D7 -3.14150 -0.00000 0.00000 -0.00017 -0.00017 3.14151 D8 -0.00008 0.00000 -0.00000 0.00017 0.00017 0.00009 D9 3.14151 0.00000 -0.00000 0.00017 0.00017 -3.14151 D10 0.00007 -0.00000 0.00000 -0.00013 -0.00013 -0.00007 D11 0.00007 -0.00000 0.00000 -0.00015 -0.00015 -0.00008 D12 2.11380 -0.00000 -0.00000 -0.00014 -0.00014 2.11366 D13 -2.11367 -0.00000 0.00000 -0.00015 -0.00015 -2.11381 D14 3.14151 0.00000 -0.00000 0.00017 0.00017 -3.14151 D15 -1.02795 0.00000 -0.00000 0.00018 0.00018 -1.02776 D16 1.02777 0.00000 0.00000 0.00018 0.00018 1.02795 D17 3.14151 0.00000 -0.00000 0.00018 0.00018 -3.14150 D18 0.00009 -0.00000 0.00000 -0.00018 -0.00018 -0.00009 D19 -3.14151 -0.00000 0.00000 -0.00017 -0.00017 3.14150 D20 -0.00007 0.00000 -0.00000 0.00014 0.00014 0.00007 D21 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00007 D22 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00010 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-1.190196D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.32 -DE/DX = -0.0025 ! ! R2 R(1,10) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2076 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3522 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2076 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3522 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.1539 -DE/DX = -0.0005 ! ! R12 R(8,9) 0.9725 -DE/DX = -0.0005 ! ! R13 R(9,14) 3.1546 -DE/DX = -0.0005 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9725 -DE/DX = -0.0005 ! ! A1 A(10,1,14) 125.7642 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9491 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2867 -DE/DX = 0.0006 ! ! A4 A(3,2,7) 125.7642 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9493 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2865 -DE/DX = 0.0006 ! ! A7 A(2,3,4) 109.6416 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7695 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7708 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.134 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1337 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3611 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.6869 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.7317 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6416 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7708 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7695 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1337 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.134 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3611 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.672 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.7323 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.2921 -DE/DX = -0.0003 ! ! A24 L(7,16,15,9,-1) 178.3117 -DE/DX = -0.0003 ! ! A25 L(8,9,14,7,-2) 180.0001 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9996 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0042 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1042 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1121 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0044 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8872 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8965 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0051 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0043 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0045 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0037 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0041 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.112 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1043 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0048 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.897 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8868 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0048 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.005 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0047 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0039 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0044 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00882464 RMS(Int)= 0.00369786 Iteration 2 RMS(Cart)= 0.00002103 RMS(Int)= 0.00369785 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00369785 Iteration 1 RMS(Cart)= 0.00243778 RMS(Int)= 0.00102307 Iteration 2 RMS(Cart)= 0.00067427 RMS(Int)= 0.00112081 Iteration 3 RMS(Cart)= 0.00018658 RMS(Int)= 0.00117822 Iteration 4 RMS(Cart)= 0.00005164 RMS(Int)= 0.00119599 Iteration 5 RMS(Cart)= 0.00001429 RMS(Int)= 0.00120104 Iteration 6 RMS(Cart)= 0.00000396 RMS(Int)= 0.00120245 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00120284 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00120295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074729 -0.000086 -0.823971 2 6 0 0.074829 0.000089 4.523938 3 6 0 0.087134 0.000001 6.025791 4 1 0 -0.933163 -0.000017 6.399391 5 1 0 0.620882 -0.879553 6.390633 6 1 0 0.620885 0.879518 6.390709 7 8 0 -0.909178 0.000053 3.817945 8 8 0 1.323444 0.000006 3.999497 9 1 0 1.243789 -0.000013 3.024515 10 6 0 -0.087498 0.000006 -2.325822 11 1 0 0.932683 0.000040 -2.699737 12 1 0 -0.621347 -0.879519 -2.690578 13 1 0 -0.621372 0.879552 -2.690497 14 8 0 0.909493 -0.000045 -0.118285 15 8 0 -1.323186 -0.000023 -0.299148 16 1 0 -1.243245 -0.000009 0.675814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.350000 0.000000 3 C 6.851675 1.501904 0.000000 4 H 7.274193 2.129172 1.086546 0.000000 5 H 7.301223 2.134595 1.091609 1.785697 0.000000 6 H 7.301315 2.134575 1.091607 1.785699 1.759071 7 O 4.716322 1.211071 2.422234 2.581557 3.119857 8 O 5.022025 1.354281 2.373674 3.294202 2.642867 9 H 4.068088 1.901246 3.216444 4.016081 3.534452 10 C 1.501905 6.851683 8.353439 8.766100 8.789313 11 H 2.129173 7.274434 8.766402 9.288462 9.138147 12 H 2.134576 7.301206 8.789232 9.137741 9.165781 13 H 2.134596 7.301111 8.789157 9.137665 9.332983 14 O 1.211068 4.716661 6.198866 6.773144 6.574408 15 O 1.354284 5.021613 6.480267 6.709884 7.021833 16 H 1.901258 4.067601 5.512909 5.731971 6.075173 6 7 8 9 10 6 H 0.000000 7 O 3.119882 0.000000 8 O 2.642920 2.239991 0.000000 9 H 3.534522 2.294515 0.978230 0.000000 10 C 8.789384 6.198471 6.480773 5.513478 0.000000 11 H 9.138212 6.772935 6.710621 5.732700 1.086546 12 H 9.333120 6.573992 7.022313 6.075735 1.091607 13 H 9.165779 6.573901 7.022246 6.075675 1.091609 14 O 6.574491 4.336067 4.138536 3.160529 2.422233 15 O 7.021908 4.137857 5.048069 4.199535 2.373675 16 H 6.075243 3.159841 4.199376 3.420780 3.216453 11 12 13 14 15 11 H 0.000000 12 H 1.785699 0.000000 13 H 1.785697 1.759071 0.000000 14 O 2.581557 3.119878 3.119858 0.000000 15 O 3.294203 2.642921 2.642867 2.239993 0.000000 16 H 4.016093 3.534528 3.534459 2.294531 0.978233 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6644790 0.5075937 0.4685428 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 341.9508843089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.49D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001275 -0.000055 -0.000000 Rot= 1.000000 0.000008 0.000182 0.000010 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345616901 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002114086 0.000024822 0.010968715 2 6 -0.002114899 -0.000025721 -0.010969987 3 6 0.000148552 0.000007569 -0.000714987 4 1 -0.000019699 0.000000783 -0.000097519 5 1 -0.000006349 -0.000014381 -0.000073412 6 1 -0.000006213 0.000015389 -0.000068189 7 8 0.002563982 0.000008971 0.004823201 8 8 0.000031325 0.000006693 -0.002065229 9 1 -0.000657357 0.000000639 0.005758338 10 6 -0.000148593 -0.000007320 0.000715005 11 1 0.000019752 -0.000000760 0.000097514 12 1 0.000006240 -0.000015351 0.000068252 13 1 0.000006375 0.000014375 0.000073322 14 8 -0.002563026 -0.000008700 -0.004821398 15 8 -0.000029940 -0.000006486 0.002065977 16 1 0.000655763 -0.000000523 -0.005759602 ------------------------------------------------------------------- Cartesian Forces: Max 0.010969987 RMS 0.002836098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007316485 RMS 0.001420117 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00658 0.00743 0.00744 0.01675 0.01786 Eigenvalues --- 0.02710 0.03038 0.03411 0.03576 0.03962 Eigenvalues --- 0.06573 0.06900 0.07410 0.07449 0.07555 Eigenvalues --- 0.07564 0.11529 0.11833 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22432 Eigenvalues --- 0.23705 0.26670 0.30437 0.33037 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41963 0.45079 0.52871 0.62099 0.86429 Eigenvalues --- 0.897071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.85259475D-04 EMin= 6.57908494D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00916044 RMS(Int)= 0.00002400 Iteration 2 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.11003 -0.00732 0.00000 0.00000 -0.00000 10.11003 R2 2.83819 -0.00095 0.00000 0.00005 0.00005 2.83824 R3 2.28859 -0.00370 0.00000 -0.00676 -0.00676 2.28183 R4 2.55923 -0.00132 0.00000 -0.00362 -0.00361 2.55561 R5 2.83819 -0.00095 0.00000 0.00005 0.00005 2.83824 R6 2.28859 -0.00370 0.00000 -0.00677 -0.00676 2.28183 R7 2.55922 -0.00132 0.00000 -0.00361 -0.00361 2.55561 R8 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R11 5.97123 0.00195 0.00000 0.04702 0.04704 6.01827 R12 1.84859 -0.00373 0.00000 -0.01098 -0.01097 1.83762 R13 5.97253 0.00195 0.00000 0.04710 0.04712 6.01965 R14 2.05327 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R16 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R17 1.84859 -0.00373 0.00000 -0.01098 -0.01097 1.83762 A1 2.20134 -0.00047 0.00000 -0.00624 -0.00623 2.19511 A2 1.96024 -0.00076 0.00000 -0.00660 -0.00659 1.95365 A3 2.12160 0.00123 0.00000 0.01283 0.01282 2.13442 A4 2.20134 -0.00047 0.00000 -0.00624 -0.00623 2.19511 A5 1.96025 -0.00076 0.00000 -0.00660 -0.00659 1.95366 A6 2.12160 0.00123 0.00000 0.01283 0.01282 2.13441 A7 1.91361 -0.00012 0.00000 -0.00003 -0.00003 1.91358 A8 1.91587 -0.00007 0.00000 -0.00001 -0.00001 1.91586 A9 1.91584 -0.00006 0.00000 0.00005 0.00005 1.91589 A10 1.92219 0.00008 0.00000 -0.00000 -0.00000 1.92219 A11 1.92220 0.00008 0.00000 -0.00002 -0.00002 1.92218 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.29907 -0.00031 0.00000 0.00109 0.00109 2.30016 A14 1.88692 -0.00142 0.00000 -0.00709 -0.00708 1.87984 A15 1.91361 -0.00012 0.00000 -0.00003 -0.00003 1.91358 A16 1.91584 -0.00006 0.00000 0.00005 0.00005 1.91589 A17 1.91587 -0.00007 0.00000 -0.00001 -0.00001 1.91586 A18 1.92220 0.00008 0.00000 -0.00002 -0.00002 1.92218 A19 1.92219 0.00008 0.00000 -0.00001 -0.00001 1.92219 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.29881 -0.00031 0.00000 0.00107 0.00107 2.29988 A22 1.88693 -0.00142 0.00000 -0.00709 -0.00708 1.87985 A23 3.11714 0.00050 0.00000 -0.00683 -0.00683 3.11031 A24 3.11748 0.00050 0.00000 -0.00681 -0.00681 3.11068 A25 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14160 A26 3.14160 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D1 0.00008 -0.00000 0.00000 -0.00015 -0.00015 -0.00008 D2 2.11381 -0.00001 0.00000 -0.00016 -0.00016 2.11365 D3 -2.11367 0.00001 0.00000 -0.00013 -0.00012 -2.11379 D4 3.14151 0.00000 0.00000 0.00017 0.00016 -3.14152 D5 -1.02795 -0.00001 0.00000 0.00016 0.00016 -1.02779 D6 1.02776 0.00002 0.00000 0.00019 0.00019 1.02796 D7 3.14151 0.00000 0.00000 0.00017 0.00017 -3.14150 D8 0.00009 -0.00000 0.00000 -0.00017 -0.00017 -0.00008 D9 -3.14151 -0.00000 0.00000 -0.00016 -0.00017 3.14151 D10 -0.00007 0.00000 0.00000 0.00014 0.00014 0.00007 D11 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D12 2.11366 -0.00001 0.00000 0.00013 0.00013 2.11379 D13 -2.11382 0.00001 0.00000 0.00017 0.00017 -2.11365 D14 -3.14151 -0.00000 0.00000 -0.00017 -0.00017 3.14151 D15 -1.02776 -0.00002 0.00000 -0.00020 -0.00020 -1.02796 D16 1.02795 0.00001 0.00000 -0.00016 -0.00016 1.02778 D17 -3.14150 -0.00000 0.00000 -0.00018 -0.00018 3.14151 D18 -0.00009 0.00000 0.00000 0.00018 0.00018 0.00009 D19 3.14150 0.00000 0.00000 0.00017 0.00017 -3.14151 D20 0.00007 -0.00000 0.00000 -0.00014 -0.00014 -0.00007 D21 0.00007 -0.00000 0.00000 -0.00015 -0.00015 -0.00008 D22 -0.00010 0.00000 0.00000 0.00017 0.00017 0.00007 Item Value Threshold Converged? Maximum Force 0.003346 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.034431 0.001800 NO RMS Displacement 0.009170 0.001200 NO Predicted change in Energy=-1.936307D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079404 0.000085 -0.823837 2 6 0 0.079516 -0.000082 4.523801 3 6 0 0.087254 -0.000000 6.025714 4 1 0 -0.934185 0.000027 6.396182 5 1 0 0.619863 -0.879529 6.392269 6 1 0 0.619882 0.879548 6.392201 7 8 0 -0.903824 -0.000040 3.823026 8 8 0 1.331355 -0.000013 4.012131 9 1 0 1.254644 0.000005 3.042735 10 6 0 -0.087637 -0.000006 -2.325749 11 1 0 0.933680 -0.000029 -2.696553 12 1 0 -0.620378 -0.879561 -2.692055 13 1 0 -0.620373 0.879516 -2.692136 14 8 0 0.904165 0.000052 -0.123387 15 8 0 -1.331077 0.000019 -0.311760 16 1 0 -1.254062 0.000010 0.657613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.349999 0.000000 3 C 6.851578 1.501933 0.000000 4 H 7.270442 2.129178 1.086547 0.000000 5 H 7.303074 2.134614 1.091607 1.785693 0.000000 6 H 7.302991 2.134634 1.091609 1.785691 1.759077 7 O 4.719429 1.207494 2.415382 2.573335 3.113861 8 O 5.037542 1.352371 2.366918 3.288825 2.635304 9 H 4.090241 1.890630 3.203273 4.004569 3.520782 10 C 1.501934 6.851589 8.353294 8.762917 8.790788 11 H 2.129179 7.270702 8.763240 9.282604 9.136667 12 H 2.134635 7.302870 8.790556 9.136094 9.168596 13 H 2.134616 7.302964 8.790630 9.136164 9.335889 14 O 1.207493 4.719789 6.203127 6.773796 6.580902 15 O 1.352371 5.037104 6.494246 6.719673 7.037313 16 H 1.890639 4.089724 5.533140 5.747477 6.096841 6 7 8 9 10 6 H 0.000000 7 O 3.113842 0.000000 8 O 2.635253 2.243164 0.000000 9 H 3.520716 2.295178 0.972426 0.000000 10 C 8.790725 6.202709 6.494787 5.533746 0.000000 11 H 9.136607 6.773576 6.720460 5.748256 1.086547 12 H 9.335761 6.580288 7.037683 6.097308 1.091609 13 H 9.168610 6.580372 7.037755 6.097374 1.091607 14 O 6.580822 4.340853 4.157523 3.185462 2.415382 15 O 7.037251 4.156802 5.077851 4.235398 2.366917 16 H 6.096783 3.184731 4.235230 3.461563 3.203279 11 12 13 14 15 11 H 0.000000 12 H 1.785691 0.000000 13 H 1.785693 1.759077 0.000000 14 O 2.573335 3.113841 3.113863 0.000000 15 O 3.288824 2.635254 2.635299 2.243166 0.000000 16 H 4.004578 3.520721 3.520782 2.295192 0.972427 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6489547 0.5062600 0.4673002 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 342.0824022792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.51D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001991 0.000056 -0.000000 Rot= 1.000000 -0.000008 -0.000286 -0.000009 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345811053 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095056 -0.000023457 0.003327953 2 6 -0.000095300 0.000024499 -0.003327969 3 6 -0.000001123 -0.000007275 -0.000001078 4 1 -0.000000161 -0.000000752 -0.000000049 5 1 0.000000008 -0.000000504 0.000002589 6 1 -0.000000133 -0.000000503 -0.000002551 7 8 0.000003279 -0.000008488 0.000021576 8 8 -0.000004711 -0.000006554 0.000005653 9 1 0.000005925 -0.000000365 0.000018196 10 6 0.000001166 0.000006968 0.000001049 11 1 0.000000165 0.000000721 0.000000027 12 1 0.000000132 0.000000487 0.000002446 13 1 -0.000000001 0.000000482 -0.000002479 14 8 -0.000003221 0.000008125 -0.000022119 15 8 0.000004790 0.000006292 -0.000005632 16 1 -0.000005871 0.000000324 -0.000017614 ------------------------------------------------------------------- Cartesian Forces: Max 0.003327969 RMS 0.000679645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404096 RMS 0.000350519 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 56 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.94D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 5.0454D-01 2.2207D-01 Trust test= 1.00D+00 RLast= 7.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00660 0.00743 0.00744 0.01689 0.01788 Eigenvalues --- 0.02715 0.03050 0.03411 0.03577 0.03963 Eigenvalues --- 0.06598 0.06929 0.07411 0.07449 0.07555 Eigenvalues --- 0.07564 0.11537 0.11834 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22432 Eigenvalues --- 0.23718 0.26679 0.30440 0.33039 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41961 0.45083 0.52918 0.62095 0.86487 Eigenvalues --- 0.897111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.04319338D-08 EMin= 6.60245387D-03 Quartic linear search produced a step of 0.00571. Iteration 1 RMS(Cart)= 0.00018882 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.11003 -0.00240 -0.00000 0.00000 0.00000 10.11003 R2 2.83824 -0.00000 0.00000 0.00002 0.00002 2.83826 R3 2.28183 -0.00028 -0.00004 0.00001 -0.00003 2.28180 R4 2.55561 -0.00017 -0.00002 -0.00001 -0.00003 2.55558 R5 2.83824 -0.00000 0.00000 0.00002 0.00002 2.83826 R6 2.28183 -0.00028 -0.00004 0.00001 -0.00003 2.28180 R7 2.55561 -0.00017 -0.00002 -0.00001 -0.00003 2.55558 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06284 R10 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 6.01827 -0.00044 0.00027 0.00013 0.00039 6.01866 R12 1.83762 -0.00046 -0.00006 0.00002 -0.00004 1.83757 R13 6.01965 -0.00044 0.00027 0.00014 0.00041 6.02006 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06284 R17 1.83762 -0.00046 -0.00006 0.00002 -0.00004 1.83758 A1 2.19511 -0.00028 -0.00004 -0.00002 -0.00006 2.19505 A2 1.95365 -0.00027 -0.00004 -0.00000 -0.00004 1.95361 A3 2.13442 0.00055 0.00007 0.00003 0.00010 2.13452 A4 2.19511 -0.00028 -0.00004 -0.00003 -0.00006 2.19505 A5 1.95366 -0.00027 -0.00004 -0.00001 -0.00004 1.95361 A6 2.13441 0.00055 0.00007 0.00003 0.00010 2.13452 A7 1.91358 -0.00000 -0.00000 0.00000 0.00000 1.91358 A8 1.91586 0.00000 -0.00000 0.00003 0.00003 1.91590 A9 1.91589 -0.00000 0.00000 -0.00002 -0.00002 1.91587 A10 1.92219 -0.00000 -0.00000 -0.00001 -0.00001 1.92218 A11 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30016 -0.00002 0.00001 0.00017 0.00018 2.30033 A14 1.87984 -0.00029 -0.00004 0.00002 -0.00002 1.87982 A15 1.91358 0.00000 -0.00000 0.00000 0.00000 1.91358 A16 1.91589 -0.00000 0.00000 -0.00002 -0.00002 1.91587 A17 1.91586 0.00000 -0.00000 0.00003 0.00003 1.91590 A18 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A19 1.92219 -0.00000 -0.00000 -0.00001 -0.00001 1.92218 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.29988 -0.00002 0.00001 0.00017 0.00018 2.30006 A22 1.87985 -0.00029 -0.00004 0.00002 -0.00002 1.87983 A23 3.11031 -0.00025 -0.00004 -0.00023 -0.00026 3.11005 A24 3.11068 -0.00025 -0.00004 -0.00022 -0.00026 3.11042 A25 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A26 3.14158 0.00000 -0.00000 0.00002 0.00002 3.14160 D1 -0.00008 0.00000 -0.00000 0.00015 0.00015 0.00008 D2 2.11365 0.00000 -0.00000 0.00015 0.00015 2.11379 D3 -2.11379 0.00000 -0.00000 0.00014 0.00014 -2.11365 D4 -3.14152 -0.00000 0.00000 -0.00017 -0.00017 3.14150 D5 -1.02779 -0.00000 0.00000 -0.00018 -0.00018 -1.02797 D6 1.02796 -0.00000 0.00000 -0.00018 -0.00018 1.02778 D7 -3.14150 -0.00000 0.00000 -0.00018 -0.00018 3.14150 D8 -0.00008 0.00000 -0.00000 0.00018 0.00018 0.00010 D9 3.14151 0.00000 -0.00000 0.00017 0.00017 -3.14150 D10 0.00007 -0.00000 0.00000 -0.00014 -0.00014 -0.00007 D11 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00009 D12 2.11379 -0.00000 0.00000 -0.00015 -0.00015 2.11364 D13 -2.11365 -0.00000 0.00000 -0.00015 -0.00015 -2.11380 D14 3.14151 0.00000 -0.00000 0.00018 0.00017 -3.14150 D15 -1.02796 0.00000 -0.00000 0.00019 0.00019 -1.02778 D16 1.02778 0.00000 -0.00000 0.00018 0.00018 1.02797 D17 3.14151 0.00000 -0.00000 0.00018 0.00018 -3.14149 D18 0.00009 -0.00000 0.00000 -0.00019 -0.00018 -0.00009 D19 -3.14151 -0.00000 0.00000 -0.00018 -0.00018 3.14150 D20 -0.00007 0.00000 -0.00000 0.00015 0.00015 0.00007 D21 -0.00008 0.00000 -0.00000 0.00015 0.00015 0.00007 D22 0.00007 -0.00000 0.00000 -0.00017 -0.00017 -0.00010 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-1.290573D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.35 -DE/DX = -0.0024 ! ! R2 R(1,10) 1.5019 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2075 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3524 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.5019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2075 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3524 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.1847 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.9724 -DE/DX = -0.0005 ! ! R13 R(9,14) 3.1855 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9724 -DE/DX = -0.0005 ! ! A1 A(10,1,14) 125.7707 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9361 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2932 -DE/DX = 0.0005 ! ! A4 A(3,2,7) 125.7707 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9363 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.293 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 109.6401 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7709 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7724 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1332 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.133 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3611 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.7893 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.707 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6401 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7724 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.771 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1329 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1332 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3611 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.7733 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.7077 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.2078 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 178.2287 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0002 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9994 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0044 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1031 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1113 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0044 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8881 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8975 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0051 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0045 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0045 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0039 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0043 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1112 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1032 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0049 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.898 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8876 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0047 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0054 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0047 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0041 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0046 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00883939 RMS(Int)= 0.00369621 Iteration 2 RMS(Cart)= 0.00002127 RMS(Int)= 0.00369620 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00369620 Iteration 1 RMS(Cart)= 0.00243962 RMS(Int)= 0.00102172 Iteration 2 RMS(Cart)= 0.00067418 RMS(Int)= 0.00111927 Iteration 3 RMS(Cart)= 0.00018639 RMS(Int)= 0.00117652 Iteration 4 RMS(Cart)= 0.00005154 RMS(Int)= 0.00119423 Iteration 5 RMS(Cart)= 0.00001425 RMS(Int)= 0.00119926 Iteration 6 RMS(Cart)= 0.00000394 RMS(Int)= 0.00120066 Iteration 7 RMS(Cart)= 0.00000109 RMS(Int)= 0.00120105 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00120116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076903 -0.000090 -0.838917 2 6 0 0.077014 0.000094 4.538880 3 6 0 0.088220 -0.000001 6.040779 4 1 0 -0.932359 -0.000019 6.413607 5 1 0 0.621682 -0.879556 6.406036 6 1 0 0.621685 0.879516 6.406119 7 8 0 -0.906300 0.000059 3.832131 8 8 0 1.326249 0.000008 4.015596 9 1 0 1.247123 -0.000010 3.040678 10 6 0 -0.088604 0.000005 -2.340814 11 1 0 0.931853 0.000040 -2.713979 12 1 0 -0.622175 -0.879521 -2.705979 13 1 0 -0.622201 0.879552 -2.705895 14 8 0 0.906641 -0.000047 -0.132495 15 8 0 -1.325969 -0.000023 -0.315225 16 1 0 -1.246537 -0.000007 0.659671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.380000 0.000000 3 C 6.881678 1.501941 0.000000 4 H 7.302802 2.129187 1.086547 0.000000 5 H 7.331496 2.134647 1.091610 1.785690 0.000000 6 H 7.331595 2.134627 1.091608 1.785691 1.759072 7 O 4.744112 1.210950 2.422230 2.581608 3.119846 8 O 5.053230 1.354405 2.373622 3.294202 2.642773 9 H 4.099306 1.900990 3.216156 4.015818 3.534177 10 C 1.501942 6.881688 8.383459 8.794988 8.819610 11 H 2.129188 7.303062 8.795311 9.316014 9.167582 12 H 2.134628 7.331478 8.819523 9.167147 9.196520 13 H 2.134649 7.331379 8.819446 9.167070 9.363172 14 O 1.210947 4.744473 6.227289 6.799513 6.603569 15 O 1.354408 5.052791 6.511430 6.740334 7.052819 16 H 1.901003 4.098786 5.544177 5.762507 6.106108 6 7 8 9 10 6 H 0.000000 7 O 3.119871 0.000000 8 O 2.642829 2.240074 0.000000 9 H 3.534251 2.294260 0.978123 0.000000 10 C 8.819688 6.226868 6.511971 5.544784 0.000000 11 H 9.167653 6.799291 6.741122 5.763286 1.086547 12 H 9.363318 6.603126 7.053332 6.106708 1.091608 13 H 9.196524 6.603030 7.053261 6.106644 1.091610 14 O 6.603658 4.359474 4.169260 3.191387 2.422228 15 O 7.052900 4.168535 5.078412 4.228816 2.373623 16 H 6.106183 3.190652 4.228647 3.447830 3.216166 11 12 13 14 15 11 H 0.000000 12 H 1.785691 0.000000 13 H 1.785690 1.759072 0.000000 14 O 2.581607 3.119867 3.119846 0.000000 15 O 3.294204 2.642829 2.642773 2.240076 0.000000 16 H 4.015830 3.534257 3.534184 2.294276 0.978127 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6636709 0.5025766 0.4642592 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 341.3828258639 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.54D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001286 -0.000057 -0.000000 Rot= 1.000000 0.000008 0.000184 0.000010 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345434940 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002115746 0.000025743 0.010830274 2 6 -0.002116603 -0.000026664 -0.010831665 3 6 0.000148359 0.000007841 -0.000714552 4 1 -0.000019580 0.000000808 -0.000097369 5 1 -0.000006330 -0.000014353 -0.000073515 6 1 -0.000006172 0.000015419 -0.000068111 7 8 0.002565269 0.000009293 0.004827650 8 8 0.000036926 0.000006937 -0.002067296 9 1 -0.000661538 0.000000657 0.005754910 10 6 -0.000148394 -0.000007578 0.000714567 11 1 0.000019635 -0.000000783 0.000097361 12 1 0.000006203 -0.000015377 0.000068177 13 1 0.000006359 0.000014346 0.000073421 14 8 -0.002564264 -0.000009018 -0.004825713 15 8 -0.000035443 -0.000006707 0.002068087 16 1 0.000659829 -0.000000565 -0.005756225 ------------------------------------------------------------------- Cartesian Forces: Max 0.010831665 RMS 0.002814076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007213530 RMS 0.001409018 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00655 0.00743 0.00744 0.01676 0.01783 Eigenvalues --- 0.02713 0.03039 0.03404 0.03576 0.03962 Eigenvalues --- 0.06589 0.06914 0.07411 0.07449 0.07555 Eigenvalues --- 0.07564 0.11535 0.11834 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22434 Eigenvalues --- 0.23710 0.26673 0.30439 0.33037 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41974 0.45079 0.52889 0.62107 0.86437 Eigenvalues --- 0.897131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.84526596D-04 EMin= 6.54554730D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00917105 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000406 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000406 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00721 0.00000 0.00000 -0.00000 10.16673 R2 2.83826 -0.00095 0.00000 0.00005 0.00005 2.83831 R3 2.28836 -0.00369 0.00000 -0.00676 -0.00675 2.28161 R4 2.55946 -0.00131 0.00000 -0.00361 -0.00360 2.55586 R5 2.83826 -0.00095 0.00000 0.00005 0.00005 2.83831 R6 2.28836 -0.00369 0.00000 -0.00676 -0.00676 2.28161 R7 2.55946 -0.00131 0.00000 -0.00360 -0.00360 2.55586 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R11 6.02946 0.00197 0.00000 0.04700 0.04702 6.07647 R12 1.84839 -0.00371 0.00000 -0.01096 -0.01095 1.83744 R13 6.03085 0.00197 0.00000 0.04709 0.04710 6.07795 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R17 1.84839 -0.00371 0.00000 -0.01096 -0.01095 1.83744 A1 2.20145 -0.00046 0.00000 -0.00624 -0.00623 2.19522 A2 1.96001 -0.00075 0.00000 -0.00658 -0.00658 1.95343 A3 2.12172 0.00121 0.00000 0.01282 0.01281 2.13453 A4 2.20145 -0.00046 0.00000 -0.00624 -0.00623 2.19522 A5 1.96001 -0.00075 0.00000 -0.00658 -0.00657 1.95344 A6 2.12172 0.00121 0.00000 0.01282 0.01280 2.13452 A7 1.91358 -0.00012 0.00000 -0.00003 -0.00003 1.91356 A8 1.91590 -0.00007 0.00000 0.00002 0.00002 1.91591 A9 1.91587 -0.00006 0.00000 0.00002 0.00002 1.91589 A10 1.92218 0.00008 0.00000 -0.00001 -0.00001 1.92217 A11 1.92218 0.00008 0.00000 -0.00001 -0.00001 1.92217 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30083 -0.00031 0.00000 0.00108 0.00108 2.30191 A14 1.88649 -0.00141 0.00000 -0.00707 -0.00707 1.87943 A15 1.91358 -0.00012 0.00000 -0.00003 -0.00003 1.91356 A16 1.91587 -0.00006 0.00000 0.00002 0.00002 1.91589 A17 1.91590 -0.00007 0.00000 0.00002 0.00002 1.91592 A18 1.92218 0.00008 0.00000 -0.00001 -0.00001 1.92217 A19 1.92218 0.00008 0.00000 -0.00001 -0.00001 1.92217 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30055 -0.00031 0.00000 0.00106 0.00106 2.30161 A22 1.88650 -0.00141 0.00000 -0.00707 -0.00707 1.87944 A23 3.11569 0.00051 0.00000 -0.00683 -0.00682 3.10886 A24 3.11605 0.00051 0.00000 -0.00681 -0.00680 3.10925 A25 3.14159 -0.00000 0.00000 0.00002 0.00002 3.14161 A26 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D1 0.00008 -0.00000 0.00000 -0.00000 -0.00000 0.00007 D2 2.11379 -0.00001 0.00000 -0.00002 -0.00002 2.11377 D3 -2.11365 0.00001 0.00000 0.00001 0.00001 -2.11364 D4 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D5 -1.02797 -0.00001 0.00000 -0.00001 -0.00001 -1.02798 D6 1.02778 0.00002 0.00000 0.00002 0.00002 1.02780 D7 3.14150 0.00000 0.00000 0.00000 0.00000 3.14151 D8 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00009 D9 -3.14150 -0.00000 0.00000 -0.00001 -0.00001 -3.14151 D10 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D11 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D12 2.11364 -0.00001 0.00000 -0.00001 -0.00001 2.11363 D13 -2.11380 0.00001 0.00000 0.00002 0.00002 -2.11378 D14 -3.14150 -0.00000 0.00000 -0.00000 -0.00000 -3.14151 D15 -1.02778 -0.00002 0.00000 -0.00002 -0.00002 -1.02780 D16 1.02797 0.00001 0.00000 0.00001 0.00001 1.02798 D17 -3.14149 -0.00000 0.00000 0.00000 0.00000 -3.14149 D18 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D19 3.14150 0.00000 0.00000 0.00000 0.00000 3.14150 D20 0.00007 -0.00000 0.00000 0.00000 0.00000 0.00007 D21 0.00007 -0.00000 0.00000 0.00001 0.00001 0.00007 D22 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.003342 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.034429 0.001800 NO RMS Displacement 0.009181 0.001200 NO Predicted change in Energy=-1.932634D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081596 -0.000085 -0.838780 2 6 0 0.081720 0.000096 4.538740 3 6 0 0.088323 -0.000010 6.040694 4 1 0 -0.933405 -0.000037 6.410365 5 1 0 0.620649 -0.879569 6.407595 6 1 0 0.620643 0.879509 6.407693 7 8 0 -0.900917 0.000064 3.837184 8 8 0 1.334177 0.000024 4.028241 9 1 0 1.258014 0.000016 3.058897 10 6 0 -0.088727 -0.000004 -2.340733 11 1 0 0.932871 0.000021 -2.710763 12 1 0 -0.621171 -0.879532 -2.707531 13 1 0 -0.621185 0.879546 -2.707463 14 8 0 0.901286 -0.000045 -0.137571 15 8 0 -1.333876 -0.000008 -0.327846 16 1 0 -1.257388 0.000012 0.641473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.379999 0.000000 3 C 6.881572 1.501969 0.000000 4 H 7.299020 2.129192 1.086548 0.000000 5 H 7.333253 2.134684 1.091609 1.785684 0.000000 6 H 7.333362 2.134664 1.091607 1.785686 1.759078 7 O 4.747202 1.207375 2.415378 2.573386 3.113829 8 O 5.068758 1.352501 2.366880 3.288836 2.635172 9 H 4.121461 1.890398 3.203012 4.004330 3.520466 10 C 1.501970 6.881584 8.383297 8.791769 8.821003 11 H 2.129193 7.299298 8.792113 9.310100 9.166003 12 H 2.134666 7.333229 8.820906 9.165535 9.199328 13 H 2.134685 7.333141 8.820843 9.165475 9.365944 14 O 1.207374 4.747585 6.231521 6.800114 6.609956 15 O 1.352501 5.068291 6.525408 6.750101 7.068236 16 H 1.890406 4.120910 5.564398 5.777983 6.127712 6 7 8 9 10 6 H 0.000000 7 O 3.113853 0.000000 8 O 2.635227 2.243245 0.000000 9 H 3.520537 2.294933 0.972331 0.000000 10 C 8.821094 6.231077 6.525985 5.565044 0.000000 11 H 9.166091 6.799882 6.750942 5.778815 1.086548 12 H 9.366090 6.609482 7.068778 6.128347 1.091607 13 H 9.199359 6.609398 7.068713 6.128284 1.091609 14 O 6.610057 4.364243 4.188243 3.216312 2.415378 15 O 7.068323 4.187473 5.108229 4.264731 2.366878 16 H 6.127790 3.215532 4.264552 3.488723 3.203017 11 12 13 14 15 11 H 0.000000 12 H 1.785685 0.000000 13 H 1.785684 1.759078 0.000000 14 O 2.573386 3.113851 3.113831 0.000000 15 O 3.288836 2.635225 2.635170 2.243247 0.000000 16 H 4.004338 3.520539 3.520469 2.294947 0.972332 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6481559 0.5012605 0.4630320 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 341.5171954638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.56D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001992 0.000006 -0.000000 Rot= 1.000000 -0.000000 -0.000286 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345628726 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093696 0.000024555 0.003194491 2 6 -0.000093956 -0.000025705 -0.003194578 3 6 -0.000001034 0.000007647 -0.000001063 4 1 -0.000000179 0.000000773 -0.000000054 5 1 -0.000000158 0.000000506 -0.000002588 6 1 -0.000000009 0.000000513 0.000002630 7 8 0.000003448 0.000008928 0.000021276 8 8 -0.000004528 0.000006908 0.000005573 9 1 0.000006233 0.000000364 0.000018094 10 6 0.000001107 -0.000007305 0.000001012 11 1 0.000000186 -0.000000739 0.000000010 12 1 0.000000016 -0.000000482 -0.000002509 13 1 0.000000164 -0.000000488 0.000002476 14 8 -0.000003402 -0.000008515 -0.000021830 15 8 0.000004647 -0.000006549 -0.000005499 16 1 -0.000006230 -0.000000410 -0.000017439 ------------------------------------------------------------------- Cartesian Forces: Max 0.003194578 RMS 0.000652417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002308549 RMS 0.000336534 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 57 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.94D-04 DEPred=-1.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 5.0454D-01 2.2194D-01 Trust test= 1.00D+00 RLast= 7.40D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.00743 0.00744 0.01689 0.01786 Eigenvalues --- 0.02718 0.03050 0.03404 0.03577 0.03963 Eigenvalues --- 0.06614 0.06942 0.07411 0.07449 0.07554 Eigenvalues --- 0.07565 0.11543 0.11834 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22434 Eigenvalues --- 0.23723 0.26682 0.30442 0.33039 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41971 0.45083 0.52937 0.62103 0.86495 Eigenvalues --- 0.897161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19610913D-08 EMin= 6.56925934D-03 Quartic linear search produced a step of 0.00572. Iteration 1 RMS(Cart)= 0.00019729 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.16673 -0.00231 -0.00000 0.00000 0.00000 10.16673 R2 2.83831 -0.00000 0.00000 0.00001 0.00001 2.83833 R3 2.28161 -0.00027 -0.00004 0.00001 -0.00003 2.28157 R4 2.55586 -0.00016 -0.00002 -0.00001 -0.00003 2.55583 R5 2.83831 -0.00000 0.00000 0.00001 0.00001 2.83832 R6 2.28161 -0.00027 -0.00004 0.00001 -0.00003 2.28158 R7 2.55586 -0.00016 -0.00002 -0.00001 -0.00003 2.55583 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06284 R11 6.07647 -0.00042 0.00027 0.00013 0.00040 6.07687 R12 1.83744 -0.00044 -0.00006 0.00002 -0.00004 1.83739 R13 6.07795 -0.00042 0.00027 0.00014 0.00041 6.07836 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06284 R16 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R17 1.83744 -0.00044 -0.00006 0.00002 -0.00004 1.83740 A1 2.19522 -0.00026 -0.00004 -0.00002 -0.00006 2.19516 A2 1.95343 -0.00026 -0.00004 -0.00000 -0.00004 1.95339 A3 2.13453 0.00053 0.00007 0.00003 0.00010 2.13463 A4 2.19522 -0.00026 -0.00004 -0.00002 -0.00006 2.19516 A5 1.95344 -0.00026 -0.00004 -0.00001 -0.00004 1.95340 A6 2.13452 0.00053 0.00007 0.00003 0.00010 2.13463 A7 1.91356 -0.00000 -0.00000 0.00000 0.00000 1.91356 A8 1.91591 -0.00000 0.00000 -0.00002 -0.00002 1.91589 A9 1.91589 0.00000 0.00000 0.00003 0.00003 1.91592 A10 1.92217 0.00000 -0.00000 0.00000 0.00000 1.92217 A11 1.92217 -0.00000 -0.00000 -0.00001 -0.00001 1.92217 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30191 -0.00001 0.00001 0.00018 0.00019 2.30210 A14 1.87943 -0.00027 -0.00004 0.00002 -0.00002 1.87941 A15 1.91356 0.00000 -0.00000 0.00000 0.00000 1.91356 A16 1.91589 0.00000 0.00000 0.00003 0.00003 1.91592 A17 1.91592 -0.00000 0.00000 -0.00002 -0.00002 1.91590 A18 1.92217 -0.00000 -0.00000 -0.00001 -0.00001 1.92216 A19 1.92217 0.00000 -0.00000 0.00000 0.00000 1.92217 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30161 -0.00001 0.00001 0.00018 0.00019 2.30180 A22 1.87944 -0.00027 -0.00004 0.00002 -0.00002 1.87942 A23 3.10886 -0.00024 -0.00004 -0.00023 -0.00027 3.10859 A24 3.10925 -0.00024 -0.00004 -0.00023 -0.00027 3.10898 A25 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14158 A26 3.14159 -0.00000 -0.00000 0.00001 0.00001 3.14160 D1 0.00007 -0.00000 -0.00000 -0.00016 -0.00016 -0.00009 D2 2.11377 -0.00000 -0.00000 -0.00015 -0.00015 2.11362 D3 -2.11364 -0.00000 0.00000 -0.00015 -0.00015 -2.11379 D4 3.14150 0.00000 0.00000 0.00018 0.00018 -3.14150 D5 -1.02798 0.00000 -0.00000 0.00019 0.00019 -1.02779 D6 1.02780 0.00000 0.00000 0.00018 0.00018 1.02798 D7 3.14151 0.00000 0.00000 0.00019 0.00019 -3.14149 D8 0.00009 -0.00000 -0.00000 -0.00018 -0.00018 -0.00009 D9 -3.14151 -0.00000 -0.00000 -0.00017 -0.00017 3.14151 D10 -0.00007 0.00000 0.00000 0.00015 0.00015 0.00008 D11 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D12 2.11363 0.00000 -0.00000 0.00016 0.00016 2.11379 D13 -2.11378 0.00000 0.00000 0.00016 0.00016 -2.11363 D14 -3.14151 -0.00000 -0.00000 -0.00018 -0.00018 3.14149 D15 -1.02780 -0.00000 -0.00000 -0.00019 -0.00019 -1.02799 D16 1.02798 -0.00000 0.00000 -0.00020 -0.00020 1.02778 D17 -3.14149 -0.00000 0.00000 -0.00020 -0.00020 3.14150 D18 -0.00008 0.00000 0.00000 0.00019 0.00019 0.00011 D19 3.14150 0.00000 0.00000 0.00018 0.00018 -3.14150 D20 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00008 D21 0.00007 -0.00000 0.00000 -0.00018 -0.00018 -0.00011 D22 -0.00008 0.00000 0.00000 0.00015 0.00015 0.00007 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-1.383783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.38 -DE/DX = -0.0023 ! ! R2 R(1,10) 1.502 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2074 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3525 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.502 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2074 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3525 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.2155 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.9723 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.2163 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9723 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.7769 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9236 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.2995 -DE/DX = 0.0005 ! ! A4 A(3,2,7) 125.7769 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9238 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.2993 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 109.6387 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7738 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7724 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1322 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1325 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3612 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.8899 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.6831 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6387 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7724 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7738 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1324 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1322 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3612 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.8728 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.6838 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.1247 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 178.147 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0007 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9996 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0042 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1102 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1024 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.005 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.899 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8884 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0049 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0052 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0049 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.004 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0047 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1019 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1108 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.005 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8884 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8989 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.006 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0047 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0051 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0043 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0042 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0046 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00885418 RMS(Int)= 0.00369457 Iteration 2 RMS(Cart)= 0.00002151 RMS(Int)= 0.00369456 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00369456 Iteration 1 RMS(Cart)= 0.00244149 RMS(Int)= 0.00102037 Iteration 2 RMS(Cart)= 0.00067410 RMS(Int)= 0.00111775 Iteration 3 RMS(Cart)= 0.00018621 RMS(Int)= 0.00117484 Iteration 4 RMS(Cart)= 0.00005144 RMS(Int)= 0.00119248 Iteration 5 RMS(Cart)= 0.00001421 RMS(Int)= 0.00119749 Iteration 6 RMS(Cart)= 0.00000393 RMS(Int)= 0.00119888 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00119927 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00119937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079074 0.000092 -0.853863 2 6 0 0.079198 -0.000096 4.553821 3 6 0 0.089306 0.000008 6.055764 4 1 0 -0.931555 0.000049 6.427821 5 1 0 0.622468 -0.879518 6.421524 6 1 0 0.622501 0.879555 6.421432 7 8 0 -0.903430 -0.000046 3.846318 8 8 0 1.329041 -0.000028 4.031683 9 1 0 1.250447 -0.000016 3.056824 10 6 0 -0.089711 0.000002 -2.355803 11 1 0 0.931020 -0.000014 -2.728219 12 1 0 -0.623014 -0.879554 -2.721292 13 1 0 -0.623021 0.879519 -2.721370 14 8 0 0.903800 0.000056 -0.146707 15 8 0 -1.328739 0.000004 -0.331288 16 1 0 -1.249817 -0.000011 0.643548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.410000 0.000000 3 C 6.911678 1.501977 0.000000 4 H 7.331415 2.129201 1.086547 0.000000 5 H 7.361870 2.134676 1.091608 1.785684 0.000000 6 H 7.361765 2.134698 1.091610 1.785682 1.759074 7 O 4.771925 1.210834 2.422226 2.581656 3.119859 8 O 5.084422 1.354525 2.373572 3.294203 2.642743 9 H 4.130508 1.900743 3.215880 4.015564 3.533990 10 C 1.501978 6.911689 8.413472 8.823874 8.849985 11 H 2.129202 7.331693 8.824219 9.343568 9.197094 12 H 2.134699 7.361645 8.849731 9.196476 9.227259 13 H 2.134678 7.361741 8.849803 9.196540 9.393506 14 O 1.210830 4.772309 6.255721 6.825903 6.632832 15 O 1.354528 5.083953 6.542575 6.770769 7.083872 16 H 1.900756 4.129954 5.575422 5.793023 6.137100 6 7 8 9 10 6 H 0.000000 7 O 3.119836 0.000000 8 O 2.642682 2.240154 0.000000 9 H 3.533914 2.294011 0.978022 0.000000 10 C 8.849900 6.255274 6.543152 5.576070 0.000000 11 H 9.197008 6.825669 6.771610 5.793856 1.086547 12 H 9.393358 6.632169 7.084261 6.137594 1.091610 13 H 9.227251 6.632254 7.084340 6.137669 1.091608 14 O 6.632730 4.382959 4.199973 3.222232 2.422224 15 O 7.083797 4.199200 5.108748 4.258110 2.373573 16 H 6.137032 3.221447 4.257930 3.474942 3.215890 11 12 13 14 15 11 H 0.000000 12 H 1.785682 0.000000 13 H 1.785684 1.759073 0.000000 14 O 2.581656 3.119833 3.119859 0.000000 15 O 3.294205 2.642686 2.642740 2.240156 0.000000 16 H 4.015577 3.533924 3.533994 2.294028 0.978025 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6628784 0.4976316 0.4600312 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 340.8214005782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.60D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001297 0.000048 -0.000000 Rot= 1.000000 -0.000008 0.000185 -0.000011 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345260361 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002117267 -0.000026635 0.010697124 2 6 -0.002118170 0.000028092 -0.010698558 3 6 0.000148196 -0.000008249 -0.000713973 4 1 -0.000019472 -0.000000848 -0.000097233 5 1 -0.000006169 -0.000015429 -0.000068006 6 1 -0.000006306 0.000014337 -0.000073715 7 8 0.002566561 -0.000009902 0.004832167 8 8 0.000042394 -0.000007518 -0.002069222 9 1 -0.000665601 -0.000000422 0.005751473 10 6 -0.000148254 0.000007808 0.000714007 11 1 0.000019527 0.000000802 0.000097240 12 1 0.000006332 -0.000014342 0.000073536 13 1 0.000006202 0.000015377 0.000068151 14 8 -0.002565470 0.000009323 -0.004830098 15 8 -0.000040839 0.000007079 0.002070044 16 1 0.000663802 0.000000526 -0.005752937 ------------------------------------------------------------------- Cartesian Forces: Max 0.010698558 RMS 0.002793003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007114226 RMS 0.001398397 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00651 0.00743 0.00744 0.01676 0.01781 Eigenvalues --- 0.02716 0.03039 0.03397 0.03576 0.03962 Eigenvalues --- 0.06606 0.06927 0.07411 0.07450 0.07554 Eigenvalues --- 0.07564 0.11541 0.11834 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22435 Eigenvalues --- 0.23716 0.26677 0.30441 0.33038 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41984 0.45079 0.52908 0.62115 0.86446 Eigenvalues --- 0.897181000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83830346D-04 EMin= 6.51257332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00918590 RMS(Int)= 0.00002399 Iteration 2 RMS(Cart)= 0.00003303 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.22342 -0.00711 0.00000 0.00000 -0.00000 10.22342 R2 2.83833 -0.00095 0.00000 0.00005 0.00005 2.83838 R3 2.28814 -0.00368 0.00000 -0.00675 -0.00675 2.28139 R4 2.55969 -0.00130 0.00000 -0.00360 -0.00359 2.55610 R5 2.83832 -0.00095 0.00000 0.00005 0.00005 2.83837 R6 2.28814 -0.00368 0.00000 -0.00676 -0.00675 2.28139 R7 2.55968 -0.00130 0.00000 -0.00359 -0.00359 2.55609 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R10 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R11 6.08765 0.00198 0.00000 0.04699 0.04700 6.13465 R12 1.84819 -0.00369 0.00000 -0.01094 -0.01092 1.83727 R13 6.08914 0.00198 0.00000 0.04708 0.04709 6.13622 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R17 1.84820 -0.00369 0.00000 -0.01094 -0.01093 1.83727 A1 2.20156 -0.00045 0.00000 -0.00624 -0.00623 2.19533 A2 1.95979 -0.00073 0.00000 -0.00657 -0.00656 1.95323 A3 2.12184 0.00118 0.00000 0.01281 0.01279 2.13463 A4 2.20156 -0.00045 0.00000 -0.00624 -0.00623 2.19533 A5 1.95979 -0.00073 0.00000 -0.00657 -0.00656 1.95323 A6 2.12184 0.00118 0.00000 0.01281 0.01279 2.13463 A7 1.91356 -0.00012 0.00000 -0.00003 -0.00003 1.91353 A8 1.91589 -0.00006 0.00000 0.00005 0.00005 1.91594 A9 1.91592 -0.00007 0.00000 -0.00001 -0.00001 1.91591 A10 1.92217 0.00008 0.00000 -0.00001 -0.00001 1.92216 A11 1.92217 0.00008 0.00000 -0.00000 -0.00000 1.92216 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30256 -0.00032 0.00000 0.00109 0.00109 2.30365 A14 1.88607 -0.00140 0.00000 -0.00706 -0.00705 1.87902 A15 1.91356 -0.00012 0.00000 -0.00003 -0.00003 1.91353 A16 1.91592 -0.00007 0.00000 -0.00001 -0.00001 1.91591 A17 1.91590 -0.00006 0.00000 0.00005 0.00005 1.91594 A18 1.92216 0.00008 0.00000 -0.00000 -0.00000 1.92216 A19 1.92217 0.00008 0.00000 -0.00001 -0.00001 1.92216 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30226 -0.00032 0.00000 0.00106 0.00107 2.30333 A22 1.88609 -0.00140 0.00000 -0.00706 -0.00705 1.87903 A23 3.11425 0.00053 0.00000 -0.00683 -0.00683 3.10742 A24 3.11464 0.00053 0.00000 -0.00681 -0.00680 3.10784 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 D1 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00008 D2 2.11362 -0.00001 0.00000 0.00014 0.00014 2.11377 D3 -2.11379 0.00001 0.00000 0.00018 0.00018 -2.11361 D4 -3.14150 -0.00000 0.00000 -0.00019 -0.00018 3.14150 D5 -1.02779 -0.00002 0.00000 -0.00021 -0.00021 -1.02801 D6 1.02798 0.00001 0.00000 -0.00018 -0.00018 1.02780 D7 -3.14149 -0.00000 0.00000 -0.00019 -0.00019 3.14150 D8 -0.00009 0.00000 0.00000 0.00019 0.00020 0.00010 D9 3.14151 0.00000 0.00000 0.00018 0.00018 -3.14150 D10 0.00008 -0.00000 0.00000 -0.00016 -0.00016 -0.00008 D11 0.00009 -0.00000 0.00000 -0.00018 -0.00018 -0.00009 D12 2.11379 -0.00002 0.00000 -0.00018 -0.00018 2.11360 D13 -2.11363 0.00001 0.00000 -0.00015 -0.00015 -2.11378 D14 3.14149 0.00000 0.00000 0.00019 0.00019 -3.14150 D15 -1.02799 -0.00001 0.00000 0.00019 0.00019 -1.02780 D16 1.02778 0.00002 0.00000 0.00022 0.00022 1.02800 D17 3.14150 0.00000 0.00000 0.00021 0.00021 -3.14148 D18 0.00011 -0.00000 0.00000 -0.00020 -0.00020 -0.00009 D19 -3.14150 -0.00000 0.00000 -0.00019 -0.00019 3.14150 D20 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00008 D21 -0.00011 0.00000 0.00000 0.00019 0.00019 0.00008 D22 0.00007 -0.00000 0.00000 -0.00016 -0.00016 -0.00009 Item Value Threshold Converged? Maximum Force 0.003338 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.034433 0.001800 NO RMS Displacement 0.009196 0.001200 NO Predicted change in Energy=-1.929146D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083789 -0.000093 -0.853722 2 6 0 0.083926 0.000105 4.553677 3 6 0 0.089391 -0.000010 6.055670 4 1 0 -0.932626 -0.000038 6.424544 5 1 0 0.621420 -0.879571 6.422998 6 1 0 0.621416 0.879508 6.423100 7 8 0 -0.898013 0.000068 3.851341 8 8 0 1.336992 0.000023 4.044342 9 1 0 1.261383 0.000015 3.075046 10 6 0 -0.089817 -0.000003 -2.355714 11 1 0 0.932062 0.000025 -2.724970 12 1 0 -0.621972 -0.879531 -2.722931 13 1 0 -0.621990 0.879548 -2.722857 14 8 0 0.898411 -0.000047 -0.151754 15 8 0 -1.336668 -0.000011 -0.343923 16 1 0 -1.260710 0.000011 0.625348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.409999 0.000000 3 C 6.911562 1.502003 0.000000 4 H 7.327597 2.129206 1.086548 0.000000 5 H 7.363522 2.134734 1.091610 1.785677 0.000000 6 H 7.363637 2.134710 1.091608 1.785679 1.759079 7 O 4.774995 1.207261 2.415375 2.573436 3.113818 8 O 5.099965 1.352627 2.366844 3.288849 2.635097 9 H 4.152674 1.890174 3.202762 4.004099 3.520228 10 C 1.502004 6.911575 8.413293 8.820615 8.851287 11 H 2.129207 7.327895 8.820983 9.337594 9.195407 12 H 2.134712 7.363496 8.851183 9.194907 9.230062 13 H 2.134736 7.363402 8.851115 9.194842 9.396129 14 O 1.207260 4.775402 6.259922 6.826448 6.639100 15 O 1.352627 5.099467 6.556556 6.780515 7.099221 16 H 1.890183 4.152086 5.595639 5.808469 6.158638 6 7 8 9 10 6 H 0.000000 7 O 3.113844 0.000000 8 O 2.635154 2.243323 0.000000 9 H 3.520303 2.294695 0.972241 0.000000 10 C 8.851382 6.259449 6.557172 5.596328 0.000000 11 H 9.195498 6.826202 6.781412 5.809357 1.086548 12 H 9.396282 6.638595 7.099799 6.159315 1.091608 13 H 9.230092 6.638505 7.099730 6.159249 1.091610 14 O 6.639206 4.387699 4.218954 3.247150 2.415375 15 O 7.099313 4.218134 5.138611 4.294090 2.366842 16 H 6.158721 3.246318 4.293900 3.515960 3.202768 11 12 13 14 15 11 H 0.000000 12 H 1.785678 0.000000 13 H 1.785677 1.759079 0.000000 14 O 2.573436 3.113842 3.113821 0.000000 15 O 3.288848 2.635152 2.635094 2.243325 0.000000 16 H 4.004108 3.520305 3.520231 2.294710 0.972242 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6473704 0.4963329 0.4588190 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 340.9585278336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.62D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001995 -0.000050 -0.000000 Rot= 1.000000 0.000008 -0.000287 0.000011 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345453783 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092220 0.000027493 0.003066492 2 6 -0.000092496 -0.000028773 -0.003066581 3 6 -0.000000958 0.000008551 -0.000000995 4 1 -0.000000202 0.000000882 -0.000000066 5 1 -0.000000188 0.000000589 -0.000003020 6 1 -0.000000035 0.000000596 0.000003011 7 8 0.000003659 0.000009975 0.000020992 8 8 -0.000004446 0.000007737 0.000005331 9 1 0.000006492 0.000000378 0.000017954 10 6 0.000001037 -0.000008169 0.000000937 11 1 0.000000211 -0.000000844 0.000000017 12 1 0.000000043 -0.000000560 -0.000002873 13 1 0.000000194 -0.000000568 0.000002891 14 8 -0.000003599 -0.000009525 -0.000021558 15 8 0.000004582 -0.000007351 -0.000005227 16 1 -0.000006514 -0.000000410 -0.000017304 ------------------------------------------------------------------- Cartesian Forces: Max 0.003066581 RMS 0.000626301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002216866 RMS 0.000323118 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 58 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.0454D-01 2.2184D-01 Trust test= 1.00D+00 RLast= 7.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00654 0.00743 0.00744 0.01689 0.01784 Eigenvalues --- 0.02721 0.03050 0.03396 0.03577 0.03963 Eigenvalues --- 0.06631 0.06955 0.07411 0.07450 0.07554 Eigenvalues --- 0.07565 0.11550 0.11835 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22435 Eigenvalues --- 0.23728 0.26686 0.30443 0.33040 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41981 0.45083 0.52956 0.62111 0.86503 Eigenvalues --- 0.897221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.56263402D-08 EMin= 6.53668123D-03 Quartic linear search produced a step of 0.00564. Iteration 1 RMS(Cart)= 0.00020602 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.22342 -0.00222 -0.00000 0.00000 0.00000 10.22342 R2 2.83838 -0.00000 0.00000 0.00001 0.00001 2.83839 R3 2.28139 -0.00026 -0.00004 0.00001 -0.00003 2.28136 R4 2.55610 -0.00015 -0.00002 -0.00001 -0.00003 2.55607 R5 2.83837 -0.00000 0.00000 0.00001 0.00001 2.83839 R6 2.28139 -0.00026 -0.00004 0.00001 -0.00003 2.28136 R7 2.55609 -0.00015 -0.00002 -0.00001 -0.00003 2.55607 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R11 6.13465 -0.00040 0.00026 0.00013 0.00040 6.13505 R12 1.83727 -0.00042 -0.00006 0.00002 -0.00004 1.83722 R13 6.13622 -0.00040 0.00027 0.00015 0.00041 6.13664 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R16 2.06284 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.83727 -0.00042 -0.00006 0.00002 -0.00004 1.83723 A1 2.19533 -0.00025 -0.00004 -0.00002 -0.00006 2.19527 A2 1.95323 -0.00025 -0.00004 -0.00000 -0.00004 1.95318 A3 2.13463 0.00051 0.00007 0.00003 0.00010 2.13473 A4 2.19533 -0.00025 -0.00004 -0.00002 -0.00006 2.19527 A5 1.95323 -0.00025 -0.00004 -0.00001 -0.00004 1.95319 A6 2.13463 0.00051 0.00007 0.00003 0.00010 2.13473 A7 1.91353 -0.00000 -0.00000 0.00000 0.00000 1.91354 A8 1.91594 -0.00000 0.00000 -0.00002 -0.00002 1.91592 A9 1.91591 0.00000 -0.00000 0.00004 0.00004 1.91595 A10 1.92216 0.00000 -0.00000 0.00000 0.00000 1.92216 A11 1.92216 -0.00000 -0.00000 -0.00001 -0.00001 1.92215 A12 1.87381 0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30365 -0.00001 0.00001 0.00019 0.00019 2.30384 A14 1.87902 -0.00026 -0.00004 0.00002 -0.00002 1.87900 A15 1.91353 0.00000 -0.00000 0.00000 0.00000 1.91354 A16 1.91591 0.00000 -0.00000 0.00004 0.00004 1.91595 A17 1.91594 -0.00000 0.00000 -0.00002 -0.00002 1.91592 A18 1.92216 -0.00000 -0.00000 -0.00001 -0.00001 1.92215 A19 1.92216 0.00000 -0.00000 0.00000 0.00000 1.92216 A20 1.87381 0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30333 -0.00001 0.00001 0.00019 0.00019 2.30352 A22 1.87903 -0.00026 -0.00004 0.00002 -0.00002 1.87901 A23 3.10742 -0.00023 -0.00004 -0.00024 -0.00028 3.10715 A24 3.10784 -0.00023 -0.00004 -0.00023 -0.00027 3.10757 A25 3.14160 -0.00000 0.00000 -0.00003 -0.00003 3.14158 A26 3.14159 -0.00000 -0.00000 0.00001 0.00001 3.14160 D1 0.00008 -0.00000 0.00000 -0.00018 -0.00018 -0.00010 D2 2.11377 -0.00000 0.00000 -0.00017 -0.00017 2.11360 D3 -2.11361 -0.00000 0.00000 -0.00017 -0.00017 -2.11378 D4 3.14150 0.00000 -0.00000 0.00020 0.00020 -3.14149 D5 -1.02801 0.00000 -0.00000 0.00021 0.00021 -1.02780 D6 1.02780 0.00000 -0.00000 0.00021 0.00021 1.02801 D7 3.14150 0.00000 -0.00000 0.00021 0.00021 -3.14148 D8 0.00010 -0.00000 0.00000 -0.00021 -0.00020 -0.00010 D9 -3.14150 -0.00000 0.00000 -0.00019 -0.00019 3.14149 D10 -0.00008 0.00000 -0.00000 0.00017 0.00017 0.00009 D11 -0.00009 0.00000 -0.00000 0.00019 0.00019 0.00010 D12 2.11360 0.00000 -0.00000 0.00018 0.00018 2.11378 D13 -2.11378 0.00000 -0.00000 0.00018 0.00018 -2.11360 D14 -3.14150 -0.00000 0.00000 -0.00021 -0.00021 3.14148 D15 -1.02780 -0.00000 0.00000 -0.00022 -0.00022 -1.02802 D16 1.02800 -0.00000 0.00000 -0.00022 -0.00022 1.02779 D17 -3.14148 -0.00000 0.00000 -0.00022 -0.00022 3.14148 D18 -0.00009 0.00000 -0.00000 0.00021 0.00021 0.00012 D19 3.14150 0.00000 -0.00000 0.00020 0.00020 -3.14149 D20 0.00008 -0.00000 0.00000 -0.00018 -0.00018 -0.00009 D21 0.00008 -0.00000 0.00000 -0.00020 -0.00020 -0.00012 D22 -0.00009 0.00000 -0.00000 0.00017 0.00017 0.00007 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000616 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.563751D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.41 -DE/DX = -0.0022 ! ! R2 R(1,10) 1.502 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2073 -DE/DX = -0.0003 ! ! R4 R(1,15) 1.3526 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.502 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2073 -DE/DX = -0.0003 ! ! R7 R(2,8) 1.3526 -DE/DX = -0.0002 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.2463 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.9722 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.2471 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9722 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.7829 -DE/DX = -0.0003 ! ! A2 A(10,1,15) 111.9116 -DE/DX = -0.0003 ! ! A3 A(14,1,15) 122.3055 -DE/DX = 0.0005 ! ! A4 A(3,2,7) 125.7829 -DE/DX = -0.0003 ! ! A5 A(3,2,8) 111.9118 -DE/DX = -0.0003 ! ! A6 A(7,2,8) 122.3052 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 109.6374 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7754 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7736 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1314 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1318 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3612 -DE/DX = 0.0 ! ! A13 A(2,7,16) 131.9893 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.66 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6374 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7737 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7754 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1317 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1314 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3612 -DE/DX = 0.0 ! ! A21 A(1,14,9) 131.971 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.6607 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 178.0423 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 178.0661 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0007 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0048 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1099 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.101 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0055 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9004 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8887 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0053 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.006 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0053 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0046 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0053 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1004 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1105 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0055 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8887 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9003 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0065 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0054 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0055 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0048 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0047 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0054 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00886901 RMS(Int)= 0.00369294 Iteration 2 RMS(Cart)= 0.00002176 RMS(Int)= 0.00369293 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00369293 Iteration 1 RMS(Cart)= 0.00244337 RMS(Int)= 0.00101903 Iteration 2 RMS(Cart)= 0.00067402 RMS(Int)= 0.00111623 Iteration 3 RMS(Cart)= 0.00018603 RMS(Int)= 0.00117317 Iteration 4 RMS(Cart)= 0.00005135 RMS(Int)= 0.00119075 Iteration 5 RMS(Cart)= 0.00001417 RMS(Int)= 0.00119573 Iteration 6 RMS(Cart)= 0.00000391 RMS(Int)= 0.00119712 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00119750 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00119760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081245 0.000105 -0.868807 2 6 0 0.081381 -0.000110 4.568761 3 6 0 0.090392 0.000009 6.070745 4 1 0 -0.930751 0.000056 6.442032 5 1 0 0.623266 -0.879516 6.436928 6 1 0 0.623302 0.879559 6.436822 7 8 0 -0.900566 -0.000055 3.860506 8 8 0 1.331825 -0.000033 4.047760 9 1 0 1.253766 -0.000020 3.072956 10 6 0 -0.090818 0.000002 -2.370789 11 1 0 0.930185 -0.000016 -2.742458 12 1 0 -0.623844 -0.879558 -2.736675 13 1 0 -0.623852 0.879517 -2.736764 14 8 0 0.900964 0.000067 -0.160922 15 8 0 -1.331498 0.000005 -0.347340 16 1 0 -1.253089 -0.000013 0.627440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.440000 0.000000 3 C 6.941674 1.502011 0.000000 4 H 7.360029 2.129215 1.086548 0.000000 5 H 7.392147 2.134722 1.091609 1.785677 0.000000 6 H 7.392026 2.134747 1.091611 1.785675 1.759075 7 O 4.799759 1.210722 2.422221 2.581703 3.119850 8 O 5.115604 1.354640 2.373526 3.294205 2.642663 9 H 4.161700 1.900505 3.215615 4.015319 3.533745 10 C 1.502012 6.941686 8.443478 8.852756 8.880278 11 H 2.129216 7.360326 8.853124 9.371122 9.226529 12 H 2.134748 7.391899 8.880000 9.225864 9.257984 13 H 2.134725 7.392009 8.880084 9.225938 9.423700 14 O 1.210718 4.800168 6.284162 6.852312 6.662012 15 O 1.354643 5.115103 6.573704 6.801189 7.114840 16 H 1.900519 4.161109 5.606649 5.823520 6.168014 6 7 8 9 10 6 H 0.000000 7 O 3.119824 0.000000 8 O 2.642594 2.240230 0.000000 9 H 3.533658 2.293770 0.977925 0.000000 10 C 8.880180 6.283687 6.574320 5.607340 0.000000 11 H 9.226430 6.852064 6.802086 5.824409 1.086548 12 H 9.423529 6.661298 7.115248 6.168534 1.091611 13 H 9.257974 6.661395 7.115339 6.168621 1.091609 14 O 6.661893 4.406516 4.230679 3.253065 2.422219 15 O 7.114753 4.229854 5.139085 4.287425 2.373527 16 H 6.167935 3.252228 4.287234 3.502124 3.215625 11 12 13 14 15 11 H 0.000000 12 H 1.785675 0.000000 13 H 1.785677 1.759075 0.000000 14 O 2.581702 3.119821 3.119850 0.000000 15 O 3.294207 2.642598 2.642660 2.240232 0.000000 16 H 4.015333 3.533669 3.533749 2.293788 0.977928 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6620996 0.4927574 0.4558576 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 340.2664782987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.65D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001308 0.000054 -0.000000 Rot= 1.000000 -0.000009 0.000187 -0.000012 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345092875 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002118415 -0.000030006 0.010568875 2 6 -0.002119368 0.000031618 -0.010570413 3 6 0.000148024 -0.000009271 -0.000713473 4 1 -0.000019347 -0.000000949 -0.000097100 5 1 -0.000006119 -0.000015511 -0.000067669 6 1 -0.000006294 0.000014257 -0.000074079 7 8 0.002567499 -0.000011137 0.004836156 8 8 0.000047855 -0.000008448 -0.002070951 9 1 -0.000669730 -0.000000486 0.005747477 10 6 -0.000148083 0.000008787 0.000713505 11 1 0.000019405 0.000000899 0.000097106 12 1 0.000006321 -0.000014264 0.000073884 13 1 0.000006154 0.000015454 0.000067828 14 8 -0.002566346 0.000010492 -0.004833912 15 8 -0.000046190 0.000007951 0.002071816 16 1 0.000667802 0.000000615 -0.005749051 ------------------------------------------------------------------- Cartesian Forces: Max 0.010570413 RMS 0.002772701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007018526 RMS 0.001388185 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00648 0.00743 0.00744 0.01676 0.01779 Eigenvalues --- 0.02719 0.03039 0.03389 0.03576 0.03962 Eigenvalues --- 0.06623 0.06940 0.07411 0.07450 0.07554 Eigenvalues --- 0.07564 0.11547 0.11835 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22436 Eigenvalues --- 0.23721 0.26680 0.30443 0.33039 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41993 0.45079 0.52927 0.62123 0.86454 Eigenvalues --- 0.897241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.83019319D-04 EMin= 6.48026474D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00919877 RMS(Int)= 0.00002397 Iteration 2 RMS(Cart)= 0.00003299 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00702 0.00000 0.00000 -0.00000 10.28011 R2 2.83839 -0.00095 0.00000 0.00005 0.00005 2.83844 R3 2.28793 -0.00368 0.00000 -0.00675 -0.00674 2.28118 R4 2.55991 -0.00129 0.00000 -0.00358 -0.00358 2.55633 R5 2.83839 -0.00095 0.00000 0.00005 0.00005 2.83844 R6 2.28793 -0.00368 0.00000 -0.00675 -0.00675 2.28119 R7 2.55990 -0.00129 0.00000 -0.00358 -0.00357 2.55632 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R11 6.14582 0.00200 0.00000 0.04696 0.04697 6.19280 R12 1.84801 -0.00367 0.00000 -0.01091 -0.01090 1.83711 R13 6.14740 0.00200 0.00000 0.04706 0.04707 6.19447 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R17 1.84802 -0.00367 0.00000 -0.01092 -0.01091 1.83711 A1 2.20166 -0.00044 0.00000 -0.00624 -0.00623 2.19543 A2 1.95957 -0.00072 0.00000 -0.00655 -0.00655 1.95303 A3 2.12195 0.00116 0.00000 0.01279 0.01278 2.13473 A4 2.20166 -0.00044 0.00000 -0.00624 -0.00623 2.19543 A5 1.95958 -0.00072 0.00000 -0.00655 -0.00655 1.95303 A6 2.12195 0.00116 0.00000 0.01279 0.01278 2.13473 A7 1.91354 -0.00012 0.00000 -0.00003 -0.00003 1.91351 A8 1.91592 -0.00006 0.00000 0.00002 0.00002 1.91594 A9 1.91595 -0.00007 0.00000 0.00001 0.00001 1.91596 A10 1.92216 0.00008 0.00000 -0.00001 -0.00001 1.92215 A11 1.92215 0.00008 0.00000 -0.00001 -0.00001 1.92214 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30427 -0.00032 0.00000 0.00109 0.00109 2.30536 A14 1.88567 -0.00138 0.00000 -0.00704 -0.00704 1.87863 A15 1.91354 -0.00012 0.00000 -0.00003 -0.00003 1.91351 A16 1.91595 -0.00007 0.00000 0.00001 0.00001 1.91596 A17 1.91592 -0.00006 0.00000 0.00002 0.00002 1.91594 A18 1.92215 0.00008 0.00000 -0.00001 -0.00001 1.92214 A19 1.92216 0.00008 0.00000 -0.00001 -0.00001 1.92215 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30395 -0.00032 0.00000 0.00107 0.00107 2.30502 A22 1.88568 -0.00138 0.00000 -0.00705 -0.00704 1.87864 A23 3.11283 0.00054 0.00000 -0.00684 -0.00683 3.10600 A24 3.11325 0.00054 0.00000 -0.00681 -0.00681 3.10644 A25 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 A26 3.14160 0.00000 0.00000 -0.00002 -0.00002 3.14158 D1 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D2 2.11360 -0.00001 0.00000 -0.00001 -0.00001 2.11359 D3 -2.11378 0.00002 0.00000 0.00003 0.00003 -2.11375 D4 -3.14149 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 D5 -1.02780 -0.00002 0.00000 -0.00003 -0.00003 -1.02782 D6 1.02801 0.00001 0.00000 0.00000 0.00000 1.02801 D7 -3.14148 -0.00000 0.00000 -0.00001 -0.00001 -3.14149 D8 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D9 3.14149 0.00000 0.00000 0.00001 0.00001 3.14150 D10 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D11 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D12 2.11378 -0.00002 0.00000 -0.00003 -0.00003 2.11375 D13 -2.11360 0.00001 0.00000 0.00000 0.00000 -2.11360 D14 3.14148 0.00000 0.00000 0.00001 0.00001 3.14149 D15 -1.02802 -0.00001 0.00000 -0.00000 -0.00000 -1.02802 D16 1.02778 0.00002 0.00000 0.00003 0.00003 1.02781 D17 3.14148 0.00000 0.00000 0.00001 0.00001 3.14150 D18 0.00012 -0.00000 0.00000 -0.00001 -0.00001 0.00010 D19 -3.14149 -0.00000 0.00000 -0.00001 -0.00001 -3.14150 D20 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00008 D21 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00010 D22 0.00007 -0.00000 0.00000 -0.00000 -0.00000 0.00007 Item Value Threshold Converged? Maximum Force 0.003333 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.034433 0.001800 NO RMS Displacement 0.009208 0.001200 NO Predicted change in Energy=-1.925075D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085981 0.000098 -0.868662 2 6 0 0.086131 -0.000096 4.568613 3 6 0 0.090459 0.000001 6.070642 4 1 0 -0.931847 0.000036 6.438718 5 1 0 0.622177 -0.879528 6.438491 6 1 0 0.622202 0.879552 6.438407 7 8 0 -0.895113 -0.000048 3.865497 8 8 0 1.339798 -0.000019 4.060431 9 1 0 1.264745 0.000000 3.091177 10 6 0 -0.090907 -0.000006 -2.370691 11 1 0 0.931252 -0.000030 -2.739174 12 1 0 -0.622785 -0.879567 -2.738239 13 1 0 -0.622784 0.879513 -2.738334 14 8 0 0.895543 0.000066 -0.165938 15 8 0 -1.339447 0.000019 -0.359986 16 1 0 -1.264024 0.000008 0.609241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.439999 0.000000 3 C 6.941548 1.502035 0.000000 4 H 7.356174 2.129218 1.086549 0.000000 5 H 7.393898 2.134758 1.091608 1.785672 0.000000 6 H 7.393797 2.134779 1.091610 1.785670 1.759081 7 O 4.802807 1.207151 2.415372 2.573484 3.113833 8 O 5.131161 1.352749 2.366811 3.288862 2.635087 9 H 4.183872 1.889960 3.202524 4.003879 3.520082 10 C 1.502037 6.941562 8.443282 8.849456 8.881652 11 H 2.129219 7.356493 8.849848 9.365086 9.224890 12 H 2.134780 7.393654 8.881371 9.224194 9.260794 13 H 2.134760 7.393764 8.881459 9.224277 9.426467 14 O 1.207150 4.803241 6.288330 6.852798 6.668350 15 O 1.352749 5.130630 6.587686 6.810912 7.130278 16 H 1.889970 4.183246 5.626858 5.838934 6.189628 6 7 8 9 10 6 H 0.000000 7 O 3.113810 0.000000 8 O 2.635025 2.243396 0.000000 9 H 3.520003 2.294463 0.972156 0.000000 10 C 8.881574 6.287828 6.588342 5.627592 0.000000 11 H 9.224813 6.852539 6.811868 5.839881 1.086549 12 H 9.426310 6.667611 7.130726 6.190194 1.091610 13 H 9.260808 6.667711 7.130814 6.190275 1.091608 14 O 6.668252 4.411226 4.249654 3.277973 2.415372 15 O 7.130203 4.248780 5.168989 4.323464 2.366810 16 H 6.189558 3.277086 4.323263 3.543258 3.202530 11 12 13 14 15 11 H 0.000000 12 H 1.785670 0.000000 13 H 1.785672 1.759081 0.000000 14 O 2.573484 3.113809 3.113835 0.000000 15 O 3.288862 2.635026 2.635082 2.243398 0.000000 16 H 4.003888 3.520009 3.520082 2.294479 0.972157 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6466019 0.4914760 0.4546605 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 340.4063151963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.67D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001998 0.000003 -0.000000 Rot= 1.000000 0.000000 -0.000287 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345285871 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090517 -0.000026424 0.002944758 2 6 -0.000090803 0.000027613 -0.002944764 3 6 -0.000000939 -0.000008211 -0.000000859 4 1 -0.000000205 -0.000000830 -0.000000064 5 1 -0.000000041 -0.000000544 0.000002770 6 1 -0.000000196 -0.000000545 -0.000002827 7 8 0.000003637 -0.000009602 0.000020383 8 8 -0.000004316 -0.000007398 0.000005006 9 1 0.000006478 -0.000000420 0.000017507 10 6 0.000000991 0.000007868 0.000000821 11 1 0.000000210 0.000000796 0.000000033 12 1 0.000000197 0.000000530 0.000002712 13 1 0.000000049 0.000000519 -0.000002650 14 8 -0.000003540 0.000009165 -0.000020956 15 8 0.000004428 0.000007069 -0.000004925 16 1 -0.000006468 0.000000416 -0.000016945 ------------------------------------------------------------------- Cartesian Forces: Max 0.002944764 RMS 0.000601443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002129602 RMS 0.000310347 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 59 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.93D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 5.0454D-01 2.2169D-01 Trust test= 1.00D+00 RLast= 7.39D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00650 0.00743 0.00744 0.01689 0.01782 Eigenvalues --- 0.02724 0.03051 0.03390 0.03577 0.03963 Eigenvalues --- 0.06649 0.06968 0.07411 0.07450 0.07554 Eigenvalues --- 0.07565 0.11556 0.11836 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22436 Eigenvalues --- 0.23733 0.26689 0.30445 0.33040 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41989 0.45083 0.52974 0.62119 0.86511 Eigenvalues --- 0.897271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39149719D-08 EMin= 6.50467241D-03 Quartic linear search produced a step of 0.00553. Iteration 1 RMS(Cart)= 0.00020161 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.28011 -0.00213 -0.00000 0.00000 0.00000 10.28011 R2 2.83844 -0.00000 0.00000 0.00001 0.00001 2.83845 R3 2.28118 -0.00025 -0.00004 0.00001 -0.00003 2.28115 R4 2.55633 -0.00014 -0.00002 -0.00001 -0.00003 2.55630 R5 2.83844 -0.00000 0.00000 0.00001 0.00001 2.83845 R6 2.28119 -0.00025 -0.00004 0.00001 -0.00003 2.28115 R7 2.55632 -0.00014 -0.00002 -0.00000 -0.00002 2.55630 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R10 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R11 6.19280 -0.00039 0.00026 0.00013 0.00039 6.19319 R12 1.83711 -0.00040 -0.00006 0.00002 -0.00004 1.83707 R13 6.19447 -0.00039 0.00026 0.00014 0.00040 6.19487 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R17 1.83711 -0.00040 -0.00006 0.00002 -0.00004 1.83707 A1 2.19543 -0.00024 -0.00003 -0.00002 -0.00006 2.19537 A2 1.95303 -0.00024 -0.00004 -0.00000 -0.00004 1.95299 A3 2.13473 0.00049 0.00007 0.00003 0.00010 2.13483 A4 2.19543 -0.00024 -0.00003 -0.00002 -0.00006 2.19537 A5 1.95303 -0.00024 -0.00004 -0.00001 -0.00004 1.95299 A6 2.13473 0.00049 0.00007 0.00003 0.00010 2.13482 A7 1.91351 -0.00000 -0.00000 0.00000 0.00000 1.91351 A8 1.91594 0.00000 0.00000 0.00004 0.00004 1.91597 A9 1.91596 -0.00000 0.00000 -0.00002 -0.00002 1.91594 A10 1.92215 -0.00000 -0.00000 -0.00001 -0.00001 1.92214 A11 1.92214 0.00000 -0.00000 0.00000 0.00000 1.92215 A12 1.87381 0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30536 -0.00001 0.00001 0.00019 0.00019 2.30555 A14 1.87863 -0.00025 -0.00004 0.00002 -0.00002 1.87862 A15 1.91351 0.00000 -0.00000 0.00000 0.00000 1.91351 A16 1.91596 -0.00000 0.00000 -0.00002 -0.00002 1.91594 A17 1.91594 0.00000 0.00000 0.00003 0.00003 1.91597 A18 1.92214 0.00000 -0.00000 0.00000 0.00000 1.92215 A19 1.92215 -0.00000 -0.00000 -0.00001 -0.00001 1.92214 A20 1.87381 0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30502 -0.00001 0.00001 0.00019 0.00019 2.30521 A22 1.87864 -0.00025 -0.00004 0.00002 -0.00002 1.87863 A23 3.10600 -0.00022 -0.00004 -0.00024 -0.00027 3.10573 A24 3.10644 -0.00022 -0.00004 -0.00023 -0.00027 3.10617 A25 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14158 0.00000 -0.00000 0.00002 0.00002 3.14160 D1 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00009 D2 2.11359 0.00000 -0.00000 0.00016 0.00016 2.11376 D3 -2.11375 0.00000 0.00000 0.00016 0.00016 -2.11359 D4 -3.14150 -0.00000 -0.00000 -0.00019 -0.00019 3.14149 D5 -1.02782 -0.00000 -0.00000 -0.00020 -0.00020 -1.02802 D6 1.02801 -0.00000 0.00000 -0.00020 -0.00020 1.02781 D7 -3.14149 -0.00000 -0.00000 -0.00020 -0.00020 3.14150 D8 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00011 D9 3.14150 0.00000 0.00000 0.00019 0.00019 -3.14149 D10 0.00008 -0.00000 -0.00000 -0.00016 -0.00016 -0.00008 D11 0.00008 -0.00000 -0.00000 -0.00018 -0.00018 -0.00010 D12 2.11375 -0.00000 -0.00000 -0.00017 -0.00017 2.11359 D13 -2.11360 -0.00000 0.00000 -0.00017 -0.00017 -2.11377 D14 3.14149 0.00000 0.00000 0.00020 0.00020 -3.14149 D15 -1.02802 0.00000 -0.00000 0.00021 0.00021 -1.02781 D16 1.02781 0.00000 0.00000 0.00021 0.00021 1.02802 D17 3.14150 0.00000 0.00000 0.00021 0.00021 -3.14148 D18 0.00010 -0.00000 -0.00000 -0.00021 -0.00021 -0.00010 D19 -3.14150 -0.00000 -0.00000 -0.00020 -0.00020 3.14149 D20 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00008 D21 -0.00010 0.00000 0.00000 0.00017 0.00017 0.00007 D22 0.00007 -0.00000 -0.00000 -0.00019 -0.00019 -0.00012 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-1.469112D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.44 -DE/DX = -0.0021 ! ! R2 R(1,10) 1.502 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2071 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3527 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.502 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2072 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3527 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.2771 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.9722 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.278 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9722 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.7888 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.9002 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.311 -DE/DX = 0.0005 ! ! A4 A(3,2,7) 125.7888 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.9004 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3108 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 109.6361 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7751 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7767 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.131 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1308 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3613 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.0874 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.6377 -DE/DX = -0.0003 ! ! A15 A(1,10,11) 109.6361 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7767 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7752 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1307 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.131 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3613 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.0679 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.6384 -DE/DX = -0.0003 ! ! A23 L(8,9,14,7,-1) 177.9607 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.986 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9995 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0049 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1092 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0051 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.89 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9008 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0062 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0048 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0053 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0043 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0048 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1091 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1001 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0056 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9013 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8894 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0054 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.006 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0054 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0046 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0055 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0041 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00888384 RMS(Int)= 0.00369133 Iteration 2 RMS(Cart)= 0.00002200 RMS(Int)= 0.00369132 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00369132 Iteration 1 RMS(Cart)= 0.00244526 RMS(Int)= 0.00101771 Iteration 2 RMS(Cart)= 0.00067396 RMS(Int)= 0.00111473 Iteration 3 RMS(Cart)= 0.00018585 RMS(Int)= 0.00117152 Iteration 4 RMS(Cart)= 0.00005126 RMS(Int)= 0.00118903 Iteration 5 RMS(Cart)= 0.00001414 RMS(Int)= 0.00119399 Iteration 6 RMS(Cart)= 0.00000390 RMS(Int)= 0.00119537 Iteration 7 RMS(Cart)= 0.00000108 RMS(Int)= 0.00119575 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00119585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.083410 -0.000099 -0.883750 2 6 0 0.083560 0.000104 4.583700 3 6 0 0.091477 -0.000001 6.085723 4 1 0 -0.929945 -0.000020 6.456243 5 1 0 0.624083 -0.879561 6.452219 6 1 0 0.624089 0.879515 6.452310 7 8 0 -0.897714 0.000066 3.874695 8 8 0 1.334591 0.000007 4.063819 9 1 0 1.257068 -0.000013 3.089063 10 6 0 -0.091927 0.000006 -2.385771 11 1 0 0.929347 0.000046 -2.756698 12 1 0 -0.624666 -0.879522 -2.752146 13 1 0 -0.624698 0.879555 -2.752055 14 8 0 0.898144 -0.000048 -0.175139 15 8 0 -1.334238 -0.000027 -0.363373 16 1 0 -1.256342 -0.000009 0.611357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.470000 0.000000 3 C 6.971667 1.502043 0.000000 4 H 7.388648 2.129227 1.086549 0.000000 5 H 7.422294 2.134792 1.091611 1.785668 0.000000 6 H 7.422403 2.134769 1.091609 1.785670 1.759076 7 O 4.827618 1.210615 2.422219 2.581749 3.119814 8 O 5.146763 1.354752 2.373484 3.294209 2.642520 9 H 4.192866 1.900280 3.215365 4.015087 3.533425 10 C 1.502044 6.971680 8.473478 8.881637 8.910464 11 H 2.129228 7.388965 8.882029 9.398683 9.255866 12 H 2.134771 7.422262 8.910351 9.255331 9.288687 13 H 2.134794 7.422154 8.910266 9.255246 9.453708 14 O 1.210611 4.828053 6.312614 6.878745 6.691078 15 O 1.354755 5.146230 6.604809 6.831590 7.145691 16 H 1.900294 4.192237 5.637845 5.853992 6.198813 6 7 8 9 10 6 H 0.000000 7 O 3.119843 0.000000 8 O 2.642582 2.240302 0.000000 9 H 3.533506 2.293535 0.977834 0.000000 10 C 8.910550 6.312109 6.605465 5.638580 0.000000 11 H 9.255943 6.878483 6.832546 5.854940 1.086549 12 H 9.453868 6.690535 7.146303 6.199531 1.091609 13 H 9.288692 6.690430 7.146227 6.199463 1.091611 14 O 6.691175 4.430153 4.261367 3.283876 2.422217 15 O 7.145781 4.260490 5.169398 4.316733 2.373484 16 H 6.198897 3.282985 4.316530 3.529342 3.215375 11 12 13 14 15 11 H 0.000000 12 H 1.785670 0.000000 13 H 1.785668 1.759076 0.000000 14 O 2.581748 3.119838 3.119815 0.000000 15 O 3.294210 2.642582 2.642520 2.240304 0.000000 16 H 4.015101 3.533513 3.533433 2.293553 0.977838 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6613433 0.4879533 0.4517382 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 339.7179483088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.70D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001321 -0.000064 -0.000000 Rot= 1.000000 0.000009 0.000189 0.000011 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344932000 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002119624 0.000028789 0.010448003 2 6 -0.002120629 -0.000029832 -0.010449731 3 6 0.000147825 0.000008803 -0.000713270 4 1 -0.000019196 0.000000910 -0.000096969 5 1 -0.000006215 -0.000014307 -0.000073877 6 1 -0.000006078 0.000015475 -0.000067809 7 8 0.002568524 0.000010402 0.004840469 8 8 0.000053388 0.000007768 -0.002072944 9 1 -0.000674191 0.000000727 0.005743958 10 6 -0.000147855 -0.000008490 0.000713274 11 1 0.000019261 -0.000000880 0.000096958 12 1 0.000006114 -0.000015426 0.000067887 13 1 0.000006250 0.000014299 0.000073764 14 8 -0.002567352 -0.000010112 -0.004837999 15 8 -0.000051570 -0.000007533 0.002073852 16 1 0.000672101 -0.000000593 -0.005745567 ------------------------------------------------------------------- Cartesian Forces: Max 0.010449731 RMS 0.002753751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006928117 RMS 0.001378679 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00645 0.00743 0.00744 0.01676 0.01777 Eigenvalues --- 0.02722 0.03039 0.03382 0.03577 0.03962 Eigenvalues --- 0.06640 0.06953 0.07411 0.07450 0.07554 Eigenvalues --- 0.07564 0.11554 0.11836 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22438 Eigenvalues --- 0.23726 0.26684 0.30444 0.33039 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42002 0.45079 0.52945 0.62130 0.86462 Eigenvalues --- 0.897291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.82200956D-04 EMin= 6.44854972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920553 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00003295 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Iteration 1 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.33680 -0.00693 0.00000 0.00000 -0.00000 10.33680 R2 2.83845 -0.00095 0.00000 0.00004 0.00004 2.83850 R3 2.28772 -0.00367 0.00000 -0.00674 -0.00674 2.28099 R4 2.56012 -0.00128 0.00000 -0.00357 -0.00357 2.55655 R5 2.83845 -0.00095 0.00000 0.00004 0.00004 2.83849 R6 2.28773 -0.00367 0.00000 -0.00675 -0.00674 2.28099 R7 2.56011 -0.00128 0.00000 -0.00357 -0.00356 2.55655 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R10 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06285 R11 6.20394 0.00201 0.00000 0.04693 0.04694 6.25088 R12 1.84784 -0.00366 0.00000 -0.01089 -0.01088 1.83696 R13 6.20563 0.00201 0.00000 0.04703 0.04704 6.25266 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R17 1.84785 -0.00366 0.00000 -0.01089 -0.01088 1.83696 A1 2.20176 -0.00043 0.00000 -0.00623 -0.00623 2.19553 A2 1.95937 -0.00071 0.00000 -0.00654 -0.00653 1.95284 A3 2.12206 0.00114 0.00000 0.01277 0.01276 2.13481 A4 2.20176 -0.00043 0.00000 -0.00623 -0.00623 2.19553 A5 1.95938 -0.00071 0.00000 -0.00654 -0.00653 1.95284 A6 2.12205 0.00114 0.00000 0.01277 0.01276 2.13481 A7 1.91351 -0.00012 0.00000 -0.00002 -0.00002 1.91349 A8 1.91597 -0.00007 0.00000 -0.00002 -0.00002 1.91596 A9 1.91594 -0.00006 0.00000 0.00005 0.00005 1.91599 A10 1.92214 0.00008 0.00000 -0.00000 -0.00000 1.92214 A11 1.92215 0.00008 0.00000 -0.00001 -0.00001 1.92213 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30594 -0.00033 0.00000 0.00109 0.00109 2.30703 A14 1.88528 -0.00137 0.00000 -0.00703 -0.00702 1.87826 A15 1.91351 -0.00012 0.00000 -0.00002 -0.00002 1.91349 A16 1.91594 -0.00006 0.00000 0.00005 0.00005 1.91599 A17 1.91597 -0.00007 0.00000 -0.00002 -0.00002 1.91596 A18 1.92215 0.00008 0.00000 -0.00001 -0.00001 1.92213 A19 1.92214 0.00008 0.00000 -0.00000 -0.00000 1.92214 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30561 -0.00033 0.00000 0.00106 0.00106 2.30667 A22 1.88530 -0.00137 0.00000 -0.00703 -0.00702 1.87827 A23 3.11144 0.00056 0.00000 -0.00683 -0.00682 3.10462 A24 3.11188 0.00056 0.00000 -0.00680 -0.00680 3.10508 A25 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 A26 3.14160 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D1 0.00009 -0.00000 0.00000 -0.00019 -0.00019 -0.00010 D2 2.11376 -0.00002 0.00000 -0.00020 -0.00020 2.11356 D3 -2.11359 0.00001 0.00000 -0.00016 -0.00016 -2.11376 D4 3.14149 0.00000 0.00000 0.00021 0.00021 -3.14149 D5 -1.02802 -0.00001 0.00000 0.00021 0.00020 -1.02782 D6 1.02781 0.00002 0.00000 0.00024 0.00024 1.02805 D7 3.14150 0.00000 0.00000 0.00022 0.00022 -3.14147 D8 0.00011 -0.00000 0.00000 -0.00022 -0.00022 -0.00011 D9 -3.14149 -0.00000 0.00000 -0.00021 -0.00021 3.14148 D10 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D11 -0.00010 0.00000 0.00000 0.00020 0.00020 0.00010 D12 2.11358 -0.00001 0.00000 0.00017 0.00017 2.11376 D13 -2.11377 0.00002 0.00000 0.00020 0.00020 -2.11356 D14 -3.14149 -0.00000 0.00000 -0.00022 -0.00022 3.14148 D15 -1.02781 -0.00002 0.00000 -0.00025 -0.00025 -1.02806 D16 1.02802 0.00001 0.00000 -0.00021 -0.00021 1.02781 D17 -3.14148 -0.00000 0.00000 -0.00022 -0.00022 3.14148 D18 -0.00010 0.00000 0.00000 0.00023 0.00023 0.00013 D19 3.14149 0.00000 0.00000 0.00021 0.00022 -3.14148 D20 0.00008 -0.00000 0.00000 -0.00018 -0.00018 -0.00010 D21 0.00007 -0.00000 0.00000 -0.00019 -0.00019 -0.00012 D22 -0.00012 0.00000 0.00000 0.00021 0.00021 0.00009 Item Value Threshold Converged? Maximum Force 0.003329 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.034419 0.001800 NO RMS Displacement 0.009215 0.001200 NO Predicted change in Energy=-1.920964D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.088160 0.000116 -0.883603 2 6 0 0.088324 -0.000114 4.583549 3 6 0 0.091527 0.000002 6.085611 4 1 0 -0.931062 0.000042 6.452899 5 1 0 0.622952 -0.879526 6.453888 6 1 0 0.622980 0.879557 6.453790 7 8 0 -0.892237 -0.000056 3.879658 8 8 0 1.342575 -0.000022 4.076495 9 1 0 1.268074 0.000000 3.107276 10 6 0 -0.092000 -0.000007 -2.385665 11 1 0 0.930434 -0.000036 -2.753386 12 1 0 -0.623595 -0.879572 -2.753614 13 1 0 -0.623593 0.879511 -2.753722 14 8 0 0.892699 0.000075 -0.180129 15 8 0 -1.342198 0.000022 -0.376022 16 1 0 -1.267302 0.000008 0.593167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.469999 0.000000 3 C 6.971530 1.502066 0.000000 4 H 7.384764 2.129229 1.086549 0.000000 5 H 7.424164 2.134797 1.091608 1.785665 0.000000 6 H 7.424047 2.134826 1.091611 1.785663 1.759082 7 O 4.830652 1.207047 2.415372 2.573533 3.113828 8 O 5.162322 1.352867 2.366785 3.288879 2.635030 9 H 4.215030 1.889759 3.202302 4.003672 3.519880 10 C 1.502067 6.971546 8.473263 8.878301 8.911925 11 H 2.129230 7.385104 8.878718 9.392595 9.254293 12 H 2.134827 7.423896 8.911618 9.253546 9.291500 13 H 2.134800 7.424023 8.911720 9.253641 9.456647 14 O 1.207046 4.831112 6.316753 6.879183 6.697510 15 O 1.352868 5.161757 6.618782 6.841285 7.161221 16 H 1.889769 4.214364 5.658034 5.869370 6.220505 6 7 8 9 10 6 H 0.000000 7 O 3.113801 0.000000 8 O 2.634959 2.243464 0.000000 9 H 3.519790 2.294236 0.972078 0.000000 10 C 8.911834 6.316221 6.619479 5.658816 0.000000 11 H 9.254204 6.878910 6.842304 5.870380 1.086549 12 H 9.456467 6.696717 7.161691 6.221100 1.091611 13 H 9.291514 6.696831 7.161791 6.221193 1.091608 14 O 6.697397 4.434847 4.280331 3.308767 2.415372 15 O 7.161134 4.279402 5.199318 4.352802 2.366783 16 H 6.220424 3.307823 4.352589 3.570556 3.202308 11 12 13 14 15 11 H 0.000000 12 H 1.785663 0.000000 13 H 1.785665 1.759082 0.000000 14 O 2.573533 3.113800 3.113829 0.000000 15 O 3.288878 2.634961 2.635025 2.243466 0.000000 16 H 4.003681 3.519796 3.519880 2.294252 0.972079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6458628 0.4866894 0.4505564 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 339.8604801444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.72D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001998 0.000069 -0.000000 Rot= 1.000000 -0.000009 -0.000287 -0.000012 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.345124574 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089222 -0.000032145 0.002831689 2 6 -0.000089515 0.000033590 -0.002831682 3 6 -0.000000943 -0.000009976 -0.000001021 4 1 -0.000000176 -0.000001030 -0.000000066 5 1 -0.000000004 -0.000000688 0.000003514 6 1 -0.000000175 -0.000000689 -0.000003516 7 8 0.000003983 -0.000011663 0.000020665 8 8 -0.000003971 -0.000009018 0.000004167 9 1 0.000005970 -0.000000459 0.000018296 10 6 0.000000990 0.000009564 0.000000987 11 1 0.000000180 0.000000988 0.000000041 12 1 0.000000175 0.000000666 0.000003372 13 1 0.000000011 0.000000658 -0.000003366 14 8 -0.000003895 0.000011131 -0.000021222 15 8 0.000004080 0.000008603 -0.000004128 16 1 -0.000005930 0.000000468 -0.000017730 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831689 RMS 0.000578385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002048396 RMS 0.000298470 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 60 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.93D-04 DEPred=-1.92D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 5.0454D-01 2.2151D-01 Trust test= 1.00D+00 RLast= 7.38D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00647 0.00743 0.00744 0.01689 0.01780 Eigenvalues --- 0.02727 0.03051 0.03383 0.03578 0.03963 Eigenvalues --- 0.06666 0.06981 0.07411 0.07450 0.07554 Eigenvalues --- 0.07565 0.11562 0.11836 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22438 Eigenvalues --- 0.23738 0.26693 0.30447 0.33041 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.41997 0.45083 0.52991 0.62126 0.86517 Eigenvalues --- 0.897321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.00427284D-08 EMin= 6.47315202D-03 Quartic linear search produced a step of 0.00550. Iteration 1 RMS(Cart)= 0.00020764 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.33680 -0.00205 -0.00000 0.00000 0.00000 10.33680 R2 2.83850 -0.00000 0.00000 0.00001 0.00001 2.83851 R3 2.28099 -0.00024 -0.00004 0.00000 -0.00003 2.28095 R4 2.55655 -0.00014 -0.00002 -0.00001 -0.00002 2.55652 R5 2.83849 -0.00000 0.00000 0.00001 0.00001 2.83851 R6 2.28099 -0.00024 -0.00004 0.00000 -0.00003 2.28096 R7 2.55655 -0.00014 -0.00002 -0.00000 -0.00002 2.55652 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R10 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R11 6.25088 -0.00037 0.00026 0.00013 0.00039 6.25127 R12 1.83696 -0.00039 -0.00006 0.00001 -0.00004 1.83692 R13 6.25266 -0.00037 0.00026 0.00014 0.00040 6.25306 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R17 1.83696 -0.00039 -0.00006 0.00002 -0.00004 1.83692 A1 2.19553 -0.00023 -0.00003 -0.00002 -0.00006 2.19547 A2 1.95284 -0.00023 -0.00004 -0.00000 -0.00004 1.95280 A3 2.13481 0.00047 0.00007 0.00003 0.00010 2.13491 A4 2.19553 -0.00023 -0.00003 -0.00002 -0.00006 2.19547 A5 1.95284 -0.00023 -0.00004 -0.00001 -0.00004 1.95280 A6 2.13481 0.00047 0.00007 0.00003 0.00010 2.13491 A7 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A8 1.91596 0.00001 -0.00000 0.00004 0.00004 1.91600 A9 1.91599 -0.00001 0.00000 -0.00003 -0.00003 1.91596 A10 1.92214 -0.00000 -0.00000 -0.00001 -0.00001 1.92213 A11 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92214 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30703 -0.00001 0.00001 0.00018 0.00018 2.30721 A14 1.87826 -0.00024 -0.00004 0.00002 -0.00002 1.87824 A15 1.91349 -0.00000 -0.00000 0.00000 0.00000 1.91349 A16 1.91599 -0.00001 0.00000 -0.00003 -0.00003 1.91596 A17 1.91596 0.00001 -0.00000 0.00004 0.00004 1.91600 A18 1.92213 0.00000 -0.00000 0.00000 0.00000 1.92213 A19 1.92214 -0.00000 -0.00000 -0.00001 -0.00001 1.92213 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30667 -0.00001 0.00001 0.00018 0.00018 2.30685 A22 1.87827 -0.00024 -0.00004 0.00002 -0.00002 1.87825 A23 3.10462 -0.00022 -0.00004 -0.00023 -0.00026 3.10435 A24 3.10508 -0.00022 -0.00004 -0.00022 -0.00026 3.10483 A25 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14158 0.00000 -0.00000 0.00002 0.00002 3.14160 D1 -0.00010 0.00000 -0.00000 0.00021 0.00021 0.00011 D2 2.11356 0.00000 -0.00000 0.00020 0.00020 2.11376 D3 -2.11376 0.00000 -0.00000 0.00020 0.00020 -2.11356 D4 -3.14149 -0.00000 0.00000 -0.00023 -0.00023 3.14147 D5 -1.02782 -0.00000 0.00000 -0.00024 -0.00024 -1.02806 D6 1.02805 -0.00000 0.00000 -0.00025 -0.00025 1.02780 D7 -3.14147 -0.00001 0.00000 -0.00025 -0.00024 3.14147 D8 -0.00011 0.00000 -0.00000 0.00024 0.00024 0.00013 D9 3.14148 0.00000 -0.00000 0.00023 0.00023 -3.14147 D10 0.00009 -0.00000 0.00000 -0.00019 -0.00019 -0.00010 D11 0.00010 -0.00000 0.00000 -0.00022 -0.00022 -0.00012 D12 2.11376 -0.00000 0.00000 -0.00020 -0.00020 2.11355 D13 -2.11356 -0.00000 0.00000 -0.00021 -0.00021 -2.11377 D14 3.14148 0.00000 -0.00000 0.00024 0.00024 -3.14147 D15 -1.02806 0.00000 -0.00000 0.00026 0.00026 -1.02780 D16 1.02781 0.00000 -0.00000 0.00025 0.00025 1.02806 D17 3.14148 0.00001 -0.00000 0.00025 0.00025 -3.14145 D18 0.00013 -0.00000 0.00000 -0.00025 -0.00025 -0.00012 D19 -3.14148 -0.00000 0.00000 -0.00024 -0.00024 3.14147 D20 -0.00010 0.00000 -0.00000 0.00020 0.00020 0.00010 D21 -0.00012 0.00000 -0.00000 0.00021 0.00021 0.00009 D22 0.00009 -0.00000 0.00000 -0.00023 -0.00022 -0.00013 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.783871D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.47 -DE/DX = -0.002 ! ! R2 R(1,10) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,14) 1.207 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3529 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.207 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3529 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.3078 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.9721 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.3088 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0865 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9721 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.7946 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8895 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3159 -DE/DX = 0.0005 ! ! A4 A(3,2,7) 125.7947 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8898 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3156 -DE/DX = 0.0005 ! ! A7 A(2,3,4) 109.6348 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7761 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7782 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1304 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.13 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3614 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.1831 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.6164 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6348 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7782 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7762 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.13 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1304 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3614 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.1623 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.6171 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.8814 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.9083 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9994 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0059 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0982 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1093 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0061 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8897 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9027 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0072 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0061 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0063 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0053 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0059 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1093 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0983 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0067 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9033 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8891 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0065 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0074 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0064 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0056 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0066 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00889859 RMS(Int)= 0.00368975 Iteration 2 RMS(Cart)= 0.00002224 RMS(Int)= 0.00368974 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00368974 Iteration 1 RMS(Cart)= 0.00244717 RMS(Int)= 0.00101641 Iteration 2 RMS(Cart)= 0.00067391 RMS(Int)= 0.00111326 Iteration 3 RMS(Cart)= 0.00018568 RMS(Int)= 0.00116989 Iteration 4 RMS(Cart)= 0.00005117 RMS(Int)= 0.00118734 Iteration 5 RMS(Cart)= 0.00001410 RMS(Int)= 0.00119228 Iteration 6 RMS(Cart)= 0.00000389 RMS(Int)= 0.00119365 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00119403 Iteration 8 RMS(Cart)= 0.00000030 RMS(Int)= 0.00119413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085561 -0.000123 -0.898693 2 6 0 0.085725 0.000130 4.598639 3 6 0 0.092565 -0.000003 6.100696 4 1 0 -0.929132 -0.000030 6.470461 5 1 0 0.624892 -0.879569 6.467585 6 1 0 0.624895 0.879509 6.467702 7 8 0 -0.894889 0.000084 3.888893 8 8 0 1.337327 0.000013 4.079852 9 1 0 1.260331 -0.000009 3.105140 10 6 0 -0.093038 0.000005 -2.400749 11 1 0 0.928501 0.000052 -2.770947 12 1 0 -0.625506 -0.879519 -2.767527 13 1 0 -0.625539 0.879560 -2.767415 14 8 0 0.895351 -0.000064 -0.189367 15 8 0 -1.336948 -0.000030 -0.379379 16 1 0 -1.259555 -0.000008 0.595305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.500000 0.000000 3 C 7.001656 1.502073 0.000000 4 H 7.417280 2.129238 1.086549 0.000000 5 H 7.452531 2.134838 1.091612 1.785662 0.000000 6 H 7.452669 2.134809 1.091609 1.785664 1.759078 7 O 4.855512 1.210513 2.422217 2.581795 3.119804 8 O 5.177888 1.354861 2.373445 3.294214 2.642441 9 H 4.223992 1.900063 3.215126 4.014864 3.533192 10 C 1.502075 7.001670 8.503471 8.910523 8.940717 11 H 2.129239 7.417619 8.910940 9.426263 9.285278 12 H 2.134811 7.452518 8.940613 9.284725 9.319377 13 H 2.134839 7.452385 8.940509 9.284622 9.483846 14 O 1.210509 4.855974 6.341085 6.905218 6.720244 15 O 1.354864 5.177322 6.635879 6.861970 7.176581 16 H 1.900077 4.223323 5.669000 5.884440 6.229642 6 7 8 9 10 6 H 0.000000 7 O 3.119838 0.000000 8 O 2.642517 2.240369 0.000000 9 H 3.533292 2.293304 0.977749 0.000000 10 C 8.940827 6.340549 6.636576 5.669782 0.000000 11 H 9.285379 6.904942 6.862987 5.885449 1.086549 12 H 9.484047 6.719687 7.177248 6.230420 1.091609 13 H 9.319387 6.719558 7.177152 6.230333 1.091612 14 O 6.720369 4.453893 4.292036 3.314662 2.422215 15 O 7.176694 4.291103 5.199662 4.346002 2.373446 16 H 6.229747 3.313715 4.345787 3.556557 3.215137 11 12 13 14 15 11 H 0.000000 12 H 1.785664 0.000000 13 H 1.785662 1.759078 0.000000 14 O 2.581794 3.119833 3.119804 0.000000 15 O 3.294216 2.642518 2.642441 2.240370 0.000000 16 H 4.014878 3.533299 3.533200 2.293323 0.977752 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6606155 0.4832182 0.4476724 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 339.1758017735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.75D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001335 -0.000075 -0.000001 Rot= 1.000000 0.000011 0.000191 0.000014 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344777358 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002120749 0.000035212 0.010333927 2 6 -0.002121800 -0.000036537 -0.010335794 3 6 0.000147574 0.000010763 -0.000712946 4 1 -0.000019045 0.000001107 -0.000096818 5 1 -0.000006175 -0.000014165 -0.000074514 6 1 -0.000005983 0.000015623 -0.000067099 7 8 0.002569298 0.000012747 0.004844426 8 8 0.000058973 0.000009534 -0.002074736 9 1 -0.000678682 0.000000857 0.005739892 10 6 -0.000147604 -0.000010357 0.000712949 11 1 0.000019112 -0.000001069 0.000096810 12 1 0.000006021 -0.000015568 0.000067207 13 1 0.000006211 0.000014162 0.000074370 14 8 -0.002568093 -0.000012357 -0.004841734 15 8 -0.000057046 -0.000009215 0.002075639 16 1 0.000676488 -0.000000737 -0.005741580 ------------------------------------------------------------------- Cartesian Forces: Max 0.010335794 RMS 0.002735871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006842478 RMS 0.001369702 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00642 0.00743 0.00744 0.01676 0.01774 Eigenvalues --- 0.02724 0.03040 0.03376 0.03577 0.03962 Eigenvalues --- 0.06657 0.06966 0.07411 0.07450 0.07554 Eigenvalues --- 0.07564 0.11560 0.11836 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22439 Eigenvalues --- 0.23731 0.26687 0.30446 0.33040 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42010 0.45079 0.52962 0.62138 0.86468 Eigenvalues --- 0.897341000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.81312201D-04 EMin= 6.41719468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920305 RMS(Int)= 0.00002386 Iteration 2 RMS(Cart)= 0.00003277 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00684 0.00000 0.00000 -0.00000 10.39349 R2 2.83851 -0.00095 0.00000 0.00004 0.00004 2.83855 R3 2.28753 -0.00366 0.00000 -0.00674 -0.00673 2.28080 R4 2.56032 -0.00127 0.00000 -0.00356 -0.00355 2.55677 R5 2.83851 -0.00095 0.00000 0.00004 0.00004 2.83855 R6 2.28754 -0.00367 0.00000 -0.00674 -0.00674 2.28080 R7 2.56032 -0.00127 0.00000 -0.00355 -0.00355 2.55677 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R10 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R11 6.26201 0.00203 0.00000 0.04688 0.04689 6.30891 R12 1.84768 -0.00364 0.00000 -0.01087 -0.01086 1.83682 R13 6.26380 0.00203 0.00000 0.04698 0.04700 6.31080 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R16 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R17 1.84768 -0.00364 0.00000 -0.01087 -0.01086 1.83682 A1 2.20186 -0.00042 0.00000 -0.00623 -0.00622 2.19563 A2 1.95918 -0.00070 0.00000 -0.00652 -0.00652 1.95266 A3 2.12215 0.00112 0.00000 0.01275 0.01274 2.13489 A4 2.20186 -0.00042 0.00000 -0.00623 -0.00622 2.19563 A5 1.95918 -0.00070 0.00000 -0.00652 -0.00651 1.95267 A6 2.12214 0.00112 0.00000 0.01275 0.01274 2.13488 A7 1.91349 -0.00012 0.00000 -0.00002 -0.00002 1.91347 A8 1.91600 -0.00007 0.00000 0.00001 0.00001 1.91601 A9 1.91596 -0.00006 0.00000 0.00002 0.00002 1.91598 A10 1.92213 0.00008 0.00000 -0.00001 -0.00001 1.92212 A11 1.92214 0.00008 0.00000 -0.00001 -0.00001 1.92213 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30757 -0.00033 0.00000 0.00106 0.00106 2.30864 A14 1.88491 -0.00136 0.00000 -0.00702 -0.00701 1.87790 A15 1.91349 -0.00012 0.00000 -0.00002 -0.00002 1.91347 A16 1.91596 -0.00006 0.00000 0.00002 0.00002 1.91598 A17 1.91600 -0.00007 0.00000 0.00001 0.00001 1.91601 A18 1.92213 0.00008 0.00000 -0.00001 -0.00001 1.92213 A19 1.92213 0.00008 0.00000 -0.00001 -0.00001 1.92212 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30721 -0.00033 0.00000 0.00104 0.00104 2.30825 A22 1.88492 -0.00136 0.00000 -0.00702 -0.00701 1.87791 A23 3.11009 0.00057 0.00000 -0.00680 -0.00680 3.10329 A24 3.11056 0.00057 0.00000 -0.00678 -0.00677 3.10379 A25 3.14159 -0.00000 0.00000 0.00002 0.00002 3.14161 A26 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D1 0.00011 -0.00000 0.00000 -0.00002 -0.00002 0.00009 D2 2.11376 -0.00002 0.00000 -0.00004 -0.00004 2.11373 D3 -2.11356 0.00001 0.00000 -0.00001 -0.00001 -2.11357 D4 3.14147 0.00000 0.00000 0.00002 0.00002 3.14149 D5 -1.02806 -0.00001 0.00000 0.00001 0.00001 -1.02805 D6 1.02780 0.00002 0.00000 0.00004 0.00004 1.02784 D7 3.14147 0.00001 0.00000 0.00002 0.00002 3.14150 D8 0.00013 -0.00000 0.00000 -0.00003 -0.00003 0.00011 D9 -3.14147 -0.00000 0.00000 -0.00002 -0.00002 -3.14150 D10 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 D11 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00009 D12 2.11355 -0.00001 0.00000 0.00001 0.00001 2.11356 D13 -2.11377 0.00002 0.00000 0.00004 0.00004 -2.11373 D14 -3.14147 -0.00000 0.00000 -0.00002 -0.00002 -3.14149 D15 -1.02780 -0.00002 0.00000 -0.00004 -0.00004 -1.02784 D16 1.02806 0.00001 0.00000 -0.00001 -0.00001 1.02805 D17 -3.14145 -0.00001 0.00000 -0.00002 -0.00002 -3.14147 D18 -0.00012 0.00000 0.00000 0.00003 0.00003 -0.00009 D19 3.14147 0.00001 0.00000 0.00002 0.00002 3.14149 D20 0.00010 -0.00000 0.00000 -0.00002 -0.00002 0.00009 D21 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D22 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00010 Item Value Threshold Converged? Maximum Force 0.003325 0.000450 NO RMS Force 0.000946 0.000300 NO Maximum Displacement 0.034389 0.001800 NO RMS Displacement 0.009212 0.001200 NO Predicted change in Energy=-1.916494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090315 -0.000097 -0.898542 2 6 0 0.090494 0.000111 4.598484 3 6 0 0.092599 -0.000012 6.100577 4 1 0 -0.930267 -0.000042 6.467094 5 1 0 0.623755 -0.879577 6.469158 6 1 0 0.623750 0.879507 6.469272 7 8 0 -0.889401 0.000077 3.893836 8 8 0 1.345311 0.000026 4.092523 9 1 0 1.271344 0.000018 3.123338 10 6 0 -0.093096 -0.000004 -2.400635 11 1 0 0.929605 0.000025 -2.767613 12 1 0 -0.624407 -0.879533 -2.769075 13 1 0 -0.624424 0.879551 -2.768995 14 8 0 0.889896 -0.000051 -0.194337 15 8 0 -1.344906 -0.000011 -0.392022 16 1 0 -1.270520 0.000012 0.577132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.499999 0.000000 3 C 7.001509 1.502094 0.000000 4 H 7.413374 2.129239 1.086550 0.000000 5 H 7.454287 2.134863 1.091611 1.785657 0.000000 6 H 7.454413 2.134841 1.091609 1.785659 1.759085 7 O 4.858542 1.206948 2.415373 2.573583 3.113794 8 O 5.193434 1.352982 2.366762 3.288896 2.634907 9 H 4.246132 1.889567 3.202091 4.003473 3.519598 10 C 1.502095 7.001527 8.503240 8.907159 8.942078 11 H 2.129240 7.413737 8.907602 9.420135 9.283598 12 H 2.134843 7.454246 8.941944 9.282988 9.322170 13 H 2.134865 7.454145 8.941871 9.282918 9.486620 14 O 1.206947 4.859030 6.345204 6.905625 6.726556 15 O 1.352983 5.192835 6.649832 6.871638 7.192014 16 H 1.889577 4.245425 5.689159 5.899782 6.251234 6 7 8 9 10 6 H 0.000000 7 O 3.113823 0.000000 8 O 2.634970 2.243527 0.000000 9 H 3.519681 2.294011 0.972004 0.000000 10 C 8.942184 6.344641 6.650573 5.689989 0.000000 11 H 9.283699 6.905338 6.872720 5.900855 1.086550 12 H 9.486789 6.725944 7.192700 6.252040 1.091609 13 H 9.322205 6.725846 7.192625 6.251968 1.091611 14 O 6.726673 4.458593 4.310983 3.339531 2.415373 15 O 7.192115 4.309996 5.229572 4.382069 2.366760 16 H 6.251326 3.338529 4.381843 3.597810 3.202097 11 12 13 14 15 11 H 0.000000 12 H 1.785659 0.000000 13 H 1.785657 1.759084 0.000000 14 O 2.573583 3.113821 3.113797 0.000000 15 O 3.288895 2.634968 2.634905 2.243529 0.000000 16 H 4.003483 3.519682 3.519602 2.294028 0.972005 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6451569 0.4819717 0.4465059 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 339.3210034043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.78D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001994 0.000012 -0.000001 Rot= 1.000000 -0.000001 -0.000287 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344969510 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000088207 0.000028253 0.002725387 2 6 -0.000088507 -0.000029583 -0.002725479 3 6 -0.000000934 0.000008811 -0.000001312 4 1 -0.000000137 0.000000888 -0.000000064 5 1 -0.000000126 0.000000580 -0.000002914 6 1 0.000000029 0.000000588 0.000003077 7 8 0.000004381 0.000010280 0.000021329 8 8 -0.000003395 0.000007946 0.000003457 9 1 0.000005412 0.000000426 0.000019406 10 6 0.000001009 -0.000008399 0.000001256 11 1 0.000000143 -0.000000849 0.000000024 12 1 -0.000000023 -0.000000556 -0.000002936 13 1 0.000000131 -0.000000559 0.000002782 14 8 -0.000004350 -0.000009820 -0.000021856 15 8 0.000003537 -0.000007565 -0.000003446 16 1 -0.000005379 -0.000000440 -0.000018711 ------------------------------------------------------------------- Cartesian Forces: Max 0.002725479 RMS 0.000556694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001971929 RMS 0.000287281 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 61 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.92D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.0454D-01 2.2124D-01 Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00743 0.00744 0.01689 0.01778 Eigenvalues --- 0.02729 0.03051 0.03378 0.03578 0.03963 Eigenvalues --- 0.06682 0.06994 0.07411 0.07450 0.07554 Eigenvalues --- 0.07565 0.11567 0.11837 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22439 Eigenvalues --- 0.23743 0.26696 0.30448 0.33042 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42003 0.45083 0.53007 0.62133 0.86523 Eigenvalues --- 0.897371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.44676642D-08 EMin= 6.44196773D-03 Quartic linear search produced a step of 0.00567. Iteration 1 RMS(Cart)= 0.00019905 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.39349 -0.00197 -0.00000 0.00000 0.00000 10.39349 R2 2.83855 -0.00000 0.00000 0.00001 0.00001 2.83856 R3 2.28080 -0.00023 -0.00004 0.00001 -0.00003 2.28077 R4 2.55677 -0.00013 -0.00002 -0.00000 -0.00002 2.55674 R5 2.83855 -0.00000 0.00000 0.00001 0.00001 2.83856 R6 2.28080 -0.00023 -0.00004 0.00001 -0.00003 2.28077 R7 2.55677 -0.00013 -0.00002 -0.00000 -0.00002 2.55674 R8 2.05328 -0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R11 6.30891 -0.00035 0.00027 0.00012 0.00039 6.30929 R12 1.83682 -0.00037 -0.00006 0.00002 -0.00005 1.83678 R13 6.31080 -0.00035 0.00027 0.00013 0.00040 6.31120 R14 2.05328 -0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R17 1.83682 -0.00037 -0.00006 0.00002 -0.00004 1.83678 A1 2.19563 -0.00023 -0.00004 -0.00002 -0.00006 2.19558 A2 1.95266 -0.00022 -0.00004 -0.00000 -0.00004 1.95262 A3 2.13489 0.00045 0.00007 0.00002 0.00010 2.13498 A4 2.19563 -0.00023 -0.00004 -0.00002 -0.00006 2.19558 A5 1.95267 -0.00022 -0.00004 -0.00001 -0.00004 1.95263 A6 2.13488 0.00045 0.00007 0.00003 0.00010 2.13498 A7 1.91347 -0.00000 -0.00000 0.00000 0.00000 1.91347 A8 1.91601 -0.00000 0.00000 -0.00002 -0.00002 1.91598 A9 1.91598 0.00000 0.00000 0.00004 0.00004 1.91602 A10 1.92212 0.00000 -0.00000 0.00000 0.00000 1.92212 A11 1.92213 -0.00000 -0.00000 -0.00001 -0.00001 1.92212 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.30864 -0.00001 0.00001 0.00017 0.00018 2.30882 A14 1.87790 -0.00023 -0.00004 0.00002 -0.00002 1.87788 A15 1.91347 0.00000 -0.00000 0.00000 0.00000 1.91347 A16 1.91598 0.00000 0.00000 0.00004 0.00004 1.91602 A17 1.91601 -0.00000 0.00000 -0.00002 -0.00002 1.91599 A18 1.92213 -0.00000 -0.00000 -0.00001 -0.00001 1.92212 A19 1.92212 0.00000 -0.00000 0.00000 0.00000 1.92212 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30825 -0.00001 0.00001 0.00017 0.00018 2.30843 A22 1.87791 -0.00023 -0.00004 0.00002 -0.00002 1.87789 A23 3.10329 -0.00021 -0.00004 -0.00022 -0.00026 3.10304 A24 3.10379 -0.00021 -0.00004 -0.00021 -0.00025 3.10354 A25 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14158 A26 3.14159 -0.00000 -0.00000 0.00001 0.00001 3.14160 D1 0.00009 -0.00000 -0.00000 -0.00018 -0.00018 -0.00010 D2 2.11373 -0.00000 -0.00000 -0.00017 -0.00017 2.11355 D3 -2.11357 -0.00000 -0.00000 -0.00017 -0.00017 -2.11374 D4 3.14149 0.00000 0.00000 0.00020 0.00020 -3.14149 D5 -1.02805 0.00000 0.00000 0.00022 0.00022 -1.02784 D6 1.02784 0.00000 0.00000 0.00021 0.00021 1.02805 D7 3.14150 0.00000 0.00000 0.00021 0.00021 -3.14148 D8 0.00011 -0.00000 -0.00000 -0.00021 -0.00021 -0.00010 D9 -3.14150 -0.00000 -0.00000 -0.00020 -0.00020 3.14149 D10 -0.00008 0.00000 0.00000 0.00017 0.00017 0.00009 D11 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D12 2.11356 0.00000 0.00000 0.00018 0.00018 2.11374 D13 -2.11373 0.00000 0.00000 0.00018 0.00018 -2.11355 D14 -3.14149 -0.00000 -0.00000 -0.00021 -0.00021 3.14148 D15 -1.02784 -0.00000 -0.00000 -0.00022 -0.00022 -1.02806 D16 1.02805 -0.00000 -0.00000 -0.00023 -0.00023 1.02783 D17 -3.14147 -0.00000 -0.00000 -0.00023 -0.00023 3.14149 D18 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D19 3.14149 0.00000 0.00000 0.00021 0.00021 -3.14149 D20 0.00009 -0.00000 -0.00000 -0.00018 -0.00018 -0.00010 D21 0.00008 -0.00000 -0.00000 -0.00021 -0.00021 -0.00013 D22 -0.00010 0.00000 0.00000 0.00017 0.00017 0.00008 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000577 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.552341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.5 -DE/DX = -0.002 ! ! R2 R(1,10) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2069 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.353 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2069 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.353 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0865 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.3385 -DE/DX = -0.0004 ! ! R12 R(8,9) 0.972 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.3395 -DE/DX = -0.0004 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.972 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.8004 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8795 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3201 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8004 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8797 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3198 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6335 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7792 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7776 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1294 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1298 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3615 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.2752 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.5958 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6335 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7776 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7792 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1297 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1294 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3615 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.253 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.5965 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.8055 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.834 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0008 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9997 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0049 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1075 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0984 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0058 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9031 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.891 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0056 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0061 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0056 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0047 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0054 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0979 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1081 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0058 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8909 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9031 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.007 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0053 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0058 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0049 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0046 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00891322 RMS(Int)= 0.00368820 Iteration 2 RMS(Cart)= 0.00002247 RMS(Int)= 0.00368819 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00368819 Iteration 1 RMS(Cart)= 0.00244909 RMS(Int)= 0.00101514 Iteration 2 RMS(Cart)= 0.00067387 RMS(Int)= 0.00111182 Iteration 3 RMS(Cart)= 0.00018551 RMS(Int)= 0.00116831 Iteration 4 RMS(Cart)= 0.00005108 RMS(Int)= 0.00118570 Iteration 5 RMS(Cart)= 0.00001406 RMS(Int)= 0.00119062 Iteration 6 RMS(Cart)= 0.00000387 RMS(Int)= 0.00119198 Iteration 7 RMS(Cart)= 0.00000107 RMS(Int)= 0.00119235 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00119246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087690 0.000107 -0.913636 2 6 0 0.087868 -0.000110 4.613576 3 6 0 0.093656 0.000008 6.115667 4 1 0 -0.928308 0.000054 6.484693 5 1 0 0.625693 -0.879520 6.483061 6 1 0 0.625729 0.879560 6.482958 7 8 0 -0.892100 -0.000052 3.903106 8 8 0 1.340023 -0.000030 4.095852 9 1 0 1.263539 -0.000016 3.121181 10 6 0 -0.094153 -0.000000 -2.415725 11 1 0 0.927644 -0.000019 -2.785211 12 1 0 -0.626371 -0.879563 -2.782782 13 1 0 -0.626378 0.879517 -2.782875 14 8 0 0.892595 0.000068 -0.203609 15 8 0 -1.339617 0.000007 -0.395351 16 1 0 -1.262712 -0.000010 0.579291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.530000 0.000000 3 C 7.031641 1.502101 0.000000 4 H 7.445933 2.129247 1.086550 0.000000 5 H 7.482899 2.134851 1.091610 1.785658 0.000000 6 H 7.482780 2.134877 1.091612 1.785656 1.759080 7 O 4.883449 1.210416 2.422218 2.581841 3.119828 8 O 5.208967 1.354965 2.373412 3.294220 2.642448 9 H 4.255063 1.899854 3.214899 4.014649 3.533074 10 C 1.502103 7.031658 8.533458 8.939421 8.971071 11 H 2.129248 7.446293 8.939864 9.453872 9.314804 12 H 2.134878 7.482626 8.970756 9.314021 9.350054 13 H 2.134854 7.482739 8.970843 9.314099 9.514172 14 O 1.210412 4.883939 6.369580 6.931744 6.749553 15 O 1.354969 5.208366 6.666905 6.892328 7.207535 16 H 1.899870 4.254354 5.700104 5.914863 6.260520 6 7 8 9 10 6 H 0.000000 7 O 3.119801 0.000000 8 O 2.642379 2.240430 0.000000 9 H 3.532987 2.293073 0.977668 0.000000 10 C 8.970976 6.369014 6.667646 5.700934 0.000000 11 H 9.314707 6.931454 6.893410 5.915935 1.086550 12 H 9.514000 6.748721 7.208043 6.261161 1.091612 13 H 9.350050 6.748821 7.208136 6.261249 1.091610 14 O 6.749437 4.477750 4.322680 3.345419 2.422215 15 O 7.207450 4.321690 5.229855 4.375205 2.373413 16 H 6.260442 3.344413 4.374978 3.583733 3.214910 11 12 13 14 15 11 H 0.000000 12 H 1.785655 0.000000 13 H 1.785658 1.759080 0.000000 14 O 2.581840 3.119798 3.119827 0.000000 15 O 3.294223 2.642383 2.642445 2.240432 0.000000 16 H 4.014665 3.532998 3.533079 2.293094 0.977672 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6599200 0.4785512 0.4436596 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 338.6399312683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.81D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001348 0.000057 -0.000001 Rot= 1.000000 -0.000009 0.000193 -0.000013 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344628564 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002122153 -0.000030602 0.010226927 2 6 -0.002123251 0.000032257 -0.010228858 3 6 0.000147351 -0.000009478 -0.000712502 4 1 -0.000018920 -0.000000975 -0.000096671 5 1 -0.000005962 -0.000015518 -0.000067534 6 1 -0.000006098 0.000014265 -0.000074089 7 8 0.002570338 -0.000011376 0.004848941 8 8 0.000064467 -0.000008616 -0.002076495 9 1 -0.000682981 -0.000000502 0.005736357 10 6 -0.000147413 0.000009001 0.000712537 11 1 0.000018986 0.000000924 0.000096689 12 1 0.000006131 -0.000014272 0.000073891 13 1 0.000006000 0.000015460 0.000067689 14 8 -0.002569059 0.000010710 -0.004846058 15 8 -0.000062474 0.000008119 0.002077374 16 1 0.000680733 0.000000601 -0.005738200 ------------------------------------------------------------------- Cartesian Forces: Max 0.010228858 RMS 0.002719277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006761711 RMS 0.001361354 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00639 0.00743 0.00744 0.01676 0.01772 Eigenvalues --- 0.02727 0.03040 0.03370 0.03577 0.03962 Eigenvalues --- 0.06673 0.06978 0.07411 0.07450 0.07554 Eigenvalues --- 0.07565 0.11565 0.11837 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22440 Eigenvalues --- 0.23736 0.26690 0.30447 0.33040 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42016 0.45079 0.52978 0.62145 0.86473 Eigenvalues --- 0.897391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.80605795D-04 EMin= 6.38607847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920148 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00003267 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000112 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.45018 -0.00676 0.00000 0.00000 -0.00000 10.45018 R2 2.83856 -0.00095 0.00000 0.00004 0.00004 2.83860 R3 2.28735 -0.00366 0.00000 -0.00673 -0.00673 2.28062 R4 2.56052 -0.00126 0.00000 -0.00355 -0.00354 2.55698 R5 2.83856 -0.00095 0.00000 0.00004 0.00004 2.83860 R6 2.28735 -0.00366 0.00000 -0.00674 -0.00673 2.28062 R7 2.56051 -0.00126 0.00000 -0.00354 -0.00354 2.55697 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06285 R10 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R11 6.32002 0.00204 0.00000 0.04684 0.04686 6.36688 R12 1.84753 -0.00362 0.00000 -0.01085 -0.01084 1.83669 R13 6.32193 0.00204 0.00000 0.04695 0.04696 6.36889 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R16 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06285 R17 1.84753 -0.00362 0.00000 -0.01085 -0.01084 1.83669 A1 2.20195 -0.00041 0.00000 -0.00623 -0.00622 2.19573 A2 1.95900 -0.00069 0.00000 -0.00651 -0.00650 1.95250 A3 2.12223 0.00110 0.00000 0.01274 0.01273 2.13496 A4 2.20195 -0.00041 0.00000 -0.00623 -0.00622 2.19573 A5 1.95900 -0.00069 0.00000 -0.00651 -0.00650 1.95250 A6 2.12223 0.00110 0.00000 0.01274 0.01272 2.13495 A7 1.91347 -0.00012 0.00000 -0.00002 -0.00002 1.91345 A8 1.91598 -0.00006 0.00000 0.00005 0.00005 1.91604 A9 1.91602 -0.00007 0.00000 -0.00002 -0.00002 1.91599 A10 1.92212 0.00008 0.00000 -0.00001 -0.00001 1.92211 A11 1.92212 0.00008 0.00000 0.00000 0.00000 1.92212 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.30914 -0.00034 0.00000 0.00104 0.00104 2.31018 A14 1.88455 -0.00135 0.00000 -0.00700 -0.00700 1.87755 A15 1.91347 -0.00012 0.00000 -0.00002 -0.00002 1.91345 A16 1.91602 -0.00007 0.00000 -0.00002 -0.00002 1.91600 A17 1.91599 -0.00006 0.00000 0.00005 0.00005 1.91604 A18 1.92212 0.00008 0.00000 0.00000 0.00000 1.92212 A19 1.92212 0.00008 0.00000 -0.00001 -0.00001 1.92211 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.30876 -0.00034 0.00000 0.00101 0.00101 2.30977 A22 1.88456 -0.00135 0.00000 -0.00701 -0.00700 1.87756 A23 3.10879 0.00059 0.00000 -0.00677 -0.00677 3.10203 A24 3.10929 0.00059 0.00000 -0.00674 -0.00674 3.10255 A25 3.14158 0.00000 0.00000 0.00003 0.00003 3.14161 A26 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 -0.00010 0.00000 0.00000 0.00022 0.00021 0.00012 D2 2.11355 -0.00001 0.00000 0.00019 0.00019 2.11374 D3 -2.11374 0.00002 0.00000 0.00022 0.00022 -2.11352 D4 -3.14149 -0.00000 0.00000 -0.00023 -0.00023 3.14146 D5 -1.02784 -0.00002 0.00000 -0.00026 -0.00026 -1.02810 D6 1.02805 0.00001 0.00000 -0.00023 -0.00023 1.02782 D7 -3.14148 -0.00000 0.00000 -0.00024 -0.00024 3.14147 D8 -0.00010 0.00000 0.00000 0.00024 0.00024 0.00014 D9 3.14149 0.00000 0.00000 0.00022 0.00023 -3.14147 D10 0.00009 -0.00000 0.00000 -0.00020 -0.00020 -0.00011 D11 0.00010 -0.00000 0.00000 -0.00023 -0.00022 -0.00013 D12 2.11374 -0.00002 0.00000 -0.00023 -0.00022 2.11352 D13 -2.11355 0.00001 0.00000 -0.00020 -0.00020 -2.11375 D14 3.14148 0.00000 0.00000 0.00024 0.00024 -3.14146 D15 -1.02806 -0.00001 0.00000 0.00024 0.00024 -1.02782 D16 1.02783 0.00002 0.00000 0.00027 0.00027 1.02810 D17 3.14149 0.00000 0.00000 0.00026 0.00026 -3.14144 D18 0.00012 -0.00000 0.00000 -0.00025 -0.00025 -0.00013 D19 -3.14149 -0.00000 0.00000 -0.00023 -0.00024 3.14146 D20 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00012 D21 -0.00013 0.00000 0.00000 0.00024 0.00024 0.00011 D22 0.00008 -0.00000 0.00000 -0.00020 -0.00020 -0.00013 Item Value Threshold Converged? Maximum Force 0.003321 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.034364 0.001800 NO RMS Displacement 0.009211 0.001200 NO Predicted change in Energy=-1.912945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092447 -0.000127 -0.913482 2 6 0 0.092642 0.000143 4.613419 3 6 0 0.093675 -0.000015 6.115539 4 1 0 -0.929460 -0.000055 6.481306 5 1 0 0.624555 -0.879587 6.484507 6 1 0 0.624545 0.879500 6.484648 7 8 0 -0.886604 0.000093 3.908031 8 8 0 1.348005 0.000033 4.108520 9 1 0 1.274556 0.000023 3.139365 10 6 0 -0.094198 -0.000004 -2.415603 11 1 0 0.928763 0.000032 -2.781858 12 1 0 -0.625239 -0.879530 -2.784439 13 1 0 -0.625258 0.879556 -2.784338 14 8 0 0.887134 -0.000065 -0.208563 15 8 0 -1.347573 -0.000013 -0.407990 16 1 0 -1.273678 0.000015 0.561132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.529999 0.000000 3 C 7.031485 1.502120 0.000000 4 H 7.442008 2.129247 1.086550 0.000000 5 H 7.484503 2.134906 1.091612 1.785651 0.000000 6 H 7.484661 2.134874 1.091609 1.785654 1.759086 7 O 4.886479 1.206853 2.415375 2.573631 3.113786 8 O 5.224501 1.353093 2.366742 3.288915 2.634848 9 H 4.277180 1.889380 3.201888 4.003280 3.519401 10 C 1.502122 7.031505 8.533210 8.936031 8.972303 11 H 2.129249 7.442394 8.936501 9.447709 9.312990 12 H 2.134876 7.484483 8.972179 9.312360 9.352825 13 H 2.134908 7.484354 8.972086 9.312272 9.516727 14 O 1.206852 4.886996 6.373684 6.932126 6.755715 15 O 1.353093 5.223865 6.680840 6.901972 7.222842 16 H 1.889390 4.276431 5.720235 5.930172 6.281986 6 7 8 9 10 6 H 0.000000 7 O 3.113821 0.000000 8 O 2.634927 2.243585 0.000000 9 H 3.519504 2.293787 0.971934 0.000000 10 C 8.972435 6.373089 6.681626 5.721115 0.000000 11 H 9.313117 6.931824 6.903120 5.931311 1.086551 12 H 9.516938 6.755087 7.223587 6.282857 1.091609 13 H 9.352866 6.754966 7.223491 6.282764 1.091612 14 O 6.755861 4.482466 4.341614 3.370270 2.415375 15 O 7.222967 4.340568 5.259753 4.411268 2.366740 16 H 6.282100 3.369208 4.411030 3.625022 3.201894 11 12 13 14 15 11 H 0.000000 12 H 1.785654 0.000000 13 H 1.785651 1.759086 0.000000 14 O 2.573632 3.113819 3.113789 0.000000 15 O 3.288914 2.634924 2.634846 2.243588 0.000000 16 H 4.003290 3.519506 3.519405 2.293805 0.971935 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6444792 0.4773216 0.4425080 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 338.7877565891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.83D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001989 -0.000064 -0.000001 Rot= 1.000000 0.000011 -0.000286 0.000014 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344820379 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087280 0.000037376 0.002624204 2 6 -0.000087594 -0.000039139 -0.002624339 3 6 -0.000000880 0.000011635 -0.000001410 4 1 -0.000000135 0.000001198 -0.000000065 5 1 -0.000000134 0.000000799 -0.000003985 6 1 0.000000050 0.000000806 0.000004201 7 8 0.000004915 0.000013589 0.000022259 8 8 -0.000002951 0.000010546 0.000002975 9 1 0.000005219 0.000000490 0.000020468 10 6 0.000000966 -0.000011105 0.000001355 11 1 0.000000141 -0.000001147 0.000000022 12 1 -0.000000044 -0.000000764 -0.000004012 13 1 0.000000139 -0.000000769 0.000003807 14 8 -0.000004898 -0.000012964 -0.000022782 15 8 0.000003099 -0.000010011 -0.000002977 16 1 -0.000005173 -0.000000541 -0.000019720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624339 RMS 0.000536087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001898990 RMS 0.000276624 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 62 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.92D-04 DEPred=-1.91D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 5.0454D-01 2.2106D-01 Trust test= 1.00D+00 RLast= 7.37D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00641 0.00743 0.00744 0.01689 0.01776 Eigenvalues --- 0.02732 0.03051 0.03372 0.03578 0.03963 Eigenvalues --- 0.06697 0.07006 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11571 0.11838 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22439 Eigenvalues --- 0.23748 0.26699 0.30449 0.33042 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42009 0.45083 0.53022 0.62140 0.86527 Eigenvalues --- 0.897421000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68348776D-08 EMin= 6.41100459D-03 Quartic linear search produced a step of 0.00577. Iteration 1 RMS(Cart)= 0.00021908 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.45018 -0.00190 -0.00000 0.00000 0.00000 10.45019 R2 2.83860 -0.00000 0.00000 0.00001 0.00001 2.83861 R3 2.28062 -0.00022 -0.00004 0.00000 -0.00003 2.28058 R4 2.55698 -0.00013 -0.00002 -0.00000 -0.00002 2.55695 R5 2.83860 -0.00000 0.00000 0.00001 0.00001 2.83861 R6 2.28062 -0.00022 -0.00004 0.00000 -0.00003 2.28059 R7 2.55697 -0.00013 -0.00002 -0.00000 -0.00002 2.55695 R8 2.05328 -0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R10 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R11 6.36688 -0.00034 0.00027 0.00013 0.00040 6.36728 R12 1.83669 -0.00036 -0.00006 0.00001 -0.00005 1.83664 R13 6.36889 -0.00034 0.00027 0.00014 0.00041 6.36930 R14 2.05328 -0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 0.00000 -0.00000 -0.00000 2.06284 R17 1.83669 -0.00036 -0.00006 0.00002 -0.00005 1.83664 A1 2.19573 -0.00022 -0.00004 -0.00002 -0.00006 2.19567 A2 1.95250 -0.00022 -0.00004 -0.00001 -0.00004 1.95246 A3 2.13496 0.00043 0.00007 0.00003 0.00010 2.13506 A4 2.19573 -0.00022 -0.00004 -0.00002 -0.00006 2.19567 A5 1.95250 -0.00022 -0.00004 -0.00001 -0.00004 1.95246 A6 2.13495 0.00043 0.00007 0.00003 0.00010 2.13505 A7 1.91345 -0.00000 -0.00000 0.00000 0.00000 1.91345 A8 1.91604 -0.00001 0.00000 -0.00004 -0.00004 1.91600 A9 1.91599 0.00001 -0.00000 0.00005 0.00005 1.91604 A10 1.92211 0.00000 -0.00000 0.00000 0.00000 1.92211 A11 1.92212 -0.00000 0.00000 -0.00001 -0.00001 1.92211 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A13 2.31018 -0.00001 0.00001 0.00017 0.00018 2.31036 A14 1.87755 -0.00023 -0.00004 0.00002 -0.00002 1.87753 A15 1.91345 0.00000 -0.00000 0.00000 0.00000 1.91345 A16 1.91600 0.00001 -0.00000 0.00005 0.00005 1.91604 A17 1.91604 -0.00001 0.00000 -0.00003 -0.00003 1.91600 A18 1.92212 -0.00000 0.00000 -0.00001 -0.00001 1.92211 A19 1.92211 0.00000 -0.00000 0.00000 0.00000 1.92211 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87380 A21 2.30977 -0.00001 0.00001 0.00017 0.00018 2.30995 A22 1.87756 -0.00023 -0.00004 0.00002 -0.00002 1.87754 A23 3.10203 -0.00020 -0.00004 -0.00022 -0.00026 3.10177 A24 3.10255 -0.00020 -0.00004 -0.00021 -0.00025 3.10230 A25 3.14161 -0.00000 0.00000 -0.00003 -0.00003 3.14158 A26 3.14158 -0.00000 -0.00000 0.00001 0.00001 3.14159 D1 0.00012 -0.00001 0.00000 -0.00025 -0.00024 -0.00013 D2 2.11374 -0.00000 0.00000 -0.00023 -0.00023 2.11351 D3 -2.11352 -0.00000 0.00000 -0.00023 -0.00023 -2.11376 D4 3.14146 0.00000 -0.00000 0.00027 0.00027 -3.14145 D5 -1.02810 0.00001 -0.00000 0.00029 0.00028 -1.02781 D6 1.02782 0.00001 -0.00000 0.00028 0.00028 1.02811 D7 3.14147 0.00001 -0.00000 0.00028 0.00028 -3.14144 D8 0.00014 -0.00000 0.00000 -0.00028 -0.00028 -0.00014 D9 -3.14147 -0.00001 0.00000 -0.00026 -0.00026 3.14146 D10 -0.00011 0.00000 -0.00000 0.00023 0.00023 0.00012 D11 -0.00013 0.00001 -0.00000 0.00026 0.00026 0.00013 D12 2.11352 0.00000 -0.00000 0.00024 0.00024 2.11376 D13 -2.11375 0.00000 -0.00000 0.00024 0.00024 -2.11351 D14 -3.14146 -0.00000 0.00000 -0.00028 -0.00028 3.14144 D15 -1.02782 -0.00001 0.00000 -0.00030 -0.00030 -1.02812 D16 1.02810 -0.00001 0.00000 -0.00030 -0.00030 1.02780 D17 -3.14144 -0.00001 0.00000 -0.00030 -0.00030 3.14145 D18 -0.00013 0.00000 -0.00000 0.00029 0.00029 0.00016 D19 3.14146 0.00001 -0.00000 0.00028 0.00027 -3.14145 D20 0.00012 -0.00000 0.00000 -0.00024 -0.00024 -0.00013 D21 0.00011 -0.00000 0.00000 -0.00027 -0.00027 -0.00016 D22 -0.00013 0.00000 -0.00000 0.00024 0.00023 0.00011 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.208370D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.53 -DE/DX = -0.0019 ! ! R2 R(1,10) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2069 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3531 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2069 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3531 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.3692 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9719 -DE/DX = -0.0004 ! ! R13 R(9,14) 3.3703 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9719 -DE/DX = -0.0004 ! ! A1 A(10,1,14) 125.806 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.87 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.324 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8061 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8702 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3237 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6323 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7808 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7784 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1288 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1292 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3616 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.3637 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.5757 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6323 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7784 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7808 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1292 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1288 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3616 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.3401 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.5764 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.7331 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.7633 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.001 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9995 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0066 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1084 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.096 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0074 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9057 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8899 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0072 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0081 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0072 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0062 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0072 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0955 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1089 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0075 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8898 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9058 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0088 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0074 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0075 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0066 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0065 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00892774 RMS(Int)= 0.00368669 Iteration 2 RMS(Cart)= 0.00002271 RMS(Int)= 0.00368667 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00368667 Iteration 1 RMS(Cart)= 0.00245101 RMS(Int)= 0.00101390 Iteration 2 RMS(Cart)= 0.00067385 RMS(Int)= 0.00111042 Iteration 3 RMS(Cart)= 0.00018536 RMS(Int)= 0.00116676 Iteration 4 RMS(Cart)= 0.00005099 RMS(Int)= 0.00118409 Iteration 5 RMS(Cart)= 0.00001403 RMS(Int)= 0.00118899 Iteration 6 RMS(Cart)= 0.00000386 RMS(Int)= 0.00119034 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00119072 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00119082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089800 0.000145 -0.928578 2 6 0 0.089993 -0.000149 4.628514 3 6 0 0.094749 0.000009 6.130634 4 1 0 -0.927475 0.000065 6.498938 5 1 0 0.626518 -0.879513 6.498433 6 1 0 0.626557 0.879569 6.498294 7 8 0 -0.889345 -0.000076 3.917335 8 8 0 1.342686 -0.000037 4.111826 9 1 0 1.266700 -0.000016 3.137193 10 6 0 -0.095273 -0.000002 -2.430698 11 1 0 0.926776 -0.000032 -2.799490 12 1 0 -0.627235 -0.879572 -2.798109 13 1 0 -0.627237 0.879509 -2.798238 14 8 0 0.889875 0.000093 -0.217869 15 8 0 -1.342251 0.000014 -0.411296 16 1 0 -1.265819 -0.000007 0.563305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.560000 0.000000 3 C 7.061624 1.502128 0.000000 4 H 7.474604 2.129256 1.086550 0.000000 5 H 7.513149 2.134886 1.091610 1.785652 0.000000 6 H 7.512988 2.134920 1.091613 1.785650 1.759082 7 O 4.911430 1.210322 2.422218 2.581885 3.119827 8 O 5.240009 1.355066 2.373379 3.294227 2.642398 9 H 4.286092 1.899651 3.214678 4.014441 3.532885 10 C 1.502130 7.061642 8.563441 8.968331 9.001327 11 H 2.129257 7.474988 8.968800 9.481509 9.344250 12 H 2.134920 7.512824 9.000966 9.343393 9.380703 13 H 2.134889 7.512980 9.001086 9.343504 9.544326 14 O 1.210318 4.911949 6.398103 6.958323 6.778774 15 O 1.355070 5.239371 6.697897 6.922672 7.238368 16 H 1.899668 4.285341 5.731169 5.945268 6.291280 6 7 8 9 10 6 H 0.000000 7 O 3.119790 0.000000 8 O 2.642305 2.240489 0.000000 9 H 3.532768 2.292848 0.977591 0.000000 10 C 9.001199 6.397505 6.698682 5.732048 0.000000 11 H 9.344122 6.958019 6.923819 5.946407 1.086550 12 H 9.544092 6.777861 7.238880 6.291933 1.091613 13 H 9.380699 6.778001 7.239005 6.292051 1.091610 14 O 6.778618 4.501726 4.353309 3.376158 2.422215 15 O 7.238250 4.352260 5.259993 4.404362 2.373381 16 H 6.291171 3.375092 4.404123 3.610893 3.214690 11 12 13 14 15 11 H 0.000000 12 H 1.785649 0.000000 13 H 1.785652 1.759082 0.000000 14 O 2.581884 3.119787 3.119825 0.000000 15 O 3.294230 2.642309 2.642394 2.240491 0.000000 16 H 4.014457 3.532780 3.532890 2.292869 0.977594 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6592450 0.4739501 0.4396982 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 338.1102148067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.86D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001359 0.000076 -0.000001 Rot= 1.000000 -0.000012 0.000194 -0.000017 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344485494 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123034 -0.000040774 0.010123177 2 6 -0.002124185 0.000042896 -0.010125251 3 6 0.000147154 -0.000012592 -0.000712029 4 1 -0.000018800 -0.000001290 -0.000096524 5 1 -0.000005884 -0.000015742 -0.000066448 6 1 -0.000006095 0.000014042 -0.000075145 7 8 0.002570883 -0.000015097 0.004852589 8 8 0.000069696 -0.000011396 -0.002077662 9 1 -0.000686833 -0.000000741 0.005732047 10 6 -0.000147217 0.000011977 0.000712071 11 1 0.000018869 0.000001226 0.000096547 12 1 0.000006128 -0.000014057 0.000074900 13 1 0.000005924 0.000015674 0.000066649 14 8 -0.002569547 0.000014272 -0.004849504 15 8 -0.000067594 0.000010800 0.002078565 16 1 0.000684466 0.000000802 -0.005733980 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125251 RMS 0.002703085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006683519 RMS 0.001353213 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00636 0.00743 0.00744 0.01677 0.01770 Eigenvalues --- 0.02730 0.03040 0.03364 0.03577 0.03962 Eigenvalues --- 0.06687 0.06990 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11569 0.11838 0.14868 0.16000 Eigenvalues --- 0.16000 0.16170 0.16288 0.16727 0.22441 Eigenvalues --- 0.23741 0.26694 0.30448 0.33041 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42022 0.45078 0.52993 0.62152 0.86478 Eigenvalues --- 0.897441000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79889806D-04 EMin= 6.35532295D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920357 RMS(Int)= 0.00002375 Iteration 2 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00668 0.00000 0.00000 -0.00000 10.50688 R2 2.83861 -0.00095 0.00000 0.00003 0.00003 2.83865 R3 2.28717 -0.00365 0.00000 -0.00673 -0.00672 2.28044 R4 2.56071 -0.00126 0.00000 -0.00354 -0.00353 2.55718 R5 2.83861 -0.00095 0.00000 0.00003 0.00003 2.83864 R6 2.28718 -0.00366 0.00000 -0.00674 -0.00673 2.28045 R7 2.56070 -0.00126 0.00000 -0.00353 -0.00353 2.55718 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R10 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R11 6.37800 0.00205 0.00000 0.04682 0.04683 6.42483 R12 1.84738 -0.00361 0.00000 -0.01083 -0.01082 1.83656 R13 6.38001 0.00205 0.00000 0.04693 0.04694 6.42695 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R16 2.06284 -0.00001 0.00000 -0.00000 -0.00000 2.06284 R17 1.84739 -0.00361 0.00000 -0.01083 -0.01082 1.83656 A1 2.20205 -0.00040 0.00000 -0.00623 -0.00622 2.19582 A2 1.95883 -0.00068 0.00000 -0.00650 -0.00649 1.95234 A3 2.12231 0.00108 0.00000 0.01273 0.01271 2.13502 A4 2.20205 -0.00040 0.00000 -0.00623 -0.00622 2.19582 A5 1.95883 -0.00068 0.00000 -0.00650 -0.00649 1.95234 A6 2.12231 0.00108 0.00000 0.01272 0.01271 2.13502 A7 1.91345 -0.00012 0.00000 -0.00002 -0.00002 1.91343 A8 1.91600 -0.00006 0.00000 0.00002 0.00002 1.91602 A9 1.91604 -0.00007 0.00000 0.00001 0.00001 1.91605 A10 1.92211 0.00008 0.00000 -0.00001 -0.00001 1.92211 A11 1.92211 0.00008 0.00000 -0.00001 -0.00001 1.92210 A12 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A13 2.31066 -0.00034 0.00000 0.00102 0.00102 2.31168 A14 1.88419 -0.00134 0.00000 -0.00699 -0.00699 1.87721 A15 1.91345 -0.00012 0.00000 -0.00002 -0.00002 1.91343 A16 1.91604 -0.00007 0.00000 0.00001 0.00001 1.91605 A17 1.91600 -0.00006 0.00000 0.00002 0.00002 1.91602 A18 1.92211 0.00008 0.00000 -0.00001 -0.00001 1.92210 A19 1.92211 0.00008 0.00000 -0.00001 -0.00001 1.92211 A20 1.87380 0.00008 0.00000 0.00001 0.00001 1.87381 A21 2.31025 -0.00035 0.00000 0.00099 0.00099 2.31124 A22 1.88421 -0.00134 0.00000 -0.00699 -0.00699 1.87722 A23 3.10755 0.00060 0.00000 -0.00675 -0.00675 3.10081 A24 3.10808 0.00060 0.00000 -0.00672 -0.00672 3.10136 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D1 -0.00013 0.00001 0.00000 0.00003 0.00003 -0.00010 D2 2.11351 -0.00001 0.00000 0.00002 0.00002 2.11353 D3 -2.11376 0.00002 0.00000 0.00005 0.00005 -2.11371 D4 -3.14145 -0.00000 0.00000 -0.00004 -0.00004 -3.14149 D5 -1.02781 -0.00002 0.00000 -0.00005 -0.00005 -1.02786 D6 1.02811 0.00001 0.00000 -0.00002 -0.00002 1.02808 D7 -3.14144 -0.00001 0.00000 -0.00003 -0.00003 -3.14147 D8 -0.00014 0.00000 0.00000 0.00004 0.00004 -0.00009 D9 3.14146 0.00001 0.00000 0.00003 0.00003 3.14149 D10 0.00012 -0.00000 0.00000 -0.00003 -0.00003 0.00009 D11 0.00013 -0.00001 0.00000 -0.00004 -0.00004 0.00010 D12 2.11376 -0.00002 0.00000 -0.00005 -0.00005 2.11371 D13 -2.11351 0.00001 0.00000 -0.00002 -0.00002 -2.11353 D14 3.14144 0.00000 0.00000 0.00004 0.00004 3.14148 D15 -1.02812 -0.00001 0.00000 0.00003 0.00003 -1.02809 D16 1.02780 0.00002 0.00000 0.00006 0.00006 1.02786 D17 3.14145 0.00001 0.00000 0.00004 0.00004 3.14149 D18 0.00016 -0.00000 0.00000 -0.00004 -0.00004 0.00012 D19 -3.14145 -0.00001 0.00000 -0.00003 -0.00003 -3.14148 D20 -0.00012 0.00000 0.00000 0.00004 0.00004 -0.00009 D21 -0.00016 0.00000 0.00000 0.00005 0.00005 -0.00010 D22 0.00011 -0.00000 0.00000 -0.00002 -0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.034351 0.001800 NO RMS Displacement 0.009212 0.001200 NO Predicted change in Energy=-1.909348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094564 0.000114 -0.928421 2 6 0 0.094774 -0.000108 4.628353 3 6 0 0.094754 -0.000002 6.130499 4 1 0 -0.928646 0.000033 6.495527 5 1 0 0.625343 -0.879532 6.499977 6 1 0 0.625366 0.879556 6.499885 7 8 0 -0.883835 -0.000055 3.922240 8 8 0 1.350672 -0.000016 4.124496 9 1 0 1.277730 0.000009 3.155371 10 6 0 -0.095303 -0.000011 -2.430568 11 1 0 0.927913 -0.000041 -2.796114 12 1 0 -0.626093 -0.879578 -2.799675 13 1 0 -0.626086 0.879510 -2.799790 14 8 0 0.884401 0.000078 -0.222804 15 8 0 -1.350210 0.000026 -0.423936 16 1 0 -1.276797 0.000017 0.545155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.559999 0.000000 3 C 7.061458 1.502146 0.000000 4 H 7.470656 2.129255 1.086551 0.000000 5 H 7.514861 2.134915 1.091610 1.785648 0.000000 6 H 7.514749 2.134939 1.091612 1.785646 1.759088 7 O 4.914455 1.206761 2.415376 2.573677 3.113812 8 O 5.255538 1.353200 2.366723 3.288933 2.634873 9 H 4.308196 1.889196 3.201690 4.003091 3.519316 10 C 1.502147 7.061480 8.563177 8.964912 9.002640 11 H 2.129257 7.471066 8.965410 9.475305 9.342502 12 H 2.134941 7.514568 9.002293 9.341630 9.383476 13 H 2.134918 7.514698 9.002400 9.341731 9.547039 14 O 1.206759 4.915002 6.402187 6.958672 6.785028 15 O 1.353201 5.254865 6.711821 6.932293 7.253757 16 H 1.889207 4.307403 5.751280 5.960549 6.312816 6 7 8 9 10 6 H 0.000000 7 O 3.113784 0.000000 8 O 2.634803 2.243642 0.000000 9 H 3.519226 2.293568 0.971866 0.000000 10 C 9.002555 6.401559 6.712653 5.752212 0.000000 11 H 9.342420 6.958356 6.933511 5.961757 1.086551 12 H 9.546859 6.784110 7.254335 6.313541 1.091612 13 H 9.383501 6.784229 7.254439 6.313635 1.091610 14 O 6.784919 4.506446 4.372234 3.400997 2.415376 15 O 7.253672 4.371127 5.289896 4.440440 2.366721 16 H 6.312735 3.399871 4.440189 3.652237 3.201696 11 12 13 14 15 11 H 0.000000 12 H 1.785646 0.000000 13 H 1.785647 1.759088 0.000000 14 O 2.573677 3.113784 3.113812 0.000000 15 O 3.288932 2.634803 2.634868 2.243645 0.000000 16 H 4.003102 3.519232 3.519316 2.293586 0.971867 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6438165 0.4727369 0.4385609 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 338.2605900985 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.88D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001986 -0.000004 -0.000001 Rot= 1.000000 0.000001 -0.000286 0.000002 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344676964 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085785 -0.000030118 0.002525396 2 6 -0.000086114 0.000031435 -0.002525452 3 6 -0.000000810 -0.000009365 -0.000001128 4 1 -0.000000160 -0.000000944 -0.000000059 5 1 0.000000012 -0.000000615 0.000003247 6 1 -0.000000148 -0.000000622 -0.000003110 7 8 0.000004985 -0.000010926 0.000022305 8 8 -0.000002806 -0.000008385 0.000003115 9 1 0.000005550 -0.000000518 0.000020179 10 6 0.000000866 0.000008974 0.000001104 11 1 0.000000163 0.000000905 0.000000036 12 1 0.000000147 0.000000600 0.000002980 13 1 -0.000000006 0.000000588 -0.000003111 14 8 -0.000004918 0.000010468 -0.000022863 15 8 0.000002912 0.000008077 -0.000003123 16 1 -0.000005459 0.000000446 -0.000019516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002525452 RMS 0.000515888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001827778 RMS 0.000266206 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 63 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.91D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2088D-01 Trust test= 1.00D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00638 0.00743 0.00744 0.01689 0.01773 Eigenvalues --- 0.02734 0.03051 0.03366 0.03578 0.03963 Eigenvalues --- 0.06712 0.07018 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11576 0.11838 0.14868 0.16000 Eigenvalues --- 0.16000 0.16169 0.16288 0.16727 0.22440 Eigenvalues --- 0.23753 0.26703 0.30451 0.33043 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42014 0.45083 0.53039 0.62147 0.86531 Eigenvalues --- 0.897471000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.70378626D-08 EMin= 6.38034774D-03 Quartic linear search produced a step of 0.00585. Iteration 1 RMS(Cart)= 0.00020688 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.50688 -0.00183 -0.00000 0.00000 0.00000 10.50688 R2 2.83865 -0.00000 0.00000 0.00001 0.00001 2.83866 R3 2.28044 -0.00022 -0.00004 0.00000 -0.00003 2.28041 R4 2.55718 -0.00012 -0.00002 -0.00000 -0.00002 2.55716 R5 2.83864 -0.00000 0.00000 0.00001 0.00002 2.83866 R6 2.28045 -0.00022 -0.00004 0.00000 -0.00003 2.28041 R7 2.55718 -0.00012 -0.00002 -0.00000 -0.00002 2.55715 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R10 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R11 6.42483 -0.00033 0.00027 0.00013 0.00040 6.42523 R12 1.83656 -0.00035 -0.00006 0.00002 -0.00005 1.83651 R13 6.42695 -0.00033 0.00027 0.00014 0.00041 6.42736 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06284 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R17 1.83656 -0.00035 -0.00006 0.00002 -0.00005 1.83652 A1 2.19582 -0.00021 -0.00004 -0.00002 -0.00006 2.19577 A2 1.95234 -0.00021 -0.00004 -0.00001 -0.00004 1.95230 A3 2.13502 0.00042 0.00007 0.00002 0.00010 2.13512 A4 2.19582 -0.00021 -0.00004 -0.00002 -0.00006 2.19577 A5 1.95234 -0.00021 -0.00004 -0.00001 -0.00004 1.95230 A6 2.13502 0.00042 0.00007 0.00003 0.00010 2.13512 A7 1.91343 -0.00000 -0.00000 0.00000 0.00000 1.91343 A8 1.91602 0.00000 0.00000 0.00004 0.00004 1.91606 A9 1.91605 -0.00000 0.00000 -0.00003 -0.00003 1.91602 A10 1.92211 -0.00000 -0.00000 -0.00001 -0.00001 1.92210 A11 1.92210 0.00000 -0.00000 0.00000 0.00000 1.92210 A12 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31168 -0.00000 0.00001 0.00018 0.00018 2.31186 A14 1.87721 -0.00022 -0.00004 0.00002 -0.00002 1.87719 A15 1.91343 -0.00000 -0.00000 0.00000 0.00000 1.91343 A16 1.91605 -0.00000 0.00000 -0.00002 -0.00002 1.91603 A17 1.91602 0.00000 0.00000 0.00004 0.00004 1.91606 A18 1.92210 0.00000 -0.00000 0.00000 0.00000 1.92210 A19 1.92211 -0.00000 -0.00000 -0.00001 -0.00001 1.92210 A20 1.87381 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31124 -0.00000 0.00001 0.00018 0.00018 2.31143 A22 1.87722 -0.00022 -0.00004 0.00002 -0.00002 1.87720 A23 3.10081 -0.00019 -0.00004 -0.00022 -0.00026 3.10054 A24 3.10136 -0.00019 -0.00004 -0.00022 -0.00026 3.10111 A25 3.14160 0.00000 0.00000 -0.00001 -0.00001 3.14159 A26 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D1 -0.00010 0.00000 0.00000 0.00020 0.00020 0.00010 D2 2.11353 0.00000 0.00000 0.00019 0.00019 2.11371 D3 -2.11371 0.00000 0.00000 0.00018 0.00018 -2.11353 D4 -3.14149 -0.00000 -0.00000 -0.00022 -0.00022 3.14148 D5 -1.02786 -0.00000 -0.00000 -0.00023 -0.00023 -1.02809 D6 1.02808 -0.00000 -0.00000 -0.00023 -0.00023 1.02785 D7 -3.14147 -0.00000 -0.00000 -0.00023 -0.00023 3.14149 D8 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D9 3.14149 0.00000 0.00000 0.00022 0.00022 -3.14148 D10 0.00009 -0.00000 -0.00000 -0.00018 -0.00018 -0.00009 D11 0.00010 -0.00000 -0.00000 -0.00020 -0.00020 -0.00011 D12 2.11371 -0.00000 -0.00000 -0.00019 -0.00019 2.11352 D13 -2.11353 -0.00000 -0.00000 -0.00019 -0.00019 -2.11372 D14 3.14148 0.00000 0.00000 0.00023 0.00023 -3.14148 D15 -1.02809 0.00000 0.00000 0.00024 0.00024 -1.02785 D16 1.02786 0.00000 0.00000 0.00024 0.00024 1.02809 D17 3.14149 0.00001 0.00000 0.00024 0.00024 -3.14146 D18 0.00012 -0.00000 -0.00000 -0.00024 -0.00024 -0.00012 D19 -3.14148 -0.00000 -0.00000 -0.00023 -0.00023 3.14148 D20 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D21 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00009 D22 0.00008 -0.00000 -0.00000 -0.00021 -0.00021 -0.00013 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000599 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.746747D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.56 -DE/DX = -0.0018 ! ! R2 R(1,10) 1.5021 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2068 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3532 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5021 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2068 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3532 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.3999 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9719 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.401 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9719 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8114 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8608 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3278 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8114 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8611 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3275 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6312 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7798 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7816 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1286 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1282 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3617 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.4494 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.556 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6312 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7816 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7799 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1282 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1285 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3616 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.4244 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.5568 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.6631 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.695 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0003 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0055 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0963 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1066 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0059 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8923 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9048 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0071 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0054 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.006 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.005 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0055 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1066 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0963 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0063 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9052 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8918 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0062 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0069 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0063 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0051 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.006 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0049 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00894218 RMS(Int)= 0.00368520 Iteration 2 RMS(Cart)= 0.00002294 RMS(Int)= 0.00368518 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00368518 Iteration 1 RMS(Cart)= 0.00245294 RMS(Int)= 0.00101268 Iteration 2 RMS(Cart)= 0.00067384 RMS(Int)= 0.00110904 Iteration 3 RMS(Cart)= 0.00018521 RMS(Int)= 0.00116524 Iteration 4 RMS(Cart)= 0.00005091 RMS(Int)= 0.00118251 Iteration 5 RMS(Cart)= 0.00001400 RMS(Int)= 0.00118739 Iteration 6 RMS(Cart)= 0.00000385 RMS(Int)= 0.00118874 Iteration 7 RMS(Cart)= 0.00000106 RMS(Int)= 0.00118911 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00118921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091895 -0.000111 -0.943520 2 6 0 0.092105 0.000121 4.643451 3 6 0 0.095845 -0.000006 6.145600 4 1 0 -0.926636 -0.000034 6.513192 5 1 0 0.627370 -0.879573 6.513653 6 1 0 0.627370 0.879510 6.513765 7 8 0 -0.886616 0.000078 3.931574 8 8 0 1.345321 0.000016 4.127779 9 1 0 1.269828 -0.000001 3.153181 10 6 0 -0.096395 0.000002 -2.445669 11 1 0 0.925901 0.000042 -2.813777 12 1 0 -0.628091 -0.879526 -2.813558 13 1 0 -0.628119 0.879557 -2.813461 14 8 0 0.887181 -0.000054 -0.232141 15 8 0 -1.344857 -0.000023 -0.427219 16 1 0 -1.268890 0.000001 0.547346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.590000 0.000000 3 C 7.091605 1.502154 0.000000 4 H 7.503289 2.129264 1.086551 0.000000 5 H 7.543223 2.134953 1.091613 1.785644 0.000000 6 H 7.543354 2.134927 1.091610 1.785646 1.759083 7 O 4.939445 1.210232 2.422218 2.581928 3.119787 8 O 5.271021 1.355164 2.373351 3.294236 2.642258 9 H 4.317088 1.899457 3.214468 4.014241 3.532587 10 C 1.502155 7.091625 8.593419 8.997249 9.031441 11 H 2.129266 7.503697 8.997746 9.509167 9.373569 12 H 2.134929 7.543172 9.031288 9.372882 9.411326 13 H 2.134955 7.543054 9.031198 9.372793 9.574228 14 O 1.210228 4.939994 6.426647 6.984945 6.807848 15 O 1.355168 5.270346 6.728861 6.953000 7.269043 16 H 1.899473 4.316292 5.762200 5.975655 6.321888 6 7 8 9 10 6 H 0.000000 7 O 3.119818 0.000000 8 O 2.642328 2.240545 0.000000 9 H 3.532679 2.292629 0.977517 0.000000 10 C 9.031546 6.426015 6.729692 5.763131 0.000000 11 H 9.373667 6.984625 6.954216 5.976862 1.086551 12 H 9.574412 6.807154 7.269808 6.322787 1.091611 13 H 9.411345 6.807041 7.269723 6.322709 1.091613 14 O 6.807965 4.525801 4.383924 3.406879 2.422215 15 O 7.269148 4.382814 5.290091 4.433491 2.373352 16 H 6.321985 3.405750 4.433238 3.638058 3.214480 11 12 13 14 15 11 H 0.000000 12 H 1.785646 0.000000 13 H 1.785644 1.759083 0.000000 14 O 2.581927 3.119814 3.119786 0.000000 15 O 3.294238 2.642328 2.642258 2.240547 0.000000 16 H 4.014257 3.532686 3.532596 2.292650 0.977521 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6585863 0.4694139 0.4357874 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 337.5864380252 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.91D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001369 -0.000071 -0.000001 Rot= 1.000000 0.000010 0.000196 0.000013 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344347881 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002123842 0.000032749 0.010023820 2 6 -0.002125053 -0.000033931 -0.010026136 3 6 0.000147030 0.000010027 -0.000711821 4 1 -0.000018673 0.000001037 -0.000096408 5 1 -0.000006009 -0.000014238 -0.000074225 6 1 -0.000005875 0.000015565 -0.000067312 7 8 0.002571619 0.000011855 0.004856670 8 8 0.000074673 0.000008907 -0.002078880 9 1 -0.000690530 0.000000725 0.005728595 10 6 -0.000147053 -0.000009655 0.000711829 11 1 0.000018751 -0.000001000 0.000096404 12 1 0.000005918 -0.000015509 0.000067407 13 1 0.000006052 0.000014230 0.000074088 14 8 -0.002570256 -0.000011500 -0.004853361 15 8 -0.000072395 -0.000008546 0.002079861 16 1 0.000687959 -0.000000715 -0.005730532 ------------------------------------------------------------------- Cartesian Forces: Max 0.010026136 RMS 0.002687754 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608612 RMS 0.001345528 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00633 0.00743 0.00744 0.01677 0.01768 Eigenvalues --- 0.02732 0.03040 0.03358 0.03578 0.03962 Eigenvalues --- 0.06702 0.07002 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11574 0.11838 0.14868 0.16000 Eigenvalues --- 0.16000 0.16170 0.16288 0.16727 0.22442 Eigenvalues --- 0.23745 0.26697 0.30450 0.33041 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42027 0.45078 0.53010 0.62159 0.86482 Eigenvalues --- 0.897481000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79334736D-04 EMin= 6.32503278D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00921417 RMS(Int)= 0.00002379 Iteration 2 RMS(Cart)= 0.00003256 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.56357 -0.00661 0.00000 0.00000 -0.00000 10.56357 R2 2.83866 -0.00095 0.00000 0.00003 0.00003 2.83869 R3 2.28700 -0.00365 0.00000 -0.00673 -0.00672 2.28028 R4 2.56090 -0.00125 0.00000 -0.00352 -0.00352 2.55738 R5 2.83866 -0.00095 0.00000 0.00003 0.00003 2.83869 R6 2.28701 -0.00365 0.00000 -0.00674 -0.00673 2.28028 R7 2.56089 -0.00125 0.00000 -0.00352 -0.00352 2.55737 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R9 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R10 2.06284 -0.00001 0.00000 0.00001 0.00001 2.06285 R11 6.43593 0.00206 0.00000 0.04680 0.04681 6.48275 R12 1.84724 -0.00359 0.00000 -0.01081 -0.01080 1.83644 R13 6.43807 0.00206 0.00000 0.04692 0.04693 6.48500 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05328 R15 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R17 1.84725 -0.00359 0.00000 -0.01082 -0.01081 1.83644 A1 2.20214 -0.00040 0.00000 -0.00623 -0.00622 2.19591 A2 1.95866 -0.00067 0.00000 -0.00649 -0.00648 1.95219 A3 2.12239 0.00107 0.00000 0.01271 0.01270 2.13509 A4 2.20214 -0.00040 0.00000 -0.00623 -0.00622 2.19591 A5 1.95867 -0.00067 0.00000 -0.00648 -0.00648 1.95219 A6 2.12238 0.00107 0.00000 0.01271 0.01270 2.13508 A7 1.91343 -0.00012 0.00000 -0.00002 -0.00002 1.91341 A8 1.91606 -0.00007 0.00000 -0.00003 -0.00003 1.91603 A9 1.91602 -0.00006 0.00000 0.00005 0.00005 1.91608 A10 1.92210 0.00008 0.00000 0.00000 0.00000 1.92210 A11 1.92210 0.00008 0.00000 -0.00001 -0.00001 1.92209 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A13 2.31213 -0.00035 0.00000 0.00101 0.00101 2.31314 A14 1.88385 -0.00133 0.00000 -0.00698 -0.00698 1.87688 A15 1.91343 -0.00012 0.00000 -0.00002 -0.00002 1.91341 A16 1.91603 -0.00006 0.00000 0.00005 0.00005 1.91608 A17 1.91606 -0.00007 0.00000 -0.00003 -0.00003 1.91603 A18 1.92210 0.00008 0.00000 -0.00001 -0.00001 1.92209 A19 1.92210 0.00008 0.00000 0.00000 0.00000 1.92210 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31169 -0.00035 0.00000 0.00099 0.00099 2.31268 A22 1.88387 -0.00133 0.00000 -0.00698 -0.00698 1.87689 A23 3.10635 0.00062 0.00000 -0.00675 -0.00674 3.09961 A24 3.10690 0.00061 0.00000 -0.00672 -0.00671 3.10019 A25 3.14159 -0.00000 0.00000 0.00001 0.00000 3.14160 A26 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D1 0.00010 -0.00000 0.00000 -0.00024 -0.00024 -0.00014 D2 2.11372 -0.00002 0.00000 -0.00024 -0.00024 2.11348 D3 -2.11353 0.00001 0.00000 -0.00021 -0.00021 -2.11374 D4 3.14148 0.00000 0.00000 0.00026 0.00026 -3.14145 D5 -1.02809 -0.00001 0.00000 0.00026 0.00026 -1.02783 D6 1.02785 0.00002 0.00000 0.00029 0.00029 1.02814 D7 3.14149 0.00000 0.00000 0.00027 0.00027 -3.14142 D8 0.00013 -0.00000 0.00000 -0.00027 -0.00027 -0.00014 D9 -3.14148 -0.00000 0.00000 -0.00026 -0.00026 3.14145 D10 -0.00009 0.00000 0.00000 0.00022 0.00022 0.00013 D11 -0.00011 0.00000 0.00000 0.00025 0.00025 0.00014 D12 2.11352 -0.00001 0.00000 0.00022 0.00022 2.11374 D13 -2.11372 0.00002 0.00000 0.00025 0.00025 -2.11348 D14 -3.14148 -0.00000 0.00000 -0.00027 -0.00027 3.14144 D15 -1.02785 -0.00002 0.00000 -0.00030 -0.00030 -1.02815 D16 1.02809 0.00001 0.00000 -0.00027 -0.00027 1.02782 D17 -3.14146 -0.00001 0.00000 -0.00028 -0.00028 3.14144 D18 -0.00011 0.00000 0.00000 0.00028 0.00029 0.00017 D19 3.14148 0.00000 0.00000 0.00027 0.00027 -3.14144 D20 0.00010 -0.00000 0.00000 -0.00023 -0.00023 -0.00013 D21 0.00009 -0.00000 0.00000 -0.00024 -0.00024 -0.00015 D22 -0.00013 0.00000 0.00000 0.00026 0.00026 0.00013 Item Value Threshold Converged? Maximum Force 0.003313 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.034354 0.001800 NO RMS Displacement 0.009223 0.001200 NO Predicted change in Energy=-1.906567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096673 0.000158 -0.943360 2 6 0 0.096900 -0.000154 4.643287 3 6 0 0.095833 0.000000 6.145456 4 1 0 -0.927828 0.000048 6.509752 5 1 0 0.626148 -0.879523 6.515343 6 1 0 0.626175 0.879566 6.515213 7 8 0 -0.881082 -0.000078 3.936457 8 8 0 1.353321 -0.000024 4.140459 9 1 0 1.280888 0.000008 3.171360 10 6 0 -0.096409 -0.000013 -2.445532 11 1 0 0.927057 -0.000057 -2.810375 12 1 0 -0.626941 -0.879588 -2.814995 13 1 0 -0.626930 0.879501 -2.815147 14 8 0 0.881685 0.000102 -0.237054 15 8 0 -1.352829 0.000034 -0.439867 16 1 0 -1.279896 0.000019 0.529196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.589999 0.000000 3 C 7.091430 1.502170 0.000000 4 H 7.499313 2.129263 1.086551 0.000000 5 H 7.545102 2.134944 1.091610 1.785643 0.000000 6 H 7.544944 2.134982 1.091613 1.785640 1.759089 7 O 4.942460 1.206672 2.415376 2.573720 3.113811 8 O 5.286558 1.353304 2.366705 3.288951 2.634839 9 H 4.339193 1.889020 3.201500 4.002910 3.519159 10 C 1.502172 7.091454 8.593139 8.993796 9.032879 11 H 2.129265 7.499749 8.994323 9.502914 9.371927 12 H 2.134983 7.544754 9.032484 9.370976 9.414108 13 H 2.134947 7.544929 9.032625 9.371111 9.577181 14 O 1.206670 4.943037 6.430708 6.985251 6.814243 15 O 1.353305 5.285845 6.742782 6.962602 7.284567 16 H 1.889031 4.338353 5.782302 5.990911 6.343545 6 7 8 9 10 6 H 0.000000 7 O 3.113773 0.000000 8 O 2.634744 2.243697 0.000000 9 H 3.519037 2.293357 0.971802 0.000000 10 C 9.032759 6.430046 6.743663 5.783288 0.000000 11 H 9.371812 6.984919 6.963891 5.992191 1.086551 12 H 9.576936 6.813238 7.285150 6.344284 1.091613 13 H 9.414132 6.813399 7.285287 6.344410 1.091610 14 O 6.814092 4.530512 4.402847 3.431712 2.415376 15 O 7.284447 4.401676 5.320022 4.469611 2.366703 16 H 6.343431 3.430522 4.469346 3.679490 3.201507 11 12 13 14 15 11 H 0.000000 12 H 1.785640 0.000000 13 H 1.785643 1.759089 0.000000 14 O 2.573721 3.113774 3.113812 0.000000 15 O 3.288950 2.634745 2.634833 2.243700 0.000000 16 H 4.002920 3.519043 3.519159 2.293376 0.971803 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6431621 0.4682164 0.4346638 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 337.7392772652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.93D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001986 0.000084 -0.000000 Rot= 1.000000 -0.000012 -0.000286 -0.000015 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344539064 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084105 -0.000043398 0.002429869 2 6 -0.000084446 0.000045332 -0.002429896 3 6 -0.000000699 -0.000013482 -0.000001001 4 1 -0.000000168 -0.000001389 -0.000000067 5 1 0.000000023 -0.000000922 0.000004768 6 1 -0.000000181 -0.000000933 -0.000004707 7 8 0.000005102 -0.000015736 0.000022381 8 8 -0.000002862 -0.000012141 0.000003138 9 1 0.000005911 -0.000000651 0.000020241 10 6 0.000000749 0.000012910 0.000000981 11 1 0.000000171 0.000001331 0.000000045 12 1 0.000000181 0.000000898 0.000004508 13 1 -0.000000016 0.000000881 -0.000004565 14 8 -0.000005002 0.000015062 -0.000022975 15 8 0.000002963 0.000011660 -0.000003115 16 1 -0.000005831 0.000000578 -0.000019606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002429896 RMS 0.000496445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001759054 RMS 0.000256175 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 64 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.91D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2081D-01 Trust test= 1.00D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00635 0.00743 0.00744 0.01689 0.01771 Eigenvalues --- 0.02736 0.03052 0.03360 0.03578 0.03963 Eigenvalues --- 0.06727 0.07030 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11581 0.11839 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22441 Eigenvalues --- 0.23757 0.26706 0.30452 0.33043 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42020 0.45082 0.53055 0.62154 0.86536 Eigenvalues --- 0.897521000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.77345225D-08 EMin= 6.35021561D-03 Quartic linear search produced a step of 0.00582. Iteration 1 RMS(Cart)= 0.00023964 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.56357 -0.00176 -0.00000 0.00000 0.00000 10.56357 R2 2.83869 -0.00000 0.00000 0.00002 0.00002 2.83871 R3 2.28028 -0.00021 -0.00004 0.00000 -0.00004 2.28024 R4 2.55738 -0.00012 -0.00002 -0.00000 -0.00002 2.55735 R5 2.83869 -0.00000 0.00000 0.00002 0.00002 2.83871 R6 2.28028 -0.00021 -0.00004 0.00000 -0.00004 2.28024 R7 2.55737 -0.00011 -0.00002 -0.00000 -0.00002 2.55735 R8 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R10 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06284 R11 6.48275 -0.00031 0.00027 0.00014 0.00041 6.48316 R12 1.83644 -0.00033 -0.00006 0.00001 -0.00005 1.83639 R13 6.48500 -0.00031 0.00027 0.00015 0.00043 6.48542 R14 2.05328 0.00000 0.00000 -0.00000 -0.00000 2.05328 R15 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06284 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R17 1.83644 -0.00033 -0.00006 0.00001 -0.00005 1.83639 A1 2.19591 -0.00020 -0.00004 -0.00002 -0.00006 2.19586 A2 1.95219 -0.00020 -0.00004 -0.00001 -0.00004 1.95214 A3 2.13509 0.00040 0.00007 0.00003 0.00010 2.13519 A4 2.19591 -0.00020 -0.00004 -0.00002 -0.00006 2.19586 A5 1.95219 -0.00020 -0.00004 -0.00001 -0.00005 1.95215 A6 2.13508 0.00040 0.00007 0.00003 0.00010 2.13518 A7 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A8 1.91603 0.00001 -0.00000 0.00006 0.00006 1.91609 A9 1.91608 -0.00001 0.00000 -0.00004 -0.00004 1.91604 A10 1.92210 -0.00000 0.00000 -0.00001 -0.00001 1.92208 A11 1.92209 0.00000 -0.00000 0.00001 0.00001 1.92209 A12 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31314 -0.00000 0.00001 0.00018 0.00019 2.31333 A14 1.87688 -0.00021 -0.00004 0.00002 -0.00002 1.87686 A15 1.91341 -0.00000 -0.00000 0.00000 0.00000 1.91341 A16 1.91608 -0.00001 0.00000 -0.00004 -0.00004 1.91604 A17 1.91603 0.00001 -0.00000 0.00005 0.00005 1.91609 A18 1.92209 0.00000 -0.00000 0.00001 0.00001 1.92209 A19 1.92210 -0.00000 0.00000 -0.00001 -0.00001 1.92208 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31268 -0.00000 0.00001 0.00019 0.00019 2.31287 A22 1.87689 -0.00021 -0.00004 0.00002 -0.00002 1.87687 A23 3.09961 -0.00019 -0.00004 -0.00023 -0.00027 3.09933 A24 3.10019 -0.00019 -0.00004 -0.00023 -0.00027 3.09993 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A26 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D1 -0.00014 0.00001 -0.00000 0.00029 0.00028 0.00015 D2 2.11348 0.00000 -0.00000 0.00027 0.00027 2.11375 D3 -2.11374 0.00000 -0.00000 0.00027 0.00026 -2.11347 D4 -3.14145 -0.00000 0.00000 -0.00031 -0.00031 3.14143 D5 -1.02783 -0.00001 0.00000 -0.00033 -0.00033 -1.02816 D6 1.02814 -0.00001 0.00000 -0.00033 -0.00033 1.02781 D7 -3.14142 -0.00001 0.00000 -0.00033 -0.00033 3.14143 D8 -0.00014 0.00000 -0.00000 0.00033 0.00032 0.00018 D9 3.14145 0.00001 -0.00000 0.00031 0.00031 -3.14143 D10 0.00013 -0.00000 0.00000 -0.00026 -0.00026 -0.00013 D11 0.00014 -0.00001 0.00000 -0.00030 -0.00030 -0.00016 D12 2.11374 -0.00000 0.00000 -0.00028 -0.00028 2.11346 D13 -2.11348 -0.00000 0.00000 -0.00028 -0.00028 -2.11375 D14 3.14144 0.00000 -0.00000 0.00033 0.00032 -3.14142 D15 -1.02815 0.00001 -0.00000 0.00035 0.00034 -1.02781 D16 1.02782 0.00001 -0.00000 0.00034 0.00034 1.02816 D17 3.14144 0.00001 -0.00000 0.00034 0.00034 -3.14140 D18 0.00017 -0.00000 0.00000 -0.00034 -0.00034 -0.00017 D19 -3.14144 -0.00001 0.00000 -0.00033 -0.00032 3.14142 D20 -0.00013 0.00000 -0.00000 0.00027 0.00027 0.00014 D21 -0.00015 0.00000 -0.00000 0.00028 0.00028 0.00013 D22 0.00013 -0.00000 0.00000 -0.00030 -0.00030 -0.00017 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000628 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.784962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.59 -DE/DX = -0.0018 ! ! R2 R(1,10) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2067 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3533 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2067 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3533 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.4305 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9718 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.4317 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9718 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8166 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.852 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3314 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8166 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8523 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3311 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6301 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7805 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7832 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1281 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1275 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3617 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.5333 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.5371 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6301 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7832 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7806 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1275 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1281 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3617 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.5068 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.5379 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.5943 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.6281 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0002 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9987 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0079 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0934 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1082 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0084 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8903 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9082 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0097 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0083 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0084 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0073 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0081 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1083 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0932 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0089 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9087 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8898 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0088 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0099 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0088 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0076 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0086 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00895662 RMS(Int)= 0.00368372 Iteration 2 RMS(Cart)= 0.00002317 RMS(Int)= 0.00368371 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00368371 Iteration 1 RMS(Cart)= 0.00245489 RMS(Int)= 0.00101148 Iteration 2 RMS(Cart)= 0.00067383 RMS(Int)= 0.00110767 Iteration 3 RMS(Cart)= 0.00018506 RMS(Int)= 0.00116373 Iteration 4 RMS(Cart)= 0.00005083 RMS(Int)= 0.00118095 Iteration 5 RMS(Cart)= 0.00001396 RMS(Int)= 0.00118580 Iteration 6 RMS(Cart)= 0.00000384 RMS(Int)= 0.00118715 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00118751 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00118762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093986 -0.000164 -0.958461 2 6 0 0.094212 0.000177 4.658387 3 6 0 0.096941 -0.000010 6.160563 4 1 0 -0.925795 -0.000056 6.527447 5 1 0 0.628208 -0.879588 6.528966 6 1 0 0.628199 0.879497 6.529134 7 8 0 -0.883898 0.000115 3.945820 8 8 0 1.347945 0.000028 4.143722 9 1 0 1.272945 0.000004 3.169157 10 6 0 -0.097519 0.000002 -2.460637 11 1 0 0.925021 0.000056 -2.828068 12 1 0 -0.628962 -0.879517 -2.828913 13 1 0 -0.628994 0.879568 -2.828769 14 8 0 0.884501 -0.000087 -0.246421 15 8 0 -1.347450 -0.000030 -0.443130 16 1 0 -1.271948 0.000003 0.531399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.620000 0.000000 3 C 7.121584 1.502178 0.000000 4 H 7.531980 2.129272 1.086551 0.000000 5 H 7.573408 2.134995 1.091614 1.785638 0.000000 6 H 7.573601 2.134957 1.091610 1.785641 1.759085 7 O 4.967487 1.210145 2.422217 2.581967 3.119773 8 O 5.302022 1.355259 2.373322 3.294243 2.642184 9 H 4.348073 1.899267 3.214263 4.014046 3.532376 10 C 1.502180 7.121605 8.623392 9.026167 9.061640 11 H 2.129273 7.532413 9.026693 9.536832 9.402975 12 H 2.134959 7.573407 9.061520 9.402289 9.441948 13 H 2.134997 7.573232 9.061386 9.402159 9.604289 14 O 1.210140 4.968067 6.455206 7.011594 6.837036 15 O 1.355263 5.301307 6.759809 6.983318 7.299792 16 H 1.899284 4.347231 5.793215 6.006031 6.352565 6 7 8 9 10 6 H 0.000000 7 O 3.119818 0.000000 8 O 2.642289 2.240600 0.000000 9 H 3.532512 2.292417 0.977446 0.000000 10 C 9.061796 6.454539 6.760689 5.794200 0.000000 11 H 9.403124 7.011258 6.984605 6.007309 1.086551 12 H 9.604563 6.836355 7.300644 6.353555 1.091610 13 H 9.441974 6.836187 7.300513 6.353433 1.091614 14 O 6.837214 4.549957 4.414536 3.437595 2.422213 15 O 7.299946 4.413361 5.320184 4.462632 2.373323 16 H 6.352707 3.436401 4.462366 3.665276 3.214275 11 12 13 14 15 11 H 0.000000 12 H 1.785641 0.000000 13 H 1.785638 1.759085 0.000000 14 O 2.581965 3.119813 3.119772 0.000000 15 O 3.294245 2.642287 2.642185 2.240602 0.000000 16 H 4.014062 3.532518 3.532386 2.292439 0.977450 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6579337 0.4649407 0.4319256 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 337.0685233251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.96D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001378 -0.000100 -0.000001 Rot= 1.000000 0.000014 0.000197 0.000019 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344215666 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124056 0.000047481 0.009926519 2 6 -0.002125340 -0.000049310 -0.009928987 3 6 0.000146956 0.000014541 -0.000711295 4 1 -0.000018609 0.000001496 -0.000096247 5 1 -0.000006002 -0.000013935 -0.000075766 6 1 -0.000005771 0.000015903 -0.000065746 7 8 0.002571826 0.000017240 0.004859774 8 8 0.000079465 0.000012954 -0.002079531 9 1 -0.000693964 0.000001031 0.005724005 10 6 -0.000146973 -0.000013970 0.000711294 11 1 0.000018692 -0.000001439 0.000096237 12 1 0.000005820 -0.000015829 0.000065908 13 1 0.000006048 0.000013937 0.000075561 14 8 -0.002570392 -0.000016656 -0.004856256 15 8 -0.000077036 -0.000012402 0.002080576 16 1 0.000691224 -0.000001042 -0.005726046 ------------------------------------------------------------------- Cartesian Forces: Max 0.009928987 RMS 0.002672582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006535145 RMS 0.001337911 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00630 0.00743 0.00744 0.01677 0.01765 Eigenvalues --- 0.02734 0.03040 0.03352 0.03578 0.03961 Eigenvalues --- 0.06717 0.07014 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11579 0.11839 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22443 Eigenvalues --- 0.23750 0.26700 0.30451 0.33042 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42033 0.45078 0.53026 0.62166 0.86487 Eigenvalues --- 0.897531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78661794D-04 EMin= 6.29519514D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00922609 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00003250 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000391 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00654 0.00000 0.00000 -0.00000 10.62026 R2 2.83871 -0.00095 0.00000 0.00003 0.00003 2.83874 R3 2.28683 -0.00364 0.00000 -0.00673 -0.00672 2.28011 R4 2.56108 -0.00124 0.00000 -0.00351 -0.00351 2.55757 R5 2.83871 -0.00095 0.00000 0.00003 0.00003 2.83874 R6 2.28684 -0.00365 0.00000 -0.00673 -0.00673 2.28012 R7 2.56107 -0.00124 0.00000 -0.00351 -0.00350 2.55756 R8 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R10 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 R11 6.49386 0.00208 0.00000 0.04679 0.04680 6.54066 R12 1.84710 -0.00358 0.00000 -0.01079 -0.01078 1.83632 R13 6.49611 0.00207 0.00000 0.04691 0.04692 6.54303 R14 2.05328 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R17 1.84711 -0.00358 0.00000 -0.01080 -0.01079 1.83632 A1 2.20222 -0.00039 0.00000 -0.00623 -0.00622 2.19600 A2 1.95851 -0.00066 0.00000 -0.00648 -0.00647 1.95204 A3 2.12246 0.00105 0.00000 0.01270 0.01269 2.13515 A4 2.20222 -0.00039 0.00000 -0.00623 -0.00622 2.19600 A5 1.95851 -0.00066 0.00000 -0.00647 -0.00647 1.95204 A6 2.12245 0.00105 0.00000 0.01270 0.01269 2.13514 A7 1.91341 -0.00011 0.00000 -0.00002 -0.00002 1.91339 A8 1.91609 -0.00007 0.00000 0.00000 0.00000 1.91609 A9 1.91604 -0.00006 0.00000 0.00002 0.00002 1.91606 A10 1.92208 0.00008 0.00000 -0.00000 -0.00000 1.92208 A11 1.92209 0.00008 0.00000 -0.00001 -0.00001 1.92209 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A13 2.31357 -0.00035 0.00000 0.00102 0.00102 2.31458 A14 1.88352 -0.00132 0.00000 -0.00697 -0.00696 1.87656 A15 1.91341 -0.00011 0.00000 -0.00002 -0.00002 1.91339 A16 1.91604 -0.00006 0.00000 0.00002 0.00002 1.91606 A17 1.91609 -0.00007 0.00000 0.00000 0.00000 1.91609 A18 1.92209 0.00008 0.00000 -0.00001 -0.00001 1.92209 A19 1.92208 0.00008 0.00000 -0.00000 -0.00000 1.92208 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31311 -0.00036 0.00000 0.00099 0.00099 2.31410 A22 1.88354 -0.00132 0.00000 -0.00697 -0.00697 1.87657 A23 3.10516 0.00063 0.00000 -0.00675 -0.00674 3.09842 A24 3.10575 0.00063 0.00000 -0.00672 -0.00671 3.09904 A25 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14161 A26 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 0.00015 -0.00001 0.00000 -0.00005 -0.00005 0.00010 D2 2.11375 -0.00002 0.00000 -0.00006 -0.00006 2.11369 D3 -2.11347 0.00001 0.00000 -0.00003 -0.00003 -2.11350 D4 3.14143 0.00000 0.00000 0.00005 0.00005 3.14148 D5 -1.02816 -0.00001 0.00000 0.00004 0.00004 -1.02812 D6 1.02781 0.00002 0.00000 0.00007 0.00007 1.02788 D7 3.14143 0.00001 0.00000 0.00005 0.00005 3.14148 D8 0.00018 -0.00000 0.00000 -0.00006 -0.00006 0.00012 D9 -3.14143 -0.00001 0.00000 -0.00005 -0.00005 -3.14148 D10 -0.00013 0.00000 0.00000 0.00004 0.00004 -0.00009 D11 -0.00016 0.00001 0.00000 0.00005 0.00005 -0.00010 D12 2.11346 -0.00001 0.00000 0.00003 0.00003 2.11350 D13 -2.11375 0.00002 0.00000 0.00006 0.00006 -2.11369 D14 -3.14142 -0.00001 0.00000 -0.00005 -0.00005 -3.14148 D15 -1.02780 -0.00002 0.00000 -0.00007 -0.00007 -1.02788 D16 1.02816 0.00001 0.00000 -0.00004 -0.00004 1.02812 D17 -3.14140 -0.00001 0.00000 -0.00005 -0.00005 -3.14145 D18 -0.00017 0.00001 0.00000 0.00006 0.00006 -0.00010 D19 3.14142 0.00001 0.00000 0.00005 0.00005 3.14148 D20 0.00014 -0.00000 0.00000 -0.00004 -0.00004 0.00010 D21 0.00013 -0.00000 0.00000 -0.00004 -0.00004 0.00009 D22 -0.00017 0.00000 0.00000 0.00007 0.00006 -0.00010 Item Value Threshold Converged? Maximum Force 0.003309 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.034360 0.001800 NO RMS Displacement 0.009235 0.001200 NO Predicted change in Energy=-1.903190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098780 -0.000110 -0.958298 2 6 0 0.099023 0.000127 4.658219 3 6 0 0.096912 -0.000016 6.160412 4 1 0 -0.927010 -0.000054 6.523976 5 1 0 0.626975 -0.879588 6.530555 6 1 0 0.626963 0.879503 6.530689 7 8 0 -0.878336 0.000090 3.950677 8 8 0 1.355962 0.000034 4.156415 9 1 0 1.284042 0.000028 3.187340 10 6 0 -0.097517 -0.000007 -2.460493 11 1 0 0.926199 0.000022 -2.824636 12 1 0 -0.627777 -0.879536 -2.830448 13 1 0 -0.627790 0.879554 -2.830361 14 8 0 0.878979 -0.000058 -0.251309 15 8 0 -1.355438 -0.000008 -0.455790 16 1 0 -1.282989 0.000020 0.513247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.619999 0.000000 3 C 7.121399 1.502194 0.000000 4 H 7.527974 2.129270 1.086552 0.000000 5 H 7.575164 2.135011 1.091613 1.785635 0.000000 6 H 7.575312 2.134986 1.091611 1.785637 1.759091 7 O 4.970487 1.206585 2.415376 2.573760 3.113771 8 O 5.317571 1.353405 2.366688 3.288968 2.634710 9 H 4.370185 1.888850 3.201318 4.002736 3.518884 10 C 1.502196 7.121425 8.623097 9.022680 9.062974 11 H 2.129272 7.528435 9.023237 9.530526 9.401215 12 H 2.134988 7.575103 9.062797 9.400440 9.444722 13 H 2.135013 7.574990 9.062716 9.400365 9.607068 14 O 1.206584 4.971096 6.459241 7.011853 6.843300 15 O 1.353405 5.316817 6.773732 6.992902 7.315233 16 H 1.888861 4.369297 5.813313 6.021262 6.374141 6 7 8 9 10 6 H 0.000000 7 O 3.113801 0.000000 8 O 2.634783 2.243751 0.000000 9 H 3.518978 2.293156 0.971740 0.000000 10 C 9.063099 6.458543 6.774664 5.814355 0.000000 11 H 9.401336 7.011505 6.994266 6.022616 1.086552 12 H 9.607262 6.842527 7.316086 6.375144 1.091611 13 H 9.444769 6.842419 7.316000 6.375060 1.091613 14 O 6.843437 4.554650 4.433457 3.462425 2.415376 15 O 7.315350 4.432220 5.350152 4.498806 2.366686 16 H 6.374247 3.461166 4.498526 3.706808 3.201324 11 12 13 14 15 11 H 0.000000 12 H 1.785637 0.000000 13 H 1.785635 1.759091 0.000000 14 O 2.573760 3.113800 3.113772 0.000000 15 O 3.288967 2.634780 2.634709 2.243754 0.000000 16 H 4.002745 3.518980 3.518888 2.293174 0.971741 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6425104 0.4637584 0.4308154 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 337.2237027763 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 3.98D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001987 0.000020 -0.000001 Rot= 1.000000 -0.000002 -0.000286 -0.000003 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344406514 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082080 0.000031843 0.002336320 2 6 -0.000082422 -0.000033333 -0.002336426 3 6 -0.000000678 0.000009935 -0.000001064 4 1 -0.000000079 0.000000999 -0.000000088 5 1 -0.000000149 0.000000669 -0.000003339 6 1 0.000000009 0.000000640 0.000003388 7 8 0.000004880 0.000011600 0.000021722 8 8 -0.000002913 0.000008964 0.000003203 9 1 0.000006142 0.000000465 0.000019901 10 6 0.000000767 -0.000009489 0.000001005 11 1 0.000000087 -0.000000955 0.000000037 12 1 -0.000000001 -0.000000604 -0.000003234 13 1 0.000000155 -0.000000646 0.000003192 14 8 -0.000004802 -0.000011064 -0.000022321 15 8 0.000003068 -0.000008491 -0.000003127 16 1 -0.000006142 -0.000000532 -0.000019172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002336426 RMS 0.000477307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001692066 RMS 0.000246373 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 65 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.90D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2070D-01 Trust test= 1.00D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00632 0.00743 0.00744 0.01689 0.01769 Eigenvalues --- 0.02739 0.03052 0.03353 0.03579 0.03963 Eigenvalues --- 0.06742 0.07041 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11587 0.11840 0.14868 0.16000 Eigenvalues --- 0.16000 0.16170 0.16288 0.16727 0.22442 Eigenvalues --- 0.23762 0.26709 0.30454 0.33044 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42026 0.45082 0.53072 0.62161 0.86542 Eigenvalues --- 0.897561000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.03187735D-08 EMin= 6.32070334D-03 Quartic linear search produced a step of 0.00584. Iteration 1 RMS(Cart)= 0.00022045 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.62026 -0.00169 -0.00000 0.00000 0.00000 10.62026 R2 2.83874 -0.00000 0.00000 0.00001 0.00001 2.83875 R3 2.28011 -0.00020 -0.00004 0.00000 -0.00003 2.28008 R4 2.55757 -0.00011 -0.00002 -0.00000 -0.00002 2.55754 R5 2.83874 -0.00000 0.00000 0.00001 0.00001 2.83875 R6 2.28012 -0.00020 -0.00004 0.00000 -0.00003 2.28008 R7 2.55756 -0.00011 -0.00002 -0.00000 -0.00002 2.55754 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05328 R9 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R10 2.06284 0.00000 0.00000 0.00001 0.00001 2.06285 R11 6.54066 -0.00030 0.00027 0.00014 0.00041 6.54106 R12 1.83632 -0.00032 -0.00006 0.00001 -0.00005 1.83627 R13 6.54303 -0.00030 0.00027 0.00015 0.00042 6.54346 R14 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R17 1.83632 -0.00032 -0.00006 0.00002 -0.00005 1.83628 A1 2.19600 -0.00019 -0.00004 -0.00002 -0.00005 2.19594 A2 1.95204 -0.00019 -0.00004 -0.00000 -0.00004 1.95199 A3 2.13515 0.00039 0.00007 0.00002 0.00010 2.13525 A4 2.19600 -0.00019 -0.00004 -0.00002 -0.00005 2.19594 A5 1.95204 -0.00019 -0.00004 -0.00001 -0.00004 1.95200 A6 2.13514 0.00039 0.00007 0.00003 0.00010 2.13524 A7 1.91339 -0.00000 -0.00000 0.00000 0.00000 1.91339 A8 1.91609 -0.00001 0.00000 -0.00003 -0.00003 1.91606 A9 1.91606 0.00001 0.00000 0.00004 0.00004 1.91610 A10 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A11 1.92209 -0.00000 -0.00000 -0.00001 -0.00001 1.92208 A12 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31458 -0.00000 0.00001 0.00019 0.00020 2.31478 A14 1.87656 -0.00020 -0.00004 0.00002 -0.00002 1.87654 A15 1.91339 0.00000 -0.00000 0.00000 0.00000 1.91339 A16 1.91606 0.00000 0.00000 0.00004 0.00004 1.91610 A17 1.91609 -0.00000 0.00000 -0.00003 -0.00003 1.91606 A18 1.92209 -0.00000 -0.00000 -0.00001 -0.00001 1.92208 A19 1.92208 0.00000 -0.00000 0.00000 0.00000 1.92208 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31410 -0.00000 0.00001 0.00019 0.00020 2.31429 A22 1.87657 -0.00020 -0.00004 0.00002 -0.00002 1.87655 A23 3.09842 -0.00018 -0.00004 -0.00024 -0.00028 3.09814 A24 3.09904 -0.00018 -0.00004 -0.00023 -0.00027 3.09877 A25 3.14161 -0.00000 0.00000 -0.00003 -0.00003 3.14159 A26 3.14158 -0.00000 -0.00000 0.00001 0.00001 3.14159 D1 0.00010 -0.00000 -0.00000 -0.00021 -0.00021 -0.00011 D2 2.11369 -0.00000 -0.00000 -0.00019 -0.00019 2.11349 D3 -2.11350 -0.00000 -0.00000 -0.00020 -0.00020 -2.11370 D4 3.14148 0.00000 0.00000 0.00023 0.00023 -3.14148 D5 -1.02812 0.00000 0.00000 0.00024 0.00024 -1.02787 D6 1.02788 0.00000 0.00000 0.00024 0.00024 1.02812 D7 3.14148 0.00001 0.00000 0.00024 0.00024 -3.14146 D8 0.00012 -0.00000 -0.00000 -0.00024 -0.00024 -0.00012 D9 -3.14148 -0.00000 -0.00000 -0.00022 -0.00022 3.14148 D10 -0.00009 0.00000 0.00000 0.00019 0.00019 0.00010 D11 -0.00010 0.00000 0.00000 0.00022 0.00022 0.00011 D12 2.11350 0.00000 0.00000 0.00021 0.00021 2.11370 D13 -2.11369 0.00000 0.00000 0.00020 0.00020 -2.11349 D14 -3.14148 -0.00000 -0.00000 -0.00024 -0.00024 3.14147 D15 -1.02788 -0.00000 -0.00000 -0.00025 -0.00025 -1.02813 D16 1.02812 -0.00000 -0.00000 -0.00025 -0.00025 1.02787 D17 -3.14145 -0.00001 -0.00000 -0.00026 -0.00026 3.14148 D18 -0.00010 0.00000 0.00000 0.00025 0.00025 0.00014 D19 3.14148 0.00000 0.00000 0.00023 0.00023 -3.14147 D20 0.00010 -0.00000 -0.00000 -0.00020 -0.00020 -0.00011 D21 0.00009 -0.00000 -0.00000 -0.00023 -0.00023 -0.00014 D22 -0.00010 0.00000 0.00000 0.00019 0.00019 0.00009 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.925642D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.62 -DE/DX = -0.0017 ! ! R2 R(1,10) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2066 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3534 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2066 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3534 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.4612 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9717 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.4624 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9717 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8215 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8435 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3351 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8215 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8438 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3347 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.629 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7839 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.782 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1271 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1274 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3618 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.6159 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.5188 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6289 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7821 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7839 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1274 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1271 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3618 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.5879 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.5196 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.5261 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.5618 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0012 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9992 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0056 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1053 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0948 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0064 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9067 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8932 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0063 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0069 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0064 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0052 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.006 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0944 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1057 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0066 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8929 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9069 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.008 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0059 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0066 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0055 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0054 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00897106 RMS(Int)= 0.00368225 Iteration 2 RMS(Cart)= 0.00002340 RMS(Int)= 0.00368224 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00368224 Iteration 1 RMS(Cart)= 0.00245684 RMS(Int)= 0.00101028 Iteration 2 RMS(Cart)= 0.00067384 RMS(Int)= 0.00110632 Iteration 3 RMS(Cart)= 0.00018491 RMS(Int)= 0.00116224 Iteration 4 RMS(Cart)= 0.00005075 RMS(Int)= 0.00117939 Iteration 5 RMS(Cart)= 0.00001393 RMS(Int)= 0.00118423 Iteration 6 RMS(Cart)= 0.00000382 RMS(Int)= 0.00118557 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00118593 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00118604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.096074 0.000122 -0.973402 2 6 0 0.096316 -0.000123 4.673322 3 6 0 0.098038 0.000006 6.175522 4 1 0 -0.924952 0.000053 6.541700 5 1 0 0.629021 -0.879522 6.544442 6 1 0 0.629055 0.879564 6.544330 7 8 0 -0.881189 -0.000058 3.960067 8 8 0 1.350557 -0.000029 4.159654 9 1 0 1.276053 -0.000010 3.185119 10 6 0 -0.098644 -0.000003 -2.475603 11 1 0 0.924139 -0.000029 -2.842359 12 1 0 -0.629851 -0.879572 -2.844112 13 1 0 -0.629854 0.879514 -2.844223 14 8 0 0.881830 0.000079 -0.260702 15 8 0 -1.350030 0.000012 -0.459029 16 1 0 -1.274996 -0.000003 0.515469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.650000 0.000000 3 C 7.151559 1.502202 0.000000 4 H 7.560674 2.129279 1.086552 0.000000 5 H 7.603783 2.134996 1.091611 1.785635 0.000000 6 H 7.603652 2.135025 1.091614 1.785633 1.759086 7 O 4.995549 1.210061 2.422216 2.582005 3.119806 8 O 5.333010 1.355350 2.373295 3.294250 2.642222 9 H 4.379044 1.899085 3.214068 4.013858 3.532314 10 C 1.502203 7.151582 8.653361 9.055084 9.091989 11 H 2.129280 7.561133 9.055640 9.564502 9.432530 12 H 2.135026 7.603457 9.091605 9.431559 9.472577 13 H 2.134999 7.603588 9.091708 9.431653 9.634625 14 O 1.210056 4.996161 6.483774 7.038263 6.866411 15 O 1.355354 5.332255 6.790742 7.013623 7.330677 16 H 1.899103 4.378154 5.824210 6.036389 6.383365 6 7 8 9 10 6 H 0.000000 7 O 3.119774 0.000000 8 O 2.642145 2.240652 0.000000 9 H 3.532217 2.292212 0.977378 0.000000 10 C 9.091885 6.483072 6.791672 5.825252 0.000000 11 H 9.432427 7.037911 7.014985 6.037742 1.086552 12 H 9.634431 6.865389 7.331326 6.384178 1.091614 13 H 9.472580 6.865506 7.331433 6.384278 1.091611 14 O 6.866284 4.574180 4.445138 3.468299 2.422213 15 O 7.330582 4.443897 5.350271 4.491784 2.373297 16 H 6.383276 3.467036 4.491504 3.692544 3.214081 11 12 13 14 15 11 H 0.000000 12 H 1.785633 0.000000 13 H 1.785635 1.759086 0.000000 14 O 2.582003 3.119771 3.119803 0.000000 15 O 3.294253 2.642148 2.642220 2.240654 0.000000 16 H 4.013876 3.532228 3.532320 2.292235 0.977383 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6572927 0.4605297 0.4281126 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 336.5563047301 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.01D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001388 0.000064 -0.000001 Rot= 1.000000 -0.000011 0.000198 -0.000014 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344088535 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124654 -0.000034428 0.009834202 2 6 -0.002125990 0.000036303 -0.009836687 3 6 0.000146823 -0.000010668 -0.000710637 4 1 -0.000018492 -0.000001097 -0.000096123 5 1 -0.000005784 -0.000015621 -0.000067133 6 1 -0.000005914 0.000014213 -0.000074512 7 8 0.002572504 -0.000012805 0.004863742 8 8 0.000084281 -0.000009679 -0.002080588 9 1 -0.000697549 -0.000000592 0.005720333 10 6 -0.000146884 0.000010138 0.000710667 11 1 0.000018575 0.000001043 0.000096142 12 1 0.000005958 -0.000014217 0.000074291 13 1 0.000005831 0.000015553 0.000067303 14 8 -0.002570952 0.000012065 -0.004860026 15 8 -0.000081769 0.000009177 0.002081653 16 1 0.000694709 0.000000614 -0.005722626 ------------------------------------------------------------------- Cartesian Forces: Max 0.009836687 RMS 0.002658406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006464995 RMS 0.001330801 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00627 0.00743 0.00744 0.01677 0.01763 Eigenvalues --- 0.02737 0.03041 0.03345 0.03578 0.03961 Eigenvalues --- 0.06732 0.07026 0.07411 0.07450 0.07553 Eigenvalues --- 0.07565 0.11585 0.11840 0.14868 0.16000 Eigenvalues --- 0.16000 0.16170 0.16288 0.16727 0.22443 Eigenvalues --- 0.23755 0.26703 0.30453 0.33042 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42040 0.45078 0.53043 0.62172 0.86493 Eigenvalues --- 0.897581000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.78109272D-04 EMin= 6.26580451D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00924078 RMS(Int)= 0.00002383 Iteration 2 RMS(Cart)= 0.00003258 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000401 Iteration 1 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.67695 -0.00646 0.00000 0.00000 -0.00000 10.67695 R2 2.83875 -0.00095 0.00000 0.00003 0.00003 2.83878 R3 2.28667 -0.00364 0.00000 -0.00672 -0.00672 2.27996 R4 2.56125 -0.00123 0.00000 -0.00350 -0.00350 2.55775 R5 2.83875 -0.00095 0.00000 0.00003 0.00003 2.83878 R6 2.28668 -0.00364 0.00000 -0.00673 -0.00672 2.27996 R7 2.56124 -0.00123 0.00000 -0.00350 -0.00349 2.55775 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 R10 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R11 6.55175 0.00209 0.00000 0.04678 0.04679 6.59854 R12 1.84698 -0.00356 0.00000 -0.01078 -0.01077 1.83621 R13 6.55414 0.00209 0.00000 0.04690 0.04692 6.60105 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R16 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 R17 1.84699 -0.00356 0.00000 -0.01078 -0.01077 1.83621 A1 2.20230 -0.00038 0.00000 -0.00623 -0.00622 2.19608 A2 1.95835 -0.00065 0.00000 -0.00647 -0.00646 1.95189 A3 2.12253 0.00103 0.00000 0.01269 0.01268 2.13521 A4 2.20230 -0.00038 0.00000 -0.00623 -0.00622 2.19608 A5 1.95836 -0.00065 0.00000 -0.00646 -0.00646 1.95190 A6 2.12252 0.00103 0.00000 0.01269 0.01268 2.13520 A7 1.91339 -0.00011 0.00000 -0.00002 -0.00002 1.91337 A8 1.91606 -0.00006 0.00000 0.00006 0.00006 1.91612 A9 1.91610 -0.00007 0.00000 -0.00004 -0.00004 1.91606 A10 1.92208 0.00008 0.00000 -0.00001 -0.00001 1.92207 A11 1.92208 0.00008 0.00000 0.00000 0.00000 1.92208 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A13 2.31499 -0.00036 0.00000 0.00102 0.00102 2.31601 A14 1.88320 -0.00131 0.00000 -0.00696 -0.00695 1.87625 A15 1.91339 -0.00011 0.00000 -0.00002 -0.00002 1.91337 A16 1.91610 -0.00007 0.00000 -0.00003 -0.00003 1.91607 A17 1.91606 -0.00006 0.00000 0.00006 0.00006 1.91612 A18 1.92208 0.00008 0.00000 0.00000 0.00000 1.92208 A19 1.92208 0.00008 0.00000 -0.00001 -0.00001 1.92207 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31450 -0.00036 0.00000 0.00099 0.00099 2.31549 A22 1.88322 -0.00131 0.00000 -0.00696 -0.00695 1.87626 A23 3.10398 0.00064 0.00000 -0.00675 -0.00675 3.09724 A24 3.10461 0.00064 0.00000 -0.00672 -0.00671 3.09789 A25 3.14159 0.00000 0.00000 0.00003 0.00003 3.14162 A26 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D2 2.11349 -0.00001 0.00000 0.00024 0.00024 2.11373 D3 -2.11370 0.00002 0.00000 0.00026 0.00026 -2.11344 D4 -3.14148 -0.00000 0.00000 -0.00029 -0.00029 3.14142 D5 -1.02787 -0.00002 0.00000 -0.00032 -0.00032 -1.02819 D6 1.02812 0.00001 0.00000 -0.00029 -0.00029 1.02783 D7 -3.14146 -0.00001 0.00000 -0.00030 -0.00030 3.14142 D8 -0.00011 0.00000 0.00000 0.00030 0.00030 0.00019 D9 3.14148 0.00000 0.00000 0.00028 0.00028 -3.14142 D10 0.00010 -0.00000 0.00000 -0.00025 -0.00025 -0.00015 D11 0.00011 -0.00000 0.00000 -0.00028 -0.00028 -0.00017 D12 2.11370 -0.00002 0.00000 -0.00028 -0.00027 2.11343 D13 -2.11349 0.00001 0.00000 -0.00025 -0.00025 -2.11374 D14 3.14147 0.00000 0.00000 0.00030 0.00030 -3.14141 D15 -1.02813 -0.00001 0.00000 0.00031 0.00031 -1.02782 D16 1.02786 0.00002 0.00000 0.00034 0.00033 1.02820 D17 3.14148 0.00001 0.00000 0.00032 0.00032 -3.14139 D18 0.00014 -0.00000 0.00000 -0.00031 -0.00032 -0.00017 D19 -3.14147 -0.00000 0.00000 -0.00029 -0.00030 3.14142 D20 -0.00011 0.00000 0.00000 0.00026 0.00026 0.00015 D21 -0.00014 0.00000 0.00000 0.00029 0.00029 0.00015 D22 0.00009 -0.00000 0.00000 -0.00026 -0.00026 -0.00017 Item Value Threshold Converged? Maximum Force 0.003306 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.034370 0.001800 NO RMS Displacement 0.009249 0.001200 NO Predicted change in Energy=-1.900423D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100883 -0.000172 -0.973235 2 6 0 0.101144 0.000192 4.673151 3 6 0 0.097991 -0.000020 6.175364 4 1 0 -0.926190 -0.000076 6.538199 5 1 0 0.627787 -0.879603 6.545866 6 1 0 0.627768 0.879490 6.546055 7 8 0 -0.875598 0.000125 3.964898 8 8 0 1.358593 0.000044 4.172361 9 1 0 1.287190 0.000030 3.203307 10 6 0 -0.098626 -0.000004 -2.475452 11 1 0 0.925339 0.000042 -2.838897 12 1 0 -0.628623 -0.879525 -2.845803 13 1 0 -0.628643 0.879568 -2.845663 14 8 0 0.876281 -0.000091 -0.265566 15 8 0 -1.358036 -0.000019 -0.471702 16 1 0 -1.286073 0.000018 0.497312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.649999 0.000000 3 C 7.151366 1.502217 0.000000 4 H 7.556638 2.129277 1.086552 0.000000 5 H 7.605343 2.135054 1.091614 1.785629 0.000000 6 H 7.605555 2.135010 1.091610 1.785633 1.759093 7 O 4.998534 1.206503 2.415376 2.573799 3.113758 8 O 5.348573 1.353502 2.366673 3.288986 2.634651 9 H 4.401165 1.888689 3.201144 4.002569 3.518703 10 C 1.502219 7.151394 8.653051 9.051562 9.093160 11 H 2.129278 7.557127 9.052150 9.558143 9.430594 12 H 2.135013 7.605335 9.093017 9.429818 9.475337 13 H 2.135055 7.605160 9.092888 9.429697 9.637122 14 O 1.206501 4.999176 6.487783 7.038475 6.872474 15 O 1.353503 5.347777 6.804668 7.023190 7.345980 16 H 1.888700 4.400227 5.844306 6.051597 6.404811 6 7 8 9 10 6 H 0.000000 7 O 3.113803 0.000000 8 O 2.634759 2.243803 0.000000 9 H 3.518843 2.292962 0.971681 0.000000 10 C 9.093336 6.487048 6.805652 5.845408 0.000000 11 H 9.430764 7.038110 7.024632 6.053030 1.086552 12 H 9.637409 6.871712 7.346924 6.405910 1.091610 13 H 9.475386 6.871546 7.346790 6.405782 1.091614 14 O 6.872671 4.578854 4.464059 3.493126 2.415376 15 O 7.346146 4.462752 5.380278 4.528014 2.366671 16 H 6.404963 3.491796 4.527719 3.734179 3.201150 11 12 13 14 15 11 H 0.000000 12 H 1.785632 0.000000 13 H 1.785629 1.759092 0.000000 14 O 2.573799 3.113802 3.113759 0.000000 15 O 3.288984 2.634754 2.634650 2.243806 0.000000 16 H 4.002579 3.518843 3.518708 2.292981 0.971682 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6418696 0.4593624 0.4270156 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 336.7137902707 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.04D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001988 -0.000081 -0.000001 Rot= 1.000000 0.000013 -0.000286 0.000018 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344279076 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080213 0.000050114 0.002247634 2 6 -0.000080574 -0.000052435 -0.002247749 3 6 -0.000000626 0.000015603 -0.000001121 4 1 -0.000000122 0.000001605 -0.000000061 5 1 -0.000000153 0.000001070 -0.000005454 6 1 0.000000068 0.000001077 0.000005498 7 8 0.000004910 0.000018213 0.000021405 8 8 -0.000002941 0.000014108 0.000002866 9 1 0.000006028 0.000000675 0.000020031 10 6 0.000000723 -0.000014909 0.000001050 11 1 0.000000132 -0.000001536 0.000000003 12 1 -0.000000058 -0.000001020 -0.000005250 13 1 0.000000160 -0.000001032 0.000005218 14 8 -0.000004833 -0.000017392 -0.000021994 15 8 0.000003125 -0.000013412 -0.000002773 16 1 -0.000006054 -0.000000729 -0.000019302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247749 RMS 0.000459300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001628359 RMS 0.000237087 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 66 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.91D-04 DEPred=-1.90D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.36D-02 DXNew= 5.0454D-01 2.2067D-01 Trust test= 1.00D+00 RLast= 7.36D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00629 0.00743 0.00744 0.01689 0.01767 Eigenvalues --- 0.02741 0.03052 0.03347 0.03579 0.03962 Eigenvalues --- 0.06758 0.07053 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11593 0.11840 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22443 Eigenvalues --- 0.23766 0.26712 0.30455 0.33044 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42032 0.45082 0.53087 0.62167 0.86548 Eigenvalues --- 0.897611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.07325213D-08 EMin= 6.29167310D-03 Quartic linear search produced a step of 0.00567. Iteration 1 RMS(Cart)= 0.00026038 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.67695 -0.00163 -0.00000 0.00000 0.00000 10.67695 R2 2.83878 -0.00000 0.00000 0.00001 0.00001 2.83880 R3 2.27996 -0.00019 -0.00004 0.00000 -0.00004 2.27992 R4 2.55775 -0.00011 -0.00002 -0.00000 -0.00002 2.55773 R5 2.83878 -0.00000 0.00000 0.00001 0.00001 2.83879 R6 2.27996 -0.00019 -0.00004 0.00000 -0.00004 2.27992 R7 2.55775 -0.00011 -0.00002 -0.00000 -0.00002 2.55773 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R10 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R11 6.59854 -0.00029 0.00027 0.00015 0.00041 6.59895 R12 1.83621 -0.00031 -0.00006 0.00001 -0.00005 1.83616 R13 6.60105 -0.00029 0.00027 0.00016 0.00042 6.60147 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R17 1.83621 -0.00031 -0.00006 0.00001 -0.00005 1.83617 A1 2.19608 -0.00019 -0.00004 -0.00002 -0.00005 2.19603 A2 1.95189 -0.00018 -0.00004 -0.00001 -0.00004 1.95185 A3 2.13521 0.00037 0.00007 0.00003 0.00010 2.13531 A4 2.19608 -0.00019 -0.00004 -0.00002 -0.00005 2.19603 A5 1.95190 -0.00018 -0.00004 -0.00001 -0.00004 1.95186 A6 2.13520 0.00037 0.00007 0.00003 0.00010 2.13530 A7 1.91337 -0.00000 -0.00000 0.00000 0.00000 1.91337 A8 1.91612 -0.00001 0.00000 -0.00005 -0.00005 1.91607 A9 1.91606 0.00001 -0.00000 0.00006 0.00006 1.91613 A10 1.92207 0.00000 -0.00000 0.00001 0.00001 1.92208 A11 1.92208 -0.00000 0.00000 -0.00002 -0.00002 1.92206 A12 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31601 -0.00000 0.00001 0.00019 0.00020 2.31621 A14 1.87625 -0.00019 -0.00004 0.00002 -0.00002 1.87623 A15 1.91337 0.00000 -0.00000 0.00000 0.00000 1.91337 A16 1.91607 0.00001 -0.00000 0.00006 0.00006 1.91613 A17 1.91612 -0.00001 0.00000 -0.00005 -0.00005 1.91607 A18 1.92208 -0.00000 0.00000 -0.00001 -0.00001 1.92206 A19 1.92207 0.00000 -0.00000 0.00001 0.00001 1.92208 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31549 -0.00000 0.00001 0.00019 0.00020 2.31569 A22 1.87626 -0.00019 -0.00004 0.00002 -0.00002 1.87624 A23 3.09724 -0.00018 -0.00004 -0.00024 -0.00028 3.09696 A24 3.09789 -0.00018 -0.00004 -0.00023 -0.00027 3.09762 A25 3.14162 -0.00000 0.00000 -0.00004 -0.00004 3.14158 A26 3.14158 -0.00000 -0.00000 0.00001 0.00001 3.14159 D1 0.00016 -0.00001 0.00000 -0.00033 -0.00033 -0.00017 D2 2.11373 -0.00001 0.00000 -0.00031 -0.00031 2.11342 D3 -2.11344 -0.00001 0.00000 -0.00031 -0.00031 -2.11374 D4 3.14142 0.00001 -0.00000 0.00036 0.00036 -3.14141 D5 -1.02819 0.00001 -0.00000 0.00038 0.00038 -1.02781 D6 1.02783 0.00001 -0.00000 0.00038 0.00038 1.02821 D7 3.14142 0.00001 -0.00000 0.00038 0.00038 -3.14138 D8 0.00019 -0.00001 0.00000 -0.00038 -0.00037 -0.00018 D9 -3.14142 -0.00001 0.00000 -0.00036 -0.00035 3.14141 D10 -0.00015 0.00000 -0.00000 0.00031 0.00031 0.00016 D11 -0.00017 0.00001 -0.00000 0.00035 0.00034 0.00018 D12 2.11343 0.00001 -0.00000 0.00032 0.00032 2.11375 D13 -2.11374 0.00001 -0.00000 0.00032 0.00032 -2.11342 D14 -3.14141 -0.00001 0.00000 -0.00038 -0.00038 3.14140 D15 -1.02782 -0.00001 0.00000 -0.00040 -0.00040 -1.02822 D16 1.02820 -0.00001 0.00000 -0.00040 -0.00040 1.02780 D17 -3.14139 -0.00001 0.00000 -0.00040 -0.00040 3.14139 D18 -0.00017 0.00001 -0.00000 0.00039 0.00039 0.00022 D19 3.14142 0.00001 -0.00000 0.00037 0.00037 -3.14140 D20 0.00015 -0.00000 0.00000 -0.00032 -0.00032 -0.00017 D21 0.00015 -0.00000 0.00000 -0.00036 -0.00036 -0.00020 D22 -0.00017 0.00000 -0.00000 0.00032 0.00032 0.00015 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000741 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-3.421660D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.65 -DE/DX = -0.0016 ! ! R2 R(1,10) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2065 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3535 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2065 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3535 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.4918 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9717 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.4931 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9717 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8262 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8353 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3384 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.8263 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8356 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3381 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6279 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7856 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7824 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1264 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.127 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3619 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.6975 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.5012 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6279 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7825 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7856 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.127 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1264 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3619 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.6679 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.502 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.4586 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.4963 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0013 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9995 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.009 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1078 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.091 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0098 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9111 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8902 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0098 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0109 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0097 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0083 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0095 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0905 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1082 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0102 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8898 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9115 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0117 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0099 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0101 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0088 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0088 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0096 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00898550 RMS(Int)= 0.00368080 Iteration 2 RMS(Cart)= 0.00002363 RMS(Int)= 0.00368079 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00368079 Iteration 1 RMS(Cart)= 0.00245880 RMS(Int)= 0.00100910 Iteration 2 RMS(Cart)= 0.00067384 RMS(Int)= 0.00110498 Iteration 3 RMS(Cart)= 0.00018477 RMS(Int)= 0.00116076 Iteration 4 RMS(Cart)= 0.00005067 RMS(Int)= 0.00117786 Iteration 5 RMS(Cart)= 0.00001390 RMS(Int)= 0.00118267 Iteration 6 RMS(Cart)= 0.00000381 RMS(Int)= 0.00118400 Iteration 7 RMS(Cart)= 0.00000105 RMS(Int)= 0.00118437 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00118447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098155 0.000195 -0.988342 2 6 0 0.098415 -0.000199 4.688256 3 6 0 0.099135 0.000011 6.190480 4 1 0 -0.924107 0.000082 6.555956 5 1 0 0.629853 -0.879504 6.559809 6 1 0 0.629898 0.879584 6.559623 7 8 0 -0.878492 -0.000105 3.974319 8 8 0 1.353154 -0.000046 4.175575 9 1 0 1.279147 -0.000018 3.201068 10 6 0 -0.099771 -0.000004 -2.490567 11 1 0 0.923253 -0.000049 -2.856653 12 1 0 -0.630732 -0.879587 -2.859400 13 1 0 -0.630730 0.879501 -2.859575 14 8 0 0.879173 0.000125 -0.274991 15 8 0 -1.352595 0.000021 -0.474917 16 1 0 -1.278028 -0.000006 0.499552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.680000 0.000000 3 C 7.181532 1.502224 0.000000 4 H 7.589376 2.129285 1.086552 0.000000 5 H 7.634032 2.135021 1.091611 1.785631 0.000000 6 H 7.633817 2.135066 1.091615 1.785627 1.759088 7 O 5.023637 1.209980 2.422214 2.582040 3.119809 8 O 5.363985 1.355438 2.373269 3.294257 2.642193 9 H 4.410002 1.898909 3.213878 4.013677 3.532170 10 C 1.502226 7.181557 8.683325 9.084003 9.122235 11 H 2.129287 7.589862 9.084590 9.592182 9.461992 12 H 2.135067 7.633615 9.121771 9.460910 9.503187 13 H 2.135025 7.633824 9.121935 9.461061 9.664780 14 O 1.209975 5.024281 6.512355 7.064960 6.895680 15 O 1.355443 5.363187 6.821659 7.043918 7.361456 16 H 1.898928 4.409063 5.855189 6.066737 6.414066 6 7 8 9 10 6 H 0.000000 7 O 3.119758 0.000000 8 O 2.642070 2.240703 0.000000 9 H 3.532013 2.292013 0.977313 0.000000 10 C 9.122063 6.511617 6.822642 5.856289 0.000000 11 H 9.461822 7.064592 7.045357 6.068167 1.086552 12 H 9.664464 6.894533 7.362083 6.414870 1.091615 13 H 9.503183 6.894723 7.362251 6.415028 1.091611 14 O 6.895473 4.598481 4.475735 3.498995 2.422211 15 O 7.361295 4.474424 5.380349 4.520944 2.373271 16 H 6.413916 3.497661 4.520649 3.719857 3.213892 11 12 13 14 15 11 H 0.000000 12 H 1.785627 0.000000 13 H 1.785631 1.759088 0.000000 14 O 2.582038 3.119756 3.119805 0.000000 15 O 3.294260 2.642074 2.642191 2.240705 0.000000 16 H 4.013695 3.532026 3.532175 2.292037 0.977317 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6566618 0.4561795 0.4243473 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 336.0497543329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.07D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001398 0.000103 -0.000001 Rot= 1.000000 -0.000016 0.000200 -0.000023 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343966354 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124723 -0.000054598 0.009744393 2 6 -0.002126120 0.000057376 -0.009746992 3 6 0.000146608 -0.000016854 -0.000710054 4 1 -0.000018365 -0.000001727 -0.000095978 5 1 -0.000005678 -0.000016056 -0.000065001 6 1 -0.000005926 0.000013779 -0.000076640 7 8 0.002572522 -0.000020194 0.004866514 8 8 0.000089127 -0.000015239 -0.002081336 9 1 -0.000701249 -0.000000996 0.005715430 10 6 -0.000146683 0.000016055 0.000710092 11 1 0.000018450 0.000001646 0.000096008 12 1 0.000005970 -0.000013803 0.000076325 13 1 0.000005726 0.000015969 0.000065261 14 8 -0.002570894 0.000019125 -0.004862538 15 8 -0.000086485 0.000014465 0.002082419 16 1 0.000698274 0.000001051 -0.005717901 ------------------------------------------------------------------- Cartesian Forces: Max 0.009746992 RMS 0.002644452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006396882 RMS 0.001323822 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00624 0.00743 0.00744 0.01677 0.01761 Eigenvalues --- 0.02739 0.03041 0.03339 0.03578 0.03961 Eigenvalues --- 0.06748 0.07037 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11590 0.11840 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22444 Eigenvalues --- 0.23759 0.26706 0.30454 0.33043 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42045 0.45078 0.53058 0.62179 0.86499 Eigenvalues --- 0.897621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.77319724D-04 EMin= 6.23693283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00924657 RMS(Int)= 0.00002376 Iteration 2 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.73364 -0.00640 0.00000 0.00000 -0.00000 10.73364 R2 2.83880 -0.00095 0.00000 0.00003 0.00003 2.83882 R3 2.28652 -0.00364 0.00000 -0.00672 -0.00671 2.27981 R4 2.56142 -0.00123 0.00000 -0.00349 -0.00349 2.55793 R5 2.83879 -0.00095 0.00000 0.00003 0.00003 2.83882 R6 2.28653 -0.00364 0.00000 -0.00673 -0.00672 2.27981 R7 2.56141 -0.00123 0.00000 -0.00348 -0.00348 2.55793 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R10 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R11 6.60962 0.00210 0.00000 0.04675 0.04676 6.65638 R12 1.84685 -0.00355 0.00000 -0.01076 -0.01075 1.83611 R13 6.61214 0.00210 0.00000 0.04688 0.04689 6.65903 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R17 1.84686 -0.00355 0.00000 -0.01076 -0.01075 1.83611 A1 2.20238 -0.00037 0.00000 -0.00623 -0.00622 2.19616 A2 1.95821 -0.00064 0.00000 -0.00645 -0.00645 1.95176 A3 2.12260 0.00102 0.00000 0.01268 0.01267 2.13526 A4 2.20238 -0.00037 0.00000 -0.00623 -0.00622 2.19617 A5 1.95821 -0.00064 0.00000 -0.00645 -0.00645 1.95177 A6 2.12259 0.00102 0.00000 0.01268 0.01266 2.13526 A7 1.91337 -0.00011 0.00000 -0.00002 -0.00002 1.91335 A8 1.91607 -0.00005 0.00000 0.00002 0.00002 1.91609 A9 1.91613 -0.00007 0.00000 -0.00000 -0.00000 1.91613 A10 1.92208 0.00008 0.00000 -0.00001 -0.00001 1.92207 A11 1.92206 0.00008 0.00000 -0.00000 -0.00000 1.92206 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A13 2.31638 -0.00036 0.00000 0.00101 0.00101 2.31740 A14 1.88289 -0.00130 0.00000 -0.00695 -0.00694 1.87595 A15 1.91337 -0.00011 0.00000 -0.00002 -0.00002 1.91335 A16 1.91613 -0.00007 0.00000 -0.00000 -0.00000 1.91613 A17 1.91607 -0.00005 0.00000 0.00002 0.00002 1.91609 A18 1.92206 0.00008 0.00000 -0.00000 -0.00000 1.92206 A19 1.92208 0.00008 0.00000 -0.00001 -0.00001 1.92207 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31587 -0.00037 0.00000 0.00098 0.00098 2.31685 A22 1.88291 -0.00130 0.00000 -0.00695 -0.00694 1.87597 A23 3.10283 0.00065 0.00000 -0.00675 -0.00674 3.09609 A24 3.10349 0.00065 0.00000 -0.00671 -0.00671 3.09678 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 A26 3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14157 D1 -0.00017 0.00001 0.00000 0.00007 0.00007 -0.00010 D2 2.11342 -0.00001 0.00000 0.00005 0.00005 2.11347 D3 -2.11375 0.00002 0.00000 0.00008 0.00008 -2.11367 D4 -3.14140 -0.00001 0.00000 -0.00007 -0.00007 -3.14148 D5 -1.02781 -0.00002 0.00000 -0.00009 -0.00009 -1.02790 D6 1.02821 0.00000 0.00000 -0.00006 -0.00006 1.02814 D7 -3.14138 -0.00001 0.00000 -0.00007 -0.00007 -3.14145 D8 -0.00018 0.00001 0.00000 0.00008 0.00008 -0.00010 D9 3.14141 0.00001 0.00000 0.00007 0.00007 3.14148 D10 0.00016 -0.00000 0.00000 -0.00006 -0.00006 0.00010 D11 0.00018 -0.00001 0.00000 -0.00007 -0.00007 0.00011 D12 2.11375 -0.00002 0.00000 -0.00008 -0.00008 2.11367 D13 -2.11342 0.00001 0.00000 -0.00005 -0.00005 -2.11347 D14 3.14139 0.00001 0.00000 0.00008 0.00008 3.14147 D15 -1.02822 -0.00000 0.00000 0.00007 0.00007 -1.02815 D16 1.02780 0.00002 0.00000 0.00009 0.00009 1.02789 D17 3.14140 0.00001 0.00000 0.00008 0.00008 3.14147 D18 0.00021 -0.00001 0.00000 -0.00008 -0.00008 0.00013 D19 -3.14140 -0.00001 0.00000 -0.00007 -0.00007 -3.14147 D20 -0.00017 0.00000 0.00000 0.00007 0.00007 -0.00010 D21 -0.00020 0.00001 0.00000 0.00009 0.00008 -0.00012 D22 0.00015 -0.00001 0.00000 -0.00006 -0.00006 0.00009 Item Value Threshold Converged? Maximum Force 0.003301 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.034364 0.001800 NO RMS Displacement 0.009255 0.001200 NO Predicted change in Energy=-1.896452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102975 0.000127 -0.988172 2 6 0 0.103254 -0.000122 4.688082 3 6 0 0.099071 -0.000000 6.190314 4 1 0 -0.925365 0.000039 6.552428 5 1 0 0.628578 -0.879530 6.561345 6 1 0 0.628602 0.879564 6.561238 7 8 0 -0.872880 -0.000063 3.979125 8 8 0 1.361201 -0.000021 4.188288 9 1 0 1.290309 0.000005 3.219253 10 6 0 -0.099737 -0.000011 -2.490408 11 1 0 0.924472 -0.000044 -2.853167 12 1 0 -0.629493 -0.879584 -2.860990 13 1 0 -0.629486 0.879510 -2.861117 14 8 0 0.873605 0.000089 -0.279831 15 8 0 -1.360610 0.000026 -0.487594 16 1 0 -1.289128 0.000015 0.481400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.679999 0.000000 3 C 7.181329 1.502238 0.000000 4 H 7.585313 2.129283 1.086553 0.000000 5 H 7.635717 2.135050 1.091611 1.785627 0.000000 6 H 7.635588 2.135076 1.091614 1.785625 1.759094 7 O 5.026609 1.206424 2.415377 2.573838 3.113791 8 O 5.379550 1.353597 2.366659 3.289003 2.634704 9 H 4.432117 1.888534 3.200977 4.002408 3.518671 10 C 1.502240 7.181360 8.682998 9.080449 9.123499 11 H 2.129284 7.585831 9.081070 9.585777 9.460131 12 H 2.135078 7.635369 9.123079 9.459055 9.505952 13 H 2.135053 7.635513 9.123197 9.459167 9.667457 14 O 1.206422 5.027286 6.516340 7.065130 6.901845 15 O 1.353597 5.378710 6.835578 7.053464 7.376857 16 H 1.888545 4.431129 5.875270 6.081916 6.435598 6 7 8 9 10 6 H 0.000000 7 O 3.113760 0.000000 8 O 2.634627 2.243851 0.000000 9 H 3.518571 2.292770 0.971625 0.000000 10 C 9.123400 6.515567 6.836617 5.876432 0.000000 11 H 9.460035 7.064750 7.054986 6.083430 1.086553 12 H 9.667253 6.900722 7.377589 6.436510 1.091614 13 H 9.505974 6.900855 7.377704 6.436617 1.091611 14 O 6.901719 4.603143 4.494646 3.523809 2.415377 15 O 7.376760 4.493268 5.410373 4.557201 2.366657 16 H 6.435505 3.522406 4.556892 3.761560 3.200984 11 12 13 14 15 11 H 0.000000 12 H 1.785625 0.000000 13 H 1.785627 1.759094 0.000000 14 O 2.573838 3.113760 3.113791 0.000000 15 O 3.289002 2.634626 2.634700 2.243854 0.000000 16 H 4.002419 3.518577 3.518673 2.292790 0.971627 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6412499 0.4550276 0.4232638 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 336.2095368056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.09D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001987 -0.000015 -0.000001 Rot= 1.000000 0.000003 -0.000286 0.000004 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344156495 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078520 -0.000033531 0.002164041 2 6 -0.000078896 0.000035025 -0.002164037 3 6 -0.000000691 -0.000010432 -0.000000954 4 1 -0.000000124 -0.000001049 -0.000000047 5 1 0.000000033 -0.000000685 0.000003525 6 1 -0.000000126 -0.000000689 -0.000003528 7 8 0.000004890 -0.000012196 0.000021080 8 8 -0.000002751 -0.000009372 0.000002461 9 1 0.000005684 -0.000000545 0.000019781 10 6 0.000000743 0.000010001 0.000000920 11 1 0.000000128 0.000001006 0.000000021 12 1 0.000000128 0.000000664 0.000003383 13 1 -0.000000028 0.000000652 -0.000003375 14 8 -0.000004778 0.000011656 -0.000021661 15 8 0.000002890 0.000008983 -0.000002433 16 1 -0.000005622 0.000000511 -0.000019178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164041 RMS 0.000442140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568068 RMS 0.000228257 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 67 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-04 DEPred=-1.90D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 5.0454D-01 2.2048D-01 Trust test= 1.00D+00 RLast= 7.35D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00626 0.00743 0.00744 0.01689 0.01765 Eigenvalues --- 0.02743 0.03052 0.03342 0.03579 0.03962 Eigenvalues --- 0.06773 0.07064 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11598 0.11841 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22443 Eigenvalues --- 0.23770 0.26715 0.30457 0.33045 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42037 0.45082 0.53102 0.62174 0.86553 Eigenvalues --- 0.897651000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.13300593D-08 EMin= 6.26295652D-03 Quartic linear search produced a step of 0.00567. Iteration 1 RMS(Cart)= 0.00021582 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.73364 -0.00157 -0.00000 0.00000 0.00000 10.73364 R2 2.83882 -0.00000 0.00000 0.00001 0.00001 2.83884 R3 2.27981 -0.00019 -0.00004 0.00000 -0.00003 2.27977 R4 2.55793 -0.00010 -0.00002 -0.00000 -0.00002 2.55791 R5 2.83882 -0.00000 0.00000 0.00001 0.00001 2.83883 R6 2.27981 -0.00019 -0.00004 0.00000 -0.00003 2.27978 R7 2.55793 -0.00010 -0.00002 -0.00000 -0.00002 2.55791 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 R10 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R11 6.65638 -0.00028 0.00026 0.00013 0.00039 6.65678 R12 1.83611 -0.00030 -0.00006 0.00001 -0.00005 1.83606 R13 6.65903 -0.00028 0.00027 0.00014 0.00041 6.65944 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 R17 1.83611 -0.00030 -0.00006 0.00002 -0.00005 1.83606 A1 2.19616 -0.00018 -0.00004 -0.00002 -0.00005 2.19611 A2 1.95176 -0.00018 -0.00004 -0.00001 -0.00004 1.95172 A3 2.13526 0.00036 0.00007 0.00002 0.00009 2.13535 A4 2.19617 -0.00018 -0.00004 -0.00002 -0.00005 2.19611 A5 1.95177 -0.00018 -0.00004 -0.00001 -0.00004 1.95172 A6 2.13526 0.00036 0.00007 0.00002 0.00009 2.13535 A7 1.91335 -0.00000 -0.00000 0.00000 0.00000 1.91335 A8 1.91609 0.00001 0.00000 0.00004 0.00004 1.91613 A9 1.91613 -0.00001 -0.00000 -0.00003 -0.00003 1.91610 A10 1.92207 -0.00000 -0.00000 -0.00001 -0.00001 1.92206 A11 1.92206 0.00000 -0.00000 0.00000 0.00000 1.92207 A12 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31740 0.00000 0.00001 0.00018 0.00019 2.31758 A14 1.87595 -0.00019 -0.00004 0.00002 -0.00002 1.87593 A15 1.91335 0.00000 -0.00000 0.00000 0.00000 1.91335 A16 1.91613 -0.00001 -0.00000 -0.00003 -0.00003 1.91610 A17 1.91609 0.00001 0.00000 0.00004 0.00004 1.91613 A18 1.92206 0.00000 -0.00000 0.00000 0.00000 1.92207 A19 1.92207 -0.00000 -0.00000 -0.00001 -0.00001 1.92206 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31685 0.00000 0.00001 0.00018 0.00019 2.31704 A22 1.87597 -0.00019 -0.00004 0.00002 -0.00002 1.87595 A23 3.09609 -0.00017 -0.00004 -0.00023 -0.00026 3.09582 A24 3.09678 -0.00017 -0.00004 -0.00022 -0.00026 3.09652 A25 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 A26 3.14157 0.00000 -0.00000 0.00002 0.00002 3.14159 D1 -0.00010 0.00000 0.00000 0.00022 0.00022 0.00011 D2 2.11347 0.00000 0.00000 0.00021 0.00021 2.11368 D3 -2.11367 0.00000 0.00000 0.00020 0.00020 -2.11347 D4 -3.14148 -0.00000 -0.00000 -0.00024 -0.00024 3.14147 D5 -1.02790 -0.00000 -0.00000 -0.00025 -0.00025 -1.02815 D6 1.02814 -0.00000 -0.00000 -0.00026 -0.00026 1.02789 D7 -3.14145 -0.00001 -0.00000 -0.00025 -0.00026 3.14148 D8 -0.00010 0.00000 0.00000 0.00025 0.00025 0.00015 D9 3.14148 0.00000 0.00000 0.00024 0.00024 -3.14147 D10 0.00010 -0.00000 -0.00000 -0.00020 -0.00020 -0.00010 D11 0.00011 -0.00000 -0.00000 -0.00023 -0.00023 -0.00012 D12 2.11367 -0.00000 -0.00000 -0.00021 -0.00021 2.11346 D13 -2.11347 -0.00000 -0.00000 -0.00021 -0.00021 -2.11368 D14 3.14147 0.00000 0.00000 0.00025 0.00025 -3.14146 D15 -1.02815 0.00000 0.00000 0.00027 0.00027 -1.02788 D16 1.02789 0.00000 0.00000 0.00026 0.00026 1.02816 D17 3.14147 0.00001 0.00000 0.00026 0.00026 -3.14145 D18 0.00013 -0.00000 -0.00000 -0.00026 -0.00026 -0.00013 D19 -3.14147 -0.00001 -0.00000 -0.00025 -0.00025 3.14146 D20 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00011 D21 -0.00012 0.00000 0.00000 0.00022 0.00022 0.00010 D22 0.00009 -0.00000 -0.00000 -0.00023 -0.00023 -0.00014 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000607 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-1.958044D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.68 -DE/DX = -0.0016 ! ! R2 R(1,10) 1.5022 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2064 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3536 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2064 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3536 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.5224 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9716 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.5238 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9716 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8309 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8276 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3415 -DE/DX = 0.0004 ! ! A4 A(3,2,7) 125.831 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8279 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3411 -DE/DX = 0.0004 ! ! A7 A(2,3,4) 109.6268 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.784 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.786 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1264 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.126 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.362 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.7771 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4842 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6268 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.786 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7841 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.126 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1264 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.362 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.7458 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.4851 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.3928 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.4324 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0001 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0931 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1043 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0067 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8942 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9084 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.008 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.006 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0067 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0055 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0062 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1046 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0929 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.007 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9087 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8939 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0069 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0077 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.007 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0057 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0068 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0052 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00899981 RMS(Int)= 0.00367938 Iteration 2 RMS(Cart)= 0.00002385 RMS(Int)= 0.00367937 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00367937 Iteration 1 RMS(Cart)= 0.00246077 RMS(Int)= 0.00100794 Iteration 2 RMS(Cart)= 0.00067386 RMS(Int)= 0.00110366 Iteration 3 RMS(Cart)= 0.00018464 RMS(Int)= 0.00115931 Iteration 4 RMS(Cart)= 0.00005060 RMS(Int)= 0.00117636 Iteration 5 RMS(Cart)= 0.00001387 RMS(Int)= 0.00118115 Iteration 6 RMS(Cart)= 0.00000380 RMS(Int)= 0.00118248 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00118284 Iteration 8 RMS(Cart)= 0.00000029 RMS(Int)= 0.00118294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.100218 -0.000124 -1.003281 2 6 0 0.100496 0.000135 4.703190 3 6 0 0.100234 -0.000007 6.205435 4 1 0 -0.923253 -0.000038 6.570225 5 1 0 0.630721 -0.879579 6.574973 6 1 0 0.630719 0.879510 6.575098 7 8 0 -0.875825 0.000088 3.988581 8 8 0 1.355720 0.000017 4.191469 9 1 0 1.282200 -0.000002 3.216985 10 6 0 -0.100901 0.000003 -2.505528 11 1 0 0.922357 0.000046 -2.870962 12 1 0 -0.631605 -0.879526 -2.874850 13 1 0 -0.631634 0.879564 -2.874741 14 8 0 0.876549 -0.000060 -0.289291 15 8 0 -1.355126 -0.000026 -0.490775 16 1 0 -1.281015 0.000000 0.483668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.710000 0.000000 3 C 7.211503 1.502245 0.000000 4 H 7.618096 2.129291 1.086553 0.000000 5 H 7.664049 2.135090 1.091615 1.785623 0.000000 6 H 7.664193 2.135060 1.091612 1.785626 1.759090 7 O 5.051758 1.209904 2.422217 2.582079 3.119763 8 O 5.394922 1.355524 2.373248 3.294267 2.642045 9 H 4.440915 1.898744 3.213702 4.013507 3.531878 10 C 1.502247 7.211531 8.713285 9.112934 9.152291 11 H 2.129293 7.618610 9.113554 9.619890 9.491284 12 H 2.135062 7.663972 9.152088 9.490416 9.533762 13 H 2.135091 7.663840 9.151988 9.490318 9.694597 14 O 1.209899 5.052437 6.540958 7.091703 6.924746 15 O 1.355529 5.394080 6.852540 7.074195 7.392022 16 H 1.898763 4.439925 5.886125 6.097062 6.444563 6 7 8 9 10 6 H 0.000000 7 O 3.119797 0.000000 8 O 2.642125 2.240749 0.000000 9 H 3.531982 2.291819 0.977253 0.000000 10 C 9.152408 6.540181 6.853577 5.887285 0.000000 11 H 9.491394 7.091318 7.075714 6.098572 1.086553 12 H 9.694802 6.923876 7.392964 6.445670 1.091612 13 H 9.533782 6.923749 7.392868 6.445582 1.091615 14 O 6.924877 4.622879 4.506308 3.529663 2.422213 15 O 7.392140 4.504926 5.410369 4.550052 2.373249 16 H 6.444671 3.528257 4.549742 3.747144 3.213715 11 12 13 14 15 11 H 0.000000 12 H 1.785626 0.000000 13 H 1.785623 1.759090 0.000000 14 O 2.582077 3.119792 3.119760 0.000000 15 O 3.294270 2.642124 2.642047 2.240752 0.000000 16 H 4.013525 3.531989 3.531889 2.291844 0.977257 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6560576 0.4518902 0.4206299 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 335.5487454524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.12D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001411 -0.000078 -0.000001 Rot= 1.000000 0.000011 0.000202 0.000015 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343848626 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125395 0.000036395 0.009661677 2 6 -0.002126859 -0.000037727 -0.009664565 3 6 0.000146394 0.000011164 -0.000710105 4 1 -0.000018231 0.000001154 -0.000095867 5 1 -0.000005803 -0.000014197 -0.000074592 6 1 -0.000005677 0.000015669 -0.000066897 7 8 0.002573176 0.000013186 0.004870599 8 8 0.000094077 0.000009905 -0.002082798 9 1 -0.000705388 0.000000798 0.005712345 10 6 -0.000146425 -0.000010732 0.000710105 11 1 0.000018325 -0.000001112 0.000095871 12 1 0.000005730 -0.000015606 0.000067006 13 1 0.000005855 0.000014186 0.000074431 14 8 -0.002571547 -0.000012795 -0.004866303 15 8 -0.000091236 -0.000009524 0.002083915 16 1 0.000702214 -0.000000763 -0.005714824 ------------------------------------------------------------------- Cartesian Forces: Max 0.009664565 RMS 0.002631952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006333907 RMS 0.001317612 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00621 0.00743 0.00744 0.01677 0.01759 Eigenvalues --- 0.02741 0.03041 0.03333 0.03579 0.03961 Eigenvalues --- 0.06763 0.07049 0.07411 0.07450 0.07553 Eigenvalues --- 0.07566 0.11595 0.11841 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22445 Eigenvalues --- 0.23763 0.26709 0.30456 0.33043 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35249 Eigenvalues --- 0.42050 0.45078 0.53073 0.62185 0.86504 Eigenvalues --- 0.897671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.76708877D-04 EMin= 6.20846283D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00924770 RMS(Int)= 0.00002378 Iteration 2 RMS(Cart)= 0.00003246 RMS(Int)= 0.00000399 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000399 Iteration 1 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.79034 -0.00633 0.00000 0.00000 -0.00000 10.79033 R2 2.83884 -0.00095 0.00000 0.00002 0.00002 2.83886 R3 2.28638 -0.00363 0.00000 -0.00672 -0.00671 2.27967 R4 2.56158 -0.00122 0.00000 -0.00348 -0.00348 2.55810 R5 2.83883 -0.00095 0.00000 0.00002 0.00002 2.83885 R6 2.28639 -0.00364 0.00000 -0.00672 -0.00672 2.27967 R7 2.56157 -0.00122 0.00000 -0.00347 -0.00347 2.55810 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R10 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 R11 6.66744 0.00211 0.00000 0.04672 0.04673 6.71417 R12 1.84674 -0.00353 0.00000 -0.01074 -0.01073 1.83601 R13 6.67010 0.00210 0.00000 0.04685 0.04686 6.71696 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06284 R17 1.84675 -0.00354 0.00000 -0.01075 -0.01074 1.83601 A1 2.20246 -0.00037 0.00000 -0.00622 -0.00622 2.19625 A2 1.95807 -0.00064 0.00000 -0.00644 -0.00644 1.95163 A3 2.12265 0.00100 0.00000 0.01266 0.01265 2.13530 A4 2.20246 -0.00037 0.00000 -0.00622 -0.00622 2.19625 A5 1.95807 -0.00063 0.00000 -0.00644 -0.00643 1.95164 A6 2.12265 0.00100 0.00000 0.01266 0.01265 2.13530 A7 1.91335 -0.00011 0.00000 -0.00002 -0.00002 1.91333 A8 1.91613 -0.00007 0.00000 -0.00004 -0.00004 1.91609 A9 1.91610 -0.00006 0.00000 0.00006 0.00006 1.91616 A10 1.92206 0.00008 0.00000 0.00001 0.00001 1.92206 A11 1.92207 0.00008 0.00000 -0.00002 -0.00002 1.92205 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A13 2.31773 -0.00037 0.00000 0.00099 0.00099 2.31873 A14 1.88260 -0.00130 0.00000 -0.00694 -0.00693 1.87567 A15 1.91335 -0.00011 0.00000 -0.00002 -0.00002 1.91333 A16 1.91610 -0.00006 0.00000 0.00006 0.00006 1.91616 A17 1.91613 -0.00007 0.00000 -0.00004 -0.00004 1.91610 A18 1.92207 0.00008 0.00000 -0.00001 -0.00001 1.92205 A19 1.92206 0.00008 0.00000 0.00000 0.00000 1.92206 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31719 -0.00037 0.00000 0.00096 0.00096 2.31815 A22 1.88262 -0.00129 0.00000 -0.00694 -0.00693 1.87568 A23 3.10171 0.00066 0.00000 -0.00672 -0.00672 3.09500 A24 3.10241 0.00066 0.00000 -0.00669 -0.00668 3.09572 A25 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 A26 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14157 D1 0.00011 -0.00000 0.00000 -0.00030 -0.00030 -0.00018 D2 2.11368 -0.00002 0.00000 -0.00029 -0.00029 2.11339 D3 -2.11347 0.00001 0.00000 -0.00027 -0.00026 -2.11373 D4 3.14147 0.00000 0.00000 0.00032 0.00032 -3.14140 D5 -1.02815 -0.00001 0.00000 0.00033 0.00033 -1.02782 D6 1.02789 0.00002 0.00000 0.00035 0.00035 1.02824 D7 3.14148 0.00001 0.00000 0.00034 0.00034 -3.14137 D8 0.00014 -0.00000 0.00000 -0.00033 -0.00034 -0.00019 D9 -3.14147 -0.00001 0.00000 -0.00032 -0.00032 3.14140 D10 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00017 D11 -0.00012 0.00001 0.00000 0.00031 0.00031 0.00019 D12 2.11346 -0.00001 0.00000 0.00028 0.00028 2.11374 D13 -2.11369 0.00002 0.00000 0.00030 0.00030 -2.11338 D14 -3.14146 -0.00000 0.00000 -0.00034 -0.00034 3.14139 D15 -1.02788 -0.00002 0.00000 -0.00037 -0.00037 -1.02825 D16 1.02816 0.00001 0.00000 -0.00034 -0.00034 1.02781 D17 -3.14145 -0.00001 0.00000 -0.00035 -0.00035 3.14138 D18 -0.00013 0.00000 0.00000 0.00035 0.00035 0.00023 D19 3.14146 0.00001 0.00000 0.00033 0.00033 -3.14139 D20 0.00011 -0.00000 0.00000 -0.00028 -0.00028 -0.00018 D21 0.00010 -0.00000 0.00000 -0.00030 -0.00030 -0.00020 D22 -0.00014 0.00000 0.00000 0.00031 0.00031 0.00017 Item Value Threshold Converged? Maximum Force 0.003298 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.034347 0.001800 NO RMS Displacement 0.009256 0.001200 NO Predicted change in Energy=-1.893382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105041 0.000210 -1.003109 2 6 0 0.105339 -0.000208 4.703013 3 6 0 0.100156 0.000005 6.205261 4 1 0 -0.924528 0.000069 6.566676 5 1 0 0.629399 -0.879512 6.576699 6 1 0 0.629433 0.879584 6.576516 7 8 0 -0.870205 -0.000111 3.993370 8 8 0 1.363765 -0.000037 4.204181 9 1 0 1.293367 0.000000 3.235161 10 6 0 -0.100853 -0.000014 -2.505362 11 1 0 0.923591 -0.000071 -2.867456 12 1 0 -0.630366 -0.879602 -2.876260 13 1 0 -0.630350 0.879494 -2.876457 14 8 0 0.870972 0.000135 -0.294115 15 8 0 -1.363140 0.000040 -0.503450 16 1 0 -1.292121 0.000017 0.465526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.709999 0.000000 3 C 7.211291 1.502257 0.000000 4 H 7.614014 2.129288 1.086553 0.000000 5 H 7.665951 2.135067 1.091610 1.785623 0.000000 6 H 7.665734 2.135117 1.091615 1.785619 1.759096 7 O 5.054729 1.206349 2.415380 2.573879 3.113799 8 O 5.410477 1.353688 2.366650 3.289023 2.634694 9 H 4.463012 1.888386 3.200820 4.002256 3.518561 10 C 1.502259 7.211324 8.712943 9.109354 9.153721 11 H 2.129289 7.614561 9.110008 9.613449 9.489575 12 H 2.135118 7.665505 9.153218 9.488382 9.536531 13 H 2.135070 7.665735 9.153401 9.488556 9.697589 14 O 1.206348 5.055441 6.544925 7.091846 6.931105 15 O 1.353689 5.409592 6.866443 7.083718 7.407586 16 H 1.888399 4.461971 5.906182 6.112214 6.466238 6 7 8 9 10 6 H 0.000000 7 O 3.113747 0.000000 8 O 2.634569 2.243895 0.000000 9 H 3.518400 2.292581 0.971574 0.000000 10 C 9.153553 6.544114 6.867538 5.907407 0.000000 11 H 9.489412 7.091449 7.085323 6.113810 1.086553 12 H 9.697258 6.929852 7.408295 6.467141 1.091615 13 H 9.536549 6.930062 7.408475 6.467308 1.091611 14 O 6.930898 4.627551 4.525208 3.554462 2.415380 15 O 7.407420 4.523757 5.440386 4.586310 2.366648 16 H 6.466081 3.552984 4.585986 3.788881 3.200828 11 12 13 14 15 11 H 0.000000 12 H 1.785619 0.000000 13 H 1.785623 1.759096 0.000000 14 O 2.573880 3.113748 3.113798 0.000000 15 O 3.289022 2.634569 2.634689 2.243898 0.000000 16 H 4.002268 3.518406 3.518561 2.292602 0.971575 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6406616 0.4507536 0.4195600 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 335.7108681929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.14D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001982 0.000101 -0.000001 Rot= 1.000000 -0.000015 -0.000286 -0.000020 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.344038448 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000077612 -0.000057731 0.002087044 2 6 -0.000078005 0.000060316 -0.002087023 3 6 -0.000000702 -0.000017943 -0.000001091 4 1 -0.000000125 -0.000001846 -0.000000057 5 1 0.000000074 -0.000001229 0.000006335 6 1 -0.000000163 -0.000001239 -0.000006251 7 8 0.000005454 -0.000020961 0.000022066 8 8 -0.000002260 -0.000016182 0.000001689 9 1 0.000005105 -0.000000828 0.000020734 10 6 0.000000740 0.000017194 0.000001076 11 1 0.000000126 0.000001769 0.000000047 12 1 0.000000164 0.000001186 0.000005988 13 1 -0.000000072 0.000001176 -0.000006068 14 8 -0.000005352 0.000020037 -0.000022615 15 8 0.000002377 0.000015480 -0.000001728 16 1 -0.000004973 0.000000801 -0.000020147 ------------------------------------------------------------------- Cartesian Forces: Max 0.002087044 RMS 0.000426580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512271 RMS 0.000220143 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 68 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-04 DEPred=-1.89D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 5.0454D-01 2.2034D-01 Trust test= 1.00D+00 RLast= 7.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00623 0.00743 0.00744 0.01689 0.01763 Eigenvalues --- 0.02745 0.03052 0.03337 0.03579 0.03962 Eigenvalues --- 0.06787 0.07075 0.07412 0.07450 0.07553 Eigenvalues --- 0.07567 0.11602 0.11842 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22444 Eigenvalues --- 0.23775 0.26718 0.30458 0.33045 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42040 0.45082 0.53116 0.62180 0.86555 Eigenvalues --- 0.897701000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.53952920D-08 EMin= 6.23448946D-03 Quartic linear search produced a step of 0.00561. Iteration 1 RMS(Cart)= 0.00026952 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.79033 -0.00151 -0.00000 0.00000 0.00000 10.79034 R2 2.83886 -0.00000 0.00000 0.00001 0.00001 2.83887 R3 2.27967 -0.00018 -0.00004 0.00000 -0.00004 2.27963 R4 2.55810 -0.00010 -0.00002 -0.00000 -0.00002 2.55808 R5 2.83885 -0.00000 0.00000 0.00001 0.00001 2.83887 R6 2.27967 -0.00018 -0.00004 0.00000 -0.00004 2.27963 R7 2.55810 -0.00010 -0.00002 -0.00000 -0.00002 2.55808 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06286 R10 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R11 6.71417 -0.00027 0.00026 0.00014 0.00040 6.71457 R12 1.83601 -0.00029 -0.00006 0.00001 -0.00005 1.83596 R13 6.71696 -0.00026 0.00026 0.00015 0.00041 6.71737 R14 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R16 2.06284 0.00000 -0.00000 0.00001 0.00001 2.06286 R17 1.83601 -0.00029 -0.00006 0.00001 -0.00005 1.83596 A1 2.19625 -0.00017 -0.00003 -0.00002 -0.00005 2.19619 A2 1.95163 -0.00017 -0.00004 -0.00001 -0.00004 1.95159 A3 2.13530 0.00034 0.00007 0.00003 0.00010 2.13540 A4 2.19625 -0.00017 -0.00003 -0.00002 -0.00005 2.19619 A5 1.95164 -0.00017 -0.00004 -0.00001 -0.00004 1.95160 A6 2.13530 0.00034 0.00007 0.00003 0.00010 2.13540 A7 1.91333 -0.00000 -0.00000 0.00000 0.00000 1.91333 A8 1.91609 0.00001 -0.00000 0.00007 0.00007 1.91616 A9 1.91616 -0.00001 0.00000 -0.00006 -0.00006 1.91610 A10 1.92206 -0.00000 0.00000 -0.00002 -0.00002 1.92205 A11 1.92205 0.00000 -0.00000 0.00001 0.00001 1.92206 A12 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A13 2.31873 0.00000 0.00001 0.00017 0.00017 2.31890 A14 1.87567 -0.00018 -0.00004 0.00002 -0.00002 1.87565 A15 1.91333 -0.00000 -0.00000 0.00000 0.00000 1.91333 A16 1.91616 -0.00001 0.00000 -0.00006 -0.00006 1.91610 A17 1.91610 0.00001 -0.00000 0.00007 0.00007 1.91616 A18 1.92205 0.00000 -0.00000 0.00001 0.00001 1.92206 A19 1.92206 -0.00000 0.00000 -0.00002 -0.00002 1.92205 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87381 A21 2.31815 0.00000 0.00001 0.00017 0.00017 2.31833 A22 1.87568 -0.00018 -0.00004 0.00001 -0.00002 1.87566 A23 3.09500 -0.00016 -0.00004 -0.00022 -0.00025 3.09474 A24 3.09572 -0.00016 -0.00004 -0.00021 -0.00025 3.09548 A25 3.14159 0.00000 -0.00000 0.00001 0.00001 3.14160 A26 3.14157 0.00000 -0.00000 0.00003 0.00003 3.14159 D1 -0.00018 0.00001 -0.00000 0.00038 0.00038 0.00020 D2 2.11339 0.00001 -0.00000 0.00036 0.00036 2.11375 D3 -2.11373 0.00001 -0.00000 0.00035 0.00035 -2.11338 D4 -3.14140 -0.00001 0.00000 -0.00042 -0.00041 3.14138 D5 -1.02782 -0.00001 0.00000 -0.00044 -0.00044 -1.02826 D6 1.02824 -0.00001 0.00000 -0.00044 -0.00044 1.02780 D7 -3.14137 -0.00001 0.00000 -0.00044 -0.00044 3.14138 D8 -0.00019 0.00001 -0.00000 0.00043 0.00043 0.00024 D9 3.14140 0.00001 -0.00000 0.00041 0.00041 -3.14138 D10 0.00017 -0.00000 0.00000 -0.00035 -0.00035 -0.00018 D11 0.00019 -0.00001 0.00000 -0.00040 -0.00039 -0.00020 D12 2.11374 -0.00001 0.00000 -0.00037 -0.00037 2.11337 D13 -2.11338 -0.00001 0.00000 -0.00037 -0.00037 -2.11375 D14 3.14139 0.00001 -0.00000 0.00043 0.00043 -3.14137 D15 -1.02825 0.00001 -0.00000 0.00046 0.00046 -1.02779 D16 1.02781 0.00001 -0.00000 0.00046 0.00046 1.02827 D17 3.14138 0.00001 -0.00000 0.00046 0.00046 -3.14134 D18 0.00023 -0.00001 0.00000 -0.00045 -0.00045 -0.00022 D19 -3.14139 -0.00001 0.00000 -0.00043 -0.00043 3.14137 D20 -0.00018 0.00001 -0.00000 0.00036 0.00036 0.00019 D21 -0.00020 0.00001 -0.00000 0.00038 0.00038 0.00018 D22 0.00017 -0.00001 0.00000 -0.00039 -0.00039 -0.00022 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000841 0.001800 YES RMS Displacement 0.000269 0.001200 YES Predicted change in Energy=-4.161794D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.71 -DE/DX = -0.0015 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2063 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3537 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2063 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3537 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.553 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9716 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.5545 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9716 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8357 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8204 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3439 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.8357 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8207 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3435 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6259 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7841 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7877 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1261 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1254 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3621 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.8533 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4679 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6259 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7877 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7842 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1254 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1261 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3621 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.8203 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.4688 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.3303 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.3719 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 179.9999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9987 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0104 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0884 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1078 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0113 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8899 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9139 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0128 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0111 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0112 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0096 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0109 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1083 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0879 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0118 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9144 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8894 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0119 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.013 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0117 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0101 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0115 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0097 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00901395 RMS(Int)= 0.00367800 Iteration 2 RMS(Cart)= 0.00002407 RMS(Int)= 0.00367799 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00367799 Iteration 1 RMS(Cart)= 0.00246273 RMS(Int)= 0.00100681 Iteration 2 RMS(Cart)= 0.00067390 RMS(Int)= 0.00110239 Iteration 3 RMS(Cart)= 0.00018451 RMS(Int)= 0.00115791 Iteration 4 RMS(Cart)= 0.00005053 RMS(Int)= 0.00117490 Iteration 5 RMS(Cart)= 0.00001384 RMS(Int)= 0.00117967 Iteration 6 RMS(Cart)= 0.00000379 RMS(Int)= 0.00118099 Iteration 7 RMS(Cart)= 0.00000104 RMS(Int)= 0.00118135 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00118145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.102257 -0.000219 -1.018221 2 6 0 0.102554 0.000236 4.718124 3 6 0 0.101338 -0.000015 6.220388 4 1 0 -0.922387 -0.000078 6.584510 5 1 0 0.631585 -0.879605 6.590230 6 1 0 0.631568 0.879487 6.590454 7 8 0 -0.873198 0.000151 4.002863 8 8 0 1.358246 0.000039 4.207333 9 1 0 1.285197 0.000009 3.232873 10 6 0 -0.102036 0.000004 -2.520488 11 1 0 0.921448 0.000071 -2.885288 12 1 0 -0.632502 -0.879509 -2.890188 13 1 0 -0.632537 0.879583 -2.889994 14 8 0 0.873965 -0.000119 -0.303612 15 8 0 -1.357617 -0.000038 -0.506604 16 1 0 -1.283945 0.000004 0.467814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.740000 0.000000 3 C 7.241472 1.502265 0.000000 4 H 7.646838 2.129296 1.086553 0.000000 5 H 7.694178 2.135129 1.091616 1.785618 0.000000 6 H 7.694434 2.135078 1.091611 1.785622 1.759092 7 O 5.079925 1.209831 2.422217 2.582115 3.119746 8 O 5.425817 1.355606 2.373227 3.294276 2.641970 9 H 4.471781 1.898582 3.213529 4.013340 3.531682 10 C 1.502267 7.241502 8.743242 9.141880 9.182434 11 H 2.129298 7.647382 9.142533 9.647631 9.520677 12 H 2.135081 7.694197 9.182300 9.519839 9.564321 13 H 2.135131 7.693963 9.182120 9.519666 9.724577 14 O 1.209825 5.080640 6.569591 7.118504 6.953941 15 O 1.355611 5.424931 6.883383 7.104458 7.422642 16 H 1.898601 4.470739 5.917019 6.127372 6.475102 6 7 8 9 10 6 H 0.000000 7 O 3.119804 0.000000 8 O 2.642111 2.240793 0.000000 9 H 3.531864 2.291627 0.977195 0.000000 10 C 9.182642 6.568775 6.884475 5.918241 0.000000 11 H 9.520876 7.118102 7.106058 6.128964 1.086553 12 H 9.724942 6.953121 7.423711 6.476341 1.091611 13 H 9.564353 6.952899 7.423535 6.476176 1.091616 14 O 6.954178 4.647398 4.536866 3.560314 2.422213 15 O 7.422846 4.535411 5.440323 4.579099 2.373229 16 H 6.475291 3.558832 4.578775 3.774393 3.213543 11 12 13 14 15 11 H 0.000000 12 H 1.785622 0.000000 13 H 1.785618 1.759092 0.000000 14 O 2.582112 3.119799 3.119743 0.000000 15 O 3.294279 2.642108 2.641974 2.240795 0.000000 16 H 4.013359 3.531869 3.531695 2.291653 0.977199 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6554760 0.4476602 0.4169594 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 335.0533496132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.17D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001423 -0.000129 -0.000001 Rot= 1.000000 0.000019 0.000204 0.000026 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343735271 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125669 0.000063029 0.009581614 2 6 -0.002127192 -0.000065553 -0.009584728 3 6 0.000146163 0.000019341 -0.000709807 4 1 -0.000018109 0.000001988 -0.000095725 5 1 -0.000005820 -0.000013630 -0.000077325 6 1 -0.000005550 0.000016241 -0.000063997 7 8 0.002573111 0.000022946 0.004873305 8 8 0.000099004 0.000017259 -0.002083557 9 1 -0.000709161 0.000001318 0.005707624 10 6 -0.000146180 -0.000018545 0.000709799 11 1 0.000018208 -0.000001910 0.000095726 12 1 0.000005608 -0.000016152 0.000064230 13 1 0.000005873 0.000013642 0.000077040 14 8 -0.002571453 -0.000022128 -0.004868706 15 8 -0.000096011 -0.000016525 0.002084680 16 1 0.000705841 -0.000001322 -0.005710174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009584728 RMS 0.002619621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006272933 RMS 0.001311454 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00618 0.00743 0.00744 0.01677 0.01757 Eigenvalues --- 0.02743 0.03041 0.03328 0.03579 0.03961 Eigenvalues --- 0.06777 0.07060 0.07412 0.07450 0.07553 Eigenvalues --- 0.07566 0.11599 0.11842 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22446 Eigenvalues --- 0.23768 0.26712 0.30457 0.33044 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42053 0.45078 0.53087 0.62191 0.86507 Eigenvalues --- 0.897721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75935899D-04 EMin= 6.18015310D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923977 RMS(Int)= 0.00002365 Iteration 2 RMS(Cart)= 0.00003222 RMS(Int)= 0.00000382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Iteration 1 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.84703 -0.00627 0.00000 0.00000 -0.00000 10.84703 R2 2.83887 -0.00095 0.00000 0.00002 0.00002 2.83889 R3 2.28624 -0.00363 0.00000 -0.00671 -0.00671 2.27953 R4 2.56173 -0.00122 0.00000 -0.00347 -0.00347 2.55827 R5 2.83887 -0.00095 0.00000 0.00002 0.00002 2.83889 R6 2.28625 -0.00363 0.00000 -0.00672 -0.00671 2.27953 R7 2.56172 -0.00121 0.00000 -0.00346 -0.00346 2.55827 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R11 6.72522 0.00211 0.00000 0.04667 0.04669 6.77190 R12 1.84663 -0.00352 0.00000 -0.01073 -0.01071 1.83592 R13 6.72802 0.00211 0.00000 0.04681 0.04682 6.77484 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R17 1.84664 -0.00352 0.00000 -0.01073 -0.01072 1.83592 A1 2.20254 -0.00036 0.00000 -0.00622 -0.00621 2.19633 A2 1.95794 -0.00063 0.00000 -0.00643 -0.00642 1.95152 A3 2.12271 0.00099 0.00000 0.01265 0.01264 2.13534 A4 2.20254 -0.00036 0.00000 -0.00622 -0.00621 2.19633 A5 1.95794 -0.00063 0.00000 -0.00643 -0.00642 1.95152 A6 2.12270 0.00099 0.00000 0.01265 0.01264 2.13534 A7 1.91333 -0.00011 0.00000 -0.00002 -0.00002 1.91332 A8 1.91616 -0.00007 0.00000 -0.00001 -0.00001 1.91616 A9 1.91610 -0.00005 0.00000 0.00002 0.00002 1.91612 A10 1.92205 0.00008 0.00000 -0.00000 -0.00000 1.92205 A11 1.92206 0.00008 0.00000 -0.00001 -0.00001 1.92205 A12 1.87381 0.00008 0.00000 0.00001 0.00001 1.87383 A13 2.31902 -0.00038 0.00000 0.00096 0.00096 2.31999 A14 1.88231 -0.00129 0.00000 -0.00692 -0.00692 1.87539 A15 1.91333 -0.00011 0.00000 -0.00002 -0.00002 1.91332 A16 1.91610 -0.00005 0.00000 0.00002 0.00002 1.91612 A17 1.91616 -0.00007 0.00000 -0.00001 -0.00001 1.91616 A18 1.92206 0.00008 0.00000 -0.00001 -0.00001 1.92205 A19 1.92205 0.00008 0.00000 -0.00000 -0.00000 1.92205 A20 1.87381 0.00008 0.00000 0.00001 0.00001 1.87382 A21 2.31845 -0.00038 0.00000 0.00093 0.00093 2.31938 A22 1.88233 -0.00129 0.00000 -0.00693 -0.00692 1.87541 A23 3.10065 0.00068 0.00000 -0.00669 -0.00668 3.09397 A24 3.10138 0.00068 0.00000 -0.00665 -0.00665 3.09473 A25 3.14160 -0.00000 0.00000 0.00002 0.00002 3.14162 A26 3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D1 0.00020 -0.00001 0.00000 -0.00009 -0.00009 0.00011 D2 2.11375 -0.00002 0.00000 -0.00010 -0.00009 2.11365 D3 -2.11338 0.00001 0.00000 -0.00007 -0.00007 -2.11345 D4 3.14138 0.00001 0.00000 0.00010 0.00010 3.14147 D5 -1.02826 -0.00000 0.00000 0.00009 0.00009 -1.02817 D6 1.02780 0.00002 0.00000 0.00011 0.00011 1.02791 D7 3.14138 0.00001 0.00000 0.00009 0.00010 3.14147 D8 0.00024 -0.00001 0.00000 -0.00010 -0.00010 0.00013 D9 -3.14138 -0.00001 0.00000 -0.00009 -0.00009 -3.14147 D10 -0.00018 0.00001 0.00000 0.00008 0.00008 -0.00010 D11 -0.00021 0.00001 0.00000 0.00009 0.00009 -0.00011 D12 2.11337 -0.00000 0.00000 0.00008 0.00007 2.11344 D13 -2.11376 0.00002 0.00000 0.00010 0.00010 -2.11366 D14 -3.14137 -0.00001 0.00000 -0.00010 -0.00010 -3.14146 D15 -1.02779 -0.00002 0.00000 -0.00012 -0.00012 -1.02791 D16 1.02827 0.00000 0.00000 -0.00009 -0.00009 1.02818 D17 -3.14134 -0.00001 0.00000 -0.00009 -0.00010 -3.14144 D18 -0.00022 0.00001 0.00000 0.00011 0.00011 -0.00011 D19 3.14137 0.00001 0.00000 0.00010 0.00010 3.14147 D20 0.00019 -0.00001 0.00000 -0.00008 -0.00008 0.00011 D21 0.00018 -0.00001 0.00000 -0.00008 -0.00008 0.00010 D22 -0.00022 0.00001 0.00000 0.00011 0.00011 -0.00011 Item Value Threshold Converged? Maximum Force 0.003293 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.034317 0.001800 NO RMS Displacement 0.009248 0.001200 NO Predicted change in Energy=-1.889489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107076 -0.000121 -1.018047 2 6 0 0.107394 0.000141 4.717945 3 6 0 0.101246 -0.000019 6.220208 4 1 0 -0.923676 -0.000062 6.580948 5 1 0 0.630263 -0.879596 6.591834 6 1 0 0.630248 0.879502 6.591984 7 8 0 -0.867579 0.000100 4.007640 8 8 0 1.366282 0.000038 4.220037 9 1 0 1.296357 0.000032 3.251032 10 6 0 -0.101976 -0.000007 -2.520316 11 1 0 0.922695 0.000023 -2.881769 12 1 0 -0.631238 -0.879537 -2.891698 13 1 0 -0.631249 0.879561 -2.891600 14 8 0 0.868391 -0.000066 -0.308424 15 8 0 -1.365621 -0.000009 -0.519269 16 1 0 -1.295041 0.000022 0.449689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.739999 0.000000 3 C 7.241252 1.502276 0.000000 4 H 7.642745 2.129292 1.086554 0.000000 5 H 7.695936 2.135133 1.091614 1.785616 0.000000 6 H 7.696099 2.135105 1.091612 1.785618 1.759098 7 O 5.082902 1.206277 2.415384 2.573919 3.113753 8 O 5.441352 1.353776 2.366642 3.289043 2.634559 9 H 4.493847 1.888244 3.200670 4.002109 3.518293 10 C 1.502278 7.241288 8.742885 9.138281 9.183743 11 H 2.129294 7.643322 9.138970 9.641167 9.518845 12 H 2.135108 7.695847 9.183513 9.517878 9.567067 13 H 2.135134 7.695722 9.183422 9.517794 9.727362 14 O 1.206276 5.083650 6.573549 7.118633 6.960161 15 O 1.353777 5.440421 6.897264 7.113958 7.438079 16 H 1.888256 4.492753 5.937045 6.142495 6.496651 6 7 8 9 10 6 H 0.000000 7 O 3.113786 0.000000 8 O 2.634641 2.243936 0.000000 9 H 3.518398 2.292395 0.971525 0.000000 10 C 9.183882 6.572698 6.898416 5.938332 0.000000 11 H 9.518981 7.118219 7.115647 6.144175 1.086554 12 H 9.727578 6.959201 7.439120 6.497876 1.091612 13 H 9.567117 6.959082 7.439024 6.497782 1.091614 14 O 6.960314 4.652096 4.555750 3.585092 2.415383 15 O 7.438209 4.554224 5.470312 4.615333 2.366640 16 H 6.496769 3.583537 4.614993 3.816132 3.200677 11 12 13 14 15 11 H 0.000000 12 H 1.785618 0.000000 13 H 1.785616 1.759098 0.000000 14 O 2.573919 3.113786 3.113754 0.000000 15 O 3.289041 2.634635 2.634558 2.243939 0.000000 16 H 4.002121 3.518398 3.518298 2.292417 0.971526 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6400972 0.4465388 0.4159029 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 335.2177261782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.19D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001975 0.000032 -0.000001 Rot= 1.000000 -0.000004 -0.000285 -0.000005 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343924734 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000076591 0.000035000 0.002012763 2 6 -0.000076995 -0.000036663 -0.002012908 3 6 -0.000000642 0.000010930 -0.000001444 4 1 -0.000000106 0.000001095 -0.000000063 5 1 -0.000000099 0.000000714 -0.000003537 6 1 0.000000058 0.000000718 0.000003830 7 8 0.000005682 0.000012773 0.000022510 8 8 -0.000001709 0.000009872 0.000001436 9 1 0.000004723 0.000000503 0.000020918 10 6 0.000000732 -0.000010423 0.000001395 11 1 0.000000112 -0.000001047 0.000000024 12 1 -0.000000051 -0.000000683 -0.000003656 13 1 0.000000104 -0.000000689 0.000003374 14 8 -0.000005644 -0.000012180 -0.000022996 15 8 0.000001876 -0.000009360 -0.000001473 16 1 -0.000004630 -0.000000561 -0.000020172 ------------------------------------------------------------------- Cartesian Forces: Max 0.002012908 RMS 0.000411303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458659 RMS 0.000212279 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 69 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.89D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.34D-02 DXNew= 5.0454D-01 2.2008D-01 Trust test= 1.00D+00 RLast= 7.34D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00621 0.00743 0.00744 0.01689 0.01761 Eigenvalues --- 0.02748 0.03052 0.03333 0.03580 0.03962 Eigenvalues --- 0.06800 0.07086 0.07412 0.07450 0.07553 Eigenvalues --- 0.07567 0.11606 0.11842 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22445 Eigenvalues --- 0.23779 0.26721 0.30459 0.33046 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42043 0.45082 0.53130 0.62186 0.86557 Eigenvalues --- 0.897741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.19257172D-08 EMin= 6.20624476D-03 Quartic linear search produced a step of 0.00576. Iteration 1 RMS(Cart)= 0.00021151 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.84703 -0.00146 -0.00000 0.00000 0.00000 10.84703 R2 2.83889 -0.00000 0.00000 0.00001 0.00001 2.83891 R3 2.27953 -0.00017 -0.00004 0.00000 -0.00003 2.27950 R4 2.55827 -0.00009 -0.00002 -0.00000 -0.00002 2.55825 R5 2.83889 -0.00000 0.00000 0.00001 0.00001 2.83890 R6 2.27953 -0.00017 -0.00004 0.00000 -0.00003 2.27950 R7 2.55827 -0.00009 -0.00002 -0.00000 -0.00002 2.55825 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 R11 6.77190 -0.00026 0.00027 0.00012 0.00039 6.77229 R12 1.83592 -0.00028 -0.00006 0.00001 -0.00005 1.83587 R13 6.77484 -0.00025 0.00027 0.00013 0.00040 6.77524 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06285 R16 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R17 1.83592 -0.00028 -0.00006 0.00002 -0.00005 1.83587 A1 2.19633 -0.00017 -0.00004 -0.00002 -0.00005 2.19627 A2 1.95152 -0.00016 -0.00004 -0.00000 -0.00004 1.95147 A3 2.13534 0.00033 0.00007 0.00002 0.00009 2.13544 A4 2.19633 -0.00017 -0.00004 -0.00002 -0.00005 2.19627 A5 1.95152 -0.00017 -0.00004 -0.00001 -0.00004 1.95148 A6 2.13534 0.00033 0.00007 0.00002 0.00010 2.13543 A7 1.91332 -0.00000 -0.00000 0.00000 0.00000 1.91332 A8 1.91616 -0.00001 -0.00000 -0.00003 -0.00003 1.91613 A9 1.91612 0.00001 0.00000 0.00004 0.00004 1.91617 A10 1.92205 0.00000 -0.00000 0.00000 0.00000 1.92205 A11 1.92205 -0.00000 -0.00000 -0.00001 -0.00001 1.92204 A12 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A13 2.31999 0.00000 0.00001 0.00016 0.00017 2.32016 A14 1.87539 -0.00017 -0.00004 0.00002 -0.00002 1.87537 A15 1.91332 -0.00000 -0.00000 0.00000 0.00000 1.91332 A16 1.91612 0.00001 0.00000 0.00004 0.00004 1.91617 A17 1.91616 -0.00001 -0.00000 -0.00003 -0.00003 1.91613 A18 1.92205 -0.00000 -0.00000 -0.00001 -0.00001 1.92204 A19 1.92205 0.00000 -0.00000 0.00000 0.00000 1.92205 A20 1.87382 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A21 2.31938 0.00000 0.00001 0.00016 0.00017 2.31955 A22 1.87541 -0.00017 -0.00004 0.00002 -0.00002 1.87538 A23 3.09397 -0.00016 -0.00004 -0.00021 -0.00024 3.09373 A24 3.09473 -0.00016 -0.00004 -0.00020 -0.00024 3.09450 A25 3.14162 -0.00000 0.00000 -0.00003 -0.00003 3.14159 A26 3.14158 -0.00000 -0.00000 0.00001 0.00001 3.14159 D1 0.00011 -0.00000 -0.00000 -0.00023 -0.00023 -0.00012 D2 2.11365 -0.00000 -0.00000 -0.00021 -0.00021 2.11344 D3 -2.11345 -0.00000 -0.00000 -0.00021 -0.00021 -2.11366 D4 3.14147 0.00000 0.00000 0.00025 0.00025 -3.14146 D5 -1.02817 0.00000 0.00000 0.00027 0.00027 -1.02790 D6 1.02791 0.00000 0.00000 0.00026 0.00026 1.02818 D7 3.14147 0.00001 0.00000 0.00027 0.00027 -3.14145 D8 0.00013 -0.00000 -0.00000 -0.00026 -0.00026 -0.00013 D9 -3.14147 -0.00001 -0.00000 -0.00025 -0.00025 3.14147 D10 -0.00010 0.00000 0.00000 0.00021 0.00021 0.00011 D11 -0.00011 0.00001 0.00000 0.00024 0.00024 0.00013 D12 2.11344 0.00000 0.00000 0.00022 0.00023 2.11367 D13 -2.11366 0.00000 0.00000 0.00022 0.00022 -2.11343 D14 -3.14146 -0.00000 -0.00000 -0.00026 -0.00026 3.14146 D15 -1.02791 -0.00000 -0.00000 -0.00028 -0.00028 -1.02818 D16 1.02818 -0.00001 -0.00000 -0.00028 -0.00028 1.02790 D17 -3.14144 -0.00001 -0.00000 -0.00028 -0.00028 3.14146 D18 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D19 3.14147 0.00001 0.00000 0.00026 0.00026 -3.14146 D20 0.00011 -0.00000 -0.00000 -0.00022 -0.00022 -0.00012 D21 0.00010 -0.00000 -0.00000 -0.00025 -0.00025 -0.00015 D22 -0.00011 0.00000 0.00000 0.00022 0.00022 0.00010 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000569 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-2.028254D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.74 -DE/DX = -0.0015 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2063 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3538 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2063 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3538 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.5835 -DE/DX = -0.0003 ! ! R12 R(8,9) 0.9715 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.5851 -DE/DX = -0.0003 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9715 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8402 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8136 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3462 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.8403 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8139 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3458 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6249 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7878 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7857 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1251 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1255 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3623 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.9256 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4521 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6249 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7858 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7878 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1255 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1251 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3623 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.8907 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.453 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.2715 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.3152 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0014 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9992 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0063 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1034 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0916 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.007 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9099 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8951 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0069 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0076 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.007 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0057 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0065 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0914 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1036 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0074 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8947 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9103 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0088 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0065 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0072 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0061 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0059 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0065 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00902789 RMS(Int)= 0.00367666 Iteration 2 RMS(Cart)= 0.00002430 RMS(Int)= 0.00367664 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00367664 Iteration 1 RMS(Cart)= 0.00246469 RMS(Int)= 0.00100572 Iteration 2 RMS(Cart)= 0.00067394 RMS(Int)= 0.00110115 Iteration 3 RMS(Cart)= 0.00018439 RMS(Int)= 0.00115655 Iteration 4 RMS(Cart)= 0.00005046 RMS(Int)= 0.00117348 Iteration 5 RMS(Cart)= 0.00001381 RMS(Int)= 0.00117824 Iteration 6 RMS(Cart)= 0.00000378 RMS(Int)= 0.00117956 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00117992 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00118001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.104269 0.000135 -1.033161 2 6 0 0.104584 -0.000134 4.733058 3 6 0 0.102447 0.000005 6.235339 4 1 0 -0.921508 0.000052 6.598816 5 1 0 0.632431 -0.879525 6.605694 6 1 0 0.632463 0.879569 6.605574 7 8 0 -0.870618 -0.000064 4.017165 8 8 0 1.360726 -0.000028 4.223159 9 1 0 1.288126 -0.000005 3.248719 10 6 0 -0.103177 -0.000006 -2.535446 11 1 0 0.920524 -0.000038 -2.899635 12 1 0 -0.633436 -0.879580 -2.905310 13 1 0 -0.633433 0.879513 -2.905435 14 8 0 0.871428 0.000088 -0.317953 15 8 0 -1.360062 0.000017 -0.522393 16 1 0 -1.286808 0.000002 0.452002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.770000 0.000000 3 C 7.271439 1.502283 0.000000 4 H 7.675607 2.129300 1.086553 0.000000 5 H 7.724548 2.135115 1.091612 1.785617 0.000000 6 H 7.724407 2.135147 1.091615 1.785614 1.759094 7 O 5.108140 1.209761 2.422220 2.582152 3.119790 8 O 5.456658 1.355687 2.373211 3.294288 2.642045 9 H 4.502584 1.898428 3.213367 4.013181 3.531681 10 C 1.502285 7.271472 8.773195 9.170845 9.212769 11 H 2.129302 7.676181 9.171532 9.675415 9.550276 12 H 2.135148 7.724167 9.212310 9.549091 9.594875 13 H 2.135119 7.724313 9.212427 9.549200 9.754907 14 O 1.209755 5.108890 6.598255 7.145369 6.983389 15 O 1.355692 5.455726 6.914179 7.134700 7.453405 16 H 1.898449 4.501489 5.947858 6.157658 6.505764 6 7 8 9 10 6 H 0.000000 7 O 3.119754 0.000000 8 O 2.641961 2.240832 0.000000 9 H 3.531575 2.291438 0.977141 0.000000 10 C 9.212658 6.597399 6.915327 5.949142 0.000000 11 H 9.550167 7.144951 7.136384 6.159334 1.086554 12 H 9.754693 6.982154 7.454218 6.506776 1.091615 13 H 9.594884 6.982286 7.454336 6.506886 1.091613 14 O 6.983253 4.672042 4.567397 3.590931 2.422216 15 O 7.453300 4.565867 5.470187 4.608056 2.373213 16 H 6.505666 3.589373 4.607717 3.801566 3.213382 11 12 13 14 15 11 H 0.000000 12 H 1.785614 0.000000 13 H 1.785617 1.759094 0.000000 14 O 2.582149 3.119752 3.119785 0.000000 15 O 3.294291 2.641964 2.642044 2.240835 0.000000 16 H 4.013202 3.531587 3.531689 2.291465 0.977145 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6549243 0.4434892 0.4133356 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 334.5633711509 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.22D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001434 0.000071 -0.000001 Rot= 1.000000 -0.000012 0.000205 -0.000016 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343625906 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126771 -0.000037761 0.009508239 2 6 -0.002128376 0.000039792 -0.009511419 3 6 0.000146048 -0.000011705 -0.000709335 4 1 -0.000018011 -0.000001205 -0.000095611 5 1 -0.000005586 -0.000015704 -0.000066634 6 1 -0.000005702 0.000014163 -0.000074725 7 8 0.002573977 -0.000014032 0.004877635 8 8 0.000103835 -0.000010578 -0.002084752 9 1 -0.000712800 -0.000000682 0.005704703 10 6 -0.000146113 0.000011148 0.000709375 11 1 0.000018107 0.000001146 0.000095650 12 1 0.000005756 -0.000014167 0.000074490 13 1 0.000005639 0.000015629 0.000066810 14 8 -0.002572202 0.000013237 -0.004872770 15 8 -0.000100752 0.000010055 0.002085859 16 1 0.000709408 0.000000663 -0.005707514 ------------------------------------------------------------------- Cartesian Forces: Max 0.009511419 RMS 0.002608660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006216373 RMS 0.001305966 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00615 0.00743 0.00744 0.01677 0.01755 Eigenvalues --- 0.02745 0.03041 0.03324 0.03579 0.03961 Eigenvalues --- 0.06790 0.07071 0.07412 0.07450 0.07552 Eigenvalues --- 0.07566 0.11603 0.11842 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22446 Eigenvalues --- 0.23772 0.26715 0.30458 0.33044 0.34604 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42056 0.45078 0.53101 0.62197 0.86508 Eigenvalues --- 0.897761000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75485469D-04 EMin= 6.15190360D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923664 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.90372 -0.00622 0.00000 0.00000 -0.00000 10.90372 R2 2.83891 -0.00095 0.00000 0.00002 0.00002 2.83893 R3 2.28611 -0.00363 0.00000 -0.00671 -0.00671 2.27940 R4 2.56189 -0.00121 0.00000 -0.00346 -0.00346 2.55843 R5 2.83890 -0.00095 0.00000 0.00002 0.00002 2.83892 R6 2.28612 -0.00363 0.00000 -0.00672 -0.00671 2.27940 R7 2.56188 -0.00121 0.00000 -0.00345 -0.00345 2.55843 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R10 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R11 6.78293 0.00212 0.00000 0.04665 0.04666 6.82959 R12 1.84653 -0.00351 0.00000 -0.01071 -0.01070 1.83583 R13 6.78588 0.00212 0.00000 0.04679 0.04680 6.83268 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R16 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R17 1.84654 -0.00351 0.00000 -0.01072 -0.01071 1.83583 A1 2.20262 -0.00035 0.00000 -0.00622 -0.00621 2.19640 A2 1.95782 -0.00062 0.00000 -0.00642 -0.00641 1.95140 A3 2.12275 0.00097 0.00000 0.01264 0.01263 2.13538 A4 2.20262 -0.00035 0.00000 -0.00622 -0.00621 2.19640 A5 1.95782 -0.00062 0.00000 -0.00642 -0.00641 1.95141 A6 2.12275 0.00097 0.00000 0.01264 0.01263 2.13537 A7 1.91332 -0.00011 0.00000 -0.00002 -0.00002 1.91330 A8 1.91613 -0.00006 0.00000 0.00007 0.00007 1.91619 A9 1.91617 -0.00007 0.00000 -0.00005 -0.00005 1.91612 A10 1.92205 0.00008 0.00000 -0.00001 -0.00001 1.92203 A11 1.92204 0.00008 0.00000 0.00001 0.00001 1.92205 A12 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A13 2.32025 -0.00038 0.00000 0.00093 0.00093 2.32118 A14 1.88203 -0.00128 0.00000 -0.00692 -0.00691 1.87512 A15 1.91332 -0.00011 0.00000 -0.00002 -0.00002 1.91330 A16 1.91617 -0.00007 0.00000 -0.00005 -0.00005 1.91612 A17 1.91613 -0.00006 0.00000 0.00006 0.00006 1.91619 A18 1.92204 0.00008 0.00000 0.00001 0.00001 1.92205 A19 1.92205 0.00008 0.00000 -0.00001 -0.00001 1.92203 A20 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A21 2.31965 -0.00038 0.00000 0.00090 0.00090 2.32054 A22 1.88205 -0.00128 0.00000 -0.00692 -0.00691 1.87514 A23 3.09966 0.00069 0.00000 -0.00666 -0.00665 3.09300 A24 3.10042 0.00069 0.00000 -0.00662 -0.00661 3.09381 A25 3.14159 0.00000 0.00000 0.00004 0.00004 3.14163 A26 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D1 -0.00012 0.00001 0.00000 0.00033 0.00033 0.00021 D2 2.11344 -0.00001 0.00000 0.00030 0.00030 2.11373 D3 -2.11366 0.00002 0.00000 0.00032 0.00032 -2.11334 D4 -3.14146 -0.00000 0.00000 -0.00036 -0.00036 3.14137 D5 -1.02790 -0.00002 0.00000 -0.00039 -0.00039 -1.02829 D6 1.02818 0.00001 0.00000 -0.00037 -0.00036 1.02781 D7 -3.14145 -0.00001 0.00000 -0.00037 -0.00037 3.14136 D8 -0.00013 0.00000 0.00000 0.00037 0.00037 0.00025 D9 3.14147 0.00001 0.00000 0.00035 0.00035 -3.14137 D10 0.00011 -0.00000 0.00000 -0.00030 -0.00030 -0.00019 D11 0.00013 -0.00001 0.00000 -0.00034 -0.00034 -0.00022 D12 2.11367 -0.00002 0.00000 -0.00033 -0.00033 2.11334 D13 -2.11343 0.00001 0.00000 -0.00031 -0.00031 -2.11374 D14 3.14146 0.00000 0.00000 0.00037 0.00037 -3.14136 D15 -1.02818 -0.00001 0.00000 0.00039 0.00038 -1.02780 D16 1.02790 0.00002 0.00000 0.00041 0.00041 1.02830 D17 3.14146 0.00001 0.00000 0.00039 0.00040 -3.14132 D18 0.00016 -0.00000 0.00000 -0.00038 -0.00039 -0.00023 D19 -3.14146 -0.00001 0.00000 -0.00036 -0.00036 3.14136 D20 -0.00012 0.00000 0.00000 0.00032 0.00032 0.00020 D21 -0.00015 0.00000 0.00000 0.00036 0.00036 0.00021 D22 0.00010 -0.00000 0.00000 -0.00032 -0.00032 -0.00021 Item Value Threshold Converged? Maximum Force 0.003290 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.034296 0.001800 NO RMS Displacement 0.009244 0.001200 NO Predicted change in Energy=-1.887228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109084 -0.000228 -1.032984 2 6 0 0.109421 0.000254 4.732876 3 6 0 0.102343 -0.000028 6.235153 4 1 0 -0.922809 -0.000106 6.595240 5 1 0 0.631125 -0.879625 6.607071 6 1 0 0.631093 0.879475 6.607323 7 8 0 -0.865002 0.000165 4.021934 8 8 0 1.368753 0.000062 4.235858 9 1 0 1.299281 0.000045 3.266868 10 6 0 -0.103105 -0.000006 -2.535267 11 1 0 0.921783 0.000051 -2.896105 12 1 0 -0.632135 -0.879519 -2.907019 13 1 0 -0.632153 0.879581 -2.906832 14 8 0 0.865858 -0.000126 -0.322758 15 8 0 -1.368055 -0.000022 -0.535053 16 1 0 -1.297895 0.000026 0.433890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.769999 0.000000 3 C 7.271211 1.502293 0.000000 4 H 7.671503 2.129295 1.086554 0.000000 5 H 7.726040 2.135174 1.091616 1.785611 0.000000 6 H 7.726321 2.135117 1.091611 1.785615 1.759100 7 O 5.111126 1.206208 2.415386 2.573955 3.113737 8 O 5.472176 1.353863 2.366637 3.289063 2.634500 9 H 4.524624 1.888107 3.200527 4.001968 3.518125 10 C 1.502295 7.271250 8.772826 9.167229 9.213858 11 H 2.129297 7.672111 9.167952 9.668927 9.548228 12 H 2.135120 7.726053 9.213699 9.547292 9.597590 13 H 2.135175 7.725820 9.213527 9.547131 9.757307 14 O 1.206206 5.111911 6.602207 7.145490 6.989359 15 O 1.353863 5.471198 6.928041 7.144181 7.468625 16 H 1.888119 4.523475 5.967857 6.172757 6.527103 6 7 8 9 10 6 H 0.000000 7 O 3.113796 0.000000 8 O 2.634645 2.243975 0.000000 9 H 3.518311 2.292213 0.971478 0.000000 10 C 9.214092 6.601316 6.929250 5.969209 0.000000 11 H 9.548457 7.145059 7.145956 6.174523 1.086554 12 H 9.757690 6.988452 7.469800 6.528466 1.091611 13 H 9.597653 6.988233 7.469619 6.528292 1.091616 14 O 6.989623 4.676774 4.586271 3.615697 2.415386 15 O 7.468845 4.584669 5.500156 4.644274 2.366634 16 H 6.527305 3.614064 4.643918 3.843317 3.200534 11 12 13 14 15 11 H 0.000000 12 H 1.785615 0.000000 13 H 1.785611 1.759100 0.000000 14 O 2.573955 3.113795 3.113738 0.000000 15 O 3.289062 2.634638 2.634501 2.243978 0.000000 16 H 4.001979 3.518310 3.518132 2.292235 0.971479 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6395538 0.4423822 0.4122920 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 334.7299766608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.25D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001968 -0.000100 -0.000001 Rot= 1.000000 0.000016 -0.000284 0.000022 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343815116 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075563 0.000066163 0.001942050 2 6 -0.000075947 -0.000069263 -0.001942266 3 6 -0.000000520 0.000020610 -0.000001570 4 1 -0.000000082 0.000002117 -0.000000062 5 1 -0.000000122 0.000001414 -0.000007041 6 1 0.000000132 0.000001414 0.000007399 7 8 0.000006006 0.000024089 0.000023052 8 8 -0.000001326 0.000018673 0.000001211 9 1 0.000004524 0.000000850 0.000021352 10 6 0.000000632 -0.000019690 0.000001508 11 1 0.000000091 -0.000002026 0.000000009 12 1 -0.000000126 -0.000001348 -0.000007072 13 1 0.000000128 -0.000001359 0.000006726 14 8 -0.000005995 -0.000022973 -0.000023528 15 8 0.000001507 -0.000017719 -0.000001236 16 1 -0.000004464 -0.000000951 -0.000020531 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942266 RMS 0.000397112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001407515 RMS 0.000204869 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 70 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.89D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.33D-02 DXNew= 5.0454D-01 2.1998D-01 Trust test= 1.00D+00 RLast= 7.33D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00618 0.00743 0.00744 0.01689 0.01760 Eigenvalues --- 0.02750 0.03052 0.03329 0.03580 0.03962 Eigenvalues --- 0.06813 0.07097 0.07412 0.07451 0.07552 Eigenvalues --- 0.07567 0.11609 0.11843 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16726 0.22445 Eigenvalues --- 0.23783 0.26724 0.30459 0.33046 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42045 0.45082 0.53143 0.62192 0.86556 Eigenvalues --- 0.897791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.59359594D-08 EMin= 6.17810811D-03 Quartic linear search produced a step of 0.00563. Iteration 1 RMS(Cart)= 0.00029271 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.90372 -0.00141 -0.00000 0.00000 0.00000 10.90372 R2 2.83893 -0.00000 0.00000 0.00001 0.00001 2.83894 R3 2.27940 -0.00017 -0.00004 0.00000 -0.00004 2.27936 R4 2.55843 -0.00009 -0.00002 -0.00000 -0.00002 2.55841 R5 2.83892 -0.00000 0.00000 0.00001 0.00001 2.83894 R6 2.27940 -0.00017 -0.00004 0.00000 -0.00004 2.27937 R7 2.55843 -0.00009 -0.00002 -0.00000 -0.00002 2.55841 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R10 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R11 6.82959 -0.00025 0.00026 0.00014 0.00040 6.82999 R12 1.83583 -0.00027 -0.00006 0.00001 -0.00005 1.83578 R13 6.83268 -0.00024 0.00026 0.00015 0.00041 6.83309 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R17 1.83583 -0.00027 -0.00006 0.00001 -0.00005 1.83578 A1 2.19640 -0.00016 -0.00003 -0.00002 -0.00005 2.19635 A2 1.95140 -0.00016 -0.00004 -0.00001 -0.00004 1.95136 A3 2.13538 0.00032 0.00007 0.00003 0.00010 2.13548 A4 2.19640 -0.00016 -0.00003 -0.00002 -0.00005 2.19635 A5 1.95141 -0.00016 -0.00004 -0.00001 -0.00004 1.95136 A6 2.13537 0.00032 0.00007 0.00003 0.00010 2.13547 A7 1.91330 -0.00000 -0.00000 0.00000 0.00000 1.91330 A8 1.91619 -0.00001 0.00000 -0.00007 -0.00007 1.91613 A9 1.91612 0.00001 -0.00000 0.00008 0.00008 1.91620 A10 1.92203 0.00000 -0.00000 0.00001 0.00001 1.92205 A11 1.92205 -0.00000 0.00000 -0.00002 -0.00002 1.92203 A12 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A13 2.32118 0.00000 0.00001 0.00016 0.00017 2.32135 A14 1.87512 -0.00017 -0.00004 0.00002 -0.00002 1.87510 A15 1.91330 -0.00000 -0.00000 0.00000 0.00000 1.91330 A16 1.91612 0.00001 -0.00000 0.00008 0.00008 1.91620 A17 1.91619 -0.00001 0.00000 -0.00006 -0.00006 1.91613 A18 1.92205 -0.00000 0.00000 -0.00002 -0.00002 1.92203 A19 1.92203 0.00000 -0.00000 0.00001 0.00001 1.92204 A20 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A21 2.32054 0.00000 0.00001 0.00016 0.00017 2.32071 A22 1.87514 -0.00017 -0.00004 0.00001 -0.00003 1.87512 A23 3.09300 -0.00015 -0.00004 -0.00021 -0.00024 3.09276 A24 3.09381 -0.00015 -0.00004 -0.00020 -0.00024 3.09357 A25 3.14163 -0.00000 0.00000 -0.00004 -0.00004 3.14158 A26 3.14158 -0.00000 -0.00000 -0.00000 -0.00000 3.14158 D1 0.00021 -0.00001 0.00000 -0.00043 -0.00043 -0.00022 D2 2.11373 -0.00001 0.00000 -0.00041 -0.00040 2.11333 D3 -2.11334 -0.00001 0.00000 -0.00041 -0.00041 -2.11375 D4 3.14137 0.00001 -0.00000 0.00048 0.00047 -3.14134 D5 -1.02829 0.00001 -0.00000 0.00050 0.00050 -1.02779 D6 1.02781 0.00001 -0.00000 0.00050 0.00050 1.02831 D7 3.14136 0.00001 -0.00000 0.00050 0.00050 -3.14132 D8 0.00025 -0.00001 0.00000 -0.00050 -0.00049 -0.00025 D9 -3.14137 -0.00001 0.00000 -0.00047 -0.00047 3.14135 D10 -0.00019 0.00001 -0.00000 0.00040 0.00040 0.00021 D11 -0.00022 0.00001 -0.00000 0.00046 0.00045 0.00024 D12 2.11334 0.00001 -0.00000 0.00043 0.00043 2.11376 D13 -2.11374 0.00001 -0.00000 0.00043 0.00042 -2.11332 D14 -3.14136 -0.00001 0.00000 -0.00050 -0.00050 3.14133 D15 -1.02780 -0.00001 0.00000 -0.00053 -0.00052 -1.02833 D16 1.02830 -0.00001 0.00000 -0.00053 -0.00053 1.02778 D17 -3.14132 -0.00001 0.00000 -0.00053 -0.00053 3.14133 D18 -0.00023 0.00001 -0.00000 0.00052 0.00051 0.00028 D19 3.14136 0.00001 -0.00000 0.00049 0.00049 -3.14134 D20 0.00020 -0.00001 0.00000 -0.00043 -0.00042 -0.00022 D21 0.00021 -0.00001 0.00000 -0.00047 -0.00047 -0.00026 D22 -0.00021 0.00001 -0.00000 0.00042 0.00042 0.00021 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.213007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.77 -DE/DX = -0.0014 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2062 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3539 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2062 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3539 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.6141 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9715 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.6157 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9715 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8446 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.8071 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3482 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.8447 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8075 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3478 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6239 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7897 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7855 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1245 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1253 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3624 -DE/DX = 0.0 ! ! A13 A(2,7,16) 132.9941 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4367 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6239 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7857 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7897 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1253 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1245 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3624 -DE/DX = 0.0 ! ! A21 A(1,14,9) 132.9574 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.4376 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.2161 -DE/DX = -0.0002 ! ! A24 L(7,16,15,9,-1) 177.2621 -DE/DX = -0.0002 ! ! A25 L(8,9,14,7,-2) 180.0019 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9992 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.012 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1081 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0857 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0129 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9168 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8894 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0131 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0142 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0128 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.011 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0124 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0853 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1085 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0136 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8887 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9175 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0154 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0132 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0133 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0117 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.012 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0122 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00904164 RMS(Int)= 0.00367535 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00367534 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00367534 Iteration 1 RMS(Cart)= 0.00246665 RMS(Int)= 0.00100466 Iteration 2 RMS(Cart)= 0.00067400 RMS(Int)= 0.00109995 Iteration 3 RMS(Cart)= 0.00018428 RMS(Int)= 0.00115523 Iteration 4 RMS(Cart)= 0.00005039 RMS(Int)= 0.00117211 Iteration 5 RMS(Cart)= 0.00001378 RMS(Int)= 0.00117686 Iteration 6 RMS(Cart)= 0.00000377 RMS(Int)= 0.00117816 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00117852 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106256 0.000258 -1.048101 2 6 0 0.106591 -0.000262 4.747992 3 6 0 0.103562 0.000011 6.250289 4 1 0 -0.920615 0.000096 6.613140 5 1 0 0.633306 -0.879496 6.621035 6 1 0 0.633352 0.879599 6.620795 7 8 0 -0.868080 -0.000142 4.031491 8 8 0 1.363167 -0.000051 4.238959 9 1 0 1.291001 -0.000010 3.264541 10 6 0 -0.104325 -0.000011 -2.550402 11 1 0 0.919587 -0.000077 -2.914002 12 1 0 -0.634370 -0.879608 -2.920522 13 1 0 -0.634355 0.879487 -2.920761 14 8 0 0.868934 0.000165 -0.332319 15 8 0 -1.362466 0.000037 -0.538155 16 1 0 -1.289613 0.000005 0.436217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.800000 0.000000 3 C 7.301405 1.502300 0.000000 4 H 7.704401 2.129303 1.086554 0.000000 5 H 7.754777 2.135128 1.091611 1.785614 0.000000 6 H 7.754497 2.135187 1.091617 1.785609 1.759096 7 O 5.136403 1.209693 2.422220 2.582183 3.119801 8 O 5.487459 1.355764 2.373195 3.294297 2.642046 9 H 4.533344 1.898276 3.213208 4.013024 3.531588 10 C 1.502302 7.301441 8.803146 9.199828 9.242989 11 H 2.129305 7.705005 9.200550 9.703235 9.579784 12 H 2.135188 7.754249 9.242405 9.578441 9.625399 13 H 2.135132 7.754530 9.242627 9.578651 9.785033 14 O 1.209686 5.137190 6.626954 7.172299 7.012735 15 O 1.355769 5.486481 6.944940 7.164931 7.484028 16 H 1.898298 4.532194 5.978659 6.187935 6.536292 6 7 8 9 10 6 H 0.000000 7 O 3.119733 0.000000 8 O 2.641885 2.240871 0.000000 9 H 3.531382 2.291254 0.977087 0.000000 10 C 9.242767 6.626058 6.946147 5.980008 0.000000 11 H 9.579567 7.171864 7.166701 6.189696 1.086554 12 H 9.784613 7.011317 7.484781 6.537258 1.091617 13 H 9.625403 7.011576 7.485003 6.537467 1.091612 14 O 7.012467 4.696813 4.597917 3.621538 2.422216 15 O 7.483814 4.596312 5.499990 4.636958 2.373197 16 H 6.536091 3.619901 4.636603 3.828705 3.213223 11 12 13 14 15 11 H 0.000000 12 H 1.785609 0.000000 13 H 1.785613 1.759096 0.000000 14 O 2.582180 3.119731 3.119795 0.000000 15 O 3.294301 2.641889 2.642044 2.240874 0.000000 16 H 4.013045 3.531396 3.531594 2.291282 0.977091 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6543845 0.4393749 0.4097567 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 334.0787788736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001443 0.000138 -0.000001 Rot= 1.000000 -0.000022 0.000206 -0.000030 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343520608 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126853 -0.000071988 0.009434521 2 6 -0.002128448 0.000075569 -0.009437826 3 6 0.000145841 -0.000022224 -0.000708714 4 1 -0.000017820 -0.000002277 -0.000095485 5 1 -0.000005453 -0.000016406 -0.000063010 6 1 -0.000005738 0.000013411 -0.000078344 7 8 0.002573736 -0.000026580 0.004879769 8 8 0.000108331 -0.000020000 -0.002085003 9 1 -0.000715920 -0.000001395 0.005699695 10 6 -0.000145927 0.000021205 0.000708764 11 1 0.000017919 0.000002174 0.000095537 12 1 0.000005789 -0.000013450 0.000077946 13 1 0.000005506 0.000016304 0.000063338 14 8 -0.002571901 0.000025239 -0.004874655 15 8 -0.000105153 0.000019075 0.002086136 16 1 0.000712385 0.000001342 -0.005702669 ------------------------------------------------------------------- Cartesian Forces: Max 0.009437826 RMS 0.002597274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006160091 RMS 0.001300270 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00612 0.00743 0.00744 0.01677 0.01753 Eigenvalues --- 0.02748 0.03041 0.03320 0.03579 0.03961 Eigenvalues --- 0.06802 0.07081 0.07412 0.07451 0.07552 Eigenvalues --- 0.07567 0.11606 0.11843 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22447 Eigenvalues --- 0.23776 0.26718 0.30458 0.33045 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42058 0.45078 0.53114 0.62203 0.86508 Eigenvalues --- 0.897811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74784267D-04 EMin= 6.12390099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923084 RMS(Int)= 0.00002353 Iteration 2 RMS(Cart)= 0.00003198 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.96041 -0.00616 0.00000 0.00000 -0.00000 10.96041 R2 2.83894 -0.00095 0.00000 0.00002 0.00002 2.83896 R3 2.28598 -0.00362 0.00000 -0.00671 -0.00670 2.27927 R4 2.56203 -0.00120 0.00000 -0.00345 -0.00344 2.55859 R5 2.83894 -0.00095 0.00000 0.00002 0.00002 2.83895 R6 2.28599 -0.00363 0.00000 -0.00672 -0.00671 2.27928 R7 2.56202 -0.00120 0.00000 -0.00344 -0.00344 2.55859 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R10 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R11 6.84062 0.00213 0.00000 0.04661 0.04662 6.88725 R12 1.84643 -0.00350 0.00000 -0.01070 -0.01069 1.83574 R13 6.84371 0.00213 0.00000 0.04676 0.04677 6.89048 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R17 1.84644 -0.00350 0.00000 -0.01070 -0.01069 1.83574 A1 2.20269 -0.00035 0.00000 -0.00622 -0.00621 2.19648 A2 1.95770 -0.00061 0.00000 -0.00641 -0.00640 1.95129 A3 2.12280 0.00096 0.00000 0.01263 0.01262 2.13541 A4 2.20269 -0.00035 0.00000 -0.00622 -0.00621 2.19648 A5 1.95770 -0.00061 0.00000 -0.00641 -0.00640 1.95130 A6 2.12279 0.00096 0.00000 0.01263 0.01261 2.13541 A7 1.91330 -0.00011 0.00000 -0.00002 -0.00002 1.91328 A8 1.91613 -0.00005 0.00000 0.00003 0.00003 1.91615 A9 1.91620 -0.00007 0.00000 -0.00001 -0.00001 1.91619 A10 1.92205 0.00008 0.00000 -0.00001 -0.00001 1.92204 A11 1.92203 0.00009 0.00000 0.00000 0.00000 1.92203 A12 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A13 2.32142 -0.00039 0.00000 0.00091 0.00091 2.32232 A14 1.88176 -0.00127 0.00000 -0.00691 -0.00690 1.87486 A15 1.91330 -0.00011 0.00000 -0.00002 -0.00002 1.91328 A16 1.91620 -0.00007 0.00000 -0.00001 -0.00001 1.91619 A17 1.91613 -0.00005 0.00000 0.00003 0.00003 1.91615 A18 1.92203 0.00009 0.00000 0.00000 0.00000 1.92203 A19 1.92204 0.00008 0.00000 -0.00001 -0.00001 1.92204 A20 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A21 2.32078 -0.00039 0.00000 0.00087 0.00087 2.32165 A22 1.88178 -0.00127 0.00000 -0.00691 -0.00690 1.87488 A23 3.09871 0.00070 0.00000 -0.00663 -0.00662 3.09209 A24 3.09951 0.00070 0.00000 -0.00659 -0.00658 3.09293 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D1 -0.00023 0.00001 0.00000 0.00011 0.00011 -0.00011 D2 2.11333 -0.00000 0.00000 0.00010 0.00009 2.11342 D3 -2.11375 0.00002 0.00000 0.00012 0.00012 -2.11363 D4 -3.14134 -0.00001 0.00000 -0.00012 -0.00012 -3.14146 D5 -1.02779 -0.00002 0.00000 -0.00014 -0.00014 -1.02793 D6 1.02832 0.00000 0.00000 -0.00012 -0.00012 1.02820 D7 -3.14132 -0.00001 0.00000 -0.00012 -0.00012 -3.14144 D8 -0.00024 0.00001 0.00000 0.00013 0.00013 -0.00011 D9 3.14135 0.00001 0.00000 0.00011 0.00012 3.14147 D10 0.00021 -0.00001 0.00000 -0.00010 -0.00010 0.00010 D11 0.00024 -0.00001 0.00000 -0.00012 -0.00012 0.00012 D12 2.11376 -0.00002 0.00000 -0.00012 -0.00012 2.11364 D13 -2.11332 0.00000 0.00000 -0.00010 -0.00010 -2.11342 D14 3.14133 0.00001 0.00000 0.00013 0.00013 3.14146 D15 -1.02833 -0.00000 0.00000 0.00012 0.00012 -1.02820 D16 1.02778 0.00002 0.00000 0.00015 0.00015 1.02792 D17 3.14133 0.00001 0.00000 0.00013 0.00013 3.14146 D18 0.00028 -0.00001 0.00000 -0.00013 -0.00013 0.00015 D19 -3.14134 -0.00001 0.00000 -0.00012 -0.00012 -3.14146 D20 -0.00022 0.00001 0.00000 0.00011 0.00011 -0.00011 D21 -0.00026 0.00001 0.00000 0.00013 0.00013 -0.00012 D22 0.00021 -0.00001 0.00000 -0.00010 -0.00010 0.00010 Item Value Threshold Converged? Maximum Force 0.003286 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.034272 0.001800 NO RMS Displacement 0.009238 0.001200 NO Predicted change in Energy=-1.883697D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111068 0.000140 -1.047922 2 6 0 0.111425 -0.000131 4.747808 3 6 0 0.103444 -0.000005 6.250096 4 1 0 -0.921931 0.000032 6.609549 5 1 0 0.631966 -0.879536 6.622529 6 1 0 0.631984 0.879566 6.622419 7 8 0 -0.862463 -0.000069 4.036248 8 8 0 1.371187 -0.000015 4.251653 9 1 0 1.302152 0.000018 3.282677 10 6 0 -0.104240 -0.000017 -2.550218 11 1 0 0.920859 -0.000059 -2.910458 12 1 0 -0.633064 -0.879596 -2.922118 13 1 0 -0.633049 0.879506 -2.922265 14 8 0 0.863365 0.000100 -0.337112 15 8 0 -1.370453 0.000037 -0.550808 16 1 0 -1.300696 0.000030 0.418118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.799999 0.000000 3 C 7.301170 1.502309 0.000000 4 H 7.700284 2.129297 1.086554 0.000000 5 H 7.756401 2.135157 1.091612 1.785610 0.000000 6 H 7.756266 2.135185 1.091615 1.785608 1.759102 7 O 5.139395 1.206141 2.415388 2.573988 3.113781 8 O 5.502961 1.353946 2.366632 3.289083 2.634589 9 H 4.555357 1.887972 3.200387 4.001828 3.518150 10 C 1.502311 7.301212 8.802764 9.196192 9.244179 11 H 2.129299 7.700924 9.196952 9.696722 9.577828 12 H 2.135187 7.755997 9.243680 9.576527 9.628114 13 H 2.135160 7.756160 9.243817 9.576660 9.787624 14 O 1.206139 5.140217 6.630896 7.172405 7.018826 15 O 1.353947 5.501935 6.958783 7.174391 7.499339 16 H 1.887985 4.554152 5.998631 6.203006 6.557708 6 7 8 9 10 6 H 0.000000 7 O 3.113745 0.000000 8 O 2.634505 2.244012 0.000000 9 H 3.518041 2.292036 0.971432 0.000000 10 C 9.244077 6.629965 6.960053 6.000050 0.000000 11 H 9.577732 7.171957 7.176255 6.204862 1.086554 12 H 9.787399 7.017482 7.500245 6.558830 1.091615 13 H 9.628152 7.017634 7.500374 6.558948 1.091612 14 O 7.018695 4.701570 4.616779 3.646287 2.415387 15 O 7.499234 4.615099 5.529938 4.673160 2.366629 16 H 6.557605 3.644573 4.672788 3.870467 3.200394 11 12 13 14 15 11 H 0.000000 12 H 1.785608 0.000000 13 H 1.785610 1.759102 0.000000 14 O 2.573988 3.113747 3.113780 0.000000 15 O 3.289082 2.634503 2.634585 2.244016 0.000000 16 H 4.001840 3.518046 3.518151 2.292058 0.971434 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6390258 0.4382825 0.4087259 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 334.2475431225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.30D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001961 -0.000029 -0.000001 Rot= 1.000000 0.000005 -0.000283 0.000007 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343709502 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074020 -0.000036366 0.001873325 2 6 -0.000074437 0.000037938 -0.001873405 3 6 -0.000000374 -0.000011319 -0.000001181 4 1 -0.000000127 -0.000001133 -0.000000021 5 1 0.000000115 -0.000000753 0.000003932 6 1 -0.000000042 -0.000000730 -0.000003674 7 8 0.000005972 -0.000013202 0.000022905 8 8 -0.000001173 -0.000010109 0.000001452 9 1 0.000004640 -0.000000641 0.000020989 10 6 0.000000434 0.000010847 0.000001161 11 1 0.000000130 0.000001086 -0.000000001 12 1 0.000000046 0.000000703 0.000003522 13 1 -0.000000109 0.000000716 -0.000003768 14 8 -0.000005885 0.000012669 -0.000023432 15 8 0.000001307 0.000009771 -0.000001484 16 1 -0.000004516 0.000000522 -0.000020319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873405 RMS 0.000382853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357655 RMS 0.000197537 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 71 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1974D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00615 0.00743 0.00744 0.01689 0.01757 Eigenvalues --- 0.02752 0.03052 0.03324 0.03580 0.03962 Eigenvalues --- 0.06825 0.07107 0.07412 0.07451 0.07552 Eigenvalues --- 0.07568 0.11613 0.11844 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16726 0.22446 Eigenvalues --- 0.23787 0.26727 0.30461 0.33047 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42048 0.45082 0.53157 0.62198 0.86557 Eigenvalues --- 0.897841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.36799621D-08 EMin= 6.15008830D-03 Quartic linear search produced a step of 0.00582. Iteration 1 RMS(Cart)= 0.00021347 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 10.96041 -0.00136 -0.00000 0.00000 0.00000 10.96041 R2 2.83896 -0.00000 0.00000 0.00001 0.00001 2.83897 R3 2.27927 -0.00016 -0.00004 0.00000 -0.00004 2.27924 R4 2.55859 -0.00009 -0.00002 0.00000 -0.00002 2.55857 R5 2.83895 -0.00000 0.00000 0.00001 0.00002 2.83897 R6 2.27928 -0.00016 -0.00004 0.00000 -0.00004 2.27924 R7 2.55859 -0.00009 -0.00002 0.00000 -0.00002 2.55857 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R10 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R11 6.88725 -0.00024 0.00027 0.00012 0.00039 6.88764 R12 1.83574 -0.00026 -0.00006 0.00001 -0.00005 1.83569 R13 6.89048 -0.00023 0.00027 0.00013 0.00040 6.89089 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R17 1.83574 -0.00026 -0.00006 0.00002 -0.00005 1.83570 A1 2.19648 -0.00015 -0.00004 -0.00002 -0.00005 2.19642 A2 1.95129 -0.00015 -0.00004 -0.00001 -0.00004 1.95125 A3 2.13541 0.00031 0.00007 0.00002 0.00009 2.13551 A4 2.19648 -0.00015 -0.00004 -0.00002 -0.00005 2.19643 A5 1.95130 -0.00015 -0.00004 -0.00001 -0.00004 1.95126 A6 2.13541 0.00031 0.00007 0.00002 0.00010 2.13550 A7 1.91328 -0.00000 -0.00000 0.00000 0.00000 1.91328 A8 1.91615 0.00001 0.00000 0.00005 0.00005 1.91620 A9 1.91619 -0.00001 -0.00000 -0.00003 -0.00003 1.91616 A10 1.92204 -0.00000 -0.00000 -0.00001 -0.00001 1.92203 A11 1.92203 0.00000 0.00000 0.00000 0.00000 1.92204 A12 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A13 2.32232 0.00000 0.00001 0.00016 0.00017 2.32249 A14 1.87486 -0.00016 -0.00004 0.00002 -0.00002 1.87484 A15 1.91328 -0.00000 -0.00000 0.00000 0.00000 1.91328 A16 1.91619 -0.00001 -0.00000 -0.00003 -0.00003 1.91616 A17 1.91615 0.00001 0.00000 0.00004 0.00004 1.91620 A18 1.92203 0.00000 0.00000 0.00000 0.00000 1.92203 A19 1.92204 -0.00000 -0.00000 -0.00001 -0.00001 1.92203 A20 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A21 2.32165 0.00000 0.00001 0.00016 0.00017 2.32182 A22 1.87488 -0.00016 -0.00004 0.00002 -0.00002 1.87486 A23 3.09209 -0.00015 -0.00004 -0.00020 -0.00024 3.09184 A24 3.09293 -0.00015 -0.00004 -0.00020 -0.00024 3.09269 A25 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A26 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D1 -0.00011 0.00000 0.00000 0.00024 0.00024 0.00012 D2 2.11342 0.00000 0.00000 0.00022 0.00022 2.11365 D3 -2.11363 0.00000 0.00000 0.00022 0.00022 -2.11341 D4 -3.14146 -0.00000 -0.00000 -0.00026 -0.00026 3.14146 D5 -1.02793 -0.00000 -0.00000 -0.00027 -0.00028 -1.02820 D6 1.02820 -0.00000 -0.00000 -0.00028 -0.00028 1.02792 D7 -3.14144 -0.00001 -0.00000 -0.00028 -0.00028 3.14147 D8 -0.00011 0.00000 0.00000 0.00027 0.00027 0.00016 D9 3.14147 0.00001 0.00000 0.00026 0.00026 -3.14146 D10 0.00010 -0.00000 -0.00000 -0.00022 -0.00022 -0.00011 D11 0.00012 -0.00001 -0.00000 -0.00025 -0.00025 -0.00013 D12 2.11364 -0.00000 -0.00000 -0.00023 -0.00023 2.11341 D13 -2.11342 -0.00000 -0.00000 -0.00023 -0.00023 -2.11365 D14 3.14146 0.00000 0.00000 0.00027 0.00027 -3.14145 D15 -1.02820 0.00001 0.00000 0.00029 0.00029 -1.02791 D16 1.02792 0.00001 0.00000 0.00029 0.00029 1.02821 D17 3.14146 0.00001 0.00000 0.00029 0.00029 -3.14144 D18 0.00015 -0.00000 -0.00000 -0.00028 -0.00028 -0.00014 D19 -3.14146 -0.00001 -0.00000 -0.00027 -0.00027 3.14145 D20 -0.00011 0.00000 0.00000 0.00022 0.00022 0.00012 D21 -0.00012 0.00000 0.00000 0.00024 0.00024 0.00011 D22 0.00010 -0.00000 -0.00000 -0.00025 -0.00025 -0.00014 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000213 0.001200 YES Predicted change in Energy=-2.145295D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.8 -DE/DX = -0.0014 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2061 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3539 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2061 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3539 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.6446 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9714 -DE/DX = -0.0003 ! ! R13 R(9,14) 3.6463 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9714 -DE/DX = -0.0003 ! ! A1 A(10,1,14) 125.8488 -DE/DX = -0.0002 ! ! A2 A(10,1,15) 111.801 -DE/DX = -0.0002 ! ! A3 A(14,1,15) 122.3502 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.8489 -DE/DX = -0.0002 ! ! A5 A(3,2,8) 111.8013 -DE/DX = -0.0002 ! ! A6 A(7,2,8) 122.3498 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6229 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7875 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7896 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1247 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1243 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3625 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.0594 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4217 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.6229 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7896 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7876 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1242 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1246 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3625 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.0209 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.4227 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.1636 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 177.2118 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0006 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.998 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0064 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0903 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1023 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0074 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8959 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9115 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0087 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0064 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0072 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0068 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1027 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0899 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0076 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9116 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8957 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0074 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0084 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0077 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0061 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.007 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00905521 RMS(Int)= 0.00367409 Iteration 2 RMS(Cart)= 0.00002474 RMS(Int)= 0.00367408 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00367408 Iteration 1 RMS(Cart)= 0.00246861 RMS(Int)= 0.00100363 Iteration 2 RMS(Cart)= 0.00067407 RMS(Int)= 0.00109879 Iteration 3 RMS(Cart)= 0.00018417 RMS(Int)= 0.00115394 Iteration 4 RMS(Cart)= 0.00005033 RMS(Int)= 0.00117078 Iteration 5 RMS(Cart)= 0.00001375 RMS(Int)= 0.00117551 Iteration 6 RMS(Cart)= 0.00000376 RMS(Int)= 0.00117681 Iteration 7 RMS(Cart)= 0.00000103 RMS(Int)= 0.00117716 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108218 -0.000132 -1.063042 2 6 0 0.108573 0.000148 4.762926 3 6 0 0.104680 -0.000015 6.265238 4 1 0 -0.919712 -0.000056 6.627483 5 1 0 0.634228 -0.879593 6.636110 6 1 0 0.634217 0.879505 6.636257 7 8 0 -0.865582 0.000098 4.045833 8 8 0 1.365569 0.000029 4.254727 9 1 0 1.293823 0.000015 3.280327 10 6 0 -0.105477 -0.000003 -2.565359 11 1 0 0.918637 0.000036 -2.928388 12 1 0 -0.635293 -0.879534 -2.935953 13 1 0 -0.635314 0.879564 -2.935845 14 8 0 0.866482 -0.000063 -0.346702 15 8 0 -1.364832 -0.000017 -0.553884 16 1 0 -1.292363 0.000016 0.420467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.830000 0.000000 3 C 7.331372 1.502317 0.000000 4 H 7.733220 2.129306 1.086554 0.000000 5 H 7.784705 2.135200 1.091616 1.785606 0.000000 6 H 7.784868 2.135167 1.091613 1.785609 1.759098 7 O 5.164708 1.209628 2.422223 2.582217 3.119747 8 O 5.518217 1.355841 2.373183 3.294310 2.641890 9 H 4.564052 1.898135 3.213060 4.012878 3.531297 10 C 1.502319 7.331410 8.833097 9.228830 9.272965 11 H 2.129307 7.733855 9.229588 9.731094 9.609072 12 H 2.135170 7.784594 9.272703 9.608000 9.655883 13 H 2.135201 7.784459 9.272603 9.607905 9.814718 14 O 1.209621 5.165532 6.655681 7.199287 7.041817 15 O 1.355846 5.517190 6.975664 7.195148 7.514380 16 H 1.898157 4.562847 6.009415 6.218192 6.566558 6 7 8 9 10 6 H 0.000000 7 O 3.119783 0.000000 8 O 2.641977 2.240908 0.000000 9 H 3.531409 2.291076 0.977038 0.000000 10 C 9.273101 6.654744 6.976929 6.010830 0.000000 11 H 9.609204 7.198834 7.197006 6.220041 1.086554 12 H 9.814941 7.040747 7.515514 6.567894 1.091613 13 H 9.655922 7.040619 7.515413 6.567798 1.091616 14 O 7.041967 4.721696 4.628416 3.652117 2.422218 15 O 7.514511 4.626732 5.529722 4.665792 2.373184 16 H 6.566677 3.650400 4.665421 3.855795 3.213075 11 12 13 14 15 11 H 0.000000 12 H 1.785609 0.000000 13 H 1.785606 1.759098 0.000000 14 O 2.582213 3.119778 3.119743 0.000000 15 O 3.294313 2.641974 2.641892 2.240911 0.000000 16 H 4.012899 3.531417 3.531310 2.291105 0.977042 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6538653 0.4353171 0.4062226 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 333.5993018292 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.32D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001453 -0.000083 -0.000001 Rot= 1.000000 0.000012 0.000208 0.000016 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343419013 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127475 0.000039356 0.009366171 2 6 -0.002129156 -0.000040780 -0.009369807 3 6 0.000145769 0.000012084 -0.000708798 4 1 -0.000017675 0.000001250 -0.000095381 5 1 -0.000005570 -0.000014135 -0.000074794 6 1 -0.000005460 0.000015723 -0.000066464 7 8 0.002574531 0.000014277 0.004883766 8 8 0.000112583 0.000010789 -0.002085956 9 1 -0.000719187 0.000000747 0.005697322 10 6 -0.000145795 -0.000011606 0.000708797 11 1 0.000017785 -0.000001202 0.000095396 12 1 0.000005521 -0.000015652 0.000066584 13 1 0.000005632 0.000014124 0.000074609 14 8 -0.002572677 -0.000013831 -0.004878348 15 8 -0.000109163 -0.000010267 0.002087173 16 1 0.000715389 -0.000000877 -0.005700271 ------------------------------------------------------------------- Cartesian Forces: Max 0.009369807 RMS 0.002587144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006107719 RMS 0.001295256 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00610 0.00743 0.00744 0.01677 0.01750 Eigenvalues --- 0.02750 0.03041 0.03316 0.03580 0.03961 Eigenvalues --- 0.06814 0.07092 0.07412 0.07451 0.07552 Eigenvalues --- 0.07567 0.11610 0.11844 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22447 Eigenvalues --- 0.23780 0.26721 0.30460 0.33045 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42061 0.45077 0.53128 0.62209 0.86509 Eigenvalues --- 0.897851000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.74451123D-04 EMin= 6.09623226D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923645 RMS(Int)= 0.00002361 Iteration 2 RMS(Cart)= 0.00003205 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.01710 -0.00611 0.00000 0.00000 -0.00000 11.01710 R2 2.83897 -0.00095 0.00000 0.00001 0.00001 2.83899 R3 2.28585 -0.00362 0.00000 -0.00671 -0.00670 2.27915 R4 2.56218 -0.00120 0.00000 -0.00344 -0.00343 2.55874 R5 2.83897 -0.00095 0.00000 0.00001 0.00001 2.83898 R6 2.28587 -0.00362 0.00000 -0.00672 -0.00671 2.27915 R7 2.56217 -0.00120 0.00000 -0.00343 -0.00343 2.55874 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R10 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R11 6.89826 0.00214 0.00000 0.04660 0.04661 6.94487 R12 1.84633 -0.00349 0.00000 -0.01069 -0.01067 1.83566 R13 6.90150 0.00214 0.00000 0.04675 0.04676 6.94826 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R17 1.84634 -0.00349 0.00000 -0.01069 -0.01068 1.83566 A1 2.20276 -0.00034 0.00000 -0.00622 -0.00621 2.19655 A2 1.95759 -0.00061 0.00000 -0.00640 -0.00640 1.95119 A3 2.12284 0.00095 0.00000 0.01262 0.01261 2.13545 A4 2.20276 -0.00034 0.00000 -0.00622 -0.00621 2.19655 A5 1.95759 -0.00061 0.00000 -0.00640 -0.00640 1.95120 A6 2.12283 0.00095 0.00000 0.01262 0.01261 2.13544 A7 1.91328 -0.00011 0.00000 -0.00002 -0.00002 1.91326 A8 1.91620 -0.00007 0.00000 -0.00005 -0.00005 1.91614 A9 1.91616 -0.00006 0.00000 0.00007 0.00007 1.91623 A10 1.92203 0.00008 0.00000 0.00001 0.00001 1.92204 A11 1.92204 0.00008 0.00000 -0.00002 -0.00002 1.92202 A12 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A13 2.32253 -0.00039 0.00000 0.00089 0.00089 2.32342 A14 1.88150 -0.00127 0.00000 -0.00690 -0.00689 1.87461 A15 1.91328 -0.00011 0.00000 -0.00002 -0.00002 1.91326 A16 1.91616 -0.00006 0.00000 0.00007 0.00007 1.91623 A17 1.91620 -0.00007 0.00000 -0.00005 -0.00005 1.91615 A18 1.92203 0.00008 0.00000 -0.00002 -0.00002 1.92202 A19 1.92203 0.00008 0.00000 0.00001 0.00001 1.92203 A20 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A21 2.32187 -0.00039 0.00000 0.00085 0.00085 2.32272 A22 1.88152 -0.00127 0.00000 -0.00690 -0.00690 1.87463 A23 3.09781 0.00071 0.00000 -0.00661 -0.00660 3.09121 A24 3.09865 0.00071 0.00000 -0.00657 -0.00656 3.09209 A25 3.14160 -0.00000 0.00000 -0.00001 -0.00001 3.14160 A26 3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14155 D1 0.00012 -0.00001 0.00000 -0.00036 -0.00036 -0.00024 D2 2.11365 -0.00002 0.00000 -0.00035 -0.00035 2.11330 D3 -2.11341 0.00001 0.00000 -0.00033 -0.00033 -2.11374 D4 3.14146 0.00000 0.00000 0.00040 0.00039 -3.14133 D5 -1.02820 -0.00001 0.00000 0.00041 0.00041 -1.02780 D6 1.02792 0.00002 0.00000 0.00043 0.00043 1.02835 D7 3.14147 0.00001 0.00000 0.00041 0.00042 -3.14130 D8 0.00016 -0.00000 0.00000 -0.00041 -0.00041 -0.00025 D9 -3.14146 -0.00001 0.00000 -0.00039 -0.00039 3.14134 D10 -0.00011 0.00000 0.00000 0.00033 0.00033 0.00022 D11 -0.00013 0.00001 0.00000 0.00038 0.00038 0.00025 D12 2.11341 -0.00001 0.00000 0.00034 0.00034 2.11375 D13 -2.11365 0.00002 0.00000 0.00037 0.00037 -2.11329 D14 -3.14145 -0.00000 0.00000 -0.00041 -0.00041 3.14132 D15 -1.02791 -0.00002 0.00000 -0.00045 -0.00045 -1.02836 D16 1.02821 0.00001 0.00000 -0.00042 -0.00042 1.02779 D17 -3.14144 -0.00001 0.00000 -0.00043 -0.00043 3.14132 D18 -0.00014 0.00000 0.00000 0.00043 0.00043 0.00030 D19 3.14145 0.00001 0.00000 0.00040 0.00041 -3.14132 D20 0.00012 -0.00000 0.00000 -0.00034 -0.00035 -0.00023 D21 0.00011 -0.00000 0.00000 -0.00037 -0.00037 -0.00025 D22 -0.00014 0.00000 0.00000 0.00038 0.00038 0.00023 Item Value Threshold Converged? Maximum Force 0.003283 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034272 0.001800 NO RMS Displacement 0.009244 0.001200 NO Predicted change in Energy=-1.882030D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.113034 0.000277 -1.062861 2 6 0 0.113411 -0.000273 4.762739 3 6 0 0.104548 0.000003 6.265038 4 1 0 -0.921044 0.000081 6.623873 5 1 0 0.632832 -0.879505 6.637860 6 1 0 0.632866 0.879599 6.637624 7 8 0 -0.859955 -0.000149 4.050577 8 8 0 1.373592 -0.000040 4.267426 9 1 0 1.304984 0.000011 3.298463 10 6 0 -0.105379 -0.000023 -2.565168 11 1 0 0.919924 -0.000103 -2.924827 12 1 0 -0.633993 -0.879626 -2.937315 13 1 0 -0.633964 0.879477 -2.937581 14 8 0 0.860904 0.000179 -0.351483 15 8 0 -1.372820 0.000059 -0.566541 16 1 0 -1.303455 0.000034 0.402370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.829999 0.000000 3 C 7.331128 1.502325 0.000000 4 H 7.729085 2.129299 1.086555 0.000000 5 H 7.786619 2.135164 1.091611 1.785608 0.000000 6 H 7.786337 2.135229 1.091617 1.785602 1.759103 7 O 5.167701 1.206075 2.415389 2.574021 3.113794 8 O 5.533716 1.354028 2.366628 3.289102 2.634605 9 H 4.586057 1.887844 3.200252 4.001694 3.518083 10 C 1.502327 7.331173 8.832701 9.225171 9.274382 11 H 2.129301 7.729757 9.225967 9.724548 9.607329 12 H 2.135230 7.786059 9.273753 9.605862 9.658614 13 H 2.135167 7.786364 9.274000 9.606100 9.817732 14 O 1.206073 5.168560 6.659611 7.199370 7.048175 15 O 1.354029 5.532641 6.989498 7.204593 7.529918 16 H 1.887856 4.584794 6.029374 6.233245 6.588182 6 7 8 9 10 6 H 0.000000 7 O 3.113726 0.000000 8 O 2.634441 2.244049 0.000000 9 H 3.517871 2.291863 0.971389 0.000000 10 C 9.274164 6.658638 6.990829 6.030861 0.000000 11 H 9.607120 7.198905 7.206547 6.235191 1.086555 12 H 9.817294 7.046642 7.530761 6.589258 1.091617 13 H 9.658645 7.046926 7.531000 6.589479 1.091611 14 O 7.047907 4.726466 4.647275 3.676862 2.415389 15 O 7.529699 4.645515 5.559678 4.702009 2.366625 16 H 6.587972 3.675066 4.701621 3.897603 3.200260 11 12 13 14 15 11 H 0.000000 12 H 1.785602 0.000000 13 H 1.785607 1.759103 0.000000 14 O 2.574021 3.113728 3.113792 0.000000 15 O 3.289101 2.634441 2.634599 2.244053 0.000000 16 H 4.001706 3.517879 3.518083 2.291886 0.971391 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6385100 0.4342383 0.4052040 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 333.7702313889 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.35D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001958 0.000122 -0.000000 Rot= 1.000000 -0.000018 -0.000282 -0.000024 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343607700 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072225 -0.000075682 0.001806685 2 6 -0.000072637 0.000079051 -0.001806691 3 6 -0.000000358 -0.000023541 -0.000000975 4 1 -0.000000044 -0.000002417 -0.000000020 5 1 0.000000174 -0.000001599 0.000008292 6 1 -0.000000097 -0.000001627 -0.000008180 7 8 0.000005970 -0.000027473 0.000022801 8 8 -0.000001269 -0.000021189 0.000001425 9 1 0.000004800 -0.000001108 0.000021201 10 6 0.000000399 0.000022538 0.000000971 11 1 0.000000043 0.000002317 0.000000013 12 1 0.000000097 0.000001557 0.000007830 13 1 -0.000000173 0.000001531 -0.000007941 14 8 -0.000005845 0.000026307 -0.000023380 15 8 0.000001377 0.000020344 -0.000001467 16 1 -0.000004661 0.000000991 -0.000020564 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806691 RMS 0.000369584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001309561 RMS 0.000190604 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 72 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-04 DEPred=-1.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1972D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00612 0.00743 0.00744 0.01689 0.01756 Eigenvalues --- 0.02754 0.03053 0.03320 0.03580 0.03962 Eigenvalues --- 0.06837 0.07117 0.07412 0.07451 0.07552 Eigenvalues --- 0.07568 0.11616 0.11844 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16726 0.22446 Eigenvalues --- 0.23791 0.26729 0.30462 0.33047 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42050 0.45082 0.53171 0.62204 0.86558 Eigenvalues --- 0.897881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.23440633D-07 EMin= 6.12240074D-03 Quartic linear search produced a step of 0.00561. Iteration 1 RMS(Cart)= 0.00032294 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.01710 -0.00131 -0.00000 0.00000 0.00000 11.01710 R2 2.83899 -0.00000 0.00000 0.00002 0.00002 2.83900 R3 2.27915 -0.00016 -0.00004 0.00000 -0.00004 2.27911 R4 2.55874 -0.00008 -0.00002 -0.00000 -0.00002 2.55872 R5 2.83898 -0.00000 0.00000 0.00002 0.00002 2.83900 R6 2.27915 -0.00016 -0.00004 0.00000 -0.00004 2.27911 R7 2.55874 -0.00008 -0.00002 -0.00000 -0.00002 2.55872 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R11 6.94487 -0.00023 0.00026 0.00015 0.00041 6.94528 R12 1.83566 -0.00025 -0.00006 0.00001 -0.00005 1.83561 R13 6.94826 -0.00023 0.00026 0.00016 0.00042 6.94868 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R16 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R17 1.83566 -0.00025 -0.00006 0.00001 -0.00005 1.83561 A1 2.19655 -0.00015 -0.00003 -0.00002 -0.00005 2.19650 A2 1.95119 -0.00015 -0.00004 -0.00001 -0.00005 1.95114 A3 2.13545 0.00030 0.00007 0.00003 0.00010 2.13555 A4 2.19655 -0.00015 -0.00003 -0.00002 -0.00005 2.19650 A5 1.95120 -0.00015 -0.00004 -0.00001 -0.00005 1.95115 A6 2.13544 0.00030 0.00007 0.00003 0.00010 2.13554 A7 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91327 A8 1.91614 0.00001 -0.00000 0.00009 0.00009 1.91624 A9 1.91623 -0.00001 0.00000 -0.00008 -0.00008 1.91615 A10 1.92204 -0.00000 0.00000 -0.00002 -0.00002 1.92202 A11 1.92202 0.00000 -0.00000 0.00001 0.00001 1.92203 A12 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A13 2.32342 0.00000 0.00000 0.00017 0.00017 2.32359 A14 1.87461 -0.00016 -0.00004 0.00002 -0.00002 1.87459 A15 1.91326 -0.00000 -0.00000 0.00000 0.00000 1.91327 A16 1.91623 -0.00001 0.00000 -0.00008 -0.00008 1.91615 A17 1.91615 0.00001 -0.00000 0.00009 0.00009 1.91623 A18 1.92202 0.00000 -0.00000 0.00001 0.00001 1.92203 A19 1.92203 -0.00000 0.00000 -0.00002 -0.00002 1.92202 A20 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A21 2.32272 0.00000 0.00000 0.00017 0.00017 2.32289 A22 1.87463 -0.00016 -0.00004 0.00001 -0.00003 1.87460 A23 3.09121 -0.00014 -0.00004 -0.00021 -0.00025 3.09096 A24 3.09209 -0.00014 -0.00004 -0.00021 -0.00024 3.09185 A25 3.14160 0.00000 -0.00000 0.00002 0.00002 3.14161 A26 3.14155 0.00000 -0.00000 0.00003 0.00003 3.14158 D1 -0.00024 0.00001 -0.00000 0.00050 0.00050 0.00026 D2 2.11330 0.00001 -0.00000 0.00047 0.00046 2.11376 D3 -2.11374 0.00001 -0.00000 0.00046 0.00046 -2.11328 D4 -3.14133 -0.00001 0.00000 -0.00054 -0.00054 3.14131 D5 -1.02780 -0.00001 0.00000 -0.00057 -0.00057 -1.02837 D6 1.02835 -0.00001 0.00000 -0.00058 -0.00057 1.02777 D7 -3.14130 -0.00001 0.00000 -0.00058 -0.00058 3.14131 D8 -0.00025 0.00001 -0.00000 0.00057 0.00056 0.00031 D9 3.14134 0.00001 -0.00000 0.00054 0.00054 -3.14131 D10 0.00022 -0.00001 0.00000 -0.00046 -0.00046 -0.00023 D11 0.00025 -0.00001 0.00000 -0.00052 -0.00052 -0.00027 D12 2.11375 -0.00001 0.00000 -0.00048 -0.00048 2.11327 D13 -2.11329 -0.00001 0.00000 -0.00049 -0.00049 -2.11377 D14 3.14132 0.00001 -0.00000 0.00057 0.00057 -3.14130 D15 -1.02836 0.00001 -0.00000 0.00060 0.00060 -1.02776 D16 1.02779 0.00001 -0.00000 0.00060 0.00060 1.02839 D17 3.14132 0.00001 -0.00000 0.00060 0.00060 -3.14127 D18 0.00030 -0.00001 0.00000 -0.00059 -0.00059 -0.00029 D19 -3.14132 -0.00001 0.00000 -0.00056 -0.00056 3.14130 D20 -0.00023 0.00001 -0.00000 0.00048 0.00048 0.00025 D21 -0.00025 0.00001 -0.00000 0.00051 0.00051 0.00025 D22 0.00023 -0.00001 0.00000 -0.00051 -0.00051 -0.00027 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001106 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-6.600607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.83 -DE/DX = -0.0013 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2061 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.354 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2061 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.354 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.6751 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9714 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.6769 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9714 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.853 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7949 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3521 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.853 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7953 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3517 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.622 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.787 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7918 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1245 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1236 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3626 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.1223 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.4072 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.622 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7917 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7871 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1236 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1245 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3626 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.0819 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.4082 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.1131 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 177.1636 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0002 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9975 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0136 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.083 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1084 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0149 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8885 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9201 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0167 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0146 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0146 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0127 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0143 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1091 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0823 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0154 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9206 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8879 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0157 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0154 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0132 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0145 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0133 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00906870 RMS(Int)= 0.00367284 Iteration 2 RMS(Cart)= 0.00002495 RMS(Int)= 0.00367283 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00367283 Iteration 1 RMS(Cart)= 0.00247056 RMS(Int)= 0.00100262 Iteration 2 RMS(Cart)= 0.00067415 RMS(Int)= 0.00109765 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00115268 Iteration 4 RMS(Cart)= 0.00005027 RMS(Int)= 0.00116947 Iteration 5 RMS(Cart)= 0.00001373 RMS(Int)= 0.00117418 Iteration 6 RMS(Cart)= 0.00000375 RMS(Int)= 0.00117548 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00117583 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110168 -0.000285 -1.077982 2 6 0 0.110544 0.000311 4.777859 3 6 0 0.105801 -0.000026 6.280185 4 1 0 -0.918802 -0.000118 6.641834 5 1 0 0.635139 -0.879634 6.651294 6 1 0 0.635105 0.879465 6.651597 7 8 0 -0.863105 0.000200 4.060190 8 8 0 1.367951 0.000063 4.270484 9 1 0 1.296618 0.000031 3.296103 10 6 0 -0.106633 -0.000000 -2.580313 11 1 0 0.917679 0.000078 -2.942785 12 1 0 -0.636236 -0.879504 -2.951272 13 1 0 -0.636268 0.879596 -2.951026 14 8 0 0.864053 -0.000159 -0.361101 15 8 0 -1.367175 -0.000037 -0.569601 16 1 0 -1.295084 0.000020 0.404728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.860000 0.000000 3 C 7.361336 1.502333 0.000000 4 H 7.762052 2.129308 1.086555 0.000000 5 H 7.814758 2.135242 1.091618 1.785601 0.000000 6 H 7.815100 2.135175 1.091612 1.785606 1.759100 7 O 5.193046 1.209563 2.422222 2.582245 3.119722 8 O 5.548957 1.355914 2.373167 3.294320 2.641805 9 H 4.594744 1.897992 3.212910 4.012730 3.531100 10 C 1.502335 7.361377 8.863045 9.257841 9.303040 11 H 2.129310 7.762720 9.258635 9.758974 9.638468 12 H 2.135178 7.814808 9.302897 9.637471 9.686364 13 H 2.135243 7.814508 9.302669 9.637255 9.844587 14 O 1.209556 5.193909 6.684431 7.226317 7.071036 15 O 1.355920 5.547881 7.006371 7.225360 7.544817 16 H 1.898014 4.593481 6.040155 6.248446 6.596903 6 7 8 9 10 6 H 0.000000 7 O 3.119797 0.000000 8 O 2.641991 2.240945 0.000000 9 H 3.531337 2.290902 0.976988 0.000000 10 C 9.303322 6.683452 7.007697 6.041638 0.000000 11 H 9.638742 7.225846 7.227308 6.250386 1.086555 12 H 9.845069 7.070074 7.546135 6.598424 1.091612 13 H 9.686421 7.069790 7.545904 6.598205 1.091618 14 O 7.071357 4.746671 4.658915 3.682697 2.422217 15 O 7.545088 4.657150 5.559436 4.694621 2.373169 16 H 6.597153 3.680897 4.694233 3.882908 3.212925 11 12 13 14 15 11 H 0.000000 12 H 1.785606 0.000000 13 H 1.785601 1.759100 0.000000 14 O 2.582241 3.119792 3.119718 0.000000 15 O 3.294323 2.641986 2.641811 2.240949 0.000000 16 H 4.012750 3.531343 3.531115 2.290931 0.976992 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6533508 0.4313135 0.4027315 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 333.1250372575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.37D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001460 -0.000167 -0.000001 Rot= 1.000000 0.000025 0.000209 0.000034 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343321295 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126889 0.000082451 0.009296188 2 6 -0.002128636 -0.000085791 -0.009300043 3 6 0.000145609 0.000025333 -0.000708259 4 1 -0.000017541 0.000002603 -0.000095240 5 1 -0.000005607 -0.000013227 -0.000079325 6 1 -0.000005301 0.000016640 -0.000061872 7 8 0.002573964 0.000030069 0.004885138 8 8 0.000116545 0.000022677 -0.002085756 9 1 -0.000721863 0.000001595 0.005692011 10 6 -0.000145617 -0.000024274 0.000708238 11 1 0.000017660 -0.000002496 0.000095241 12 1 0.000005367 -0.000016526 0.000062190 13 1 0.000005672 0.000013252 0.000078942 14 8 -0.002572052 -0.000028941 -0.004879453 15 8 -0.000112941 -0.000021595 0.002087046 16 1 0.000717851 -0.000001769 -0.005695047 ------------------------------------------------------------------- Cartesian Forces: Max 0.009300043 RMS 0.002576271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006054443 RMS 0.001289836 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00607 0.00743 0.00744 0.01677 0.01748 Eigenvalues --- 0.02751 0.03041 0.03311 0.03580 0.03961 Eigenvalues --- 0.06826 0.07102 0.07412 0.07451 0.07552 Eigenvalues --- 0.07567 0.11614 0.11844 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22447 Eigenvalues --- 0.23784 0.26723 0.30461 0.33046 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42064 0.45077 0.53142 0.62215 0.86510 Eigenvalues --- 0.897901000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73763578D-04 EMin= 6.06883339D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00923831 RMS(Int)= 0.00002351 Iteration 2 RMS(Cart)= 0.00003188 RMS(Int)= 0.00000371 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000371 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.07379 -0.00605 0.00000 0.00000 -0.00000 11.07379 R2 2.83900 -0.00094 0.00000 0.00001 0.00001 2.83902 R3 2.28573 -0.00362 0.00000 -0.00671 -0.00670 2.27903 R4 2.56232 -0.00119 0.00000 -0.00343 -0.00342 2.55889 R5 2.83900 -0.00095 0.00000 0.00001 0.00001 2.83901 R6 2.28574 -0.00362 0.00000 -0.00672 -0.00671 2.27903 R7 2.56231 -0.00119 0.00000 -0.00342 -0.00341 2.55889 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R11 6.95589 0.00215 0.00000 0.04657 0.04658 7.00247 R12 1.84624 -0.00348 0.00000 -0.01067 -0.01066 1.83558 R13 6.95929 0.00214 0.00000 0.04673 0.04674 7.00603 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06286 -0.00002 0.00000 -0.00000 -0.00000 2.06285 R17 1.84625 -0.00348 0.00000 -0.01068 -0.01067 1.83558 A1 2.20283 -0.00034 0.00000 -0.00622 -0.00621 2.19662 A2 1.95748 -0.00060 0.00000 -0.00640 -0.00639 1.95109 A3 2.12288 0.00094 0.00000 0.01261 0.01260 2.13548 A4 2.20283 -0.00034 0.00000 -0.00622 -0.00621 2.19662 A5 1.95748 -0.00060 0.00000 -0.00639 -0.00639 1.95109 A6 2.12288 0.00094 0.00000 0.01261 0.01260 2.13547 A7 1.91327 -0.00011 0.00000 -0.00002 -0.00002 1.91325 A8 1.91624 -0.00008 0.00000 -0.00002 -0.00002 1.91622 A9 1.91615 -0.00005 0.00000 0.00003 0.00003 1.91618 A10 1.92202 0.00009 0.00000 0.00000 0.00000 1.92202 A11 1.92203 0.00008 0.00000 -0.00001 -0.00001 1.92202 A12 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A13 2.32361 -0.00039 0.00000 0.00088 0.00088 2.32449 A14 1.88125 -0.00126 0.00000 -0.00689 -0.00688 1.87436 A15 1.91327 -0.00011 0.00000 -0.00002 -0.00002 1.91325 A16 1.91615 -0.00005 0.00000 0.00003 0.00003 1.91618 A17 1.91623 -0.00008 0.00000 -0.00002 -0.00002 1.91622 A18 1.92203 0.00008 0.00000 -0.00001 -0.00001 1.92202 A19 1.92202 0.00009 0.00000 0.00000 0.00000 1.92202 A20 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A21 2.32291 -0.00040 0.00000 0.00084 0.00084 2.32375 A22 1.88127 -0.00126 0.00000 -0.00689 -0.00689 1.87438 A23 3.09694 0.00072 0.00000 -0.00660 -0.00659 3.09035 A24 3.09782 0.00072 0.00000 -0.00655 -0.00655 3.09127 A25 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14163 A26 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D1 0.00026 -0.00001 0.00000 -0.00014 -0.00014 0.00012 D2 2.11376 -0.00002 0.00000 -0.00015 -0.00014 2.11362 D3 -2.11328 0.00000 0.00000 -0.00012 -0.00012 -2.11340 D4 3.14131 0.00001 0.00000 0.00015 0.00015 3.14146 D5 -1.02837 -0.00000 0.00000 0.00015 0.00015 -1.02822 D6 1.02777 0.00002 0.00000 0.00017 0.00017 1.02795 D7 3.14131 0.00001 0.00000 0.00016 0.00016 3.14146 D8 0.00031 -0.00001 0.00000 -0.00016 -0.00016 0.00014 D9 -3.14131 -0.00001 0.00000 -0.00015 -0.00015 -3.14146 D10 -0.00023 0.00001 0.00000 0.00013 0.00013 -0.00011 D11 -0.00027 0.00001 0.00000 0.00015 0.00015 -0.00012 D12 2.11327 -0.00000 0.00000 0.00013 0.00013 2.11340 D13 -2.11377 0.00002 0.00000 0.00015 0.00015 -2.11362 D14 -3.14129 -0.00001 0.00000 -0.00016 -0.00016 -3.14145 D15 -1.02776 -0.00002 0.00000 -0.00018 -0.00018 -1.02794 D16 1.02839 0.00000 0.00000 -0.00016 -0.00016 1.02823 D17 -3.14127 -0.00001 0.00000 -0.00016 -0.00016 -3.14142 D18 -0.00029 0.00001 0.00000 0.00017 0.00017 -0.00012 D19 3.14130 0.00001 0.00000 0.00016 0.00016 3.14146 D20 0.00024 -0.00001 0.00000 -0.00013 -0.00013 0.00011 D21 0.00025 -0.00001 0.00000 -0.00014 -0.00014 0.00011 D22 -0.00028 0.00001 0.00000 0.00016 0.00016 -0.00012 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034265 0.001800 NO RMS Displacement 0.009246 0.001200 NO Predicted change in Energy=-1.878570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114987 -0.000128 -1.077799 2 6 0 0.115386 0.000153 4.777671 3 6 0 0.105654 -0.000026 6.279980 4 1 0 -0.920151 -0.000077 6.638205 5 1 0 0.633739 -0.879609 6.652919 6 1 0 0.633717 0.879496 6.653089 7 8 0 -0.857467 0.000112 4.064915 8 8 0 1.375978 0.000048 4.283187 9 1 0 1.307794 0.000048 3.314236 10 6 0 -0.106521 -0.000013 -2.580117 11 1 0 0.918983 0.000014 -2.939206 12 1 0 -0.634906 -0.879544 -2.952746 13 1 0 -0.634911 0.879561 -2.952648 14 8 0 0.858465 -0.000070 -0.365864 15 8 0 -1.375166 -0.000002 -0.582261 16 1 0 -1.306188 0.000035 0.386635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.859999 0.000000 3 C 7.361086 1.502341 0.000000 4 H 7.757899 2.129301 1.086555 0.000000 5 H 7.816525 2.135235 1.091616 1.785600 0.000000 6 H 7.816708 2.135206 1.091613 1.785602 1.759105 7 O 5.196035 1.206011 2.415391 2.574054 3.113739 8 O 5.564453 1.354107 2.366623 3.289122 2.634453 9 H 4.616738 1.887718 3.200122 4.001564 3.517805 10 C 1.502343 7.361134 8.862637 9.254159 9.304334 11 H 2.129303 7.758605 9.254993 9.752395 9.636595 12 H 2.135209 7.816403 9.304043 9.635413 9.689080 13 H 2.135236 7.816273 9.303952 9.635330 9.847389 14 O 1.206010 5.196934 6.688346 7.226373 7.077246 15 O 1.354108 5.563327 7.020198 7.234788 7.560240 16 H 1.887731 4.615416 6.060100 6.263477 6.618414 6 7 8 9 10 6 H 0.000000 7 O 3.113774 0.000000 8 O 2.634543 2.244085 0.000000 9 H 3.517918 2.291697 0.971347 0.000000 10 C 9.304493 6.687329 7.021591 6.061657 0.000000 11 H 9.636752 7.225890 7.236837 6.265517 1.086555 12 H 9.847624 7.076079 7.561486 6.619882 1.091613 13 H 9.689148 7.075955 7.561384 6.619779 1.091616 14 O 7.077419 4.751444 4.677766 3.707430 2.415391 15 O 7.560384 4.675923 5.589398 4.730852 2.366620 16 H 6.618544 3.705549 4.730447 3.924761 3.200129 11 12 13 14 15 11 H 0.000000 12 H 1.785602 0.000000 13 H 1.785600 1.759105 0.000000 14 O 2.574053 3.113774 3.113739 0.000000 15 O 3.289120 2.634536 2.634453 2.244089 0.000000 16 H 4.001576 3.517919 3.517811 2.291720 0.971348 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6380020 0.4302484 0.4017251 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 333.2979657801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.40D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001954 0.000049 -0.000000 Rot= 1.000000 -0.000007 -0.000282 -0.000009 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343509676 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070025 0.000037338 0.001740919 2 6 -0.000070449 -0.000039112 -0.001741055 3 6 -0.000000352 0.000011666 -0.000001181 4 1 -0.000000011 0.000001164 -0.000000016 5 1 -0.000000014 0.000000760 -0.000003828 6 1 0.000000140 0.000000759 0.000003983 7 8 0.000005626 0.000013645 0.000022086 8 8 -0.000001491 0.000010539 0.000001609 9 1 0.000004966 0.000000526 0.000021019 10 6 0.000000449 -0.000011142 0.000001125 11 1 0.000000019 -0.000001113 -0.000000033 12 1 -0.000000133 -0.000000719 -0.000003802 13 1 0.000000020 -0.000000733 0.000003658 14 8 -0.000005544 -0.000012989 -0.000022661 15 8 0.000001671 -0.000009946 -0.000001590 16 1 -0.000004922 -0.000000643 -0.000020233 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741055 RMS 0.000355836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262480 RMS 0.000183653 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 73 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1952D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00610 0.00743 0.00744 0.01689 0.01754 Eigenvalues --- 0.02755 0.03052 0.03315 0.03581 0.03962 Eigenvalues --- 0.06850 0.07127 0.07412 0.07451 0.07552 Eigenvalues --- 0.07568 0.11620 0.11845 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16726 0.22446 Eigenvalues --- 0.23795 0.26732 0.30463 0.33048 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42054 0.45081 0.53184 0.62209 0.86561 Eigenvalues --- 0.897931000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.60275870D-08 EMin= 6.09518347D-03 Quartic linear search produced a step of 0.00583. Iteration 1 RMS(Cart)= 0.00022530 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.07379 -0.00126 -0.00000 0.00000 0.00000 11.07379 R2 2.83902 -0.00000 0.00000 0.00001 0.00001 2.83903 R3 2.27903 -0.00015 -0.00004 0.00000 -0.00003 2.27899 R4 2.55889 -0.00008 -0.00002 0.00000 -0.00002 2.55887 R5 2.83901 -0.00000 0.00000 0.00001 0.00001 2.83903 R6 2.27903 -0.00015 -0.00004 0.00000 -0.00003 2.27900 R7 2.55889 -0.00008 -0.00002 0.00000 -0.00002 2.55887 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R11 7.00247 -0.00022 0.00027 0.00013 0.00040 7.00287 R12 1.83558 -0.00024 -0.00006 0.00001 -0.00005 1.83553 R13 7.00603 -0.00022 0.00027 0.00014 0.00041 7.00644 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R16 2.06285 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R17 1.83558 -0.00024 -0.00006 0.00001 -0.00005 1.83554 A1 2.19662 -0.00014 -0.00004 -0.00001 -0.00005 2.19657 A2 1.95109 -0.00014 -0.00004 -0.00001 -0.00004 1.95104 A3 2.13548 0.00029 0.00007 0.00002 0.00009 2.13557 A4 2.19662 -0.00014 -0.00004 -0.00001 -0.00005 2.19657 A5 1.95109 -0.00014 -0.00004 -0.00001 -0.00004 1.95105 A6 2.13547 0.00029 0.00007 0.00002 0.00010 2.13557 A7 1.91325 -0.00000 -0.00000 0.00000 0.00000 1.91325 A8 1.91622 -0.00001 -0.00000 -0.00003 -0.00003 1.91619 A9 1.91618 0.00001 0.00000 0.00005 0.00005 1.91623 A10 1.92202 0.00000 0.00000 0.00000 0.00000 1.92202 A11 1.92202 -0.00000 -0.00000 -0.00001 -0.00001 1.92201 A12 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A13 2.32449 0.00000 0.00001 0.00018 0.00018 2.32467 A14 1.87436 -0.00015 -0.00004 0.00002 -0.00002 1.87434 A15 1.91325 0.00000 -0.00000 0.00000 0.00000 1.91325 A16 1.91618 0.00001 0.00000 0.00004 0.00004 1.91623 A17 1.91622 -0.00001 -0.00000 -0.00003 -0.00003 1.91619 A18 1.92202 -0.00000 -0.00000 -0.00001 -0.00001 1.92201 A19 1.92202 0.00000 0.00000 0.00000 0.00000 1.92202 A20 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87382 A21 2.32375 0.00000 0.00000 0.00018 0.00018 2.32393 A22 1.87438 -0.00015 -0.00004 0.00002 -0.00002 1.87435 A23 3.09035 -0.00014 -0.00004 -0.00022 -0.00025 3.09010 A24 3.09127 -0.00014 -0.00004 -0.00021 -0.00025 3.09102 A25 3.14163 -0.00000 0.00000 -0.00003 -0.00003 3.14160 A26 3.14157 -0.00000 -0.00000 0.00001 0.00001 3.14157 D1 0.00012 -0.00001 -0.00000 -0.00024 -0.00024 -0.00013 D2 2.11362 -0.00000 -0.00000 -0.00023 -0.00023 2.11339 D3 -2.11340 -0.00000 -0.00000 -0.00023 -0.00023 -2.11363 D4 3.14146 0.00000 0.00000 0.00027 0.00027 -3.14145 D5 -1.02822 0.00001 0.00000 0.00028 0.00028 -1.02794 D6 1.02795 0.00001 0.00000 0.00028 0.00028 1.02823 D7 3.14146 0.00001 0.00000 0.00028 0.00028 -3.14144 D8 0.00014 -0.00000 -0.00000 -0.00028 -0.00028 -0.00013 D9 -3.14146 -0.00001 -0.00000 -0.00026 -0.00026 3.14146 D10 -0.00011 0.00000 0.00000 0.00022 0.00023 0.00012 D11 -0.00012 0.00001 0.00000 0.00025 0.00025 0.00013 D12 2.11340 0.00000 0.00000 0.00024 0.00024 2.11364 D13 -2.11362 0.00000 0.00000 0.00024 0.00024 -2.11338 D14 -3.14145 -0.00000 -0.00000 -0.00028 -0.00028 3.14145 D15 -1.02794 -0.00001 -0.00000 -0.00029 -0.00030 -1.02823 D16 1.02823 -0.00001 -0.00000 -0.00030 -0.00030 1.02793 D17 -3.14142 -0.00001 -0.00000 -0.00030 -0.00030 3.14146 D18 -0.00012 0.00000 0.00000 0.00029 0.00029 0.00017 D19 3.14146 0.00001 0.00000 0.00027 0.00028 -3.14145 D20 0.00011 -0.00000 -0.00000 -0.00024 -0.00024 -0.00013 D21 0.00011 -0.00000 -0.00000 -0.00027 -0.00027 -0.00015 D22 -0.00012 0.00000 0.00000 0.00023 0.00023 0.00011 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-2.277030D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.86 -DE/DX = -0.0013 ! ! R2 R(1,10) 1.5023 -DE/DX = 0.0 ! ! R3 R(1,14) 1.206 -DE/DX = -0.0002 ! ! R4 R(1,15) 1.3541 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R6 R(2,7) 1.206 -DE/DX = -0.0002 ! ! R7 R(2,8) 1.3541 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.7055 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9713 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.7074 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9713 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.857 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.789 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.354 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.857 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7894 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3536 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6211 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7913 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7891 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1235 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1239 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3627 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.1835 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3931 -DE/DX = -0.0002 ! ! A15 A(1,10,11) 109.621 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7892 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7912 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1238 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1234 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3627 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.1411 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.394 -DE/DX = -0.0002 ! ! A23 L(8,9,14,7,-1) 177.064 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 177.1169 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0019 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9984 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0067 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1015 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0889 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0075 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9127 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.897 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0074 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0082 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0075 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0069 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0887 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1016 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.008 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8964 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9132 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0096 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0067 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0078 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0065 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0065 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0067 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00908211 RMS(Int)= 0.00367162 Iteration 2 RMS(Cart)= 0.00002517 RMS(Int)= 0.00367161 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00367161 Iteration 1 RMS(Cart)= 0.00247252 RMS(Int)= 0.00100163 Iteration 2 RMS(Cart)= 0.00067424 RMS(Int)= 0.00109652 Iteration 3 RMS(Cart)= 0.00018397 RMS(Int)= 0.00115144 Iteration 4 RMS(Cart)= 0.00005021 RMS(Int)= 0.00116819 Iteration 5 RMS(Cart)= 0.00001370 RMS(Int)= 0.00117288 Iteration 6 RMS(Cart)= 0.00000374 RMS(Int)= 0.00117417 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00117452 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112107 0.000145 -1.092923 2 6 0 0.112504 -0.000140 4.792793 3 6 0 0.106924 0.000001 6.295131 4 1 0 -0.917886 0.000046 6.656192 5 1 0 0.636013 -0.879531 6.666761 6 1 0 0.636041 0.879570 6.666641 7 8 0 -0.860647 -0.000065 4.074550 8 8 0 1.370313 -0.000022 4.286222 9 1 0 1.299386 0.000006 3.311857 10 6 0 -0.107791 -0.000012 -2.595266 11 1 0 0.916715 -0.000050 -2.957190 12 1 0 -0.637211 -0.879592 -2.966322 13 1 0 -0.637203 0.879509 -2.966463 14 8 0 0.861643 0.000097 -0.375504 15 8 0 -1.369498 0.000025 -0.585298 16 1 0 -1.297778 0.000014 0.389013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.890000 0.000000 3 C 7.391299 1.502348 0.000000 4 H 7.790896 2.129310 1.086555 0.000000 5 H 7.845138 2.135215 1.091614 1.785601 0.000000 6 H 7.844995 2.135249 1.091617 1.785598 1.759101 7 O 5.221406 1.209502 2.422225 2.582277 3.119777 8 O 5.579674 1.355986 2.373156 3.294331 2.641912 9 H 4.625408 1.897857 3.212769 4.012589 3.531151 10 C 1.502350 7.391343 8.892989 9.286859 9.333378 11 H 2.129312 7.791597 9.287691 9.786873 9.668128 12 H 2.135251 7.844703 9.332841 9.666712 9.716860 13 H 2.135219 7.844864 9.332972 9.666836 9.874932 14 O 1.209495 5.222308 6.713193 7.253377 7.100573 15 O 1.355992 5.578547 7.037053 7.255558 7.575490 16 H 1.897880 4.624086 6.070865 6.278682 6.627462 6 7 8 9 10 6 H 0.000000 7 O 3.119739 0.000000 8 O 2.641824 2.240979 0.000000 9 H 3.531039 2.290730 0.976942 0.000000 10 C 9.333267 6.712171 7.038442 6.072418 0.000000 11 H 9.668021 7.252888 7.257600 6.280716 1.086555 12 H 9.874705 7.099110 7.576488 6.628698 1.091617 13 H 9.716884 7.099256 7.576617 6.628816 1.091614 14 O 7.100435 4.771714 4.689395 3.713253 2.422220 15 O 7.575381 4.687548 5.589120 4.723427 2.373158 16 H 6.627359 3.711369 4.723022 3.910023 3.212786 11 12 13 14 15 11 H 0.000000 12 H 1.785598 0.000000 13 H 1.785601 1.759101 0.000000 14 O 2.582274 3.119736 3.119771 0.000000 15 O 3.294335 2.641826 2.641912 2.240982 0.000000 16 H 4.012612 3.531052 3.531160 2.290760 0.976947 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6528573 0.4273643 0.3992839 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 332.6557229074 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.42D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001467 0.000075 -0.000001 Rot= 1.000000 -0.000012 0.000210 -0.000017 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343227029 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127427 -0.000040151 0.009232981 2 6 -0.002129238 0.000042356 -0.009236830 3 6 0.000145522 -0.000012458 -0.000707557 4 1 -0.000017472 -0.000001283 -0.000095156 5 1 -0.000005397 -0.000015748 -0.000066405 6 1 -0.000005494 0.000014116 -0.000075017 7 8 0.002574787 -0.000014944 0.004889133 8 8 0.000120436 -0.000011241 -0.002086577 9 1 -0.000724729 -0.000000755 0.005689496 10 6 -0.000145598 0.000011867 0.000707587 11 1 0.000017587 0.000001223 0.000095203 12 1 0.000005558 -0.000014118 0.000074761 13 1 0.000005458 0.000015669 0.000066584 14 8 -0.002572716 0.000014090 -0.004883202 15 8 -0.000116749 0.000010749 0.002087883 16 1 0.000720618 0.000000627 -0.005692884 ------------------------------------------------------------------- Cartesian Forces: Max 0.009236830 RMS 0.002566926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006005402 RMS 0.001285184 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00604 0.00743 0.00744 0.01677 0.01746 Eigenvalues --- 0.02753 0.03041 0.03306 0.03580 0.03961 Eigenvalues --- 0.06839 0.07112 0.07412 0.07451 0.07552 Eigenvalues --- 0.07568 0.11617 0.11845 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22448 Eigenvalues --- 0.23788 0.26726 0.30462 0.33046 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42068 0.45077 0.53155 0.62220 0.86513 Eigenvalues --- 0.897951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.73478653D-04 EMin= 6.04166332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00925158 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00003204 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.13049 -0.00601 0.00000 0.00000 -0.00000 11.13049 R2 2.83903 -0.00094 0.00000 0.00001 0.00001 2.83904 R3 2.28561 -0.00361 0.00000 -0.00671 -0.00670 2.27891 R4 2.56245 -0.00119 0.00000 -0.00342 -0.00342 2.55904 R5 2.83903 -0.00094 0.00000 0.00001 0.00001 2.83904 R6 2.28563 -0.00362 0.00000 -0.00672 -0.00671 2.27892 R7 2.56244 -0.00119 0.00000 -0.00341 -0.00340 2.55904 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R11 7.01347 0.00215 0.00000 0.04657 0.04658 7.06005 R12 1.84615 -0.00347 0.00000 -0.01066 -0.01065 1.83550 R13 7.01703 0.00215 0.00000 0.04673 0.04674 7.06377 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R16 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R17 1.84616 -0.00347 0.00000 -0.01067 -0.01066 1.83551 A1 2.20290 -0.00033 0.00000 -0.00621 -0.00621 2.19669 A2 1.95737 -0.00059 0.00000 -0.00639 -0.00638 1.95099 A3 2.12292 0.00093 0.00000 0.01261 0.01259 2.13551 A4 2.20290 -0.00033 0.00000 -0.00621 -0.00621 2.19669 A5 1.95738 -0.00059 0.00000 -0.00639 -0.00638 1.95099 A6 2.12291 0.00093 0.00000 0.01260 0.01259 2.13550 A7 1.91325 -0.00011 0.00000 -0.00002 -0.00002 1.91323 A8 1.91619 -0.00006 0.00000 0.00008 0.00008 1.91626 A9 1.91623 -0.00007 0.00000 -0.00006 -0.00006 1.91617 A10 1.92202 0.00008 0.00000 -0.00002 -0.00002 1.92200 A11 1.92201 0.00008 0.00000 0.00001 0.00001 1.92202 A12 1.87382 0.00008 0.00000 0.00001 0.00001 1.87384 A13 2.32467 -0.00040 0.00000 0.00087 0.00087 2.32554 A14 1.88100 -0.00125 0.00000 -0.00688 -0.00688 1.87412 A15 1.91325 -0.00011 0.00000 -0.00002 -0.00002 1.91323 A16 1.91623 -0.00007 0.00000 -0.00006 -0.00006 1.91617 A17 1.91619 -0.00006 0.00000 0.00007 0.00007 1.91626 A18 1.92201 0.00008 0.00000 0.00001 0.00001 1.92202 A19 1.92202 0.00008 0.00000 -0.00002 -0.00002 1.92200 A20 1.87382 0.00008 0.00000 0.00001 0.00001 1.87383 A21 2.32393 -0.00040 0.00000 0.00083 0.00083 2.32476 A22 1.88102 -0.00125 0.00000 -0.00689 -0.00688 1.87414 A23 3.09610 0.00073 0.00000 -0.00659 -0.00659 3.08951 A24 3.09702 0.00073 0.00000 -0.00655 -0.00654 3.09047 A25 3.14160 0.00000 0.00000 0.00004 0.00004 3.14164 A26 3.14157 0.00000 0.00000 -0.00000 0.00000 3.14157 D1 -0.00013 0.00001 0.00000 0.00040 0.00040 0.00027 D2 2.11339 -0.00001 0.00000 0.00036 0.00036 2.11375 D3 -2.11363 0.00002 0.00000 0.00038 0.00038 -2.11325 D4 -3.14145 -0.00000 0.00000 -0.00043 -0.00043 3.14130 D5 -1.02794 -0.00002 0.00000 -0.00047 -0.00047 -1.02840 D6 1.02823 0.00001 0.00000 -0.00045 -0.00045 1.02778 D7 -3.14144 -0.00001 0.00000 -0.00045 -0.00045 3.14129 D8 -0.00013 0.00000 0.00000 0.00045 0.00045 0.00032 D9 3.14146 0.00001 0.00000 0.00042 0.00042 -3.14130 D10 0.00012 -0.00000 0.00000 -0.00037 -0.00037 -0.00025 D11 0.00014 -0.00001 0.00000 -0.00042 -0.00042 -0.00028 D12 2.11364 -0.00002 0.00000 -0.00040 -0.00040 2.11324 D13 -2.11338 0.00001 0.00000 -0.00038 -0.00038 -2.11376 D14 3.14145 0.00000 0.00000 0.00045 0.00045 -3.14128 D15 -1.02823 -0.00001 0.00000 0.00047 0.00047 -1.02776 D16 1.02793 0.00002 0.00000 0.00049 0.00049 1.02842 D17 3.14146 0.00001 0.00000 0.00048 0.00048 -3.14124 D18 0.00017 -0.00000 0.00000 -0.00047 -0.00047 -0.00030 D19 -3.14145 -0.00001 0.00000 -0.00044 -0.00044 3.14129 D20 -0.00012 0.00000 0.00000 0.00039 0.00039 0.00026 D21 -0.00015 0.00000 0.00000 0.00043 0.00043 0.00027 D22 0.00011 -0.00000 0.00000 -0.00039 -0.00039 -0.00028 Item Value Threshold Converged? Maximum Force 0.003277 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034281 0.001800 NO RMS Displacement 0.009259 0.001200 NO Predicted change in Energy=-1.877148D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116935 -0.000298 -1.092736 2 6 0 0.117356 0.000331 4.792602 3 6 0 0.106761 -0.000037 6.294919 4 1 0 -0.919256 -0.000140 6.652540 5 1 0 0.634632 -0.879652 6.668095 6 1 0 0.634588 0.879455 6.668426 7 8 0 -0.854989 0.000216 4.079256 8 8 0 1.378352 0.000081 4.298938 9 1 0 1.310590 0.000060 3.329998 10 6 0 -0.107664 -0.000006 -2.595065 11 1 0 0.918037 0.000066 -2.953589 12 1 0 -0.635831 -0.879510 -2.968064 13 1 0 -0.635853 0.879597 -2.967818 14 8 0 0.856037 -0.000167 -0.380250 15 8 0 -1.377499 -0.000029 -0.597970 16 1 0 -1.308906 0.000033 0.370913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.889999 0.000000 3 C 7.391042 1.502355 0.000000 4 H 7.786721 2.129304 1.086555 0.000000 5 H 7.846567 2.135280 1.091618 1.785595 0.000000 6 H 7.846935 2.135206 1.091611 1.785601 1.759107 7 O 5.224388 1.205950 2.415394 2.574087 3.113716 8 O 5.595180 1.354184 2.366619 3.289140 2.634379 9 H 4.647408 1.887596 3.199995 4.001437 3.517628 10 C 1.502357 7.391093 8.892570 9.283150 9.334394 11 H 2.129305 7.787462 9.284023 9.780254 9.665973 12 H 2.135210 7.846613 9.334226 9.664866 9.719549 13 H 2.135281 7.846308 9.333999 9.664655 9.877242 14 O 1.205948 5.225327 6.717091 7.253400 7.106454 15 O 1.354185 5.594001 7.050883 7.264976 7.590659 16 H 1.887608 4.646025 6.090809 6.293700 6.648735 6 7 8 9 10 6 H 0.000000 7 O 3.113792 0.000000 8 O 2.634569 2.244119 0.000000 9 H 3.517871 2.291532 0.971307 0.000000 10 C 9.334701 6.716030 7.052342 6.092439 0.000000 11 H 9.666273 7.252898 7.267121 6.295837 1.086555 12 H 9.877745 7.105397 7.592097 6.650397 1.091611 13 H 9.719631 7.105110 7.591859 6.650167 1.091618 14 O 7.106800 4.776485 4.708250 3.737989 2.415393 15 O 7.590948 4.706321 5.619113 4.759701 2.366616 16 H 6.649001 3.736020 4.759279 3.951954 3.200001 11 12 13 14 15 11 H 0.000000 12 H 1.785601 0.000000 13 H 1.785595 1.759107 0.000000 14 O 2.574086 3.113791 3.113717 0.000000 15 O 3.289138 2.634560 2.634381 2.244123 0.000000 16 H 4.001449 3.517868 3.517636 2.291555 0.971308 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6375058 0.4263121 0.3982888 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 332.8306723516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001952 -0.000123 -0.000001 Rot= 1.000000 0.000020 -0.000282 0.000027 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343415193 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067920 0.000086076 0.001678159 2 6 -0.000068371 -0.000090056 -0.001678347 3 6 -0.000000394 0.000026822 -0.000001201 4 1 -0.000000021 0.000002751 -0.000000016 5 1 -0.000000097 0.000001830 -0.000009313 6 1 0.000000191 0.000001838 0.000009437 7 8 0.000005379 0.000031331 0.000021397 8 8 -0.000001745 0.000024252 0.000001459 9 1 0.000005075 0.000001127 0.000020823 10 6 0.000000518 -0.000025643 0.000001123 11 1 0.000000032 -0.000002633 -0.000000051 12 1 -0.000000182 -0.000001749 -0.000009016 13 1 0.000000107 -0.000001761 0.000008909 14 8 -0.000005308 -0.000029902 -0.000021938 15 8 0.000001976 -0.000023045 -0.000001406 16 1 -0.000005081 -0.000001236 -0.000020018 ------------------------------------------------------------------- Cartesian Forces: Max 0.001678347 RMS 0.000343527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217492 RMS 0.000177214 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 74 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.88D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.32D-02 DXNew= 5.0454D-01 2.1958D-01 Trust test= 1.00D+00 RLast= 7.32D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.00743 0.00744 0.01689 0.01752 Eigenvalues --- 0.02758 0.03052 0.03311 0.03581 0.03962 Eigenvalues --- 0.06863 0.07137 0.07412 0.07451 0.07552 Eigenvalues --- 0.07569 0.11624 0.11846 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16726 0.22447 Eigenvalues --- 0.23798 0.26735 0.30464 0.33048 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42057 0.45081 0.53195 0.62215 0.86564 Eigenvalues --- 0.897981000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.58134292D-07 EMin= 6.06831963D-03 Quartic linear search produced a step of 0.00541. Iteration 1 RMS(Cart)= 0.00036200 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.13049 -0.00122 -0.00000 0.00000 0.00000 11.13049 R2 2.83904 -0.00000 0.00000 0.00001 0.00001 2.83906 R3 2.27891 -0.00015 -0.00004 -0.00000 -0.00004 2.27888 R4 2.55904 -0.00008 -0.00002 -0.00000 -0.00002 2.55902 R5 2.83904 -0.00000 0.00000 0.00001 0.00001 2.83905 R6 2.27892 -0.00015 -0.00004 -0.00000 -0.00004 2.27888 R7 2.55904 -0.00008 -0.00002 -0.00000 -0.00002 2.55902 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R10 2.06285 0.00000 -0.00000 0.00002 0.00002 2.06286 R11 7.06005 -0.00021 0.00025 0.00016 0.00041 7.06047 R12 1.83550 -0.00023 -0.00006 0.00001 -0.00005 1.83545 R13 7.06377 -0.00021 0.00025 0.00017 0.00042 7.06420 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 -0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00000 0.00000 -0.00001 -0.00001 2.06285 R17 1.83551 -0.00023 -0.00006 0.00001 -0.00005 1.83546 A1 2.19669 -0.00014 -0.00003 -0.00002 -0.00005 2.19664 A2 1.95099 -0.00014 -0.00003 -0.00001 -0.00004 1.95094 A3 2.13551 0.00028 0.00007 0.00003 0.00010 2.13560 A4 2.19669 -0.00014 -0.00003 -0.00002 -0.00005 2.19664 A5 1.95099 -0.00014 -0.00003 -0.00001 -0.00005 1.95095 A6 2.13550 0.00028 0.00007 0.00003 0.00010 2.13560 A7 1.91323 -0.00000 -0.00000 0.00000 0.00000 1.91324 A8 1.91626 -0.00001 0.00000 -0.00009 -0.00009 1.91617 A9 1.91617 0.00001 -0.00000 0.00010 0.00010 1.91627 A10 1.92200 0.00001 -0.00000 0.00002 0.00002 1.92202 A11 1.92202 -0.00001 0.00000 -0.00002 -0.00002 1.92200 A12 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A13 2.32554 0.00000 0.00000 0.00018 0.00019 2.32572 A14 1.87412 -0.00015 -0.00004 0.00001 -0.00002 1.87410 A15 1.91323 0.00000 -0.00000 0.00000 0.00000 1.91324 A16 1.91617 0.00001 -0.00000 0.00010 0.00010 1.91627 A17 1.91626 -0.00001 0.00000 -0.00009 -0.00009 1.91617 A18 1.92202 -0.00000 0.00000 -0.00002 -0.00002 1.92200 A19 1.92200 0.00000 -0.00000 0.00001 0.00001 1.92202 A20 1.87383 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A21 2.32476 0.00000 0.00000 0.00018 0.00019 2.32495 A22 1.87414 -0.00015 -0.00004 0.00001 -0.00003 1.87411 A23 3.08951 -0.00014 -0.00004 -0.00022 -0.00026 3.08925 A24 3.09047 -0.00014 -0.00004 -0.00022 -0.00025 3.09022 A25 3.14164 -0.00000 0.00000 -0.00005 -0.00005 3.14158 A26 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D1 0.00027 -0.00001 0.00000 -0.00057 -0.00056 -0.00029 D2 2.11375 -0.00001 0.00000 -0.00053 -0.00053 2.11323 D3 -2.11325 -0.00001 0.00000 -0.00053 -0.00053 -2.11377 D4 3.14130 0.00001 -0.00000 0.00062 0.00062 -3.14127 D5 -1.02840 0.00001 -0.00000 0.00066 0.00065 -1.02775 D6 1.02778 0.00001 -0.00000 0.00065 0.00065 1.02843 D7 3.14129 0.00001 -0.00000 0.00066 0.00065 -3.14124 D8 0.00032 -0.00001 0.00000 -0.00064 -0.00064 -0.00032 D9 -3.14130 -0.00001 0.00000 -0.00061 -0.00061 3.14128 D10 -0.00025 0.00001 -0.00000 0.00052 0.00052 0.00027 D11 -0.00028 0.00001 -0.00000 0.00059 0.00059 0.00031 D12 2.11324 0.00001 -0.00000 0.00056 0.00055 2.11379 D13 -2.11376 0.00001 -0.00000 0.00055 0.00055 -2.11321 D14 -3.14128 -0.00001 0.00000 -0.00065 -0.00064 3.14126 D15 -1.02776 -0.00001 0.00000 -0.00068 -0.00068 -1.02844 D16 1.02842 -0.00001 0.00000 -0.00069 -0.00068 1.02774 D17 -3.14124 -0.00001 0.00000 -0.00069 -0.00069 3.14125 D18 -0.00030 0.00001 -0.00000 0.00067 0.00067 0.00037 D19 3.14129 0.00001 -0.00000 0.00064 0.00063 -3.14126 D20 0.00026 -0.00001 0.00000 -0.00055 -0.00055 -0.00029 D21 0.00027 -0.00001 0.00000 -0.00061 -0.00060 -0.00033 D22 -0.00028 0.00001 -0.00000 0.00055 0.00055 0.00027 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001273 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-8.307232D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.89 -DE/DX = -0.0012 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2059 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3542 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.206 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3542 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.736 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9713 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.738 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9713 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8609 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7834 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3557 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.861 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7837 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3553 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6202 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7937 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7882 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1228 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1238 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3628 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.2436 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3793 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6202 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7884 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7936 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1238 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1228 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3628 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.1992 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3802 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 177.0157 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 177.071 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0025 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9989 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0156 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1092 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0801 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0168 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9232 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8875 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0172 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0184 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0168 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0143 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0161 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0796 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1097 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0177 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8865 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9241 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.02 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0172 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0174 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0151 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0157 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0158 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00909548 RMS(Int)= 0.00367041 Iteration 2 RMS(Cart)= 0.00002538 RMS(Int)= 0.00367040 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00367040 Iteration 1 RMS(Cart)= 0.00247448 RMS(Int)= 0.00100064 Iteration 2 RMS(Cart)= 0.00067433 RMS(Int)= 0.00109541 Iteration 3 RMS(Cart)= 0.00018388 RMS(Int)= 0.00115022 Iteration 4 RMS(Cart)= 0.00005015 RMS(Int)= 0.00116692 Iteration 5 RMS(Cart)= 0.00001368 RMS(Int)= 0.00117159 Iteration 6 RMS(Cart)= 0.00000373 RMS(Int)= 0.00117288 Iteration 7 RMS(Cart)= 0.00000102 RMS(Int)= 0.00117323 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114040 0.000336 -1.107862 2 6 0 0.114459 -0.000341 4.807726 3 6 0 0.108048 0.000015 6.310074 4 1 0 -0.916968 0.000122 6.670554 5 1 0 0.636907 -0.879483 6.682107 6 1 0 0.636963 0.879620 6.681795 7 8 0 -0.858200 -0.000188 4.088918 8 8 0 1.372664 -0.000064 4.301955 9 1 0 1.302142 -0.000012 3.327608 10 6 0 -0.108952 -0.000017 -2.610218 11 1 0 0.915746 -0.000103 -2.971600 12 1 0 -0.638176 -0.879632 -2.981473 13 1 0 -0.638155 0.879470 -2.981787 14 8 0 0.859245 0.000217 -0.389916 15 8 0 -1.371808 0.000050 -0.600989 16 1 0 -1.300457 0.000010 0.373303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.920000 0.000000 3 C 7.421261 1.502362 0.000000 4 H 7.819748 2.129312 1.086555 0.000000 5 H 7.875381 2.135216 1.091612 1.785599 0.000000 6 H 7.875018 2.135293 1.091619 1.785593 1.759102 7 O 5.249790 1.209442 2.422224 2.582305 3.119797 8 O 5.610384 1.356055 2.373141 3.294340 2.641938 9 H 4.656069 1.897720 3.212626 4.012448 3.531100 10 C 1.502364 7.421307 8.922931 9.315880 9.363604 11 H 2.129314 7.820484 9.316751 9.814783 9.697686 12 H 2.135294 7.874721 9.362878 9.696047 9.747339 13 H 2.135220 7.875087 9.363169 9.696323 9.905077 14 O 1.209434 5.250733 6.741971 7.280465 7.129995 15 O 1.356061 5.609205 7.067727 7.285754 7.606050 16 H 1.897744 4.654685 6.101569 6.308917 6.657920 6 7 8 9 10 6 H 0.000000 7 O 3.119709 0.000000 8 O 2.641730 2.241013 0.000000 9 H 3.530833 2.290561 0.976895 0.000000 10 C 9.363314 6.740905 7.069181 6.103193 0.000000 11 H 9.697405 7.279958 7.287892 6.311048 1.086555 12 H 9.904529 7.128272 7.606934 6.659060 1.091619 13 H 9.747345 7.128610 7.607225 6.659333 1.091612 14 O 7.129647 4.796830 4.719879 3.743815 2.422219 15 O 7.605770 4.717946 5.618806 4.752251 2.373143 16 H 6.657656 3.741843 4.751829 3.937187 3.212644 11 12 13 14 15 11 H 0.000000 12 H 1.785593 0.000000 13 H 1.785599 1.759102 0.000000 14 O 2.582302 3.119707 3.119790 0.000000 15 O 3.294344 2.641735 2.641936 2.241016 0.000000 16 H 4.012472 3.530851 3.531107 2.290593 0.976901 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6523672 0.4234673 0.3958778 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 332.1914440968 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.48D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001473 0.000179 -0.000001 Rot= 1.000000 -0.000028 0.000211 -0.000040 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343136349 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126576 -0.000093422 0.009167992 2 6 -0.002128466 0.000098028 -0.009171938 3 6 0.000145309 -0.000028844 -0.000706659 4 1 -0.000017396 -0.000002957 -0.000095028 5 1 -0.000005280 -0.000016868 -0.000060776 6 1 -0.000005599 0.000012984 -0.000080674 7 8 0.002573890 -0.000034489 0.004889946 8 8 0.000124235 -0.000025962 -0.002086237 9 1 -0.000727308 -0.000001785 0.005683460 10 6 -0.000145418 0.000027538 0.000706713 11 1 0.000017512 0.000002825 0.000095097 12 1 0.000005663 -0.000013038 0.000080168 13 1 0.000005340 0.000016742 0.000061196 14 8 -0.002571700 0.000032769 -0.004883692 15 8 -0.000120410 0.000024769 0.002087573 16 1 0.000723051 0.000001709 -0.005687141 ------------------------------------------------------------------- Cartesian Forces: Max 0.009171938 RMS 0.002556739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005955656 RMS 0.001280096 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00601 0.00743 0.00744 0.01677 0.01744 Eigenvalues --- 0.02755 0.03041 0.03302 0.03580 0.03961 Eigenvalues --- 0.06852 0.07122 0.07412 0.07451 0.07552 Eigenvalues --- 0.07568 0.11621 0.11845 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16727 0.22448 Eigenvalues --- 0.23792 0.26729 0.30463 0.33047 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42070 0.45077 0.53166 0.62226 0.86516 Eigenvalues --- 0.897991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72661144D-04 EMin= 6.01492843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00925364 RMS(Int)= 0.00002352 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.18718 -0.00596 0.00000 0.00000 -0.00000 11.18718 R2 2.83906 -0.00094 0.00000 0.00001 0.00001 2.83907 R3 2.28550 -0.00361 0.00000 -0.00670 -0.00670 2.27880 R4 2.56258 -0.00118 0.00000 -0.00341 -0.00340 2.55918 R5 2.83905 -0.00094 0.00000 0.00001 0.00001 2.83906 R6 2.28551 -0.00361 0.00000 -0.00672 -0.00671 2.27881 R7 2.56257 -0.00118 0.00000 -0.00340 -0.00339 2.55918 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R10 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R11 7.07106 0.00216 0.00000 0.04654 0.04655 7.11760 R12 1.84606 -0.00345 0.00000 -0.01064 -0.01063 1.83543 R13 7.07478 0.00216 0.00000 0.04670 0.04671 7.12149 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R16 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R17 1.84607 -0.00346 0.00000 -0.01065 -0.01064 1.83544 A1 2.20296 -0.00033 0.00000 -0.00621 -0.00620 2.19676 A2 1.95727 -0.00059 0.00000 -0.00638 -0.00637 1.95089 A3 2.12296 0.00091 0.00000 0.01259 0.01258 2.13553 A4 2.20296 -0.00033 0.00000 -0.00621 -0.00620 2.19676 A5 1.95727 -0.00059 0.00000 -0.00638 -0.00637 1.95090 A6 2.12295 0.00091 0.00000 0.01259 0.01258 2.13553 A7 1.91324 -0.00011 0.00000 -0.00002 -0.00002 1.91322 A8 1.91617 -0.00005 0.00000 0.00004 0.00004 1.91621 A9 1.91627 -0.00008 0.00000 -0.00002 -0.00002 1.91625 A10 1.92202 0.00008 0.00000 -0.00001 -0.00001 1.92201 A11 1.92200 0.00009 0.00000 0.00000 0.00000 1.92200 A12 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A13 2.32570 -0.00040 0.00000 0.00087 0.00087 2.32657 A14 1.88075 -0.00125 0.00000 -0.00687 -0.00687 1.87389 A15 1.91324 -0.00011 0.00000 -0.00002 -0.00002 1.91322 A16 1.91627 -0.00008 0.00000 -0.00002 -0.00002 1.91625 A17 1.91617 -0.00005 0.00000 0.00004 0.00004 1.91621 A18 1.92200 0.00009 0.00000 0.00000 0.00000 1.92200 A19 1.92202 0.00008 0.00000 -0.00001 -0.00001 1.92201 A20 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A21 2.32493 -0.00041 0.00000 0.00083 0.00083 2.32575 A22 1.88078 -0.00125 0.00000 -0.00688 -0.00687 1.87391 A23 3.09527 0.00074 0.00000 -0.00658 -0.00658 3.08869 A24 3.09623 0.00074 0.00000 -0.00654 -0.00653 3.08969 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D1 -0.00029 0.00001 0.00000 0.00018 0.00018 -0.00012 D2 2.11323 -0.00000 0.00000 0.00016 0.00015 2.11338 D3 -2.11378 0.00002 0.00000 0.00018 0.00017 -2.11360 D4 -3.14127 -0.00001 0.00000 -0.00019 -0.00019 -3.14146 D5 -1.02775 -0.00002 0.00000 -0.00021 -0.00021 -1.02796 D6 1.02843 -0.00000 0.00000 -0.00019 -0.00019 1.02824 D7 -3.14124 -0.00001 0.00000 -0.00019 -0.00019 -3.14143 D8 -0.00032 0.00001 0.00000 0.00020 0.00020 -0.00011 D9 3.14128 0.00001 0.00000 0.00018 0.00018 3.14146 D10 0.00027 -0.00001 0.00000 -0.00016 -0.00016 0.00011 D11 0.00031 -0.00001 0.00000 -0.00019 -0.00018 0.00012 D12 2.11379 -0.00002 0.00000 -0.00018 -0.00018 2.11361 D13 -2.11321 0.00000 0.00000 -0.00016 -0.00016 -2.11337 D14 3.14126 0.00001 0.00000 0.00020 0.00020 3.14145 D15 -1.02845 0.00000 0.00000 0.00020 0.00020 -1.02825 D16 1.02773 0.00002 0.00000 0.00022 0.00022 1.02795 D17 3.14125 0.00001 0.00000 0.00020 0.00020 3.14146 D18 0.00036 -0.00001 0.00000 -0.00021 -0.00021 0.00015 D19 -3.14126 -0.00001 0.00000 -0.00019 -0.00019 -3.14145 D20 -0.00028 0.00001 0.00000 0.00017 0.00017 -0.00011 D21 -0.00033 0.00001 0.00000 0.00020 0.00020 -0.00013 D22 0.00027 -0.00001 0.00000 -0.00017 -0.00017 0.00010 Item Value Threshold Converged? Maximum Force 0.003272 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034271 0.001800 NO RMS Displacement 0.009261 0.001200 NO Predicted change in Energy=-1.873029D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118874 0.000149 -1.107674 2 6 0 0.119317 -0.000138 4.807532 3 6 0 0.107869 -0.000004 6.309857 4 1 0 -0.918356 0.000036 6.666880 5 1 0 0.635485 -0.879538 6.683569 6 1 0 0.635507 0.879571 6.683452 7 8 0 -0.852526 -0.000072 4.093601 8 8 0 1.380709 -0.000018 4.314675 9 1 0 1.313363 0.000015 3.345744 10 6 0 -0.108810 -0.000018 -2.610010 11 1 0 0.917086 -0.000060 -2.967979 12 1 0 -0.636786 -0.879603 -2.983100 13 1 0 -0.636775 0.879505 -2.983257 14 8 0 0.853625 0.000111 -0.394641 15 8 0 -1.379815 0.000036 -0.613663 16 1 0 -1.311600 0.000030 0.355209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.919999 0.000000 3 C 7.420995 1.502368 0.000000 4 H 7.815552 2.129305 1.086556 0.000000 5 H 7.876952 2.135249 1.091614 1.785596 0.000000 6 H 7.876808 2.135278 1.091616 1.785593 1.759108 7 O 5.252762 1.205892 2.415397 2.574121 3.113771 8 O 5.625888 1.354259 2.366616 3.289159 2.634497 9 H 4.678058 1.887477 3.199872 4.001314 3.517700 10 C 1.502370 7.421050 8.922498 9.312146 9.364729 11 H 2.129307 7.816329 9.313059 9.808127 9.695626 12 H 2.135280 7.876491 9.364147 9.694079 9.750035 13 H 2.135252 7.876665 9.364294 9.694220 9.907594 14 O 1.205890 5.253743 6.745846 7.280453 7.135995 15 O 1.354259 5.624656 7.081548 7.295153 7.621331 16 H 1.887491 4.676612 6.121496 6.323910 6.679291 6 7 8 9 10 6 H 0.000000 7 O 3.113733 0.000000 8 O 2.634408 2.244150 0.000000 9 H 3.517584 2.291367 0.971269 0.000000 10 C 9.364620 6.744740 7.083074 6.123200 0.000000 11 H 9.695522 7.279934 7.297397 6.326147 1.086556 12 H 9.907353 7.134411 7.622433 6.680650 1.091616 13 H 9.750075 7.134573 7.622573 6.680778 1.091614 14 O 7.135855 4.801590 4.738721 3.768533 2.415397 15 O 7.621219 4.736705 5.648806 4.788539 2.366613 16 H 6.679182 3.766474 4.788100 3.979162 3.199880 11 12 13 14 15 11 H 0.000000 12 H 1.785593 0.000000 13 H 1.785595 1.759108 0.000000 14 O 2.574120 3.113735 3.113770 0.000000 15 O 3.289157 2.634405 2.634493 2.244154 0.000000 16 H 4.001327 3.517590 3.517702 2.291392 0.971271 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6370296 0.4224288 0.3948949 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 332.3683253472 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.50D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001950 -0.000049 -0.000000 Rot= 1.000000 0.000008 -0.000281 0.000011 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343324141 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000066162 -0.000038107 0.001620067 2 6 -0.000066644 0.000039798 -0.001620071 3 6 -0.000000464 -0.000011869 -0.000000806 4 1 -0.000000071 -0.000001183 -0.000000026 5 1 0.000000071 -0.000000767 0.000003942 6 1 -0.000000078 -0.000000776 -0.000003977 7 8 0.000005223 -0.000013875 0.000021028 8 8 -0.000001811 -0.000010642 0.000001295 9 1 0.000005091 -0.000000638 0.000020247 10 6 0.000000521 0.000011373 0.000000782 11 1 0.000000073 0.000001134 0.000000005 12 1 0.000000082 0.000000745 0.000003813 13 1 -0.000000069 0.000000731 -0.000003773 14 8 -0.000005079 0.000013280 -0.000021533 15 8 0.000001979 0.000010232 -0.000001293 16 1 -0.000004985 0.000000562 -0.000019702 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620071 RMS 0.000331155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175426 RMS 0.000170955 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 75 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 5.0454D-01 2.1932D-01 Trust test= 1.00D+00 RLast= 7.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00604 0.00743 0.00744 0.01688 0.01750 Eigenvalues --- 0.02759 0.03052 0.03306 0.03581 0.03962 Eigenvalues --- 0.06877 0.07147 0.07412 0.07451 0.07552 Eigenvalues --- 0.07569 0.11628 0.11846 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16726 0.22447 Eigenvalues --- 0.23802 0.26737 0.30465 0.33048 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42060 0.45081 0.53207 0.62220 0.86568 Eigenvalues --- 0.898021000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67914424D-08 EMin= 6.04167654D-03 Quartic linear search produced a step of 0.00562. Iteration 1 RMS(Cart)= 0.00022406 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.18718 -0.00118 -0.00000 0.00000 0.00000 11.18718 R2 2.83907 -0.00000 0.00000 0.00001 0.00001 2.83908 R3 2.27880 -0.00014 -0.00004 0.00000 -0.00003 2.27877 R4 2.55918 -0.00007 -0.00002 0.00000 -0.00002 2.55916 R5 2.83906 -0.00000 0.00000 0.00001 0.00001 2.83908 R6 2.27881 -0.00014 -0.00004 0.00000 -0.00003 2.27877 R7 2.55918 -0.00007 -0.00002 0.00000 -0.00002 2.55916 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R11 7.11760 -0.00020 0.00026 0.00013 0.00039 7.11799 R12 1.83543 -0.00022 -0.00006 0.00001 -0.00005 1.83539 R13 7.12149 -0.00020 0.00026 0.00014 0.00040 7.12189 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R17 1.83544 -0.00022 -0.00006 0.00001 -0.00005 1.83539 A1 2.19676 -0.00013 -0.00003 -0.00001 -0.00005 2.19671 A2 1.95089 -0.00013 -0.00004 -0.00001 -0.00004 1.95085 A3 2.13553 0.00027 0.00007 0.00002 0.00009 2.13562 A4 2.19676 -0.00013 -0.00003 -0.00001 -0.00005 2.19671 A5 1.95090 -0.00013 -0.00004 -0.00001 -0.00004 1.95086 A6 2.13553 0.00027 0.00007 0.00002 0.00009 2.13562 A7 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A8 1.91621 0.00001 0.00000 0.00005 0.00005 1.91625 A9 1.91625 -0.00001 -0.00000 -0.00003 -0.00004 1.91621 A10 1.92201 -0.00000 -0.00000 -0.00001 -0.00001 1.92200 A11 1.92200 0.00000 0.00000 0.00000 0.00000 1.92201 A12 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A13 2.32657 0.00001 0.00000 0.00017 0.00018 2.32674 A14 1.87389 -0.00014 -0.00004 0.00002 -0.00002 1.87387 A15 1.91322 0.00000 -0.00000 0.00000 0.00000 1.91322 A16 1.91625 -0.00001 -0.00000 -0.00003 -0.00003 1.91621 A17 1.91621 0.00001 0.00000 0.00004 0.00004 1.91625 A18 1.92200 0.00000 0.00000 0.00000 0.00000 1.92201 A19 1.92201 -0.00000 -0.00000 -0.00001 -0.00001 1.92200 A20 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A21 2.32575 0.00000 0.00000 0.00017 0.00018 2.32593 A22 1.87391 -0.00014 -0.00004 0.00002 -0.00002 1.87388 A23 3.08869 -0.00013 -0.00004 -0.00021 -0.00025 3.08844 A24 3.08969 -0.00013 -0.00004 -0.00021 -0.00024 3.08945 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14160 A26 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D1 -0.00012 0.00001 0.00000 0.00025 0.00025 0.00013 D2 2.11338 0.00000 0.00000 0.00023 0.00023 2.11362 D3 -2.11360 0.00000 0.00000 0.00023 0.00023 -2.11337 D4 -3.14146 -0.00000 -0.00000 -0.00027 -0.00027 3.14145 D5 -1.02796 -0.00001 -0.00000 -0.00029 -0.00029 -1.02825 D6 1.02824 -0.00001 -0.00000 -0.00029 -0.00029 1.02795 D7 -3.14143 -0.00001 -0.00000 -0.00029 -0.00029 3.14147 D8 -0.00011 0.00000 0.00000 0.00028 0.00028 0.00017 D9 3.14146 0.00001 0.00000 0.00027 0.00027 -3.14145 D10 0.00011 -0.00000 -0.00000 -0.00023 -0.00023 -0.00012 D11 0.00012 -0.00001 -0.00000 -0.00026 -0.00026 -0.00013 D12 2.11361 -0.00000 -0.00000 -0.00024 -0.00024 2.11337 D13 -2.11337 -0.00000 -0.00000 -0.00024 -0.00024 -2.11362 D14 3.14145 0.00000 0.00000 0.00028 0.00029 -3.14145 D15 -1.02825 0.00001 0.00000 0.00030 0.00030 -1.02794 D16 1.02795 0.00001 0.00000 0.00030 0.00030 1.02825 D17 3.14146 0.00001 0.00000 0.00030 0.00030 -3.14143 D18 0.00015 -0.00000 -0.00000 -0.00030 -0.00030 -0.00014 D19 -3.14145 -0.00001 -0.00000 -0.00028 -0.00029 3.14145 D20 -0.00011 0.00000 0.00000 0.00023 0.00024 0.00012 D21 -0.00013 0.00000 0.00000 0.00025 0.00025 0.00011 D22 0.00010 -0.00000 -0.00000 -0.00026 -0.00026 -0.00016 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000595 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-2.282783D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.92 -DE/DX = -0.0012 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2059 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3543 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2059 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3543 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.7665 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9713 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.7685 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9713 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8649 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.778 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3571 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.865 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7784 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3566 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6194 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7906 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7928 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1231 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1227 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3629 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.3024 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3659 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6194 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7928 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7907 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1227 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1231 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3629 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.2559 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3669 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.9688 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 177.0265 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0004 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9979 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0067 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0879 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1005 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0078 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8977 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.914 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0094 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0065 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0076 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0063 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0072 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.1009 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0874 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0079 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9142 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8975 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0078 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0089 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.008 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0065 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0076 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00910871 RMS(Int)= 0.00366923 Iteration 2 RMS(Cart)= 0.00002559 RMS(Int)= 0.00366921 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00366921 Iteration 1 RMS(Cart)= 0.00247644 RMS(Int)= 0.00099969 Iteration 2 RMS(Cart)= 0.00067443 RMS(Int)= 0.00109433 Iteration 3 RMS(Cart)= 0.00018379 RMS(Int)= 0.00114902 Iteration 4 RMS(Cart)= 0.00005009 RMS(Int)= 0.00116568 Iteration 5 RMS(Cart)= 0.00001365 RMS(Int)= 0.00117034 Iteration 6 RMS(Cart)= 0.00000372 RMS(Int)= 0.00117162 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00117197 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115955 -0.000136 -1.122802 2 6 0 0.116395 0.000155 4.822659 3 6 0 0.109174 -0.000015 6.325017 4 1 0 -0.916041 -0.000057 6.684930 5 1 0 0.637855 -0.879599 6.697115 6 1 0 0.637846 0.879505 6.697268 7 8 0 -0.855782 0.000105 4.103292 8 8 0 1.374983 0.000028 4.317659 9 1 0 1.304858 0.000014 3.343324 10 6 0 -0.110116 -0.000003 -2.625169 11 1 0 0.914768 0.000040 -2.986024 12 1 0 -0.639122 -0.879537 -2.996913 13 1 0 -0.639147 0.879568 -2.996801 14 8 0 0.856879 -0.000063 -0.404337 15 8 0 -1.374086 -0.000019 -0.616649 16 1 0 -1.303092 0.000015 0.357628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.950000 0.000000 3 C 7.451222 1.502376 0.000000 4 H 7.848619 2.129314 1.086556 0.000000 5 H 7.905238 2.135292 1.091617 1.785592 0.000000 6 H 7.905409 2.135258 1.091614 1.785595 1.759105 7 O 5.278202 1.209387 2.422231 2.582341 3.119735 8 O 5.641056 1.356123 2.373134 3.294354 2.641763 9 H 4.686682 1.897597 3.212500 4.012322 3.530797 10 C 1.502378 7.451272 8.952873 9.344916 9.393515 11 H 2.129316 7.849391 9.345827 9.842724 9.726953 12 H 2.135261 7.905085 9.393184 9.725649 9.777773 13 H 2.135294 7.904946 9.393080 9.725550 9.934657 14 O 1.209379 5.279186 6.770766 7.307595 7.159062 15 O 1.356129 5.639824 7.098366 7.315932 7.636276 16 H 1.897622 4.685237 6.132229 6.339129 6.688056 6 7 8 9 10 6 H 0.000000 7 O 3.119772 0.000000 8 O 2.641854 2.241041 0.000000 9 H 3.530914 2.290396 0.976855 0.000000 10 C 9.393658 6.769654 7.099886 6.133926 0.000000 11 H 9.727091 7.307069 7.318168 6.341357 1.086556 12 H 9.934889 7.157767 7.637618 6.689639 1.091614 13 H 9.777816 7.157633 7.637515 6.689540 1.091617 14 O 7.159218 4.822025 4.750334 3.774340 2.422225 15 O 7.636414 4.748314 5.648432 4.781017 2.373136 16 H 6.688182 3.772279 4.780578 3.964313 3.212518 11 12 13 14 15 11 H 0.000000 12 H 1.785595 0.000000 13 H 1.785592 1.759104 0.000000 14 O 2.582336 3.119767 3.119730 0.000000 15 O 3.294358 2.641852 2.641767 2.241045 0.000000 16 H 4.012345 3.530923 3.530811 2.290429 0.976861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6519060 0.4196234 0.3925142 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 331.7318797769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.53D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001483 -0.000086 -0.000001 Rot= 1.000000 0.000012 0.000212 0.000017 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343048602 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127183 0.000041129 0.009112148 2 6 -0.002129160 -0.000042591 -0.009116476 3 6 0.000145183 0.000012644 -0.000707007 4 1 -0.000017300 0.000001308 -0.000094975 5 1 -0.000005446 -0.000014126 -0.000074998 6 1 -0.000005357 0.000015777 -0.000066287 7 8 0.002574727 0.000014904 0.004894244 8 8 0.000128175 0.000011255 -0.002087496 9 1 -0.000730690 0.000000791 0.005681743 10 6 -0.000145225 -0.000012135 0.000707004 11 1 0.000017430 -0.000001257 0.000095004 12 1 0.000005427 -0.000015701 0.000066408 13 1 0.000005518 0.000014111 0.000074799 14 8 -0.002572535 -0.000014474 -0.004887560 15 8 -0.000124089 -0.000010745 0.002088904 16 1 0.000726159 -0.000000890 -0.005685454 ------------------------------------------------------------------- Cartesian Forces: Max 0.009116476 RMS 0.002548674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005912402 RMS 0.001276156 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.00743 0.00744 0.01677 0.01742 Eigenvalues --- 0.02757 0.03041 0.03297 0.03580 0.03961 Eigenvalues --- 0.06865 0.07132 0.07412 0.07451 0.07552 Eigenvalues --- 0.07569 0.11625 0.11846 0.14868 0.16000 Eigenvalues --- 0.16001 0.16170 0.16288 0.16727 0.22449 Eigenvalues --- 0.23796 0.26731 0.30464 0.33047 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42074 0.45077 0.53178 0.62231 0.86520 Eigenvalues --- 0.898041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.72332549D-04 EMin= 5.98860131D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00926098 RMS(Int)= 0.00002364 Iteration 2 RMS(Cart)= 0.00003201 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.24387 -0.00591 0.00000 0.00000 -0.00000 11.24387 R2 2.83908 -0.00094 0.00000 0.00001 0.00001 2.83909 R3 2.28540 -0.00361 0.00000 -0.00670 -0.00670 2.27870 R4 2.56271 -0.00118 0.00000 -0.00340 -0.00340 2.55932 R5 2.83908 -0.00094 0.00000 0.00001 0.00001 2.83909 R6 2.28541 -0.00361 0.00000 -0.00671 -0.00671 2.27870 R7 2.56270 -0.00118 0.00000 -0.00339 -0.00339 2.55931 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R10 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R11 7.12857 0.00217 0.00000 0.04652 0.04653 7.17511 R12 1.84599 -0.00345 0.00000 -0.01063 -0.01062 1.83537 R13 7.13247 0.00216 0.00000 0.04669 0.04670 7.17917 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R17 1.84600 -0.00345 0.00000 -0.01064 -0.01063 1.83537 A1 2.20303 -0.00032 0.00000 -0.00621 -0.00620 2.19683 A2 1.95718 -0.00058 0.00000 -0.00637 -0.00637 1.95081 A3 2.12298 0.00090 0.00000 0.01258 0.01257 2.13555 A4 2.20303 -0.00032 0.00000 -0.00621 -0.00620 2.19683 A5 1.95718 -0.00058 0.00000 -0.00637 -0.00636 1.95082 A6 2.12297 0.00090 0.00000 0.01258 0.01257 2.13554 A7 1.91322 -0.00011 0.00000 -0.00002 -0.00002 1.91321 A8 1.91625 -0.00007 0.00000 -0.00007 -0.00007 1.91618 A9 1.91621 -0.00006 0.00000 0.00008 0.00008 1.91629 A10 1.92200 0.00008 0.00000 0.00001 0.00001 1.92201 A11 1.92201 0.00008 0.00000 -0.00002 -0.00002 1.92199 A12 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A13 2.32669 -0.00041 0.00000 0.00086 0.00086 2.32755 A14 1.88053 -0.00124 0.00000 -0.00687 -0.00686 1.87366 A15 1.91322 -0.00011 0.00000 -0.00002 -0.00002 1.91321 A16 1.91621 -0.00006 0.00000 0.00008 0.00008 1.91629 A17 1.91625 -0.00007 0.00000 -0.00007 -0.00007 1.91619 A18 1.92201 0.00008 0.00000 -0.00002 -0.00002 1.92199 A19 1.92200 0.00008 0.00000 0.00001 0.00001 1.92201 A20 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A21 2.32589 -0.00041 0.00000 0.00082 0.00082 2.32670 A22 1.88055 -0.00124 0.00000 -0.00687 -0.00687 1.87368 A23 3.09447 0.00075 0.00000 -0.00657 -0.00656 3.08791 A24 3.09548 0.00075 0.00000 -0.00652 -0.00652 3.08896 A25 3.14160 -0.00000 0.00000 -0.00001 -0.00002 3.14159 A26 3.14158 -0.00000 0.00000 -0.00003 -0.00003 3.14155 D1 0.00013 -0.00001 0.00000 -0.00044 -0.00044 -0.00031 D2 2.11362 -0.00002 0.00000 -0.00042 -0.00042 2.11320 D3 -2.11337 0.00001 0.00000 -0.00040 -0.00040 -2.11377 D4 3.14145 0.00000 0.00000 0.00048 0.00047 -3.14126 D5 -1.02825 -0.00001 0.00000 0.00050 0.00049 -1.02775 D6 1.02795 0.00002 0.00000 0.00051 0.00051 1.02846 D7 3.14147 0.00001 0.00000 0.00050 0.00050 -3.14122 D8 0.00017 -0.00000 0.00000 -0.00049 -0.00050 -0.00033 D9 -3.14145 -0.00001 0.00000 -0.00047 -0.00047 3.14126 D10 -0.00012 0.00000 0.00000 0.00040 0.00040 0.00028 D11 -0.00013 0.00001 0.00000 0.00046 0.00046 0.00032 D12 2.11337 -0.00001 0.00000 0.00042 0.00042 2.11379 D13 -2.11362 0.00002 0.00000 0.00044 0.00044 -2.11318 D14 -3.14145 -0.00000 0.00000 -0.00050 -0.00050 3.14125 D15 -1.02794 -0.00002 0.00000 -0.00054 -0.00053 -1.02848 D16 1.02826 0.00001 0.00000 -0.00052 -0.00051 1.02774 D17 -3.14143 -0.00001 0.00000 -0.00052 -0.00052 3.14124 D18 -0.00014 0.00000 0.00000 0.00052 0.00052 0.00038 D19 3.14145 0.00001 0.00000 0.00049 0.00049 -3.14125 D20 0.00012 -0.00000 0.00000 -0.00042 -0.00042 -0.00030 D21 0.00011 -0.00000 0.00000 -0.00045 -0.00045 -0.00033 D22 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 Item Value Threshold Converged? Maximum Force 0.003270 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034273 0.001800 NO RMS Displacement 0.009268 0.001200 NO Predicted change in Energy=-1.871382D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120794 0.000356 -1.122611 2 6 0 0.121259 -0.000356 4.822463 3 6 0 0.108981 0.000012 6.324792 4 1 0 -0.917446 0.000117 6.681235 5 1 0 0.636367 -0.879486 6.698909 6 1 0 0.636417 0.879624 6.698591 7 8 0 -0.850095 -0.000199 4.107961 8 8 0 1.383032 -0.000062 4.330384 9 1 0 1.316089 -0.000004 3.361460 10 6 0 -0.109960 -0.000025 -2.624954 11 1 0 0.916124 -0.000120 -2.982384 12 1 0 -0.637744 -0.879648 -2.998237 13 1 0 -0.637716 0.879462 -2.998574 14 8 0 0.851247 0.000234 -0.409046 15 8 0 -1.382097 0.000066 -0.629328 16 1 0 -1.314247 0.000029 0.339535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.949999 0.000000 3 C 7.450947 1.502380 0.000000 4 H 7.844404 2.129306 1.086556 0.000000 5 H 7.907186 2.135241 1.091611 1.785595 0.000000 6 H 7.906813 2.135325 1.091619 1.785588 1.759110 7 O 5.281171 1.205837 2.415403 2.574155 3.113796 8 O 5.656558 1.354331 2.366616 3.289179 2.634541 9 H 4.708665 1.887365 3.199758 4.001198 3.517680 10 C 1.502382 7.451005 8.952424 9.341156 9.394939 11 H 2.129308 7.845217 9.342109 9.836031 9.725172 12 H 2.135326 7.906490 9.394162 9.723394 9.780490 13 H 2.135245 7.906879 9.394475 9.723693 9.937724 14 O 1.205835 5.282193 6.774625 7.307555 7.165410 15 O 1.354332 5.655271 7.112179 7.325314 7.651853 16 H 1.887380 4.707156 6.152144 6.354102 6.709700 6 7 8 9 10 6 H 0.000000 7 O 3.113708 0.000000 8 O 2.634328 2.244177 0.000000 9 H 3.517406 2.291205 0.971234 0.000000 10 C 9.394645 6.773474 7.113773 6.153923 0.000000 11 H 9.724889 7.307018 7.327658 6.356440 1.086556 12 H 9.937152 7.163558 7.652836 6.710960 1.091619 13 H 9.780513 7.163920 7.653144 6.711248 1.091611 14 O 7.165053 4.826792 4.769171 3.799052 2.415402 15 O 7.651563 4.767067 5.678440 4.817322 2.366614 16 H 6.709424 3.796902 4.816865 4.006332 3.199766 11 12 13 14 15 11 H 0.000000 12 H 1.785588 0.000000 13 H 1.785594 1.759110 0.000000 14 O 2.574155 3.113710 3.113793 0.000000 15 O 3.289178 2.634329 2.634534 2.244181 0.000000 16 H 4.001212 3.517415 3.517679 2.291230 0.971236 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6365767 0.4185979 0.3915429 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 331.9108322249 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.55D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001947 0.000145 -0.000000 Rot= 1.000000 -0.000021 -0.000281 -0.000030 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343236155 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000065105 -0.000097595 0.001567112 2 6 -0.000065592 0.000101997 -0.001567046 3 6 -0.000000463 -0.000030374 -0.000000702 4 1 -0.000000091 -0.000003116 -0.000000041 5 1 0.000000128 -0.000002064 0.000010606 6 1 -0.000000173 -0.000002092 -0.000010615 7 8 0.000005446 -0.000035486 0.000021568 8 8 -0.000001539 -0.000027399 0.000000854 9 1 0.000004829 -0.000001357 0.000020526 10 6 0.000000483 0.000029087 0.000000714 11 1 0.000000087 0.000002986 0.000000047 12 1 0.000000176 0.000001999 0.000010162 13 1 -0.000000133 0.000001977 -0.000010152 14 8 -0.000005278 0.000033922 -0.000022027 15 8 0.000001661 0.000026201 -0.000000905 16 1 -0.000004645 0.000001314 -0.000020100 ------------------------------------------------------------------- Cartesian Forces: Max 0.001567112 RMS 0.000321063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001136858 RMS 0.000165507 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 76 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.88D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 5.0454D-01 2.1932D-01 Trust test= 1.00D+00 RLast= 7.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.00743 0.00744 0.01688 0.01748 Eigenvalues --- 0.02761 0.03053 0.03302 0.03581 0.03962 Eigenvalues --- 0.06888 0.07156 0.07412 0.07451 0.07552 Eigenvalues --- 0.07570 0.11632 0.11847 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16726 0.22448 Eigenvalues --- 0.23806 0.26740 0.30466 0.33049 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42061 0.45081 0.53218 0.62226 0.86569 Eigenvalues --- 0.898061000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99413103D-07 EMin= 6.01530079D-03 Quartic linear search produced a step of 0.00524. Iteration 1 RMS(Cart)= 0.00039283 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.24387 -0.00114 -0.00000 0.00000 0.00000 11.24387 R2 2.83909 -0.00000 0.00000 0.00001 0.00001 2.83911 R3 2.27870 -0.00014 -0.00004 -0.00000 -0.00004 2.27866 R4 2.55932 -0.00007 -0.00002 -0.00000 -0.00002 2.55930 R5 2.83909 -0.00000 0.00000 0.00002 0.00002 2.83910 R6 2.27870 -0.00014 -0.00004 -0.00000 -0.00004 2.27866 R7 2.55931 -0.00007 -0.00002 -0.00000 -0.00002 2.55930 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06286 R10 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R11 7.17511 -0.00019 0.00024 0.00016 0.00041 7.17551 R12 1.83537 -0.00021 -0.00006 0.00000 -0.00005 1.83531 R13 7.17917 -0.00019 0.00024 0.00017 0.00042 7.17958 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00001 0.00000 -0.00001 -0.00001 2.06285 R16 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06286 R17 1.83537 -0.00022 -0.00006 0.00000 -0.00005 1.83532 A1 2.19683 -0.00013 -0.00003 -0.00002 -0.00005 2.19677 A2 1.95081 -0.00013 -0.00003 -0.00001 -0.00004 1.95077 A3 2.13555 0.00026 0.00007 0.00003 0.00010 2.13565 A4 2.19683 -0.00013 -0.00003 -0.00002 -0.00005 2.19677 A5 1.95082 -0.00013 -0.00003 -0.00001 -0.00004 1.95077 A6 2.13554 0.00026 0.00007 0.00003 0.00010 2.13564 A7 1.91321 -0.00000 -0.00000 0.00000 0.00000 1.91321 A8 1.91618 0.00002 -0.00000 0.00011 0.00011 1.91630 A9 1.91629 -0.00002 0.00000 -0.00010 -0.00010 1.91619 A10 1.92201 -0.00001 0.00000 -0.00002 -0.00002 1.92199 A11 1.92199 0.00001 -0.00000 0.00002 0.00002 1.92201 A12 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A13 2.32755 0.00001 0.00000 0.00016 0.00017 2.32772 A14 1.87366 -0.00014 -0.00004 0.00002 -0.00002 1.87364 A15 1.91321 -0.00000 -0.00000 0.00000 0.00000 1.91321 A16 1.91629 -0.00002 0.00000 -0.00010 -0.00010 1.91619 A17 1.91619 0.00002 -0.00000 0.00011 0.00011 1.91630 A18 1.92199 0.00001 -0.00000 0.00002 0.00002 1.92201 A19 1.92201 -0.00001 0.00000 -0.00002 -0.00002 1.92199 A20 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A21 2.32670 0.00000 0.00000 0.00016 0.00017 2.32687 A22 1.87368 -0.00014 -0.00004 0.00001 -0.00002 1.87366 A23 3.08791 -0.00013 -0.00003 -0.00021 -0.00025 3.08766 A24 3.08896 -0.00013 -0.00003 -0.00020 -0.00024 3.08872 A25 3.14159 0.00000 -0.00000 0.00003 0.00003 3.14162 A26 3.14155 0.00000 -0.00000 0.00004 0.00004 3.14159 D1 -0.00031 0.00001 -0.00000 0.00064 0.00064 0.00033 D2 2.11320 0.00001 -0.00000 0.00060 0.00060 2.11380 D3 -2.11377 0.00001 -0.00000 0.00060 0.00060 -2.11317 D4 -3.14126 -0.00001 0.00000 -0.00070 -0.00070 3.14123 D5 -1.02775 -0.00001 0.00000 -0.00074 -0.00074 -1.02849 D6 1.02846 -0.00001 0.00000 -0.00074 -0.00074 1.02772 D7 -3.14122 -0.00002 0.00000 -0.00074 -0.00074 3.14123 D8 -0.00033 0.00001 -0.00000 0.00073 0.00073 0.00040 D9 3.14126 0.00001 -0.00000 0.00070 0.00069 -3.14123 D10 0.00028 -0.00001 0.00000 -0.00059 -0.00059 -0.00030 D11 0.00032 -0.00001 0.00000 -0.00067 -0.00067 -0.00034 D12 2.11379 -0.00001 0.00000 -0.00062 -0.00062 2.11316 D13 -2.11318 -0.00001 0.00000 -0.00063 -0.00062 -2.11381 D14 3.14125 0.00001 -0.00000 0.00073 0.00073 -3.14121 D15 -1.02848 0.00001 -0.00000 0.00078 0.00077 -1.02770 D16 1.02774 0.00001 -0.00000 0.00077 0.00077 1.02851 D17 3.14124 0.00002 -0.00000 0.00078 0.00077 -3.14117 D18 0.00038 -0.00001 0.00000 -0.00076 -0.00076 -0.00038 D19 -3.14125 -0.00001 0.00000 -0.00073 -0.00072 3.14121 D20 -0.00030 0.00001 -0.00000 0.00062 0.00062 0.00032 D21 -0.00033 0.00001 -0.00000 0.00066 0.00066 0.00032 D22 0.00029 -0.00001 0.00000 -0.00065 -0.00065 -0.00036 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001431 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-1.034960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.95 -DE/DX = -0.0011 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2058 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3543 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2058 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3543 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.7969 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9712 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.7991 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9712 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8688 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7732 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.358 -DE/DX = 0.0003 ! ! A4 A(3,2,7) 125.8689 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7735 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3575 -DE/DX = 0.0003 ! ! A7 A(2,3,4) 109.6186 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7893 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7954 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1232 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.122 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.363 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.3589 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.353 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6186 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7954 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7895 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.122 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1232 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.363 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.3102 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3541 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.9241 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.9843 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9996 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9975 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0175 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0773 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.1101 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0192 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8859 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9267 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0216 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0188 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.019 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0163 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0185 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.111 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0764 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0199 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9274 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8852 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0204 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0218 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0198 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0171 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0191 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00912181 RMS(Int)= 0.00366807 Iteration 2 RMS(Cart)= 0.00002580 RMS(Int)= 0.00366806 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00366806 Iteration 1 RMS(Cart)= 0.00247839 RMS(Int)= 0.00099875 Iteration 2 RMS(Cart)= 0.00067454 RMS(Int)= 0.00109327 Iteration 3 RMS(Cart)= 0.00018371 RMS(Int)= 0.00114786 Iteration 4 RMS(Cart)= 0.00005004 RMS(Int)= 0.00116447 Iteration 5 RMS(Cart)= 0.00001363 RMS(Int)= 0.00116911 Iteration 6 RMS(Cart)= 0.00000371 RMS(Int)= 0.00117039 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00117074 Iteration 8 RMS(Cart)= 0.00000028 RMS(Int)= 0.00117083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117853 -0.000368 -1.137742 2 6 0 0.118316 0.000399 4.837592 3 6 0 0.110304 -0.000032 6.339959 4 1 0 -0.915106 -0.000147 6.699317 5 1 0 0.638796 -0.879661 6.712229 6 1 0 0.638756 0.879446 6.712616 7 8 0 -0.853393 0.000257 4.117686 8 8 0 1.377276 0.000076 4.333345 9 1 0 1.307534 0.000033 3.359025 10 6 0 -0.111284 0.000004 -2.640119 11 1 0 0.913780 0.000107 -3.000461 12 1 0 -0.640091 -0.879489 -3.012237 13 1 0 -0.640134 0.879617 -3.011914 14 8 0 0.854542 -0.000207 -0.418777 15 8 0 -1.376337 -0.000052 -0.632292 16 1 0 -1.305687 0.000017 0.341968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.980000 0.000000 3 C 7.481181 1.502388 0.000000 4 H 7.877507 2.129315 1.086556 0.000000 5 H 7.935220 2.135338 1.091620 1.785587 0.000000 6 H 7.935657 2.135251 1.091612 1.785594 1.759107 7 O 5.306652 1.209332 2.422232 2.582368 3.119701 8 O 5.671702 1.356188 2.373124 3.294364 2.641662 9 H 4.717271 1.897472 3.212371 4.012191 3.530588 10 C 1.502391 7.481235 8.982811 9.373963 9.423525 11 H 2.129316 7.878314 9.374914 9.870690 9.756329 12 H 2.135255 7.935313 9.423380 9.755160 9.808199 13 H 2.135338 7.934924 9.423081 9.754876 9.964420 14 O 1.209324 5.307678 6.799588 7.334774 7.188270 15 O 1.356194 5.670416 7.128982 7.346103 7.666580 16 H 1.897497 4.715763 6.162867 6.369336 6.718264 6 7 8 9 10 6 H 0.000000 7 O 3.119798 0.000000 8 O 2.641900 2.241070 0.000000 9 H 3.530893 2.290234 0.976813 0.000000 10 C 9.423886 6.798430 7.130568 6.164638 0.000000 11 H 9.756677 7.334230 7.348438 6.371664 1.086556 12 H 9.965042 7.187159 7.668179 6.720102 1.091612 13 H 9.808264 7.186790 7.667879 6.719817 1.091620 14 O 7.188680 4.847323 4.780786 3.804864 2.422226 15 O 7.666928 4.778678 5.678022 4.809758 2.373126 16 H 6.718587 3.802712 4.809301 3.991435 3.212388 11 12 13 14 15 11 H 0.000000 12 H 1.785593 0.000000 13 H 1.785587 1.759107 0.000000 14 O 2.582364 3.119791 3.119697 0.000000 15 O 3.294368 2.641894 2.641668 2.241073 0.000000 16 H 4.012215 3.530898 3.530606 2.290267 0.976818 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6514540 0.4158302 0.3891912 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 331.2772963157 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.58D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001492 -0.000212 -0.000002 Rot= 1.000000 0.000032 0.000213 0.000045 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342963983 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126510 0.000106003 0.009054468 2 6 -0.002128553 -0.000110378 -0.009059100 3 6 0.000144967 0.000032607 -0.000706650 4 1 -0.000017190 0.000003348 -0.000094833 5 1 -0.000005520 -0.000012759 -0.000081752 6 1 -0.000005179 0.000017146 -0.000059292 7 8 0.002573668 0.000038701 0.004894884 8 8 0.000132112 0.000029177 -0.002087161 9 1 -0.000733459 0.000002049 0.005675752 10 6 -0.000144979 -0.000031220 0.000706622 11 1 0.000017329 -0.000003210 0.000094845 12 1 0.000005255 -0.000017006 0.000059714 13 1 0.000005598 0.000012800 0.000081253 14 8 -0.002571450 -0.000037238 -0.004887815 15 8 -0.000127823 -0.000027845 0.002088612 16 1 0.000728713 -0.000002174 -0.005679548 ------------------------------------------------------------------- Cartesian Forces: Max 0.009059100 RMS 0.002539659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005868198 RMS 0.001271663 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00596 0.00743 0.00744 0.01677 0.01740 Eigenvalues --- 0.02758 0.03042 0.03293 0.03581 0.03961 Eigenvalues --- 0.06877 0.07141 0.07412 0.07451 0.07552 Eigenvalues --- 0.07569 0.11629 0.11847 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16727 0.22449 Eigenvalues --- 0.23799 0.26734 0.30465 0.33047 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42075 0.45077 0.53189 0.62237 0.86521 Eigenvalues --- 0.898081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71477600D-04 EMin= 5.96244667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00925111 RMS(Int)= 0.00002346 Iteration 2 RMS(Cart)= 0.00003172 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.30056 -0.00587 0.00000 0.00000 -0.00000 11.30056 R2 2.83911 -0.00094 0.00000 0.00001 0.00001 2.83911 R3 2.28529 -0.00360 0.00000 -0.00670 -0.00669 2.27860 R4 2.56284 -0.00118 0.00000 -0.00339 -0.00339 2.55945 R5 2.83910 -0.00094 0.00000 0.00001 0.00001 2.83911 R6 2.28531 -0.00361 0.00000 -0.00671 -0.00670 2.27860 R7 2.56282 -0.00117 0.00000 -0.00338 -0.00337 2.55945 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R10 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R11 7.18608 0.00217 0.00000 0.04647 0.04648 7.23256 R12 1.84591 -0.00344 0.00000 -0.01062 -0.01061 1.83530 R13 7.19015 0.00217 0.00000 0.04664 0.04665 7.23680 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R16 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R17 1.84592 -0.00344 0.00000 -0.01062 -0.01061 1.83531 A1 2.20309 -0.00032 0.00000 -0.00621 -0.00620 2.19689 A2 1.95708 -0.00058 0.00000 -0.00636 -0.00635 1.95073 A3 2.12301 0.00089 0.00000 0.01256 0.01255 2.13556 A4 2.20309 -0.00032 0.00000 -0.00621 -0.00620 2.19689 A5 1.95709 -0.00058 0.00000 -0.00636 -0.00635 1.95074 A6 2.12300 0.00089 0.00000 0.01256 0.01255 2.13555 A7 1.91321 -0.00011 0.00000 -0.00002 -0.00002 1.91319 A8 1.91630 -0.00008 0.00000 -0.00003 -0.00003 1.91627 A9 1.91619 -0.00005 0.00000 0.00004 0.00004 1.91623 A10 1.92199 0.00009 0.00000 0.00001 0.00001 1.92199 A11 1.92201 0.00007 0.00000 -0.00001 -0.00001 1.92200 A12 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A13 2.32765 -0.00041 0.00000 0.00083 0.00083 2.32848 A14 1.88030 -0.00124 0.00000 -0.00686 -0.00685 1.87345 A15 1.91321 -0.00011 0.00000 -0.00002 -0.00002 1.91319 A16 1.91619 -0.00005 0.00000 0.00004 0.00004 1.91623 A17 1.91630 -0.00008 0.00000 -0.00003 -0.00003 1.91627 A18 1.92201 0.00007 0.00000 -0.00001 -0.00001 1.92200 A19 1.92199 0.00009 0.00000 0.00001 0.00001 1.92199 A20 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A21 2.32680 -0.00042 0.00000 0.00079 0.00079 2.32759 A22 1.88032 -0.00123 0.00000 -0.00686 -0.00685 1.87347 A23 3.09371 0.00075 0.00000 -0.00654 -0.00653 3.08718 A24 3.09476 0.00075 0.00000 -0.00649 -0.00649 3.08827 A25 3.14162 -0.00000 0.00000 0.00001 0.00001 3.14162 A26 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D1 0.00033 -0.00001 0.00000 -0.00021 -0.00021 0.00012 D2 2.11380 -0.00002 0.00000 -0.00021 -0.00021 2.11359 D3 -2.11317 0.00000 0.00000 -0.00019 -0.00019 -2.11336 D4 3.14123 0.00001 0.00000 0.00023 0.00023 3.14146 D5 -1.02849 0.00000 0.00000 0.00024 0.00023 -1.02826 D6 1.02772 0.00003 0.00000 0.00025 0.00025 1.02798 D7 3.14123 0.00002 0.00000 0.00023 0.00024 3.14146 D8 0.00039 -0.00001 0.00000 -0.00024 -0.00025 0.00015 D9 -3.14123 -0.00001 0.00000 -0.00022 -0.00023 -3.14146 D10 -0.00030 0.00001 0.00000 0.00019 0.00019 -0.00011 D11 -0.00035 0.00002 0.00000 0.00022 0.00022 -0.00012 D12 2.11316 0.00000 0.00000 0.00020 0.00020 2.11336 D13 -2.11381 0.00002 0.00000 0.00022 0.00022 -2.11359 D14 -3.14121 -0.00001 0.00000 -0.00024 -0.00024 -3.14145 D15 -1.02770 -0.00003 0.00000 -0.00026 -0.00026 -1.02797 D16 1.02851 -0.00000 0.00000 -0.00025 -0.00024 1.02827 D17 -3.14118 -0.00002 0.00000 -0.00024 -0.00024 -3.14142 D18 -0.00038 0.00001 0.00000 0.00026 0.00026 -0.00012 D19 3.14122 0.00002 0.00000 0.00023 0.00024 3.14145 D20 0.00032 -0.00001 0.00000 -0.00020 -0.00020 0.00012 D21 0.00032 -0.00001 0.00000 -0.00022 -0.00022 0.00011 D22 -0.00036 0.00001 0.00000 0.00023 0.00023 -0.00013 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000950 0.000300 NO Maximum Displacement 0.034239 0.001800 NO RMS Displacement 0.009258 0.001200 NO Predicted change in Energy=-1.867068D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122687 -0.000133 -1.137549 2 6 0 0.123175 0.000159 4.837394 3 6 0 0.110098 -0.000025 6.339728 4 1 0 -0.916524 -0.000074 6.695611 5 1 0 0.637310 -0.879615 6.713889 6 1 0 0.637292 0.879498 6.714065 7 8 0 -0.847709 0.000120 4.122342 8 8 0 1.385315 0.000045 4.346061 9 1 0 1.318758 0.000043 3.377143 10 6 0 -0.111116 -0.000011 -2.639899 11 1 0 0.915149 0.000021 -2.996810 12 1 0 -0.638688 -0.879546 -3.013673 13 1 0 -0.638699 0.879567 -3.013567 14 8 0 0.848914 -0.000071 -0.423475 15 8 0 -1.384337 -0.000007 -0.644960 16 1 0 -1.316832 0.000030 0.323894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.979999 0.000000 3 C 7.480901 1.502392 0.000000 4 H 7.873282 2.129306 1.086556 0.000000 5 H 7.937013 2.135315 1.091617 1.785588 0.000000 6 H 7.937201 2.135286 1.091614 1.785590 1.759113 7 O 5.309625 1.205784 2.415408 2.574188 3.113733 8 O 5.687183 1.354402 2.366620 3.289201 2.634374 9 H 4.739221 1.887260 3.199652 4.001088 3.517392 10 C 1.502394 7.480962 8.982352 9.370188 9.424818 11 H 2.129308 7.874133 9.371182 9.863977 9.754416 12 H 2.135290 7.936848 9.424455 9.752991 9.810894 13 H 2.135317 7.936711 9.424357 9.752901 9.967262 14 O 1.205782 5.310690 6.803438 7.334722 7.194466 15 O 1.354402 5.685841 7.142773 7.355462 7.682020 16 H 1.887273 4.737647 6.182750 6.384279 6.739769 6 7 8 9 10 6 H 0.000000 7 O 3.113770 0.000000 8 O 2.634467 2.244203 0.000000 9 H 3.517511 2.291048 0.971201 0.000000 10 C 9.424982 6.802240 7.144434 6.184605 0.000000 11 H 9.754577 7.334166 7.357908 6.386719 1.086556 12 H 9.967509 7.193067 7.683485 6.741498 1.091614 13 H 9.810962 7.192934 7.683378 6.741392 1.091617 14 O 7.194643 4.852111 4.799603 3.829549 2.415408 15 O 7.682171 4.797409 5.707999 4.846032 2.366616 16 H 6.739907 3.827308 4.845557 4.033443 3.199659 11 12 13 14 15 11 H 0.000000 12 H 1.785590 0.000000 13 H 1.785588 1.759112 0.000000 14 O 2.574188 3.113770 3.113733 0.000000 15 O 3.289199 2.634460 2.634374 2.244207 0.000000 16 H 4.001101 3.517511 3.517399 2.291073 0.971202 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6361420 0.4148182 0.3882321 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 331.4580959696 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.60D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001940 0.000070 -0.000000 Rot= 1.000000 -0.000010 -0.000280 -0.000014 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343151198 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064207 0.000038411 0.001516798 2 6 -0.000064681 -0.000040220 -0.001516948 3 6 -0.000000391 0.000012009 -0.000001295 4 1 -0.000000048 0.000001191 -0.000000052 5 1 -0.000000050 0.000000773 -0.000003865 6 1 0.000000096 0.000000774 0.000004104 7 8 0.000005711 0.000014034 0.000022342 8 8 -0.000001139 0.000010819 0.000000657 9 1 0.000004369 0.000000574 0.000021156 10 6 0.000000482 -0.000011453 0.000001249 11 1 0.000000054 -0.000001139 0.000000013 12 1 -0.000000091 -0.000000737 -0.000003917 13 1 0.000000055 -0.000000745 0.000003689 14 8 -0.000005633 -0.000013393 -0.000022740 15 8 0.000001328 -0.000010272 -0.000000685 16 1 -0.000004271 -0.000000625 -0.000020504 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516948 RMS 0.000310112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001100429 RMS 0.000160020 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 77 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.0454D-01 2.1898D-01 Trust test= 1.00D+00 RLast= 7.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.00743 0.00744 0.01688 0.01747 Eigenvalues --- 0.02763 0.03053 0.03299 0.03581 0.03962 Eigenvalues --- 0.06900 0.07166 0.07412 0.07451 0.07552 Eigenvalues --- 0.07570 0.11635 0.11847 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16726 0.22448 Eigenvalues --- 0.23809 0.26742 0.30467 0.33049 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42063 0.45081 0.53229 0.62231 0.86570 Eigenvalues --- 0.898111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.62011089D-08 EMin= 5.98921008D-03 Quartic linear search produced a step of 0.00574. Iteration 1 RMS(Cart)= 0.00021958 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.30056 -0.00110 -0.00000 0.00000 0.00000 11.30056 R2 2.83911 -0.00000 0.00000 0.00001 0.00001 2.83913 R3 2.27860 -0.00013 -0.00004 0.00000 -0.00003 2.27856 R4 2.55945 -0.00007 -0.00002 0.00000 -0.00002 2.55943 R5 2.83911 -0.00000 0.00000 0.00001 0.00001 2.83912 R6 2.27860 -0.00013 -0.00004 0.00000 -0.00003 2.27857 R7 2.55945 -0.00007 -0.00002 0.00000 -0.00002 2.55943 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R10 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R11 7.23256 -0.00019 0.00027 0.00012 0.00038 7.23295 R12 1.83530 -0.00021 -0.00006 0.00001 -0.00005 1.83526 R13 7.23680 -0.00019 0.00027 0.00013 0.00040 7.23719 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R17 1.83531 -0.00021 -0.00006 0.00001 -0.00005 1.83526 A1 2.19689 -0.00013 -0.00004 -0.00001 -0.00005 2.19684 A2 1.95073 -0.00012 -0.00004 -0.00000 -0.00004 1.95069 A3 2.13556 0.00025 0.00007 0.00002 0.00009 2.13565 A4 2.19689 -0.00013 -0.00004 -0.00001 -0.00005 2.19684 A5 1.95074 -0.00012 -0.00004 -0.00001 -0.00004 1.95069 A6 2.13555 0.00025 0.00007 0.00002 0.00009 2.13565 A7 1.91319 -0.00000 -0.00000 0.00000 0.00000 1.91319 A8 1.91627 -0.00001 -0.00000 -0.00003 -0.00003 1.91623 A9 1.91623 0.00001 0.00000 0.00005 0.00005 1.91628 A10 1.92199 0.00000 0.00000 0.00000 0.00000 1.92200 A11 1.92200 -0.00000 -0.00000 -0.00001 -0.00001 1.92199 A12 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A13 2.32848 0.00000 0.00000 0.00016 0.00016 2.32864 A14 1.87345 -0.00013 -0.00004 0.00002 -0.00002 1.87343 A15 1.91319 -0.00000 -0.00000 0.00000 0.00000 1.91319 A16 1.91623 0.00001 0.00000 0.00005 0.00005 1.91628 A17 1.91627 -0.00001 -0.00000 -0.00003 -0.00003 1.91624 A18 1.92200 -0.00000 -0.00000 -0.00001 -0.00001 1.92199 A19 1.92199 0.00000 0.00000 0.00000 0.00000 1.92200 A20 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87383 A21 2.32759 0.00000 0.00000 0.00016 0.00016 2.32775 A22 1.87347 -0.00013 -0.00004 0.00002 -0.00002 1.87344 A23 3.08718 -0.00012 -0.00004 -0.00020 -0.00024 3.08694 A24 3.08827 -0.00012 -0.00004 -0.00019 -0.00023 3.08804 A25 3.14162 -0.00000 0.00000 -0.00003 -0.00003 3.14159 A26 3.14157 -0.00000 -0.00000 0.00000 0.00000 3.14158 D1 0.00012 -0.00001 -0.00000 -0.00025 -0.00025 -0.00013 D2 2.11359 -0.00000 -0.00000 -0.00023 -0.00023 2.11336 D3 -2.11336 -0.00000 -0.00000 -0.00023 -0.00023 -2.11360 D4 3.14146 0.00000 0.00000 0.00027 0.00028 -3.14145 D5 -1.02826 0.00001 0.00000 0.00029 0.00029 -1.02797 D6 1.02798 0.00001 0.00000 0.00029 0.00029 1.02827 D7 3.14146 0.00001 0.00000 0.00029 0.00029 -3.14143 D8 0.00015 -0.00000 -0.00000 -0.00028 -0.00029 -0.00014 D9 -3.14146 -0.00001 -0.00000 -0.00027 -0.00027 3.14146 D10 -0.00011 0.00000 0.00000 0.00023 0.00023 0.00012 D11 -0.00012 0.00001 0.00000 0.00026 0.00026 0.00014 D12 2.11336 0.00000 0.00000 0.00024 0.00025 2.11361 D13 -2.11359 0.00000 0.00000 0.00024 0.00024 -2.11335 D14 -3.14145 -0.00000 -0.00000 -0.00029 -0.00029 3.14145 D15 -1.02797 -0.00001 -0.00000 -0.00030 -0.00030 -1.02827 D16 1.02827 -0.00001 -0.00000 -0.00030 -0.00031 1.02796 D17 -3.14142 -0.00001 -0.00000 -0.00031 -0.00031 3.14146 D18 -0.00012 0.00000 0.00000 0.00030 0.00030 0.00018 D19 3.14145 0.00001 0.00000 0.00028 0.00028 -3.14145 D20 0.00012 -0.00000 -0.00000 -0.00024 -0.00024 -0.00013 D21 0.00011 -0.00000 -0.00000 -0.00027 -0.00027 -0.00016 D22 -0.00013 0.00000 0.00000 0.00024 0.00024 0.00011 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.289629D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 5.98 -DE/DX = -0.0011 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2058 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3544 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2058 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3544 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.8273 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9712 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.8295 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9712 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8726 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7686 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3588 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8727 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.769 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3583 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6178 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.794 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7919 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1221 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1225 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3632 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.4121 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3407 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6178 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.792 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.794 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1225 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1221 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3632 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.3612 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3417 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.8823 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.945 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0018 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9988 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0069 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0997 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0867 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0077 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9149 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8987 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0075 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0086 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0077 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0063 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0071 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0866 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0999 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0082 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8981 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9154 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0101 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0067 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0081 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0066 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0062 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00913467 RMS(Int)= 0.00366696 Iteration 2 RMS(Cart)= 0.00002601 RMS(Int)= 0.00366695 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366695 Iteration 1 RMS(Cart)= 0.00248034 RMS(Int)= 0.00099785 Iteration 2 RMS(Cart)= 0.00067466 RMS(Int)= 0.00109225 Iteration 3 RMS(Cart)= 0.00018363 RMS(Int)= 0.00114674 Iteration 4 RMS(Cart)= 0.00004999 RMS(Int)= 0.00116331 Iteration 5 RMS(Cart)= 0.00001361 RMS(Int)= 0.00116794 Iteration 6 RMS(Cart)= 0.00000370 RMS(Int)= 0.00116921 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00116955 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00116965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.119725 0.000149 -1.152683 2 6 0 0.120211 -0.000143 4.852525 3 6 0 0.111440 0.000002 6.354899 4 1 0 -0.914156 0.000051 6.713724 5 1 0 0.639698 -0.879534 6.727703 6 1 0 0.639730 0.879574 6.727580 7 8 0 -0.851048 -0.000064 4.132096 8 8 0 1.379525 -0.000025 4.348991 9 1 0 1.310145 0.000003 3.374681 10 6 0 -0.112458 -0.000012 -2.655067 11 1 0 0.912779 -0.000049 -3.014919 12 1 0 -0.641106 -0.879598 -3.027209 13 1 0 -0.641103 0.879510 -3.027354 14 8 0 0.852249 0.000103 -0.433233 15 8 0 -1.378544 0.000023 -0.647894 16 1 0 -1.308218 0.000012 0.326354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.010000 0.000000 3 C 7.511140 1.502399 0.000000 4 H 7.906421 2.129314 1.086556 0.000000 5 H 7.965617 2.135295 1.091615 1.785589 0.000000 6 H 7.965470 2.135330 1.091618 1.785586 1.759108 7 O 5.335140 1.209282 2.422238 2.582400 3.119771 8 O 5.702295 1.356251 2.373121 3.294379 2.641808 9 H 4.747795 1.897358 3.212256 4.012073 3.530700 10 C 1.502401 7.511197 9.012747 9.403030 9.453871 11 H 2.129316 7.907265 9.404022 9.898696 9.786049 12 H 2.135332 7.965128 9.453252 9.784382 9.838637 13 H 2.135299 7.965293 9.453387 9.784509 9.994790 14 O 1.209274 5.336208 6.828435 7.362010 7.217890 15 O 1.356258 5.700954 7.159550 7.376251 7.697165 16 H 1.897384 4.746223 6.193446 6.399514 6.748722 6 7 8 9 10 6 H 0.000000 7 O 3.119731 0.000000 8 O 2.641718 2.241093 0.000000 9 H 3.530585 2.290073 0.976777 0.000000 10 C 9.453757 6.827231 7.161204 6.195293 0.000000 11 H 9.785938 7.361447 7.378687 6.401944 1.086556 12 H 9.994556 7.216183 7.698372 6.750206 1.091618 13 H 9.838662 7.216332 7.698506 6.750330 1.091615 14 O 7.217747 4.872725 4.811204 3.835346 2.422232 15 O 7.697055 4.809007 5.707521 4.838404 2.373124 16 H 6.748617 3.833102 4.837930 4.018473 3.212275 11 12 13 14 15 11 H 0.000000 12 H 1.785586 0.000000 13 H 1.785588 1.759108 0.000000 14 O 2.582396 3.119727 3.119763 0.000000 15 O 3.294384 2.641721 2.641808 2.241097 0.000000 16 H 4.012098 3.530600 3.530711 2.290107 0.976783 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6510355 0.4120886 0.3859098 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 330.8273431892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.63D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001501 0.000078 -0.000002 Rot= 1.000000 -0.000013 0.000215 -0.000018 Ang= -0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342881928 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127950 -0.000041107 0.009006643 2 6 -0.002130037 0.000043370 -0.009011287 3 6 0.000144921 -0.000012767 -0.000706218 4 1 -0.000017122 -0.000001316 -0.000094756 5 1 -0.000005285 -0.000015781 -0.000066187 6 1 -0.000005356 0.000014118 -0.000075012 7 8 0.002574996 -0.000015315 0.004899916 8 8 0.000136111 -0.000011525 -0.002088457 9 1 -0.000736540 -0.000000745 0.005674664 10 6 -0.000145010 0.000012178 0.000706253 11 1 0.000017256 0.000001255 0.000094823 12 1 0.000005432 -0.000014118 0.000074747 13 1 0.000005353 0.000015697 0.000066360 14 8 -0.002572636 0.000014413 -0.004892565 15 8 -0.000131755 0.000010978 0.002089892 16 1 0.000731722 0.000000664 -0.005678816 ------------------------------------------------------------------- Cartesian Forces: Max 0.009011287 RMS 0.002532954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005830113 RMS 0.001268333 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00594 0.00743 0.00744 0.01677 0.01738 Eigenvalues --- 0.02760 0.03041 0.03290 0.03581 0.03961 Eigenvalues --- 0.06888 0.07150 0.07412 0.07451 0.07552 Eigenvalues --- 0.07569 0.11632 0.11847 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16727 0.22450 Eigenvalues --- 0.23803 0.26737 0.30466 0.33048 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42077 0.45077 0.53200 0.62242 0.86522 Eigenvalues --- 0.898131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.71361852D-04 EMin= 5.93627257D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00925428 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00003186 RMS(Int)= 0.00000392 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000392 Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.35725 -0.00583 0.00000 0.00000 -0.00000 11.35725 R2 2.83913 -0.00094 0.00000 0.00001 0.00001 2.83913 R3 2.28520 -0.00360 0.00000 -0.00670 -0.00669 2.27850 R4 2.56296 -0.00117 0.00000 -0.00338 -0.00338 2.55958 R5 2.83912 -0.00094 0.00000 0.00001 0.00001 2.83913 R6 2.28521 -0.00361 0.00000 -0.00671 -0.00671 2.27850 R7 2.56294 -0.00117 0.00000 -0.00337 -0.00337 2.55958 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R11 7.24351 0.00218 0.00000 0.04647 0.04648 7.28999 R12 1.84584 -0.00343 0.00000 -0.01061 -0.01060 1.83524 R13 7.24775 0.00217 0.00000 0.04664 0.04665 7.29440 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R16 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R17 1.84585 -0.00343 0.00000 -0.01062 -0.01061 1.83525 A1 2.20316 -0.00031 0.00000 -0.00621 -0.00620 2.19695 A2 1.95700 -0.00057 0.00000 -0.00636 -0.00635 1.95065 A3 2.12303 0.00089 0.00000 0.01256 0.01255 2.13558 A4 2.20316 -0.00031 0.00000 -0.00621 -0.00620 2.19696 A5 1.95701 -0.00057 0.00000 -0.00635 -0.00635 1.95066 A6 2.12302 0.00089 0.00000 0.01256 0.01255 2.13557 A7 1.91319 -0.00011 0.00000 -0.00002 -0.00002 1.91318 A8 1.91623 -0.00006 0.00000 0.00009 0.00009 1.91632 A9 1.91628 -0.00007 0.00000 -0.00008 -0.00008 1.91620 A10 1.92200 0.00008 0.00000 -0.00002 -0.00002 1.92198 A11 1.92199 0.00008 0.00000 0.00002 0.00002 1.92200 A12 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A13 2.32855 -0.00042 0.00000 0.00080 0.00080 2.32935 A14 1.88008 -0.00123 0.00000 -0.00685 -0.00684 1.87324 A15 1.91319 -0.00011 0.00000 -0.00002 -0.00002 1.91318 A16 1.91628 -0.00007 0.00000 -0.00007 -0.00007 1.91620 A17 1.91624 -0.00006 0.00000 0.00008 0.00008 1.91632 A18 1.92199 0.00008 0.00000 0.00001 0.00001 1.92200 A19 1.92200 0.00008 0.00000 -0.00002 -0.00002 1.92198 A20 1.87383 0.00008 0.00000 0.00001 0.00001 1.87384 A21 2.32767 -0.00042 0.00000 0.00076 0.00076 2.32843 A22 1.88011 -0.00123 0.00000 -0.00686 -0.00685 1.87326 A23 3.09301 0.00076 0.00000 -0.00652 -0.00651 3.08650 A24 3.09410 0.00076 0.00000 -0.00647 -0.00646 3.08764 A25 3.14159 0.00000 0.00000 0.00005 0.00005 3.14164 A26 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D1 -0.00013 0.00001 0.00000 0.00048 0.00048 0.00035 D2 2.11335 -0.00001 0.00000 0.00044 0.00044 2.11379 D3 -2.11360 0.00002 0.00000 0.00046 0.00046 -2.11314 D4 -3.14145 -0.00000 0.00000 -0.00052 -0.00052 3.14122 D5 -1.02797 -0.00002 0.00000 -0.00056 -0.00056 -1.02852 D6 1.02827 0.00001 0.00000 -0.00054 -0.00054 1.02773 D7 -3.14143 -0.00001 0.00000 -0.00054 -0.00055 3.14121 D8 -0.00013 0.00000 0.00000 0.00054 0.00054 0.00041 D9 3.14146 0.00001 0.00000 0.00051 0.00051 -3.14122 D10 0.00012 -0.00000 0.00000 -0.00044 -0.00044 -0.00032 D11 0.00014 -0.00001 0.00000 -0.00050 -0.00050 -0.00036 D12 2.11361 -0.00002 0.00000 -0.00048 -0.00048 2.11313 D13 -2.11335 0.00001 0.00000 -0.00046 -0.00046 -2.11380 D14 3.14145 0.00000 0.00000 0.00054 0.00054 -3.14120 D15 -1.02827 -0.00001 0.00000 0.00057 0.00056 -1.02771 D16 1.02796 0.00002 0.00000 0.00059 0.00058 1.02854 D17 3.14146 0.00001 0.00000 0.00057 0.00058 -3.14115 D18 0.00018 -0.00000 0.00000 -0.00056 -0.00056 -0.00039 D19 -3.14145 -0.00001 0.00000 -0.00053 -0.00053 3.14120 D20 -0.00013 0.00000 0.00000 0.00046 0.00047 0.00034 D21 -0.00016 0.00000 0.00000 0.00051 0.00051 0.00035 D22 0.00011 -0.00000 0.00000 -0.00047 -0.00047 -0.00035 Item Value Threshold Converged? Maximum Force 0.003263 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.034238 0.001800 NO RMS Displacement 0.009261 0.001200 NO Predicted change in Energy=-1.866495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124555 -0.000383 -1.152488 2 6 0 0.125067 0.000422 4.852325 3 6 0 0.111221 -0.000045 6.354664 4 1 0 -0.915587 -0.000172 6.710006 5 1 0 0.638249 -0.879682 6.728984 6 1 0 0.638198 0.879433 6.729403 7 8 0 -0.845366 0.000276 4.136747 8 8 0 1.387558 0.000098 4.361709 9 1 0 1.321370 0.000068 3.392799 10 6 0 -0.112279 -0.000003 -2.654843 11 1 0 0.914159 0.000093 -3.011257 12 1 0 -0.639656 -0.879495 -3.028984 13 1 0 -0.639687 0.879620 -3.028661 14 8 0 0.846624 -0.000220 -0.437927 15 8 0 -1.386537 -0.000042 -0.660563 16 1 0 -1.319361 0.000031 0.308281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.009999 0.000000 3 C 7.510854 1.502403 0.000000 4 H 7.902186 2.129305 1.086556 0.000000 5 H 7.966972 2.135366 1.091620 1.785582 0.000000 6 H 7.967438 2.135271 1.091611 1.785590 1.759115 7 O 5.338125 1.205733 2.415412 2.574217 3.113700 8 O 5.717767 1.354470 2.366623 3.289222 2.634287 9 H 4.769731 1.887156 3.199547 4.000980 3.517207 10 C 1.502405 7.510919 9.012279 9.399239 9.454805 11 H 2.129307 7.903075 9.400276 9.891963 9.783784 12 H 2.135276 7.967063 9.454634 9.782499 9.841290 13 H 2.135366 7.966666 9.454335 9.782218 9.996994 14 O 1.205731 5.339233 6.832284 7.361952 7.223675 15 O 1.354470 5.716369 7.173332 7.385600 7.712258 16 H 1.887169 4.768093 6.213317 6.414446 6.769901 6 7 8 9 10 6 H 0.000000 7 O 3.113799 0.000000 8 O 2.634529 2.244228 0.000000 9 H 3.517518 2.290896 0.971169 0.000000 10 C 9.455194 6.831040 7.175062 6.215249 0.000000 11 H 9.784163 7.361378 7.388148 6.416989 1.086556 12 H 9.997642 7.222466 7.713989 6.771894 1.091611 13 H 9.841382 7.222092 7.713679 6.771595 1.091620 14 O 7.224115 4.877548 4.830022 3.860031 2.415411 15 O 7.712627 4.827737 5.737493 4.874680 2.366619 16 H 6.770243 3.857697 4.874186 4.060506 3.199555 11 12 13 14 15 11 H 0.000000 12 H 1.785589 0.000000 13 H 1.785582 1.759115 0.000000 14 O 2.574216 3.113797 3.113702 0.000000 15 O 3.289219 2.634519 2.634289 2.244232 0.000000 16 H 4.000993 3.517514 3.517217 2.290921 0.971170 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6357202 0.4110887 0.3849615 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 331.0101023957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.65D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001933 -0.000147 -0.000000 Rot= 1.000000 0.000023 -0.000279 0.000033 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.343068994 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063153 0.000110036 0.001467405 2 6 -0.000063608 -0.000115119 -0.001467678 3 6 -0.000000312 0.000034295 -0.000001478 4 1 -0.000000003 0.000003514 -0.000000031 5 1 -0.000000091 0.000002340 -0.000011783 6 1 0.000000226 0.000002343 0.000012153 7 8 0.000005770 0.000040067 0.000022516 8 8 -0.000000801 0.000031006 0.000000617 9 1 0.000004140 0.000001439 0.000021304 10 6 0.000000445 -0.000032780 0.000001403 11 1 0.000000014 -0.000003364 -0.000000037 12 1 -0.000000221 -0.000002234 -0.000011617 13 1 0.000000104 -0.000002249 0.000011264 14 8 -0.000005749 -0.000038260 -0.000022925 15 8 0.000001034 -0.000029513 -0.000000618 16 1 -0.000004100 -0.000001521 -0.000020496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001467678 RMS 0.000301058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001064619 RMS 0.000155050 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 78 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.87D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.0454D-01 2.1905D-01 Trust test= 1.00D+00 RLast= 7.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00596 0.00743 0.00744 0.01688 0.01745 Eigenvalues --- 0.02765 0.03052 0.03296 0.03582 0.03962 Eigenvalues --- 0.06910 0.07175 0.07412 0.07451 0.07552 Eigenvalues --- 0.07571 0.11638 0.11848 0.14868 0.16000 Eigenvalues --- 0.16003 0.16170 0.16288 0.16726 0.22449 Eigenvalues --- 0.23813 0.26745 0.30467 0.33050 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42064 0.45081 0.53240 0.62236 0.86568 Eigenvalues --- 0.898151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.50851811D-07 EMin= 5.96321574D-03 Quartic linear search produced a step of 0.00524. Iteration 1 RMS(Cart)= 0.00043465 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.35725 -0.00106 -0.00000 0.00000 0.00000 11.35725 R2 2.83913 -0.00000 0.00000 0.00001 0.00001 2.83915 R3 2.27850 -0.00013 -0.00004 -0.00000 -0.00004 2.27846 R4 2.55958 -0.00007 -0.00002 -0.00000 -0.00002 2.55956 R5 2.83913 -0.00000 0.00000 0.00001 0.00001 2.83914 R6 2.27850 -0.00013 -0.00004 -0.00000 -0.00004 2.27847 R7 2.55958 -0.00007 -0.00002 -0.00000 -0.00002 2.55956 R8 2.05329 -0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R10 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06287 R11 7.28999 -0.00018 0.00024 0.00016 0.00041 7.29040 R12 1.83524 -0.00020 -0.00006 0.00000 -0.00005 1.83519 R13 7.29440 -0.00018 0.00024 0.00017 0.00042 7.29482 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06286 R16 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R17 1.83525 -0.00020 -0.00006 0.00000 -0.00005 1.83519 A1 2.19695 -0.00012 -0.00003 -0.00002 -0.00005 2.19690 A2 1.95065 -0.00012 -0.00003 -0.00001 -0.00004 1.95061 A3 2.13558 0.00024 0.00007 0.00003 0.00010 2.13567 A4 2.19696 -0.00012 -0.00003 -0.00002 -0.00005 2.19690 A5 1.95066 -0.00012 -0.00003 -0.00001 -0.00005 1.95061 A6 2.13557 0.00024 0.00007 0.00003 0.00010 2.13567 A7 1.91318 -0.00000 -0.00000 0.00000 0.00000 1.91318 A8 1.91632 -0.00002 0.00000 -0.00012 -0.00012 1.91620 A9 1.91620 0.00002 -0.00000 0.00013 0.00013 1.91633 A10 1.92198 0.00001 -0.00000 0.00002 0.00002 1.92200 A11 1.92200 -0.00001 0.00000 -0.00003 -0.00003 1.92198 A12 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A13 2.32935 0.00001 0.00000 0.00016 0.00016 2.32951 A14 1.87324 -0.00013 -0.00004 0.00001 -0.00003 1.87321 A15 1.91318 -0.00000 -0.00000 0.00000 0.00000 1.91318 A16 1.91620 0.00002 -0.00000 0.00013 0.00013 1.91633 A17 1.91632 -0.00002 0.00000 -0.00011 -0.00011 1.91621 A18 1.92200 -0.00001 0.00000 -0.00003 -0.00003 1.92198 A19 1.92198 0.00001 -0.00000 0.00002 0.00002 1.92200 A20 1.87384 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A21 2.32843 0.00000 0.00000 0.00016 0.00016 2.32859 A22 1.87326 -0.00013 -0.00004 0.00001 -0.00003 1.87323 A23 3.08650 -0.00012 -0.00003 -0.00020 -0.00023 3.08626 A24 3.08764 -0.00012 -0.00003 -0.00020 -0.00023 3.08741 A25 3.14164 -0.00000 0.00000 -0.00006 -0.00006 3.14158 A26 3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D1 0.00035 -0.00002 0.00000 -0.00072 -0.00072 -0.00037 D2 2.11379 -0.00001 0.00000 -0.00067 -0.00067 2.11312 D3 -2.11314 -0.00001 0.00000 -0.00068 -0.00067 -2.11382 D4 3.14122 0.00001 -0.00000 0.00079 0.00079 -3.14118 D5 -1.02852 0.00001 -0.00000 0.00084 0.00083 -1.02769 D6 1.02773 0.00001 -0.00000 0.00083 0.00083 1.02856 D7 3.14121 0.00002 -0.00000 0.00084 0.00084 -3.14114 D8 0.00041 -0.00001 0.00000 -0.00082 -0.00082 -0.00041 D9 -3.14122 -0.00002 0.00000 -0.00078 -0.00078 3.14119 D10 -0.00032 0.00001 -0.00000 0.00067 0.00067 0.00035 D11 -0.00036 0.00002 -0.00000 0.00075 0.00075 0.00039 D12 2.11313 0.00001 -0.00000 0.00071 0.00071 2.11384 D13 -2.11380 0.00001 -0.00000 0.00071 0.00070 -2.11310 D14 -3.14120 -0.00001 0.00000 -0.00083 -0.00082 3.14116 D15 -1.02771 -0.00002 0.00000 -0.00087 -0.00087 -1.02858 D16 1.02854 -0.00002 0.00000 -0.00088 -0.00087 1.02767 D17 -3.14115 -0.00002 0.00000 -0.00088 -0.00088 3.14116 D18 -0.00039 0.00001 -0.00000 0.00086 0.00085 0.00047 D19 3.14120 0.00002 -0.00000 0.00081 0.00081 -3.14117 D20 0.00034 -0.00001 0.00000 -0.00070 -0.00070 -0.00036 D21 0.00035 -0.00001 0.00000 -0.00077 -0.00076 -0.00042 D22 -0.00035 0.00001 -0.00000 0.00071 0.00070 0.00035 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001625 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-1.293589D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.01 -DE/DX = -0.0011 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2057 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3545 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2057 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3545 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.8577 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9712 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.86 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9712 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8762 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7642 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3596 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8763 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7646 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3591 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.617 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7971 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7901 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1214 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1227 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3634 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.4621 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3287 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6169 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7903 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.797 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1227 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1214 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3634 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.4091 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3297 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.8432 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.9086 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0029 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9993 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0199 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1113 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0741 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) -180.0215 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9301 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8844 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0221 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0235 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 180.0214 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0183 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0207 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0734 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1121 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 180.0227 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.8832 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9313 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 180.0255 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0222 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -180.0222 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0194 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0199 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0203 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00914736 RMS(Int)= 0.00366588 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00366587 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366587 Iteration 1 RMS(Cart)= 0.00248228 RMS(Int)= 0.00099698 Iteration 2 RMS(Cart)= 0.00067479 RMS(Int)= 0.00109126 Iteration 3 RMS(Cart)= 0.00018356 RMS(Int)= 0.00114565 Iteration 4 RMS(Cart)= 0.00004994 RMS(Int)= 0.00116218 Iteration 5 RMS(Cart)= 0.00001359 RMS(Int)= 0.00116679 Iteration 6 RMS(Cart)= 0.00000370 RMS(Int)= 0.00116806 Iteration 7 RMS(Cart)= 0.00000101 RMS(Int)= 0.00116840 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00116850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121577 0.000429 -1.167624 2 6 0 0.122086 -0.000436 4.867459 3 6 0 0.112582 0.000021 6.369838 4 1 0 -0.913195 0.000157 6.728148 5 1 0 0.640629 -0.879464 6.743052 6 1 0 0.640698 0.879646 6.742650 7 8 0 -0.848738 -0.000245 4.146531 8 8 0 1.381744 -0.000082 4.364623 9 1 0 1.312715 -0.000018 3.390328 10 6 0 -0.113639 -0.000021 -2.670015 11 1 0 0.911765 -0.000131 -3.029394 12 1 0 -0.642121 -0.879660 -3.042278 13 1 0 -0.642096 0.879451 -3.042678 14 8 0 0.849993 0.000278 -0.447715 15 8 0 -1.380720 0.000063 -0.663480 16 1 0 -1.310706 0.000011 0.310750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.040000 0.000000 3 C 7.541099 1.502410 0.000000 4 H 7.935356 2.129313 1.086556 0.000000 5 H 7.995872 2.135282 1.091612 1.785588 0.000000 6 H 7.995407 2.135380 1.091621 1.785580 1.759110 7 O 5.363675 1.209230 2.422237 2.582422 3.119802 8 O 5.732864 1.356312 2.373112 3.294389 2.641873 9 H 4.778297 1.897238 3.212134 4.011947 3.530706 10 C 1.502412 7.541159 9.042683 9.432113 9.484101 11 H 2.129315 7.936238 9.433146 9.926737 9.815673 12 H 2.135380 7.995060 9.483214 9.813704 9.869049 13 H 2.135287 7.995527 9.483586 9.814056 10.024953 14 O 1.209222 5.364786 6.857318 7.389306 7.247408 15 O 1.356319 5.731467 7.190099 7.406399 7.727622 16 H 1.897266 4.776660 6.224009 6.429697 6.779063 6 7 8 9 10 6 H 0.000000 7 O 3.119690 0.000000 8 O 2.641606 2.241119 0.000000 9 H 3.530365 2.289918 0.976737 0.000000 10 C 9.483728 6.856068 7.191822 6.225933 0.000000 11 H 9.815311 7.388725 7.408938 6.432230 1.086556 12 H 10.024251 7.245346 7.728639 6.780381 1.091621 13 H 9.869054 7.245778 7.729012 6.780732 1.091612 14 O 7.246961 4.898243 4.841628 3.865836 2.422231 15 O 7.727261 4.839340 5.736988 4.867027 2.373115 16 H 6.778722 3.863499 4.866536 4.045508 3.212154 11 12 13 14 15 11 H 0.000000 12 H 1.785580 0.000000 13 H 1.785588 1.759110 0.000000 14 O 2.582417 3.119687 3.119793 0.000000 15 O 3.294394 2.641613 2.641869 2.241123 0.000000 16 H 4.011974 3.530386 3.530713 2.289954 0.976743 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6506144 0.4083954 0.3826672 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 330.3822190941 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.67D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001508 0.000228 -0.000002 Rot= 1.000000 -0.000036 0.000216 -0.000051 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342802892 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127236 -0.000119052 0.008952596 2 6 -0.002129372 0.000124825 -0.008957341 3 6 0.000144740 -0.000036764 -0.000705257 4 1 -0.000017018 -0.000003769 -0.000094587 5 1 -0.000005095 -0.000017407 -0.000057908 6 1 -0.000005447 0.000012463 -0.000083258 7 8 0.002573816 -0.000043916 0.004899967 8 8 0.000139779 -0.000033053 -0.002087674 9 1 -0.000738750 -0.000002262 0.005668295 10 6 -0.000144872 0.000035127 0.000705324 11 1 0.000017152 0.000003603 0.000094683 12 1 0.000005524 -0.000012537 0.000082629 13 1 0.000005160 0.000017256 0.000058436 14 8 -0.002571346 0.000041763 -0.004892348 15 8 -0.000135305 0.000031523 0.002089127 16 1 0.000733798 0.000002199 -0.005672685 ------------------------------------------------------------------- Cartesian Forces: Max 0.008957341 RMS 0.002524431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005788434 RMS 0.001264042 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00591 0.00743 0.00744 0.01677 0.01736 Eigenvalues --- 0.02762 0.03041 0.03287 0.03581 0.03961 Eigenvalues --- 0.06898 0.07159 0.07412 0.07451 0.07552 Eigenvalues --- 0.07570 0.11634 0.11848 0.14868 0.16000 Eigenvalues --- 0.16003 0.16170 0.16288 0.16727 0.22450 Eigenvalues --- 0.23807 0.26739 0.30466 0.33048 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42078 0.45077 0.53211 0.62247 0.86521 Eigenvalues --- 0.898171000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70582182D-04 EMin= 5.91033461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00924500 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00003156 RMS(Int)= 0.00000363 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000363 Iteration 1 RMS(Cart)= 0.00000246 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41395 -0.00579 0.00000 0.00000 -0.00000 11.41394 R2 2.83915 -0.00094 0.00000 0.00001 0.00001 2.83915 R3 2.28510 -0.00360 0.00000 -0.00670 -0.00669 2.27841 R4 2.56307 -0.00117 0.00000 -0.00337 -0.00337 2.55970 R5 2.83914 -0.00094 0.00000 0.00001 0.00001 2.83915 R6 2.28511 -0.00361 0.00000 -0.00671 -0.00670 2.27841 R7 2.56306 -0.00117 0.00000 -0.00336 -0.00336 2.55970 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06285 R10 2.06287 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R11 7.30096 0.00218 0.00000 0.04642 0.04643 7.34739 R12 1.84577 -0.00342 0.00000 -0.01059 -0.01058 1.83518 R13 7.30537 0.00218 0.00000 0.04660 0.04661 7.35198 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06286 R16 2.06285 -0.00001 0.00000 0.00000 0.00000 2.06285 R17 1.84578 -0.00342 0.00000 -0.01060 -0.01059 1.83519 A1 2.20321 -0.00031 0.00000 -0.00620 -0.00620 2.19701 A2 1.95692 -0.00057 0.00000 -0.00635 -0.00634 1.95058 A3 2.12305 0.00088 0.00000 0.01255 0.01254 2.13559 A4 2.20321 -0.00031 0.00000 -0.00620 -0.00620 2.19702 A5 1.95693 -0.00057 0.00000 -0.00635 -0.00634 1.95059 A6 2.12305 0.00088 0.00000 0.01255 0.01254 2.13558 A7 1.91318 -0.00011 0.00000 -0.00002 -0.00002 1.91316 A8 1.91620 -0.00004 0.00000 0.00005 0.00005 1.91625 A9 1.91633 -0.00008 0.00000 -0.00004 -0.00004 1.91629 A10 1.92200 0.00007 0.00000 -0.00001 -0.00001 1.92199 A11 1.92198 0.00009 0.00000 0.00001 0.00001 1.92198 A12 1.87384 0.00008 0.00000 0.00001 0.00001 1.87385 A13 2.32940 -0.00042 0.00000 0.00078 0.00078 2.33018 A14 1.87987 -0.00122 0.00000 -0.00684 -0.00683 1.87303 A15 1.91318 -0.00011 0.00000 -0.00002 -0.00002 1.91316 A16 1.91633 -0.00008 0.00000 -0.00004 -0.00004 1.91629 A17 1.91621 -0.00004 0.00000 0.00005 0.00005 1.91626 A18 1.92198 0.00009 0.00000 0.00001 0.00001 1.92198 A19 1.92200 0.00007 0.00000 -0.00001 -0.00001 1.92199 A20 1.87384 0.00008 0.00000 0.00001 0.00001 1.87385 A21 2.32848 -0.00043 0.00000 0.00074 0.00074 2.32922 A22 1.87989 -0.00122 0.00000 -0.00685 -0.00684 1.87305 A23 3.09234 0.00077 0.00000 -0.00649 -0.00648 3.08586 A24 3.09348 0.00077 0.00000 -0.00644 -0.00643 3.08704 A25 3.14158 0.00000 0.00000 0.00002 0.00002 3.14160 A26 3.14156 0.00000 0.00000 -0.00001 -0.00001 3.14155 D1 -0.00037 0.00002 0.00000 0.00026 0.00026 -0.00012 D2 2.11312 0.00000 0.00000 0.00023 0.00023 2.11335 D3 -2.11382 0.00002 0.00000 0.00025 0.00025 -2.11357 D4 -3.14118 -0.00001 0.00000 -0.00028 -0.00028 -3.14146 D5 -1.02769 -0.00003 0.00000 -0.00030 -0.00030 -1.02799 D6 1.02856 -0.00000 0.00000 -0.00028 -0.00028 1.02828 D7 -3.14114 -0.00002 0.00000 -0.00028 -0.00028 -3.14142 D8 -0.00041 0.00001 0.00000 0.00029 0.00030 -0.00011 D9 3.14119 0.00002 0.00000 0.00026 0.00027 3.14146 D10 0.00034 -0.00001 0.00000 -0.00023 -0.00023 0.00011 D11 0.00039 -0.00002 0.00000 -0.00027 -0.00027 0.00012 D12 2.11384 -0.00002 0.00000 -0.00026 -0.00026 2.11358 D13 -2.11310 -0.00000 0.00000 -0.00024 -0.00024 -2.11334 D14 3.14116 0.00001 0.00000 0.00029 0.00029 3.14145 D15 -1.02858 0.00001 0.00000 0.00030 0.00030 -1.02828 D16 1.02767 0.00003 0.00000 0.00032 0.00032 1.02799 D17 3.14116 0.00002 0.00000 0.00030 0.00030 3.14146 D18 0.00046 -0.00001 0.00000 -0.00030 -0.00031 0.00016 D19 -3.14117 -0.00002 0.00000 -0.00028 -0.00028 -3.14145 D20 -0.00036 0.00001 0.00000 0.00025 0.00025 -0.00011 D21 -0.00042 0.00001 0.00000 0.00028 0.00028 -0.00014 D22 0.00035 -0.00001 0.00000 -0.00025 -0.00025 0.00010 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.034209 0.001800 NO RMS Displacement 0.009251 0.001200 NO Predicted change in Energy=-1.862563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.126401 0.000152 -1.167427 2 6 0 0.126937 -0.000140 4.867257 3 6 0 0.112350 -0.000005 6.369598 4 1 0 -0.914639 0.000036 6.724420 5 1 0 0.639146 -0.879543 6.744460 6 1 0 0.639169 0.879573 6.744341 7 8 0 -0.843059 -0.000073 4.151171 8 8 0 1.389768 -0.000017 4.377333 9 1 0 1.323932 0.000018 3.408430 10 6 0 -0.113447 -0.000020 -2.669786 11 1 0 0.913156 -0.000063 -3.025723 12 1 0 -0.640666 -0.879612 -3.043934 13 1 0 -0.640656 0.879504 -3.044099 14 8 0 0.844372 0.000117 -0.452399 15 8 0 -1.388703 0.000038 -0.676140 16 1 0 -1.321840 0.000034 0.292694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.039999 0.000000 3 C 7.540806 1.502413 0.000000 4 H 7.931114 2.129304 1.086556 0.000000 5 H 7.997367 2.135322 1.091614 1.785584 0.000000 6 H 7.997222 2.135350 1.091617 1.785582 1.759116 7 O 5.366664 1.205683 2.415415 2.574244 3.113767 8 O 5.748316 1.354536 2.366626 3.289241 2.634442 9 H 4.800202 1.887054 3.199445 4.000873 3.517336 10 C 1.502415 7.540876 9.042205 9.428309 9.485145 11 H 2.129306 7.932041 9.429388 9.919986 9.813513 12 H 2.135352 7.996851 9.484479 9.811706 9.871705 13 H 2.135325 7.997032 9.484632 9.811854 10.027363 14 O 1.205681 5.367816 6.861159 7.389238 7.253323 15 O 1.354536 5.746862 7.203860 7.415728 7.742812 16 H 1.887068 4.798498 6.243851 6.444603 6.800324 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634350 2.244252 0.000000 9 H 3.517217 2.290746 0.971137 0.000000 10 C 9.485036 6.859868 7.205661 6.245861 0.000000 11 H 9.813408 7.388647 7.418383 6.447253 1.086557 12 H 10.027115 7.251489 7.744130 6.801941 1.091617 13 H 9.871753 7.251657 7.744278 6.802076 1.091615 14 O 7.253179 4.903089 4.860429 3.890499 2.415414 15 O 7.742699 4.858051 5.766931 4.903275 2.366622 16 H 6.800213 3.888069 4.902764 4.087533 3.199453 11 12 13 14 15 11 H 0.000000 12 H 1.785582 0.000000 13 H 1.785584 1.759116 0.000000 14 O 2.574243 3.113730 3.113766 0.000000 15 O 3.289239 2.634348 2.634437 2.244256 0.000000 16 H 4.000887 3.517223 3.517337 2.290772 0.971139 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6353128 0.4074084 0.3817304 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 330.5667505102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.70D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001926 -0.000073 -0.000000 Rot= 1.000000 0.000012 -0.000278 0.000017 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342989672 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000062053 -0.000038399 0.001419728 2 6 -0.000062506 0.000040076 -0.001419789 3 6 -0.000000241 -0.000011968 -0.000001016 4 1 -0.000000004 -0.000001184 -0.000000016 5 1 0.000000142 -0.000000759 0.000004028 6 1 0.000000001 -0.000000777 -0.000003869 7 8 0.000005971 -0.000013980 0.000022828 8 8 -0.000000642 -0.000010694 0.000000713 9 1 0.000004170 -0.000000672 0.000021419 10 6 0.000000297 0.000011474 0.000000999 11 1 0.000000005 0.000001135 -0.000000002 12 1 0.000000002 0.000000745 0.000003708 13 1 -0.000000141 0.000000725 -0.000003862 14 8 -0.000005861 0.000013393 -0.000023334 15 8 0.000000781 0.000010300 -0.000000753 16 1 -0.000004026 0.000000585 -0.000020782 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419789 RMS 0.000290304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029716 RMS 0.000149715 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 79 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 5.0454D-01 2.1873D-01 Trust test= 1.00D+00 RLast= 7.29D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00594 0.00743 0.00744 0.01687 0.01743 Eigenvalues --- 0.02766 0.03052 0.03293 0.03582 0.03962 Eigenvalues --- 0.06920 0.07183 0.07412 0.07451 0.07552 Eigenvalues --- 0.07571 0.11641 0.11849 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16726 0.22449 Eigenvalues --- 0.23817 0.26747 0.30468 0.33050 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42066 0.45081 0.53251 0.62241 0.86569 Eigenvalues --- 0.898201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.58227939D-08 EMin= 5.93723898D-03 Quartic linear search produced a step of 0.00583. Iteration 1 RMS(Cart)= 0.00021735 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.41394 -0.00103 -0.00000 0.00000 0.00000 11.41395 R2 2.83915 -0.00000 0.00000 0.00001 0.00001 2.83917 R3 2.27841 -0.00013 -0.00004 0.00000 -0.00003 2.27837 R4 2.55970 -0.00006 -0.00002 0.00000 -0.00002 2.55968 R5 2.83915 -0.00000 0.00000 0.00002 0.00002 2.83916 R6 2.27841 -0.00013 -0.00004 0.00000 -0.00003 2.27838 R7 2.55970 -0.00006 -0.00002 0.00000 -0.00002 2.55968 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R11 7.34739 -0.00017 0.00027 0.00012 0.00039 7.34777 R12 1.83518 -0.00019 -0.00006 0.00001 -0.00005 1.83514 R13 7.35198 -0.00017 0.00027 0.00013 0.00040 7.35238 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06285 R16 2.06285 0.00000 0.00000 0.00001 0.00001 2.06286 R17 1.83519 -0.00019 -0.00006 0.00001 -0.00005 1.83514 A1 2.19701 -0.00012 -0.00004 -0.00001 -0.00005 2.19697 A2 1.95058 -0.00012 -0.00004 -0.00001 -0.00004 1.95054 A3 2.13559 0.00023 0.00007 0.00002 0.00009 2.13568 A4 2.19702 -0.00012 -0.00004 -0.00001 -0.00005 2.19697 A5 1.95059 -0.00012 -0.00004 -0.00001 -0.00004 1.95054 A6 2.13558 0.00023 0.00007 0.00002 0.00009 2.13568 A7 1.91316 -0.00000 -0.00000 0.00000 0.00000 1.91316 A8 1.91625 0.00001 0.00000 0.00005 0.00005 1.91630 A9 1.91629 -0.00001 -0.00000 -0.00003 -0.00003 1.91626 A10 1.92199 -0.00000 -0.00000 -0.00001 -0.00001 1.92198 A11 1.92198 0.00000 0.00000 0.00000 0.00000 1.92199 A12 1.87385 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A13 2.33018 0.00001 0.00000 0.00015 0.00016 2.33034 A14 1.87303 -0.00012 -0.00004 0.00002 -0.00002 1.87301 A15 1.91316 -0.00000 -0.00000 0.00000 0.00000 1.91316 A16 1.91629 -0.00001 -0.00000 -0.00003 -0.00003 1.91626 A17 1.91626 0.00001 0.00000 0.00004 0.00004 1.91630 A18 1.92198 0.00000 0.00000 0.00000 0.00000 1.92199 A19 1.92199 -0.00000 -0.00000 -0.00001 -0.00001 1.92198 A20 1.87385 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A21 2.32922 0.00001 0.00000 0.00015 0.00016 2.32937 A22 1.87305 -0.00012 -0.00004 0.00002 -0.00002 1.87303 A23 3.08586 -0.00012 -0.00004 -0.00020 -0.00023 3.08563 A24 3.08704 -0.00012 -0.00004 -0.00019 -0.00022 3.08682 A25 3.14160 0.00000 0.00000 0.00000 0.00000 3.14161 A26 3.14155 0.00000 -0.00000 0.00002 0.00002 3.14157 D1 -0.00012 0.00001 0.00000 0.00025 0.00025 0.00013 D2 2.11335 0.00000 0.00000 0.00023 0.00023 2.11358 D3 -2.11357 0.00000 0.00000 0.00023 0.00023 -2.11334 D4 -3.14146 -0.00000 -0.00000 -0.00027 -0.00028 3.14145 D5 -1.02799 -0.00001 -0.00000 -0.00029 -0.00029 -1.02828 D6 1.02828 -0.00001 -0.00000 -0.00029 -0.00029 1.02799 D7 -3.14142 -0.00001 -0.00000 -0.00029 -0.00029 3.14147 D8 -0.00011 0.00000 0.00000 0.00028 0.00028 0.00017 D9 3.14146 0.00001 0.00000 0.00027 0.00028 -3.14145 D10 0.00011 -0.00000 -0.00000 -0.00023 -0.00023 -0.00012 D11 0.00012 -0.00001 -0.00000 -0.00026 -0.00026 -0.00013 D12 2.11358 -0.00000 -0.00000 -0.00024 -0.00024 2.11333 D13 -2.11334 -0.00000 -0.00000 -0.00024 -0.00024 -2.11359 D14 3.14145 0.00000 0.00000 0.00029 0.00029 -3.14145 D15 -1.02828 0.00001 0.00000 0.00030 0.00030 -1.02798 D16 1.02799 0.00001 0.00000 0.00030 0.00030 1.02829 D17 3.14146 0.00001 0.00000 0.00030 0.00030 -3.14143 D18 0.00016 -0.00000 -0.00000 -0.00030 -0.00030 -0.00014 D19 -3.14145 -0.00001 -0.00000 -0.00029 -0.00029 3.14145 D20 -0.00011 0.00000 0.00000 0.00023 0.00024 0.00012 D21 -0.00014 0.00000 0.00000 0.00025 0.00025 0.00011 D22 0.00010 -0.00000 -0.00000 -0.00026 -0.00026 -0.00016 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000561 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-2.301301D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.04 -DE/DX = -0.001 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2057 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3545 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2057 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3545 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.8881 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9711 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.8905 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9711 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8797 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.76 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3604 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8798 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7604 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3599 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6161 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7932 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7953 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.122 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1216 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3635 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.5095 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.3169 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6161 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7953 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7933 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1215 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1219 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3635 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.4542 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.318 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.8067 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.8746 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0005 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9976 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0068 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0859 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0986 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0079 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.8995 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.916 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0098 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0063 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0078 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0063 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0072 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.099 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0855 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0081 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9162 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.8992 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0078 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.009 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0082 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0065 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0078 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00915983 RMS(Int)= 0.00366484 Iteration 2 RMS(Cart)= 0.00002643 RMS(Int)= 0.00366483 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366483 Iteration 1 RMS(Cart)= 0.00248421 RMS(Int)= 0.00099614 Iteration 2 RMS(Cart)= 0.00067494 RMS(Int)= 0.00109031 Iteration 3 RMS(Cart)= 0.00018349 RMS(Int)= 0.00114460 Iteration 4 RMS(Cart)= 0.00004990 RMS(Int)= 0.00116109 Iteration 5 RMS(Cart)= 0.00001357 RMS(Int)= 0.00116569 Iteration 6 RMS(Cart)= 0.00000369 RMS(Int)= 0.00116695 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00116730 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00116739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123402 -0.000135 -1.182566 2 6 0 0.123935 0.000156 4.882393 3 6 0 0.113727 -0.000019 6.384779 4 1 0 -0.912223 -0.000061 6.742594 5 1 0 0.641630 -0.879608 6.757970 6 1 0 0.641621 0.879505 6.758129 7 8 0 -0.846471 0.000108 4.160980 8 8 0 1.383922 0.000031 4.380219 9 1 0 1.315229 0.000021 3.405933 10 6 0 -0.114825 -0.000005 -2.684964 11 1 0 0.910737 0.000036 -3.043892 12 1 0 -0.643115 -0.879545 -3.057716 13 1 0 -0.643140 0.879568 -3.057609 14 8 0 0.847780 -0.000059 -0.462213 15 8 0 -1.382854 -0.000015 -0.679030 16 1 0 -1.313134 0.000021 0.295189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.070000 0.000000 3 C 7.571059 1.502421 0.000000 4 H 7.964320 2.129313 1.086557 0.000000 5 H 8.025637 2.135365 1.091618 1.785580 0.000000 6 H 8.025812 2.135331 1.091615 1.785583 1.759113 7 O 5.392245 1.209183 2.422243 2.582452 3.119728 8 O 5.763384 1.356373 2.373111 3.294404 2.641678 9 H 4.808740 1.897134 3.212029 4.011839 3.530388 10 C 1.502423 7.571123 9.072622 9.461221 9.513934 11 H 2.129314 7.965240 9.462297 9.954823 9.844933 12 H 2.135334 8.025433 9.513521 9.843373 9.899407 13 H 2.135367 8.025298 9.513423 9.843279 10.054399 14 O 1.209174 5.393400 6.886228 7.416661 7.276479 15 O 1.356380 5.761930 7.220606 7.436532 7.757654 16 H 1.897161 4.807037 6.254522 6.459858 6.808993 6 7 8 9 10 6 H 0.000000 7 O 3.119766 0.000000 8 O 2.641769 2.241142 0.000000 9 H 3.530504 2.289769 0.976705 0.000000 10 C 9.514082 6.884930 7.222399 6.256523 0.000000 11 H 9.845075 7.416061 7.439175 6.462496 1.086557 12 H 10.054631 7.274937 7.759214 6.810837 1.091615 13 H 9.899461 7.274807 7.759114 6.810740 1.091618 14 O 7.276639 4.923860 4.872022 3.896288 2.422237 15 O 7.757795 4.869641 5.766372 4.895567 2.373114 16 H 6.809123 3.893856 4.895057 4.072471 3.212049 11 12 13 14 15 11 H 0.000000 12 H 1.785583 0.000000 13 H 1.785580 1.759113 0.000000 14 O 2.582447 3.119759 3.119722 0.000000 15 O 3.294409 2.641767 2.641682 2.241146 0.000000 16 H 4.011865 3.530515 3.530404 2.289805 0.976711 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6502185 0.4047517 0.3794645 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.9414152740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.72D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001516 -0.000086 -0.000002 Rot= 1.000000 0.000012 0.000217 0.000018 Ang= 0.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342726301 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002128253 0.000041233 0.008906757 2 6 -0.002130467 -0.000042676 -0.008911928 3 6 0.000144706 0.000012682 -0.000705829 4 1 -0.000016896 0.000001314 -0.000094531 5 1 -0.000005229 -0.000014144 -0.000074889 6 1 -0.000005169 0.000015791 -0.000066147 7 8 0.002575224 0.000014942 0.004904911 8 8 0.000143244 0.000011323 -0.002088946 9 1 -0.000741651 0.000000735 0.005668262 10 6 -0.000144755 -0.000012165 0.000705823 11 1 0.000017047 -0.000001262 0.000094574 12 1 0.000005249 -0.000015708 0.000066265 13 1 0.000005314 0.000014125 0.000074679 14 8 -0.002572760 -0.000014523 -0.004896948 15 8 -0.000138486 -0.000010782 0.002090505 16 1 0.000736377 -0.000000885 -0.005672556 ------------------------------------------------------------------- Cartesian Forces: Max 0.008911928 RMS 0.002518124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005752578 RMS 0.001260999 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00588 0.00743 0.00744 0.01677 0.01734 Eigenvalues --- 0.02764 0.03041 0.03283 0.03581 0.03960 Eigenvalues --- 0.06908 0.07168 0.07412 0.07451 0.07552 Eigenvalues --- 0.07570 0.11638 0.11848 0.14868 0.16000 Eigenvalues --- 0.16002 0.16170 0.16288 0.16727 0.22450 Eigenvalues --- 0.23810 0.26741 0.30467 0.33049 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42080 0.45076 0.53222 0.62252 0.86522 Eigenvalues --- 0.898221000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70628822D-04 EMin= 5.88473385D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00925869 RMS(Int)= 0.00002359 Iteration 2 RMS(Cart)= 0.00003181 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.47064 -0.00575 0.00000 0.00000 -0.00000 11.47064 R2 2.83917 -0.00094 0.00000 0.00000 0.00000 2.83917 R3 2.28501 -0.00360 0.00000 -0.00670 -0.00669 2.27831 R4 2.56319 -0.00116 0.00000 -0.00337 -0.00336 2.55982 R5 2.83916 -0.00094 0.00000 0.00000 0.00000 2.83917 R6 2.28503 -0.00361 0.00000 -0.00671 -0.00671 2.27832 R7 2.56317 -0.00116 0.00000 -0.00335 -0.00335 2.55982 R8 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R9 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R10 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06287 R11 7.35832 0.00219 0.00000 0.04644 0.04645 7.40477 R12 1.84570 -0.00341 0.00000 -0.01059 -0.01058 1.83512 R13 7.36292 0.00218 0.00000 0.04662 0.04663 7.40954 R14 2.05329 -0.00002 0.00000 0.00000 0.00000 2.05329 R15 2.06285 -0.00001 0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00002 0.00000 -0.00001 -0.00001 2.06285 R17 1.84572 -0.00341 0.00000 -0.01060 -0.01059 1.83513 A1 2.20327 -0.00031 0.00000 -0.00621 -0.00620 2.19707 A2 1.95684 -0.00056 0.00000 -0.00634 -0.00634 1.95051 A3 2.12307 0.00087 0.00000 0.01255 0.01254 2.13561 A4 2.20327 -0.00031 0.00000 -0.00621 -0.00620 2.19707 A5 1.95685 -0.00056 0.00000 -0.00634 -0.00634 1.95051 A6 2.12306 0.00087 0.00000 0.01255 0.01254 2.13560 A7 1.91316 -0.00011 0.00000 -0.00002 -0.00002 1.91315 A8 1.91630 -0.00007 0.00000 -0.00008 -0.00008 1.91622 A9 1.91626 -0.00006 0.00000 0.00010 0.00010 1.91635 A10 1.92198 0.00008 0.00000 0.00002 0.00002 1.92200 A11 1.92199 0.00008 0.00000 -0.00002 -0.00002 1.92197 A12 1.87384 0.00008 0.00000 0.00001 0.00001 1.87385 A13 2.33020 -0.00043 0.00000 0.00077 0.00077 2.33097 A14 1.87967 -0.00122 0.00000 -0.00684 -0.00684 1.87283 A15 1.91316 -0.00011 0.00000 -0.00002 -0.00002 1.91315 A16 1.91626 -0.00006 0.00000 0.00009 0.00009 1.91635 A17 1.91630 -0.00007 0.00000 -0.00008 -0.00008 1.91622 A18 1.92199 0.00008 0.00000 -0.00002 -0.00002 1.92197 A19 1.92198 0.00008 0.00000 0.00002 0.00001 1.92199 A20 1.87384 0.00008 0.00000 0.00001 0.00001 1.87385 A21 2.32924 -0.00043 0.00000 0.00072 0.00072 2.32997 A22 1.87969 -0.00122 0.00000 -0.00685 -0.00684 1.87285 A23 3.09172 0.00078 0.00000 -0.00648 -0.00647 3.08525 A24 3.09290 0.00078 0.00000 -0.00643 -0.00642 3.08648 A25 3.14161 -0.00000 0.00000 -0.00002 -0.00002 3.14158 A26 3.14157 -0.00000 0.00000 -0.00003 -0.00004 3.14153 D1 0.00013 -0.00001 0.00000 -0.00052 -0.00052 -0.00039 D2 2.11358 -0.00002 0.00000 -0.00050 -0.00049 2.11309 D3 -2.11334 0.00001 0.00000 -0.00048 -0.00048 -2.11381 D4 3.14145 0.00000 0.00000 0.00057 0.00056 -3.14117 D5 -1.02828 -0.00001 0.00000 0.00059 0.00059 -1.02769 D6 1.02799 0.00002 0.00000 0.00061 0.00061 1.02859 D7 3.14147 0.00001 0.00000 0.00060 0.00060 -3.14112 D8 0.00017 -0.00000 0.00000 -0.00059 -0.00059 -0.00042 D9 -3.14145 -0.00001 0.00000 -0.00055 -0.00056 3.14117 D10 -0.00012 0.00000 0.00000 0.00047 0.00048 0.00036 D11 -0.00013 0.00001 0.00000 0.00054 0.00054 0.00041 D12 2.11333 -0.00001 0.00000 0.00050 0.00050 2.11383 D13 -2.11359 0.00002 0.00000 0.00052 0.00052 -2.11307 D14 -3.14145 -0.00000 0.00000 -0.00059 -0.00059 3.14115 D15 -1.02798 -0.00002 0.00000 -0.00064 -0.00063 -1.02861 D16 1.02829 0.00001 0.00000 -0.00062 -0.00061 1.02767 D17 -3.14143 -0.00001 0.00000 -0.00062 -0.00062 3.14114 D18 -0.00014 0.00000 0.00000 0.00061 0.00062 0.00048 D19 3.14145 0.00001 0.00000 0.00058 0.00058 -3.14116 D20 0.00012 -0.00000 0.00000 -0.00050 -0.00050 -0.00038 D21 0.00012 -0.00000 0.00000 -0.00053 -0.00053 -0.00042 D22 -0.00016 0.00000 0.00000 0.00053 0.00053 0.00037 Item Value Threshold Converged? Maximum Force 0.003258 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.034235 0.001800 NO RMS Displacement 0.009265 0.001200 NO Predicted change in Energy=-1.862812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128232 0.000452 -1.182367 2 6 0 0.128792 -0.000453 4.882189 3 6 0 0.113482 0.000017 6.384533 4 1 0 -0.913683 0.000150 6.738845 5 1 0 0.640069 -0.879467 6.759803 6 1 0 0.640131 0.879651 6.759396 7 8 0 -0.840779 -0.000259 4.165610 8 8 0 1.391954 -0.000078 4.392944 9 1 0 1.326463 -0.000008 3.424049 10 6 0 -0.114620 -0.000032 -2.684730 11 1 0 0.912145 -0.000152 -3.040203 12 1 0 -0.641677 -0.879678 -3.058988 13 1 0 -0.641644 0.879440 -3.059417 14 8 0 0.842148 0.000298 -0.466887 15 8 0 -1.390845 0.000083 -0.691703 16 1 0 -1.324284 0.000038 0.277120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.069999 0.000000 3 C 7.570759 1.502422 0.000000 4 H 7.960059 2.129303 1.086557 0.000000 5 H 8.027615 2.135300 1.091611 1.785585 0.000000 6 H 8.027139 2.135406 1.091621 1.785576 1.759118 7 O 5.395236 1.205634 2.415416 2.574268 3.113801 8 O 5.778845 1.354600 2.366626 3.289258 2.634517 9 H 4.830653 1.886952 3.199342 4.000766 3.517363 10 C 1.502425 7.570832 9.072131 9.457393 9.515365 11 H 2.129305 7.961025 9.458515 9.948037 9.843137 12 H 2.135406 8.026764 9.514421 9.841017 9.902097 13 H 2.135305 8.027258 9.514819 9.841397 10.057516 14 O 1.205632 5.396433 6.890058 7.416571 7.282848 15 O 1.354600 5.777332 7.234370 7.445854 7.773234 16 H 1.886967 4.828880 6.274365 6.474757 6.830622 6 7 8 9 10 6 H 0.000000 7 O 3.113689 0.000000 8 O 2.634247 2.244277 0.000000 9 H 3.517014 2.290601 0.971106 0.000000 10 C 9.514988 6.888720 7.236244 6.276456 0.000000 11 H 9.842773 7.415961 7.448616 6.477516 1.086557 12 H 10.056785 7.280647 7.774357 6.832069 1.091621 13 H 9.902122 7.281108 7.774751 6.832437 1.091611 14 O 7.282392 4.928719 4.890832 3.920962 2.415415 15 O 7.772861 4.888360 5.796344 4.931853 2.366623 16 H 6.830266 3.918434 4.931324 4.114562 3.199351 11 12 13 14 15 11 H 0.000000 12 H 1.785576 0.000000 13 H 1.785584 1.759118 0.000000 14 O 2.574268 3.113692 3.113798 0.000000 15 O 3.289257 2.634249 2.634509 2.244281 0.000000 16 H 4.000781 3.517026 3.517361 2.290628 0.971107 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6349102 0.4037761 0.3785379 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 330.1279484727 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.75D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001923 0.000170 -0.000000 Rot= 1.000000 -0.000025 -0.000278 -0.000036 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342912974 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060213 -0.000123580 0.001371053 2 6 -0.000060685 0.000129141 -0.001370973 3 6 -0.000000230 -0.000038480 -0.000000504 4 1 -0.000000010 -0.000003942 0.000000015 5 1 0.000000225 -0.000002603 0.000013428 6 1 -0.000000105 -0.000002650 -0.000013410 7 8 0.000005581 -0.000044943 0.000021953 8 8 -0.000000757 -0.000034692 0.000001024 9 1 0.000004514 -0.000001712 0.000020678 10 6 0.000000240 0.000036839 0.000000529 11 1 0.000000005 0.000003777 -0.000000003 12 1 0.000000110 0.000002533 0.000012834 13 1 -0.000000235 0.000002495 -0.000012853 14 8 -0.000005402 0.000042981 -0.000022550 15 8 0.000000842 0.000033195 -0.000001083 16 1 -0.000004306 0.000001640 -0.000020141 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371053 RMS 0.000281747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994468 RMS 0.000144925 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.87D-04 DEPred=-1.86D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 5.0454D-01 2.1890D-01 Trust test= 1.00D+00 RLast= 7.30D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00591 0.00743 0.00744 0.01687 0.01742 Eigenvalues --- 0.02767 0.03053 0.03289 0.03582 0.03962 Eigenvalues --- 0.06930 0.07192 0.07413 0.07451 0.07552 Eigenvalues --- 0.07572 0.11643 0.11849 0.14868 0.16000 Eigenvalues --- 0.16003 0.16170 0.16288 0.16726 0.22449 Eigenvalues --- 0.23820 0.26750 0.30469 0.33050 0.34603 Eigenvalues --- 0.34632 0.34650 0.34695 0.35178 0.35250 Eigenvalues --- 0.42067 0.45081 0.53261 0.62246 0.86569 Eigenvalues --- 0.898251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.14389126D-07 EMin= 5.91155967D-03 Quartic linear search produced a step of 0.00511. Iteration 1 RMS(Cart)= 0.00048081 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.47064 -0.00099 -0.00000 0.00000 0.00000 11.47064 R2 2.83917 -0.00000 0.00000 0.00002 0.00002 2.83919 R3 2.27831 -0.00012 -0.00003 -0.00000 -0.00004 2.27828 R4 2.55982 -0.00006 -0.00002 -0.00000 -0.00002 2.55980 R5 2.83917 -0.00000 0.00000 0.00002 0.00002 2.83918 R6 2.27832 -0.00012 -0.00003 -0.00000 -0.00004 2.27828 R7 2.55982 -0.00006 -0.00002 -0.00000 -0.00002 2.55980 R8 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R9 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06287 R10 2.06287 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R11 7.40477 -0.00017 0.00024 0.00018 0.00042 7.40518 R12 1.83512 -0.00019 -0.00005 0.00000 -0.00005 1.83507 R13 7.40954 -0.00017 0.00024 0.00019 0.00043 7.40997 R14 2.05329 0.00000 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00001 0.00000 -0.00002 -0.00002 2.06285 R16 2.06285 0.00001 -0.00000 0.00002 0.00002 2.06287 R17 1.83513 -0.00019 -0.00005 0.00000 -0.00005 1.83507 A1 2.19707 -0.00011 -0.00003 -0.00002 -0.00005 2.19702 A2 1.95051 -0.00011 -0.00003 -0.00001 -0.00005 1.95046 A3 2.13561 0.00023 0.00006 0.00004 0.00010 2.13571 A4 2.19707 -0.00011 -0.00003 -0.00002 -0.00005 2.19702 A5 1.95051 -0.00011 -0.00003 -0.00002 -0.00005 1.95046 A6 2.13560 0.00023 0.00006 0.00004 0.00010 2.13570 A7 1.91315 0.00000 -0.00000 0.00000 0.00000 1.91315 A8 1.91622 0.00002 -0.00000 0.00014 0.00014 1.91636 A9 1.91635 -0.00002 0.00000 -0.00013 -0.00013 1.91622 A10 1.92200 -0.00001 0.00000 -0.00003 -0.00003 1.92197 A11 1.92197 0.00001 -0.00000 0.00002 0.00002 1.92199 A12 1.87385 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A13 2.33097 0.00001 0.00000 0.00016 0.00016 2.33113 A14 1.87283 -0.00012 -0.00003 0.00001 -0.00002 1.87281 A15 1.91315 0.00000 -0.00000 0.00000 0.00000 1.91315 A16 1.91635 -0.00002 0.00000 -0.00013 -0.00013 1.91622 A17 1.91622 0.00002 -0.00000 0.00014 0.00014 1.91636 A18 1.92197 0.00001 -0.00000 0.00002 0.00002 1.92199 A19 1.92199 -0.00001 0.00000 -0.00003 -0.00003 1.92197 A20 1.87385 -0.00000 0.00000 -0.00001 -0.00001 1.87384 A21 2.32997 0.00001 0.00000 0.00016 0.00016 2.33013 A22 1.87285 -0.00012 -0.00003 0.00001 -0.00003 1.87282 A23 3.08525 -0.00011 -0.00003 -0.00021 -0.00024 3.08501 A24 3.08648 -0.00011 -0.00003 -0.00020 -0.00023 3.08625 A25 3.14158 0.00000 -0.00000 0.00005 0.00005 3.14163 A26 3.14153 0.00000 -0.00000 0.00005 0.00005 3.14158 D1 -0.00039 0.00002 -0.00000 0.00081 0.00081 0.00042 D2 2.11309 0.00001 -0.00000 0.00076 0.00076 2.11384 D3 -2.11381 0.00001 -0.00000 0.00076 0.00075 -2.11306 D4 -3.14117 -0.00001 0.00000 -0.00089 -0.00088 3.14113 D5 -1.02769 -0.00002 0.00000 -0.00094 -0.00093 -1.02863 D6 1.02859 -0.00002 0.00000 -0.00094 -0.00094 1.02766 D7 -3.14112 -0.00002 0.00000 -0.00094 -0.00094 3.14113 D8 -0.00042 0.00001 -0.00000 0.00092 0.00092 0.00050 D9 3.14117 0.00002 -0.00000 0.00088 0.00088 -3.14113 D10 0.00036 -0.00001 0.00000 -0.00075 -0.00074 -0.00038 D11 0.00041 -0.00002 0.00000 -0.00085 -0.00084 -0.00044 D12 2.11383 -0.00001 0.00000 -0.00079 -0.00079 2.11304 D13 -2.11307 -0.00001 0.00000 -0.00079 -0.00079 -2.11386 D14 3.14115 0.00001 -0.00000 0.00093 0.00092 -3.14111 D15 -1.02861 0.00002 -0.00000 0.00098 0.00098 -1.02763 D16 1.02767 0.00002 -0.00000 0.00098 0.00097 1.02865 D17 3.14114 0.00002 -0.00000 0.00098 0.00098 -3.14107 D18 0.00048 -0.00001 0.00000 -0.00096 -0.00096 -0.00048 D19 -3.14116 -0.00002 0.00000 -0.00092 -0.00091 3.14112 D20 -0.00038 0.00001 -0.00000 0.00078 0.00078 0.00040 D21 -0.00042 0.00001 -0.00000 0.00084 0.00083 0.00042 D22 0.00037 -0.00001 0.00000 -0.00081 -0.00081 -0.00044 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001814 0.001800 NO RMS Displacement 0.000481 0.001200 YES Predicted change in Energy=-1.609911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128355 -0.000467 -1.182362 2 6 0 0.128916 0.000507 4.882183 3 6 0 0.113455 -0.000045 6.384535 4 1 0 -0.913744 -0.000192 6.738747 5 1 0 0.640064 -0.879698 6.759410 6 1 0 0.640009 0.879416 6.759908 7 8 0 -0.840605 0.000328 4.165571 8 8 0 1.392141 0.000103 4.393129 9 1 0 1.326774 0.000052 3.424254 10 6 0 -0.114596 0.000005 -2.684732 11 1 0 0.912202 0.000131 -3.040107 12 1 0 -0.641576 -0.879474 -3.059466 13 1 0 -0.641626 0.879640 -3.059056 14 8 0 0.841976 -0.000268 -0.466851 15 8 0 -1.391029 -0.000062 -0.691885 16 1 0 -1.324586 0.000025 0.276918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.070000 0.000000 3 C 7.570759 1.502431 0.000000 4 H 7.959950 2.129312 1.086557 0.000000 5 H 8.027158 2.135419 1.091622 1.785575 0.000000 6 H 8.027716 2.135310 1.091611 1.785583 1.759115 7 O 5.395154 1.205613 2.415374 2.574216 3.113652 8 O 5.779101 1.354590 2.366587 3.289230 2.634191 9 H 4.830974 1.886908 3.199282 4.000724 3.516931 10 C 1.502433 7.570833 9.072134 9.457304 9.515000 11 H 2.129314 7.960918 9.458429 9.947868 9.842698 12 H 2.135315 8.027317 9.514863 9.841351 9.902168 13 H 2.135420 8.026823 9.514484 9.840991 10.056853 14 O 1.205611 5.396352 6.890009 7.416414 7.282377 15 O 1.354590 5.777584 7.234583 7.445945 7.773089 16 H 1.886920 4.829196 6.274627 6.474876 6.830554 6 7 8 9 10 6 H 0.000000 7 O 3.113775 0.000000 8 O 2.634490 2.244313 0.000000 9 H 3.517316 2.290651 0.971077 0.000000 10 C 9.515462 6.888668 7.236462 6.276724 0.000000 11 H 9.843146 7.415803 7.448714 6.477641 1.086557 12 H 10.057647 7.281128 7.775013 6.832759 1.091612 13 H 9.902254 7.280661 7.774629 6.832392 1.091622 14 O 7.282902 4.928530 4.891020 3.921189 2.415374 15 O 7.773533 4.888542 5.796844 4.932449 2.366584 16 H 6.830967 3.918655 4.931916 4.115268 3.199289 11 12 13 14 15 11 H 0.000000 12 H 1.785583 0.000000 13 H 1.785575 1.759115 0.000000 14 O 2.574215 3.113773 3.113655 0.000000 15 O 3.289228 2.634480 2.634194 2.244316 0.000000 16 H 4.000735 3.517312 3.516942 2.290673 0.971079 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6346934 0.4037659 0.3785280 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 330.1278008497 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.75D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.000050 -0.000265 -0.000000 Rot= 1.000000 0.000040 -0.000007 0.000057 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) = -458.342912974 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050597 0.000133108 0.001318828 2 6 -0.000050939 -0.000138942 -0.001319005 3 6 0.000000165 0.000041407 0.000001632 4 1 -0.000000157 0.000004224 0.000000054 5 1 -0.000000284 0.000002785 -0.000014484 6 1 0.000000086 0.000002782 0.000013986 7 8 -0.000004798 0.000048394 -0.000008577 8 8 -0.000003702 0.000037307 0.000007573 9 1 0.000007562 0.000001922 -0.000008630 10 6 -0.000000060 -0.000039669 -0.000001664 11 1 0.000000176 -0.000004051 -0.000000134 12 1 -0.000000078 -0.000002649 -0.000013386 13 1 0.000000304 -0.000002688 0.000013901 14 8 0.000005076 -0.000046343 0.000007865 15 8 0.000003835 -0.000035649 -0.000007073 16 1 -0.000007783 -0.000001938 0.000009115 ------------------------------------------------------------------- Cartesian Forces: Max 0.001319005 RMS 0.000271307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000965076 RMS 0.000140711 Search for a local minimum. Step number 3 out of a maximum of 75 on scan point 80 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.19D-10 DEPred=-1.61D-07 R=-2.60D-03 Trust test=-2.60D-03 RLast= 4.17D-03 DXMaxT set to 1.50D-01 ITU= -1 1 0 Eigenvalues --- 0.00591 0.00744 0.00744 0.01717 0.02746 Eigenvalues --- 0.02756 0.03106 0.03581 0.03786 0.03961 Eigenvalues --- 0.06925 0.07193 0.07447 0.07451 0.07552 Eigenvalues --- 0.07572 0.11658 0.11850 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22451 Eigenvalues --- 0.23820 0.26750 0.30471 0.33050 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42098 0.45081 0.53280 0.62246 0.86624 Eigenvalues --- 0.898241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.71339363D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.51200 0.48800 Iteration 1 RMS(Cart)= 0.00023815 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.47064 -0.00097 -0.00000 0.00000 0.00000 11.47064 R2 2.83919 0.00000 -0.00001 0.00001 -0.00000 2.83919 R3 2.27828 -0.00010 0.00002 -0.00002 0.00000 2.27828 R4 2.55980 -0.00006 0.00001 -0.00001 0.00000 2.55981 R5 2.83918 0.00000 -0.00001 0.00001 -0.00000 2.83918 R6 2.27828 -0.00010 0.00002 -0.00002 0.00000 2.27828 R7 2.55980 -0.00006 0.00001 -0.00001 0.00000 2.55981 R8 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R9 2.06287 -0.00001 -0.00001 0.00000 -0.00001 2.06286 R10 2.06285 0.00001 0.00001 0.00000 0.00001 2.06286 R11 7.40518 -0.00018 -0.00020 0.00024 0.00004 7.40522 R12 1.83507 -0.00017 0.00003 -0.00002 0.00001 1.83508 R13 7.40997 -0.00018 -0.00021 0.00025 0.00004 7.41002 R14 2.05329 0.00000 0.00000 -0.00000 0.00000 2.05329 R15 2.06285 0.00001 0.00001 0.00000 0.00001 2.06286 R16 2.06287 -0.00001 -0.00001 0.00000 -0.00001 2.06286 R17 1.83507 -0.00017 0.00003 -0.00002 0.00001 1.83508 A1 2.19702 -0.00011 0.00003 -0.00002 0.00000 2.19702 A2 1.95046 -0.00011 0.00002 -0.00002 0.00000 1.95046 A3 2.13571 0.00022 -0.00005 0.00005 -0.00000 2.13570 A4 2.19702 -0.00011 0.00003 -0.00002 0.00000 2.19702 A5 1.95046 -0.00011 0.00002 -0.00002 0.00000 1.95047 A6 2.13570 0.00022 -0.00005 0.00005 -0.00000 2.13570 A7 1.91315 0.00000 -0.00000 0.00000 0.00000 1.91315 A8 1.91636 -0.00002 -0.00007 0.00000 -0.00007 1.91629 A9 1.91622 0.00002 0.00007 0.00001 0.00007 1.91629 A10 1.92197 0.00001 0.00001 -0.00000 0.00001 1.92198 A11 1.92199 -0.00001 -0.00001 -0.00000 -0.00001 1.92198 A12 1.87384 0.00000 0.00000 -0.00000 -0.00000 1.87384 A13 2.33113 0.00001 -0.00008 0.00017 0.00009 2.33122 A14 1.87281 -0.00011 0.00001 -0.00001 0.00001 1.87281 A15 1.91315 0.00000 -0.00000 0.00000 0.00000 1.91315 A16 1.91622 0.00002 0.00006 0.00001 0.00007 1.91629 A17 1.91636 -0.00002 -0.00007 0.00000 -0.00006 1.91629 A18 1.92199 -0.00001 -0.00001 -0.00000 -0.00001 1.92198 A19 1.92197 0.00001 0.00001 -0.00000 0.00001 1.92198 A20 1.87384 0.00000 0.00000 -0.00000 -0.00000 1.87384 A21 2.33013 0.00001 -0.00008 0.00017 0.00009 2.33022 A22 1.87282 -0.00011 0.00001 -0.00001 0.00001 1.87283 A23 3.08501 -0.00012 0.00012 -0.00021 -0.00009 3.08491 A24 3.08625 -0.00012 0.00011 -0.00021 -0.00009 3.08615 A25 3.14163 -0.00000 -0.00002 -0.00001 -0.00003 3.14159 A26 3.14158 -0.00000 -0.00002 0.00001 -0.00001 3.14157 D1 0.00042 -0.00002 -0.00039 -0.00002 -0.00041 0.00001 D2 2.11384 -0.00001 -0.00037 -0.00002 -0.00038 2.11346 D3 -2.11306 -0.00001 -0.00037 -0.00002 -0.00039 -2.11344 D4 3.14113 0.00001 0.00043 0.00002 0.00045 3.14159 D5 -1.02863 0.00002 0.00046 0.00002 0.00048 -1.02815 D6 1.02766 0.00002 0.00046 0.00002 0.00048 1.02813 D7 3.14113 0.00002 0.00046 0.00002 0.00048 -3.14158 D8 0.00050 -0.00001 -0.00045 -0.00002 -0.00047 0.00003 D9 -3.14113 -0.00002 -0.00043 -0.00002 -0.00045 -3.14158 D10 -0.00038 0.00001 0.00036 0.00002 0.00038 -0.00000 D11 -0.00044 0.00002 0.00041 0.00002 0.00043 -0.00001 D12 2.11304 0.00001 0.00038 0.00002 0.00040 2.11345 D13 -2.11386 0.00001 0.00039 0.00002 0.00040 -2.11346 D14 -3.14111 -0.00001 -0.00045 -0.00002 -0.00047 -3.14158 D15 -1.02763 -0.00002 -0.00048 -0.00002 -0.00050 -1.02813 D16 1.02865 -0.00002 -0.00048 -0.00002 -0.00050 1.02815 D17 -3.14107 -0.00002 -0.00048 -0.00002 -0.00050 -3.14157 D18 -0.00048 0.00001 0.00047 0.00002 0.00049 0.00001 D19 3.14112 0.00002 0.00045 0.00002 0.00047 3.14158 D20 0.00040 -0.00001 -0.00038 -0.00002 -0.00040 0.00000 D21 0.00042 -0.00001 -0.00041 -0.00003 -0.00044 -0.00002 D22 -0.00044 0.00001 0.00040 0.00001 0.00040 -0.00004 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-8.502651D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.07 -DE/DX = -0.001 ! ! R2 R(1,10) 1.5024 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2056 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3546 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2056 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3546 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.9187 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9711 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.9212 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9711 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8799 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.753 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.367 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.88 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7534 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3666 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6155 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7992 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7912 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1205 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1221 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3632 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.5642 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.304 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6155 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7914 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7991 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.122 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1205 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3632 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.5066 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.3049 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.7578 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.8289 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0021 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9993 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.024 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.1144 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0694 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9737 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9359 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.8803 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -180.0265 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0288 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9737 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.022 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0249 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0685 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.1153 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9725 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.879 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9372 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9699 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) -0.0276 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9727 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.023 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0239 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0253 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00917254 RMS(Int)= 0.00366369 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00366368 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366368 Iteration 1 RMS(Cart)= 0.00248625 RMS(Int)= 0.00099529 Iteration 2 RMS(Cart)= 0.00067509 RMS(Int)= 0.00108935 Iteration 3 RMS(Cart)= 0.00018343 RMS(Int)= 0.00114354 Iteration 4 RMS(Cart)= 0.00004985 RMS(Int)= 0.00115999 Iteration 5 RMS(Cart)= 0.00001355 RMS(Int)= 0.00116458 Iteration 6 RMS(Cart)= 0.00000368 RMS(Int)= 0.00116583 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00116617 Iteration 8 RMS(Cart)= 0.00000027 RMS(Int)= 0.00116627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125269 -0.000000 -1.197505 2 6 0 0.125826 0.000014 4.897324 3 6 0 0.114862 -0.000007 6.399716 4 1 0 -0.911272 -0.000003 6.757001 5 1 0 0.642557 -0.879573 6.773253 6 1 0 0.642571 0.879541 6.773275 7 8 0 -0.844140 0.000026 4.175401 8 8 0 1.386160 -0.000001 4.395865 9 1 0 1.317843 0.000004 3.421588 10 6 0 -0.116002 -0.000007 -2.699910 11 1 0 0.909729 0.000001 -3.058354 12 1 0 -0.644116 -0.879571 -3.072858 13 1 0 -0.644133 0.879543 -3.072868 14 8 0 0.845506 0.000020 -0.476686 15 8 0 -1.385045 -0.000000 -0.694627 16 1 0 -1.315658 0.000014 0.279580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.100000 0.000000 3 C 7.601015 1.502431 0.000000 4 H 7.993245 2.129312 1.086557 0.000000 5 H 8.055817 2.135367 1.091617 1.785579 0.000000 6 H 8.055837 2.135365 1.091617 1.785579 1.759114 7 O 5.420784 1.209135 2.422242 2.582472 3.119742 8 O 5.793980 1.356430 2.373103 3.294414 2.641698 9 H 4.839276 1.897024 3.211916 4.011725 3.530343 10 C 1.502433 7.601082 9.102554 9.490291 9.544101 11 H 2.129314 7.994206 9.491412 9.982848 9.874488 12 H 2.135368 8.055451 9.543549 9.872747 9.929825 13 H 2.135369 8.055456 9.543559 9.872755 10.084451 14 O 1.209126 5.421985 6.915109 7.443957 7.305921 15 O 1.356438 5.792465 7.251167 7.466674 7.788071 16 H 1.897052 4.837504 6.285097 6.490032 6.839303 6 7 8 9 10 6 H 0.000000 7 O 3.119744 0.000000 8 O 2.641704 2.241170 0.000000 9 H 3.530352 2.289629 0.976669 0.000000 10 C 9.544123 6.913761 7.253034 6.287181 0.000000 11 H 9.874508 7.443338 7.469429 6.492781 1.086557 12 H 10.084462 7.304174 7.789575 6.841108 1.091617 13 H 9.929861 7.304175 7.789586 6.841118 1.091617 14 O 7.305934 4.949426 4.902454 3.926785 2.422235 15 O 7.788092 4.899975 5.795920 4.924310 2.373106 16 H 6.839321 3.924252 4.923781 4.099700 3.211936 11 12 13 14 15 11 H 0.000000 12 H 1.785579 0.000000 13 H 1.785579 1.759114 0.000000 14 O 2.582467 3.119738 3.119735 0.000000 15 O 3.294419 2.641704 2.641700 2.241173 0.000000 16 H 4.011752 3.530365 3.530358 2.289665 0.976675 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6497849 0.4011533 0.3762980 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.5050336805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.77D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001551 0.000132 -0.000002 Rot= 1.000000 -0.000020 0.000222 -0.000030 Ang= -0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342652676 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127424 0.000002348 0.008855814 2 6 -0.002129652 -0.000002062 -0.008861052 3 6 0.000144657 0.000000661 -0.000704856 4 1 -0.000016800 0.000000066 -0.000094456 5 1 -0.000005230 -0.000014912 -0.000070849 6 1 -0.000005206 0.000015010 -0.000070425 7 8 0.002574833 0.000000650 0.004905803 8 8 0.000146394 0.000000475 -0.002089111 9 1 -0.000744341 0.000000113 0.005663764 10 6 -0.000144745 -0.000000666 0.000704863 11 1 0.000016953 -0.000000066 0.000094516 12 1 0.000005290 -0.000014962 0.000070356 13 1 0.000005310 0.000014862 0.000070811 14 8 -0.002572238 -0.000000861 -0.004897613 15 8 -0.000141483 -0.000000478 0.002090758 16 1 0.000738833 -0.000000179 -0.005668321 ------------------------------------------------------------------- Cartesian Forces: Max 0.008861052 RMS 0.002510249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005713133 RMS 0.001257153 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00586 0.00744 0.00744 0.01712 0.02736 Eigenvalues --- 0.02753 0.03098 0.03580 0.03782 0.03960 Eigenvalues --- 0.06912 0.07177 0.07447 0.07451 0.07552 Eigenvalues --- 0.07571 0.11654 0.11850 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22453 Eigenvalues --- 0.23814 0.26744 0.30470 0.33049 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42112 0.45076 0.53250 0.62257 0.86576 Eigenvalues --- 0.898261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.79994427D-04 EMin= 5.85994342D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01033850 RMS(Int)= 0.00002878 Iteration 2 RMS(Cart)= 0.00004012 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.52733 -0.00571 0.00000 0.00000 -0.00000 11.52733 R2 2.83919 -0.00094 0.00000 0.00006 0.00006 2.83925 R3 2.28492 -0.00360 0.00000 -0.00687 -0.00686 2.27806 R4 2.56330 -0.00116 0.00000 -0.00344 -0.00343 2.55986 R5 2.83918 -0.00094 0.00000 0.00006 0.00006 2.83925 R6 2.28493 -0.00360 0.00000 -0.00688 -0.00687 2.27806 R7 2.56328 -0.00116 0.00000 -0.00342 -0.00341 2.55987 R8 2.05329 -0.00002 0.00000 -0.00000 -0.00000 2.05329 R9 2.06286 -0.00001 0.00000 0.00001 0.00001 2.06286 R10 2.06286 -0.00001 0.00000 0.00001 0.00001 2.06286 R11 7.41576 0.00219 0.00000 0.04861 0.04862 7.46439 R12 1.84564 -0.00340 0.00000 -0.01081 -0.01079 1.83485 R13 7.42055 0.00219 0.00000 0.04889 0.04890 7.46945 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05329 R15 2.06286 -0.00001 0.00000 0.00001 0.00001 2.06286 R16 2.06286 -0.00001 0.00000 0.00001 0.00001 2.06286 R17 1.84565 -0.00341 0.00000 -0.01081 -0.01079 1.83485 A1 2.20332 -0.00030 0.00000 -0.00644 -0.00643 2.19690 A2 1.95676 -0.00056 0.00000 -0.00655 -0.00654 1.95023 A3 2.12310 0.00086 0.00000 0.01298 0.01296 2.13606 A4 2.20333 -0.00030 0.00000 -0.00644 -0.00643 2.19690 A5 1.95677 -0.00056 0.00000 -0.00655 -0.00654 1.95023 A6 2.12309 0.00086 0.00000 0.01299 0.01297 2.13606 A7 1.91315 -0.00011 0.00000 -0.00000 -0.00000 1.91315 A8 1.91629 -0.00006 0.00000 0.00003 0.00003 1.91632 A9 1.91629 -0.00006 0.00000 0.00004 0.00004 1.91633 A10 1.92198 0.00008 0.00000 -0.00002 -0.00002 1.92196 A11 1.92198 0.00008 0.00000 -0.00002 -0.00002 1.92196 A12 1.87384 0.00008 0.00000 -0.00003 -0.00003 1.87381 A13 2.33107 -0.00043 0.00000 0.00216 0.00216 2.33323 A14 1.87947 -0.00121 0.00000 -0.00692 -0.00691 1.87256 A15 1.91315 -0.00011 0.00000 -0.00000 -0.00000 1.91315 A16 1.91629 -0.00006 0.00000 0.00004 0.00004 1.91633 A17 1.91629 -0.00006 0.00000 0.00003 0.00003 1.91632 A18 1.92198 0.00008 0.00000 -0.00002 -0.00002 1.92196 A19 1.92198 0.00008 0.00000 -0.00002 -0.00002 1.92196 A20 1.87384 0.00008 0.00000 -0.00003 -0.00003 1.87381 A21 2.33007 -0.00043 0.00000 0.00211 0.00211 2.33218 A22 1.87949 -0.00121 0.00000 -0.00694 -0.00693 1.87256 A23 3.09102 0.00079 0.00000 -0.00824 -0.00823 3.08279 A24 3.09225 0.00079 0.00000 -0.00814 -0.00813 3.08412 A25 3.14159 0.00000 0.00000 -0.00009 -0.00009 3.14151 A26 3.14157 0.00000 0.00000 0.00010 0.00010 3.14167 D1 0.00001 -0.00000 0.00000 -0.00010 -0.00010 -0.00009 D2 2.11346 -0.00001 0.00000 -0.00010 -0.00010 2.11336 D3 -2.11344 0.00001 0.00000 -0.00010 -0.00010 -2.11354 D4 3.14159 0.00000 0.00000 0.00012 0.00012 -3.14148 D5 -1.02815 -0.00001 0.00000 0.00012 0.00012 -1.02803 D6 1.02813 0.00001 0.00000 0.00012 0.00012 1.02826 D7 -3.14158 0.00000 0.00000 0.00012 0.00012 -3.14146 D8 0.00003 -0.00000 0.00000 -0.00012 -0.00012 -0.00009 D9 -3.14158 -0.00000 0.00000 -0.00011 -0.00011 3.14149 D10 -0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D11 -0.00001 0.00000 0.00000 0.00011 0.00011 0.00010 D12 2.11345 -0.00001 0.00000 0.00010 0.00010 2.11355 D13 -2.11346 0.00001 0.00000 0.00011 0.00011 -2.11335 D14 -3.14158 -0.00000 0.00000 -0.00013 -0.00013 3.14147 D15 -1.02813 -0.00001 0.00000 -0.00013 -0.00013 -1.02826 D16 1.02815 0.00001 0.00000 -0.00013 -0.00013 1.02802 D17 -3.14157 -0.00000 0.00000 -0.00014 -0.00014 3.14147 D18 0.00001 0.00000 0.00000 0.00011 0.00011 0.00012 D19 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14149 D20 0.00000 -0.00000 0.00000 -0.00011 -0.00012 -0.00011 D21 -0.00002 -0.00000 0.00000 -0.00019 -0.00018 -0.00021 D22 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.003254 0.000450 NO RMS Force 0.000951 0.000300 NO Maximum Displacement 0.036610 0.001800 NO RMS Displacement 0.010348 0.001200 NO Predicted change in Energy=-1.910767D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131022 0.000108 -1.197268 2 6 0 0.131612 -0.000132 4.897076 3 6 0 0.114389 0.000045 6.399441 4 1 0 -0.913227 0.000142 6.752444 5 1 0 0.640474 -0.879491 6.775321 6 1 0 0.640569 0.879609 6.775120 7 8 0 -0.837061 -0.000066 4.179512 8 8 0 1.395559 -0.000107 4.409793 9 1 0 1.331324 -0.000135 3.440961 10 6 0 -0.115589 0.000038 -2.699655 11 1 0 0.911605 0.000065 -3.053882 12 1 0 -0.642132 -0.879552 -3.074767 13 1 0 -0.642207 0.879549 -3.074846 14 8 0 0.838506 0.000092 -0.480860 15 8 0 -1.394384 -0.000064 -0.708478 16 1 0 -1.328996 -0.000099 0.260282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.100000 0.000000 3 C 7.600672 1.502464 0.000000 4 H 7.988101 2.129338 1.086557 0.000000 5 H 8.057981 2.135419 1.091620 1.785571 0.000000 6 H 8.057782 2.135424 1.091620 1.785570 1.759100 7 O 5.422938 1.205498 2.415231 2.574059 3.113634 8 O 5.811160 1.354624 2.366452 3.289150 2.634234 9 H 4.863293 1.886684 3.198990 4.000491 3.516887 10 C 1.502466 7.600751 9.102002 9.485695 9.545698 11 H 2.129340 7.989125 9.486879 9.974671 9.872201 12 H 2.135425 8.057440 9.544980 9.870230 9.933243 13 H 2.135422 8.057554 9.545056 9.870281 10.087878 14 O 1.205497 5.424195 6.918302 7.442397 7.311980 15 O 1.354622 5.809552 7.266286 7.476421 7.805208 16 H 1.886688 4.861403 6.306555 6.505462 6.862789 6 7 8 9 10 6 H 0.000000 7 O 3.113583 0.000000 8 O 2.634138 2.244465 0.000000 9 H 3.516776 2.290710 0.970959 0.000000 10 C 9.545511 6.916897 7.268275 6.308781 0.000000 11 H 9.871998 7.441762 7.479349 6.508391 1.086557 12 H 10.087629 7.309998 7.806680 6.864591 1.091620 13 H 9.933144 7.310089 7.806799 6.864722 1.091620 14 O 7.311771 4.952434 4.922276 3.952664 2.415232 15 O 7.805069 4.919660 5.829278 4.964607 2.366454 16 H 6.862667 3.949983 4.964035 4.146567 3.198996 11 12 13 14 15 11 H 0.000000 12 H 1.785570 0.000000 13 H 1.785571 1.759101 0.000000 14 O 2.574060 3.113585 3.113634 0.000000 15 O 3.289150 2.634143 2.634234 2.244462 0.000000 16 H 4.000497 3.516784 3.516893 2.290711 0.970963 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6333241 0.4001378 0.3753314 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.6912695987 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.80D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.002300 0.000008 -0.000000 Rot= 1.000000 -0.000006 -0.000332 -0.000008 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342839064 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017249 -0.000029372 0.001105573 2 6 -0.000016492 0.000031602 -0.001104465 3 6 0.000001700 -0.000009591 0.000014744 4 1 -0.000000577 -0.000000788 0.000000021 5 1 -0.000001195 0.000000020 -0.000000160 6 1 -0.000001035 -0.000000358 -0.000004404 7 8 -0.000037090 -0.000011576 -0.000108027 8 8 -0.000014563 -0.000009399 0.000024915 9 1 0.000014686 0.000000132 -0.000101332 10 6 -0.000001944 0.000008997 -0.000014593 11 1 0.000000593 0.000000736 -0.000000057 12 1 0.000001050 0.000000358 0.000004170 13 1 0.000001182 -0.000000058 0.000000316 14 8 0.000038150 0.000010545 0.000106094 15 8 0.000014150 0.000008397 -0.000022832 16 1 -0.000015864 0.000000356 0.000100036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001105573 RMS 0.000227929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000834508 RMS 0.000122452 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 81 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-04 DEPred=-1.91D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 7.65D-02 DXNew= 2.5227D-01 2.2946D-01 Trust test= 9.75D-01 RLast= 7.65D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00590 0.00744 0.00744 0.01716 0.02747 Eigenvalues --- 0.02760 0.03125 0.03582 0.03796 0.03961 Eigenvalues --- 0.07014 0.07218 0.07447 0.07451 0.07552 Eigenvalues --- 0.07573 0.11702 0.11854 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22453 Eigenvalues --- 0.23824 0.26754 0.30477 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42111 0.45081 0.53281 0.62250 0.86670 Eigenvalues --- 0.898241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55908748D-08 EMin= 5.89781469D-03 Quartic linear search produced a step of -0.02012. Iteration 1 RMS(Cart)= 0.00017870 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.52733 -0.00083 0.00000 0.00000 0.00000 11.52733 R2 2.83925 0.00001 -0.00000 -0.00004 -0.00004 2.83921 R3 2.27806 -0.00005 0.00014 -0.00001 0.00013 2.27819 R4 2.55986 -0.00004 0.00007 0.00000 0.00007 2.55993 R5 2.83925 0.00001 -0.00000 -0.00004 -0.00004 2.83921 R6 2.27806 -0.00005 0.00014 -0.00001 0.00013 2.27819 R7 2.55987 -0.00004 0.00007 -0.00000 0.00007 2.55993 R8 2.05329 0.00000 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R11 7.46439 -0.00022 -0.00098 -0.00002 -0.00100 7.46339 R12 1.83485 -0.00012 0.00022 -0.00003 0.00019 1.83504 R13 7.46945 -0.00022 -0.00098 -0.00001 -0.00100 7.46846 R14 2.05329 0.00000 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R17 1.83485 -0.00012 0.00022 -0.00003 0.00018 1.83504 A1 2.19690 -0.00009 0.00013 0.00004 0.00017 2.19707 A2 1.95023 -0.00009 0.00013 0.00002 0.00015 1.95037 A3 2.13606 0.00018 -0.00026 -0.00006 -0.00032 2.13574 A4 2.19690 -0.00009 0.00013 0.00004 0.00017 2.19707 A5 1.95023 -0.00009 0.00013 0.00002 0.00015 1.95038 A6 2.13606 0.00018 -0.00026 -0.00006 -0.00032 2.13574 A7 1.91315 0.00000 0.00000 -0.00001 -0.00001 1.91314 A8 1.91632 0.00000 -0.00000 -0.00001 -0.00001 1.91631 A9 1.91633 -0.00001 -0.00000 -0.00002 -0.00002 1.91630 A10 1.92196 -0.00000 0.00000 0.00001 0.00001 1.92197 A11 1.92196 0.00000 0.00000 0.00001 0.00001 1.92197 A12 1.87381 0.00000 0.00000 0.00002 0.00002 1.87384 A13 2.33323 0.00002 -0.00004 0.00015 0.00011 2.33333 A14 1.87256 -0.00009 0.00014 -0.00003 0.00010 1.87266 A15 1.91315 0.00000 0.00000 -0.00001 -0.00001 1.91314 A16 1.91633 -0.00001 -0.00000 -0.00002 -0.00002 1.91630 A17 1.91632 0.00000 -0.00000 -0.00001 -0.00001 1.91631 A18 1.92196 0.00000 0.00000 0.00001 0.00001 1.92197 A19 1.92196 -0.00000 0.00000 0.00001 0.00001 1.92197 A20 1.87381 0.00000 0.00000 0.00002 0.00002 1.87384 A21 2.33218 0.00002 -0.00004 0.00014 0.00010 2.33227 A22 1.87256 -0.00009 0.00014 -0.00003 0.00011 1.87267 A23 3.08279 -0.00012 0.00017 -0.00005 0.00012 3.08291 A24 3.08412 -0.00012 0.00016 -0.00006 0.00010 3.08423 A25 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 A26 3.14167 0.00000 -0.00000 0.00002 0.00002 3.14169 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 -0.00000 D2 2.11336 0.00000 0.00000 0.00008 0.00009 2.11344 D3 -2.11354 0.00000 0.00000 0.00009 0.00009 -2.11345 D4 -3.14148 -0.00000 -0.00000 -0.00011 -0.00011 3.14159 D5 -1.02803 -0.00000 -0.00000 -0.00012 -0.00012 -1.02815 D6 1.02826 -0.00000 -0.00000 -0.00011 -0.00011 1.02814 D7 -3.14146 -0.00000 -0.00000 -0.00011 -0.00012 -3.14158 D8 -0.00009 0.00000 0.00000 0.00011 0.00011 0.00002 D9 3.14149 0.00000 0.00000 0.00010 0.00010 -3.14159 D10 0.00010 -0.00000 -0.00000 -0.00010 -0.00010 0.00000 D11 0.00010 -0.00000 -0.00000 -0.00010 -0.00010 0.00000 D12 2.11355 -0.00000 -0.00000 -0.00010 -0.00010 2.11345 D13 -2.11335 -0.00000 -0.00000 -0.00009 -0.00009 -2.11344 D14 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D15 -1.02826 0.00000 0.00000 0.00012 0.00012 -1.02814 D16 1.02802 0.00000 0.00000 0.00013 0.00013 1.02815 D17 3.14147 0.00001 0.00000 0.00012 0.00012 3.14159 D18 0.00012 -0.00000 -0.00000 -0.00012 -0.00012 -0.00000 D19 -3.14149 -0.00000 -0.00000 -0.00011 -0.00011 3.14158 D20 -0.00011 0.00000 0.00000 0.00010 0.00011 -0.00001 D21 -0.00021 0.00000 0.00000 0.00010 0.00011 -0.00010 D22 -0.00001 -0.00000 -0.00000 -0.00010 -0.00010 -0.00011 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.728296D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.1 -DE/DX = -0.0008 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2055 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3546 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2055 -DE/DX = 0.0 ! ! R7 R(2,8) 1.3546 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.95 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.971 -DE/DX = -0.0001 ! ! R13 R(9,14) 3.9527 -DE/DX = -0.0002 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.971 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.8731 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7398 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3872 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8731 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7397 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3872 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6153 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7971 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7974 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1203 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1202 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3615 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.6842 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2896 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6152 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7973 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7971 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1202 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1203 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3615 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.6238 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2898 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.631 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.7072 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.995 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0044 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0053 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0864 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0971 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0064 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9019 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9147 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9923 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0053 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0056 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0056 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0057 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0974 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0861 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0069 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9151 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9014 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9931 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0069 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0056 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0065 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0118 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00919146 RMS(Int)= 0.00366169 Iteration 2 RMS(Cart)= 0.00002683 RMS(Int)= 0.00366168 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366168 Iteration 1 RMS(Cart)= 0.00248852 RMS(Int)= 0.00099364 Iteration 2 RMS(Cart)= 0.00067497 RMS(Int)= 0.00108748 Iteration 3 RMS(Cart)= 0.00018320 RMS(Int)= 0.00114148 Iteration 4 RMS(Cart)= 0.00004973 RMS(Int)= 0.00115786 Iteration 5 RMS(Cart)= 0.00001350 RMS(Int)= 0.00116242 Iteration 6 RMS(Cart)= 0.00000367 RMS(Int)= 0.00116366 Iteration 7 RMS(Cart)= 0.00000100 RMS(Int)= 0.00116400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127803 -0.000006 -1.212418 2 6 0 0.128395 -0.000011 4.912225 3 6 0 0.115823 0.000040 6.414616 4 1 0 -0.910698 0.000097 6.770792 5 1 0 0.643078 -0.879525 6.788777 6 1 0 0.643154 0.879587 6.788712 7 8 0 -0.840730 0.000007 4.189250 8 8 0 1.389364 -0.000086 4.412213 9 1 0 1.322030 -0.000125 3.437898 10 6 0 -0.117023 0.000039 -2.714825 11 1 0 0.909074 0.000098 -3.072224 12 1 0 -0.644719 -0.879533 -3.088349 13 1 0 -0.644803 0.879579 -3.088302 14 8 0 0.842177 0.000017 -0.490606 15 8 0 -1.388184 -0.000077 -0.710905 16 1 0 -1.319715 -0.000101 0.263338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.129999 0.000000 3 C 7.630924 1.502444 0.000000 4 H 8.021507 2.129316 1.086558 0.000000 5 H 8.086218 2.135390 1.091617 1.785575 0.000000 6 H 8.086170 2.135386 1.091618 1.785576 1.759112 7 O 5.448512 1.209089 2.422240 2.582490 3.119744 8 O 5.825656 1.356486 2.373083 3.294417 2.641668 9 H 4.871084 1.896947 3.211820 4.011641 3.530256 10 C 1.502446 7.630997 9.132410 9.518763 9.574436 11 H 2.129317 8.022523 9.519946 10.009822 9.903728 12 H 2.135389 8.085817 9.573840 9.901876 9.960724 13 H 2.135392 8.085787 9.573797 9.901814 10.114829 14 O 1.209080 5.449777 6.943319 7.469972 7.335029 15 O 1.356494 5.824054 7.282519 7.496918 7.819506 16 H 1.896973 4.869207 6.316565 6.520296 6.870757 6 7 8 9 10 6 H 0.000000 7 O 3.119740 0.000000 8 O 2.641667 2.241212 0.000000 9 H 3.530258 2.289555 0.976639 0.000000 10 C 9.574377 6.941902 7.284495 6.318772 0.000000 11 H 9.903649 7.469325 7.499832 6.523206 1.086558 12 H 10.114813 7.333175 7.821083 6.872653 1.091618 13 H 9.960635 7.333130 7.821085 6.872671 1.091617 14 O 7.334966 4.973251 4.933260 3.957702 2.422233 15 O 7.819488 4.930641 5.827616 4.955586 2.373088 16 H 6.870751 3.955024 4.955025 4.129970 3.211840 11 12 13 14 15 11 H 0.000000 12 H 1.785576 0.000000 13 H 1.785575 1.759112 0.000000 14 O 2.582484 3.119733 3.119737 0.000000 15 O 3.294423 2.641670 2.641671 2.241214 0.000000 16 H 4.011666 3.530272 3.530273 2.289586 0.976645 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6489443 0.3975849 0.3731527 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.0700590546 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.82D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001603 -0.000034 -0.000002 Rot= 1.000000 0.000005 0.000229 0.000008 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342581784 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126943 0.000000400 0.008809130 2 6 -0.002128569 -0.000000702 -0.008813847 3 6 0.000144922 0.000000571 -0.000702856 4 1 -0.000016457 0.000000069 -0.000094641 5 1 -0.000005262 -0.000015179 -0.000071277 6 1 -0.000005489 0.000014928 -0.000070960 7 8 0.002576777 0.000000028 0.004911889 8 8 0.000152796 -0.000000364 -0.002094969 9 1 -0.000756680 0.000000659 0.005663298 10 6 -0.000145161 -0.000000522 0.000702757 11 1 0.000016616 -0.000000062 0.000094701 12 1 0.000005574 -0.000014878 0.000070899 13 1 0.000005339 0.000015127 0.000071184 14 8 -0.002574251 -0.000000186 -0.004903805 15 8 -0.000147631 -0.000000199 0.002096657 16 1 0.000750534 0.000000311 -0.005668159 ------------------------------------------------------------------- Cartesian Forces: Max 0.008813847 RMS 0.002504231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005672241 RMS 0.001254512 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00584 0.00744 0.00744 0.01711 0.02736 Eigenvalues --- 0.02757 0.03117 0.03581 0.03792 0.03960 Eigenvalues --- 0.07001 0.07201 0.07447 0.07451 0.07553 Eigenvalues --- 0.07572 0.11699 0.11854 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22454 Eigenvalues --- 0.23818 0.26747 0.30476 0.33050 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42126 0.45077 0.53250 0.62262 0.86620 Eigenvalues --- 0.898261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68885114D-04 EMin= 5.84363792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00986548 RMS(Int)= 0.00002619 Iteration 2 RMS(Cart)= 0.00003621 RMS(Int)= 0.00000487 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000487 Iteration 1 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.58402 -0.00567 0.00000 0.00000 0.00000 11.58402 R2 2.83921 -0.00094 0.00000 0.00001 0.00001 2.83922 R3 2.28483 -0.00360 0.00000 -0.00669 -0.00668 2.27815 R4 2.56340 -0.00116 0.00000 -0.00334 -0.00334 2.56006 R5 2.83921 -0.00094 0.00000 0.00001 0.00001 2.83922 R6 2.28485 -0.00361 0.00000 -0.00670 -0.00669 2.27815 R7 2.56339 -0.00116 0.00000 -0.00333 -0.00333 2.56006 R8 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.47391 0.00219 0.00000 0.04698 0.04700 7.52091 R12 1.84558 -0.00340 0.00000 -0.01054 -0.01053 1.83505 R13 7.47897 0.00219 0.00000 0.04725 0.04727 7.52624 R14 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84559 -0.00340 0.00000 -0.01055 -0.01054 1.83506 A1 2.20337 -0.00030 0.00000 -0.00620 -0.00619 2.19718 A2 1.95667 -0.00055 0.00000 -0.00633 -0.00633 1.95035 A3 2.12315 0.00085 0.00000 0.01253 0.01252 2.13566 A4 2.20337 -0.00030 0.00000 -0.00620 -0.00619 2.19718 A5 1.95668 -0.00055 0.00000 -0.00633 -0.00632 1.95035 A6 2.12314 0.00085 0.00000 0.01253 0.01252 2.13566 A7 1.91314 -0.00011 0.00000 -0.00002 -0.00002 1.91313 A8 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91630 A9 1.91630 -0.00006 0.00000 0.00000 0.00000 1.91630 A10 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A11 1.92197 0.00008 0.00000 -0.00000 -0.00000 1.92197 A12 1.87384 0.00008 0.00000 0.00002 0.00002 1.87385 A13 2.33314 -0.00044 0.00000 0.00183 0.00183 2.33498 A14 1.87931 -0.00121 0.00000 -0.00679 -0.00678 1.87253 A15 1.91314 -0.00011 0.00000 -0.00002 -0.00002 1.91312 A16 1.91630 -0.00006 0.00000 0.00000 0.00000 1.91631 A17 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91630 A18 1.92197 0.00008 0.00000 -0.00000 -0.00000 1.92197 A19 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A20 1.87384 0.00008 0.00000 0.00002 0.00002 1.87385 A21 2.33209 -0.00045 0.00000 0.00177 0.00177 2.33386 A22 1.87933 -0.00121 0.00000 -0.00679 -0.00678 1.87255 A23 3.08905 0.00081 0.00000 -0.00758 -0.00757 3.08148 A24 3.09035 0.00081 0.00000 -0.00751 -0.00750 3.08285 A25 3.14152 0.00000 0.00000 -0.00002 -0.00002 3.14149 A26 3.14169 -0.00000 0.00000 0.00006 0.00006 3.14175 D1 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 2.11344 -0.00001 0.00000 -0.00003 -0.00003 2.11341 D3 -2.11345 0.00001 0.00000 -0.00001 -0.00001 -2.11346 D4 3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14158 D5 -1.02815 -0.00001 0.00000 0.00001 0.00001 -1.02814 D6 1.02814 0.00001 0.00000 0.00003 0.00003 1.02817 D7 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00002 -0.00000 0.00000 -0.00003 -0.00003 -0.00001 D9 -3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 D10 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D12 2.11345 -0.00001 0.00000 0.00001 0.00001 2.11346 D13 -2.11344 0.00001 0.00000 0.00003 0.00003 -2.11342 D14 -3.14159 -0.00000 0.00000 -0.00002 -0.00002 3.14158 D15 -1.02814 -0.00001 0.00000 -0.00003 -0.00003 -1.02817 D16 1.02815 0.00001 0.00000 -0.00001 -0.00001 1.02814 D17 3.14159 -0.00000 0.00000 -0.00003 -0.00003 3.14156 D18 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D19 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D20 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D21 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00012 D22 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.003248 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.035297 0.001800 NO RMS Displacement 0.009873 0.001200 NO Predicted change in Energy=-1.854248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133234 0.000009 -1.212189 2 6 0 0.133865 -0.000040 4.911988 3 6 0 0.115393 0.000059 6.414324 4 1 0 -0.912525 0.000136 6.766450 5 1 0 0.641158 -0.879503 6.790577 6 1 0 0.641250 0.879617 6.790461 7 8 0 -0.834050 -0.000017 4.193320 8 8 0 1.398251 -0.000120 4.425561 9 1 0 1.334667 -0.000171 3.456577 10 6 0 -0.116652 0.000056 -2.714549 11 1 0 0.910823 0.000125 -3.067967 12 1 0 -0.642885 -0.879524 -3.090111 13 1 0 -0.642986 0.879596 -3.090056 14 8 0 0.835585 0.000021 -0.494743 15 8 0 -1.397010 -0.000094 -0.724178 16 1 0 -1.332230 -0.000148 0.244728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.129999 0.000000 3 C 7.630564 1.502449 0.000000 4 H 8.016607 2.129310 1.086558 0.000000 5 H 8.088108 2.135392 1.091616 1.785575 0.000000 6 H 8.088013 2.135392 1.091617 1.785576 1.759121 7 O 5.450750 1.205546 2.415429 2.574327 3.113757 8 O 5.842061 1.354727 2.366622 3.289293 2.634351 9 H 4.894089 1.886836 3.199203 4.000642 3.517064 10 C 1.502451 7.630650 9.131821 9.514345 9.575767 11 H 2.129311 8.017690 9.515595 10.002018 9.901382 12 H 2.135395 8.087671 9.575120 9.899409 9.963772 13 H 2.135394 8.087643 9.575070 9.899335 10.117825 14 O 1.205545 5.452077 6.946501 7.468655 7.340794 15 O 1.354727 5.840372 7.296956 7.506280 7.835754 16 H 1.886849 4.892111 6.337154 6.535213 6.893161 6 7 8 9 10 6 H 0.000000 7 O 3.113745 0.000000 8 O 2.634339 2.244349 0.000000 9 H 3.517050 2.290442 0.971068 0.000000 10 C 9.575659 6.945020 7.299048 6.339489 0.000000 11 H 9.901252 7.467990 7.509365 6.538296 1.086558 12 H 10.117770 7.338831 7.837405 6.895150 1.091617 13 H 9.963628 7.338787 7.837414 6.895180 1.091616 14 O 7.340685 4.976506 4.952372 3.982714 2.415428 15 O 7.835700 4.949618 5.859463 4.994074 2.366620 16 H 6.893129 3.979895 4.993485 4.174723 3.199211 11 12 13 14 15 11 H 0.000000 12 H 1.785575 0.000000 13 H 1.785575 1.759120 0.000000 14 O 2.574324 3.113745 3.113756 0.000000 15 O 3.289292 2.634338 2.634348 2.244353 0.000000 16 H 4.000654 3.517051 3.517072 2.290466 0.971070 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6333295 0.3966200 0.3722346 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 329.2571421210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.85D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.002162 -0.000005 -0.000001 Rot= 1.000000 -0.000001 -0.000313 -0.000001 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342767865 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068337 -0.000004878 0.001293067 2 6 -0.000067759 0.000004882 -0.001291967 3 6 0.000000066 -0.000000930 -0.000002261 4 1 0.000000440 -0.000000099 -0.000000543 5 1 0.000000140 -0.000000414 0.000000372 6 1 -0.000000143 -0.000000116 -0.000000386 7 8 0.000018058 -0.000001935 0.000035605 8 8 0.000002627 -0.000001701 -0.000015796 9 1 -0.000008519 0.000000323 0.000041787 10 6 -0.000000194 0.000001155 0.000001989 11 1 -0.000000445 0.000000134 0.000000531 12 1 0.000000143 0.000000131 0.000000463 13 1 -0.000000152 0.000000440 -0.000000476 14 8 -0.000018681 0.000001533 -0.000036931 15 8 -0.000002401 0.000000892 0.000015096 16 1 0.000008484 0.000000581 -0.000040550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293067 RMS 0.000264491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000933829 RMS 0.000135820 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 82 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-02 DXNew= 3.8590D-01 2.2164D-01 Trust test= 1.00D+00 RLast= 7.39D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00588 0.00744 0.00744 0.01715 0.02747 Eigenvalues --- 0.02763 0.03134 0.03582 0.03798 0.03961 Eigenvalues --- 0.07016 0.07225 0.07447 0.07451 0.07553 Eigenvalues --- 0.07574 0.11686 0.11854 0.14865 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22451 Eigenvalues --- 0.23827 0.26756 0.30475 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42085 0.45081 0.53264 0.62255 0.86621 Eigenvalues --- 0.898251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.87787454D-03 Quartic linear search produced a step of 0.00711. Iteration 1 RMS(Cart)= 0.00004789 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.58402 -0.00093 0.00000 0.00000 0.00000 11.58402 R2 2.83922 -0.00000 0.00000 0.00002 0.00002 2.83924 R3 2.27815 -0.00013 -0.00005 0.00000 -0.00005 2.27810 R4 2.56006 -0.00006 -0.00002 -0.00000 -0.00003 2.56004 R5 2.83922 -0.00000 0.00000 0.00001 0.00001 2.83923 R6 2.27815 -0.00013 -0.00005 0.00000 -0.00005 2.27811 R7 2.56006 -0.00006 -0.00002 -0.00000 -0.00003 2.56004 R8 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R11 7.52091 -0.00015 0.00033 -0.00003 0.00030 7.52121 R12 1.83505 -0.00019 -0.00007 0.00000 -0.00007 1.83498 R13 7.52624 -0.00015 0.00034 -0.00003 0.00031 7.52655 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83506 -0.00019 -0.00007 0.00000 -0.00007 1.83498 A1 2.19718 -0.00010 -0.00004 -0.00000 -0.00005 2.19713 A2 1.95035 -0.00010 -0.00004 0.00000 -0.00004 1.95030 A3 2.13566 0.00020 0.00009 0.00000 0.00009 2.13575 A4 2.19718 -0.00010 -0.00004 -0.00000 -0.00005 2.19713 A5 1.95035 -0.00010 -0.00004 0.00000 -0.00004 1.95031 A6 2.13566 0.00020 0.00009 0.00000 0.00009 2.13575 A7 1.91313 -0.00000 -0.00000 0.00000 0.00000 1.91313 A8 1.91630 0.00000 -0.00000 0.00000 0.00000 1.91631 A9 1.91630 -0.00000 0.00000 0.00000 0.00000 1.91630 A10 1.92197 0.00000 0.00000 -0.00000 -0.00000 1.92197 A11 1.92197 0.00000 -0.00000 -0.00000 -0.00000 1.92197 A12 1.87385 0.00000 0.00000 -0.00000 -0.00000 1.87385 A13 2.33498 -0.00000 0.00001 -0.00006 -0.00004 2.33494 A14 1.87253 -0.00011 -0.00005 -0.00001 -0.00006 1.87247 A15 1.91312 -0.00000 -0.00000 0.00000 0.00000 1.91313 A16 1.91631 -0.00000 0.00000 0.00000 0.00000 1.91631 A17 1.91630 0.00000 -0.00000 0.00000 0.00000 1.91631 A18 1.92197 0.00000 -0.00000 -0.00000 -0.00000 1.92197 A19 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A20 1.87385 0.00000 0.00000 -0.00000 -0.00000 1.87385 A21 2.33386 -0.00000 0.00001 -0.00006 -0.00005 2.33381 A22 1.87255 -0.00011 -0.00005 -0.00001 -0.00005 1.87249 A23 3.08148 -0.00009 -0.00005 0.00006 0.00001 3.08148 A24 3.08285 -0.00009 -0.00005 0.00006 0.00001 3.08286 A25 3.14149 0.00000 -0.00000 0.00001 0.00001 3.14151 A26 3.14175 -0.00000 0.00000 -0.00002 -0.00002 3.14173 D1 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D2 2.11341 0.00000 -0.00000 0.00001 0.00001 2.11343 D3 -2.11346 0.00000 -0.00000 0.00001 0.00001 -2.11345 D4 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D5 -1.02814 -0.00000 0.00000 -0.00002 -0.00002 -1.02816 D6 1.02817 -0.00000 0.00000 -0.00002 -0.00002 1.02815 D7 -3.14156 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D8 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D9 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11346 -0.00000 0.00000 -0.00001 -0.00001 2.11344 D13 -2.11342 -0.00000 0.00000 -0.00001 -0.00001 -2.11343 D14 3.14158 0.00000 -0.00000 0.00002 0.00002 -3.14159 D15 -1.02817 0.00000 -0.00000 0.00002 0.00002 -1.02815 D16 1.02814 0.00000 -0.00000 0.00002 0.00002 1.02816 D17 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D18 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00000 D21 -0.00012 0.00000 -0.00000 0.00002 0.00002 -0.00010 D22 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-8.294576D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.13 -DE/DX = -0.0009 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2055 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3547 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2055 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3547 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 3.9799 -DE/DX = -0.0002 ! ! R12 R(8,9) 0.9711 -DE/DX = -0.0002 ! ! R13 R(9,14) 3.9827 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9711 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.889 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7466 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3644 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8891 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7469 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.364 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.614 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7962 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7961 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1209 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1209 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3638 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.7844 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2881 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.614 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7962 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7962 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1208 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1209 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3637 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.7201 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2891 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.5555 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.6343 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9943 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.009 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0013 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0897 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0923 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0007 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9083 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9097 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9983 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0004 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9982 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0011 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0922 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0898 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0009 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9098 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9082 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9982 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0004 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9994 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0013 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0071 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00920801 RMS(Int)= 0.00366017 Iteration 2 RMS(Cart)= 0.00002703 RMS(Int)= 0.00366015 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00366015 Iteration 1 RMS(Cart)= 0.00249066 RMS(Int)= 0.00099232 Iteration 2 RMS(Cart)= 0.00067496 RMS(Int)= 0.00108599 Iteration 3 RMS(Cart)= 0.00018304 RMS(Int)= 0.00113984 Iteration 4 RMS(Cart)= 0.00004964 RMS(Int)= 0.00115616 Iteration 5 RMS(Cart)= 0.00001347 RMS(Int)= 0.00116070 Iteration 6 RMS(Cart)= 0.00000365 RMS(Int)= 0.00116194 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00116227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.130064 -0.000007 -1.227340 2 6 0 0.130693 -0.000022 4.927138 3 6 0 0.116856 0.000052 6.429531 4 1 0 -0.909970 0.000117 6.784827 5 1 0 0.643784 -0.879513 6.804148 6 1 0 0.643865 0.879607 6.804060 7 8 0 -0.837749 -0.000006 4.203318 8 8 0 1.392159 -0.000107 4.428264 9 1 0 1.325536 -0.000151 3.453936 10 6 0 -0.118115 0.000050 -2.729752 11 1 0 0.908264 0.000117 -3.086338 12 1 0 -0.645506 -0.879525 -3.103696 13 1 0 -0.645600 0.879595 -3.103631 14 8 0 0.839281 0.000008 -0.504747 15 8 0 -1.390914 -0.000086 -0.726888 16 1 0 -1.323102 -0.000132 0.247364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.159999 0.000000 3 C 7.660851 1.502457 0.000000 4 H 8.050036 2.129317 1.086558 0.000000 5 H 8.116475 2.135400 1.091617 1.785575 0.000000 6 H 8.116408 2.135400 1.091617 1.785574 1.759121 7 O 5.476574 1.209047 2.422250 2.582519 3.119742 8 O 5.856878 1.356530 2.373071 3.294418 2.641636 9 H 4.902358 1.896832 3.211708 4.011524 3.530153 10 C 1.502459 7.660931 9.162296 9.547474 9.604653 11 H 2.129319 8.051112 9.548722 10.037225 9.933046 12 H 2.135403 8.116052 9.604023 9.931093 9.991378 13 H 2.135403 8.116009 9.603964 9.931012 10.145002 14 O 1.209037 5.477907 6.971808 7.496517 7.364218 15 O 1.356538 5.855193 7.313528 7.527096 7.850470 16 H 1.896864 4.900388 6.347650 6.550504 6.901693 6 7 8 9 10 6 H 0.000000 7 O 3.119737 0.000000 8 O 2.641637 2.241225 0.000000 9 H 3.530153 2.289405 0.976603 0.000000 10 C 9.604572 6.970318 7.315608 6.349970 0.000000 11 H 9.932944 7.495842 7.530166 6.553572 1.086558 12 H 10.144982 7.362266 7.852126 6.903683 1.091617 13 H 9.991250 7.362209 7.852120 6.903696 1.091617 14 O 7.364139 4.997830 4.963897 3.988435 2.422242 15 O 7.850437 4.961141 5.858420 4.985818 2.373074 16 H 6.901678 3.985617 4.985235 4.159013 3.211731 11 12 13 14 15 11 H 0.000000 12 H 1.785574 0.000000 13 H 1.785574 1.759120 0.000000 14 O 2.582513 3.119729 3.119735 0.000000 15 O 3.294423 2.641640 2.641636 2.241231 0.000000 16 H 4.011554 3.530166 3.530170 2.289448 0.976609 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6483747 0.3940703 0.3700526 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 328.6413726778 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.88D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001590 -0.000002 -0.000002 Rot= 1.000000 0.000001 0.000227 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342513374 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002132612 -0.000000801 0.008763760 2 6 -0.002134619 0.000000492 -0.008769387 3 6 0.000143876 -0.000000097 -0.000705986 4 1 -0.000016310 -0.000000028 -0.000094139 5 1 -0.000004855 -0.000015098 -0.000069898 6 1 -0.000004899 0.000014980 -0.000070000 7 8 0.002576419 -0.000000292 0.004920297 8 8 0.000164516 -0.000000506 -0.002094485 9 1 -0.000763106 0.000000555 0.005656357 10 6 -0.000144018 0.000000188 0.000705816 11 1 0.000016474 0.000000022 0.000094235 12 1 0.000004992 -0.000014956 0.000069974 13 1 0.000004944 0.000015038 0.000069840 14 8 -0.002574238 0.000000111 -0.004911239 15 8 -0.000159079 -0.000000361 0.002095605 16 1 0.000757291 0.000000752 -0.005660750 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769387 RMS 0.002497943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005633781 RMS 0.001251107 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00582 0.00744 0.00744 0.01710 0.02737 Eigenvalues --- 0.02760 0.03125 0.03581 0.03794 0.03960 Eigenvalues --- 0.07003 0.07209 0.07447 0.07451 0.07553 Eigenvalues --- 0.07573 0.11683 0.11853 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22453 Eigenvalues --- 0.23821 0.26750 0.30473 0.33050 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42100 0.45077 0.53235 0.62266 0.86574 Eigenvalues --- 0.898271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.68469432D-04 EMin= 5.82407895D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965933 RMS(Int)= 0.00002517 Iteration 2 RMS(Cart)= 0.00003445 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.64071 -0.00563 0.00000 0.00000 0.00000 11.64071 R2 2.83924 -0.00094 0.00000 0.00001 0.00001 2.83925 R3 2.28475 -0.00360 0.00000 -0.00669 -0.00668 2.27806 R4 2.56348 -0.00115 0.00000 -0.00334 -0.00333 2.56015 R5 2.83923 -0.00094 0.00000 0.00001 0.00001 2.83924 R6 2.28477 -0.00361 0.00000 -0.00671 -0.00670 2.27807 R7 2.56347 -0.00115 0.00000 -0.00332 -0.00332 2.56015 R8 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R11 7.53172 0.00220 0.00000 0.04677 0.04678 7.57850 R12 1.84551 -0.00339 0.00000 -0.01054 -0.01053 1.83499 R13 7.53705 0.00220 0.00000 0.04703 0.04704 7.58409 R14 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R17 1.84552 -0.00339 0.00000 -0.01055 -0.01054 1.83499 A1 2.20342 -0.00029 0.00000 -0.00620 -0.00619 2.19723 A2 1.95660 -0.00055 0.00000 -0.00632 -0.00632 1.95028 A3 2.12317 0.00084 0.00000 0.01252 0.01251 2.13567 A4 2.20343 -0.00030 0.00000 -0.00620 -0.00619 2.19724 A5 1.95660 -0.00054 0.00000 -0.00632 -0.00631 1.95029 A6 2.12316 0.00084 0.00000 0.01252 0.01250 2.13566 A7 1.91313 -0.00011 0.00000 -0.00002 -0.00002 1.91311 A8 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91630 A9 1.91630 -0.00006 0.00000 0.00000 0.00000 1.91630 A10 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A11 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A12 1.87385 0.00008 0.00000 0.00002 0.00002 1.87387 A13 2.33471 -0.00045 0.00000 0.00145 0.00145 2.33617 A14 1.87912 -0.00120 0.00000 -0.00680 -0.00679 1.87233 A15 1.91313 -0.00011 0.00000 -0.00002 -0.00002 1.91311 A16 1.91631 -0.00006 0.00000 0.00000 0.00000 1.91631 A17 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91630 A18 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A19 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A20 1.87385 0.00008 0.00000 0.00002 0.00002 1.87387 A21 2.33360 -0.00046 0.00000 0.00138 0.00138 2.33498 A22 1.87915 -0.00120 0.00000 -0.00680 -0.00680 1.87235 A23 3.08765 0.00082 0.00000 -0.00717 -0.00716 3.08048 A24 3.08901 0.00082 0.00000 -0.00710 -0.00710 3.08191 A25 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 A26 3.14173 -0.00000 0.00000 0.00001 0.00001 3.14174 D1 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D2 2.11343 -0.00001 0.00000 -0.00003 -0.00003 2.11340 D3 -2.11345 0.00001 0.00000 -0.00001 -0.00001 -2.11345 D4 3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02816 -0.00001 0.00000 0.00000 0.00000 -1.02816 D6 1.02815 0.00001 0.00000 0.00002 0.00002 1.02817 D7 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D8 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D9 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14155 D10 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D11 0.00001 -0.00000 0.00000 0.00002 0.00002 0.00002 D12 2.11344 -0.00001 0.00000 0.00000 0.00000 2.11345 D13 -2.11343 0.00001 0.00000 0.00002 0.00002 -2.11340 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 -1.02815 -0.00001 0.00000 -0.00002 -0.00002 -1.02818 D16 1.02816 0.00001 0.00000 -0.00000 -0.00000 1.02816 D17 3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14156 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D20 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D21 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D22 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.003243 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.034938 0.001800 NO RMS Displacement 0.009666 0.001200 NO Predicted change in Energy=-1.852086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135295 0.000007 -1.227117 2 6 0 0.135964 -0.000039 4.926907 3 6 0 0.116464 0.000052 6.429242 4 1 0 -0.911700 0.000114 6.780648 5 1 0 0.641974 -0.879512 6.805848 6 1 0 0.642043 0.879619 6.805745 7 8 0 -0.831381 -0.000022 4.207548 8 8 0 1.400759 -0.000106 4.441408 9 1 0 1.337704 -0.000142 3.472424 10 6 0 -0.117782 0.000048 -2.729479 11 1 0 0.909917 0.000105 -3.082245 12 1 0 -0.643782 -0.879531 -3.105365 13 1 0 -0.643864 0.879599 -3.105314 14 8 0 0.833002 0.000007 -0.509042 15 8 0 -1.399452 -0.000071 -0.739958 16 1 0 -1.335152 -0.000128 0.228944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.159999 0.000000 3 C 7.660497 1.502462 0.000000 4 H 8.045316 2.129309 1.086558 0.000000 5 H 8.118264 2.135401 1.091615 1.785575 0.000000 6 H 8.118180 2.135403 1.091616 1.785574 1.759130 7 O 5.479062 1.205502 2.415437 2.574353 3.113750 8 O 5.872958 1.354774 2.366621 3.289302 2.634328 9 H 4.924979 1.886716 3.199093 4.000520 3.516965 10 C 1.502465 7.660590 9.161717 9.543209 9.605900 11 H 2.129311 8.046459 9.544524 10.029703 9.930754 12 H 2.135407 8.117814 9.605226 9.928686 9.994263 13 H 2.135404 8.117787 9.605179 9.928619 10.147856 14 O 1.205500 5.480457 6.975186 7.495570 7.370052 15 O 1.354775 5.871189 7.327717 7.536406 7.866385 16 H 1.886735 4.922910 6.367958 6.565374 6.923727 6 7 8 9 10 6 H 0.000000 7 O 3.113740 0.000000 8 O 2.634322 2.244357 0.000000 9 H 3.516952 2.290270 0.971033 0.000000 10 C 9.605805 6.973634 7.329911 6.370404 0.000000 11 H 9.930642 7.494878 7.539647 6.568614 1.086558 12 H 10.147811 7.368000 7.868120 6.925816 1.091616 13 H 9.994131 7.367961 7.868124 6.925836 1.091615 14 O 7.369959 5.001639 4.982902 4.013328 2.415436 15 O 7.866333 4.980012 5.889630 5.023564 2.366616 16 H 6.923696 4.010371 5.022954 4.202895 3.199103 11 12 13 14 15 11 H 0.000000 12 H 1.785574 0.000000 13 H 1.785575 1.759130 0.000000 14 O 2.574351 3.113738 3.113750 0.000000 15 O 3.289299 2.634319 2.634320 2.244365 0.000000 16 H 4.000538 3.516953 3.516970 2.290309 0.971033 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6328924 0.3931218 0.3691498 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 328.8312492121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.90D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.002071 0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000300 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342699127 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000071493 -0.000004776 0.001244098 2 6 -0.000071830 0.000004747 -0.001244315 3 6 -0.000001034 -0.000001369 -0.000006345 4 1 0.000000329 -0.000000160 0.000000113 5 1 0.000000532 -0.000000147 0.000001822 6 1 0.000000505 -0.000000098 0.000000845 7 8 0.000015333 -0.000001711 0.000036376 8 8 0.000009237 -0.000001260 -0.000011640 9 1 -0.000007654 0.000000003 0.000033453 10 6 0.000001120 0.000001631 0.000006163 11 1 -0.000000338 0.000000161 -0.000000086 12 1 -0.000000503 0.000000069 -0.000000759 13 1 -0.000000530 0.000000150 -0.000001844 14 8 -0.000015981 0.000001422 -0.000036711 15 8 -0.000009049 0.000000639 0.000010425 16 1 0.000008370 0.000000699 -0.000031593 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244315 RMS 0.000254638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000898551 RMS 0.000130645 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 83 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.86D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 3.8590D-01 2.2049D-01 Trust test= 1.00D+00 RLast= 7.35D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00586 0.00744 0.00744 0.01713 0.02748 Eigenvalues --- 0.02766 0.03143 0.03582 0.03800 0.03961 Eigenvalues --- 0.07015 0.07231 0.07447 0.07452 0.07553 Eigenvalues --- 0.07575 0.11673 0.11853 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23831 0.26759 0.30471 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42060 0.45081 0.53268 0.62259 0.86571 Eigenvalues --- 0.898281000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.85583560D-03 Quartic linear search produced a step of 0.00628. Iteration 1 RMS(Cart)= 0.00004612 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.64071 -0.00090 0.00000 0.00000 0.00000 11.64071 R2 2.83925 -0.00000 0.00000 0.00001 0.00001 2.83926 R3 2.27806 -0.00013 -0.00004 -0.00000 -0.00004 2.27802 R4 2.56015 -0.00005 -0.00002 0.00001 -0.00001 2.56014 R5 2.83924 -0.00000 0.00000 0.00001 0.00001 2.83925 R6 2.27807 -0.00013 -0.00004 -0.00000 -0.00004 2.27803 R7 2.56015 -0.00005 -0.00002 0.00001 -0.00001 2.56014 R8 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.57850 -0.00015 0.00029 -0.00004 0.00025 7.57876 R12 1.83499 -0.00018 -0.00007 0.00001 -0.00006 1.83493 R13 7.58409 -0.00015 0.00030 -0.00003 0.00026 7.58435 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83499 -0.00018 -0.00007 0.00001 -0.00006 1.83493 A1 2.19723 -0.00010 -0.00004 -0.00001 -0.00005 2.19718 A2 1.95028 -0.00010 -0.00004 -0.00000 -0.00004 1.95024 A3 2.13567 0.00020 0.00008 0.00001 0.00009 2.13577 A4 2.19724 -0.00010 -0.00004 -0.00001 -0.00005 2.19719 A5 1.95029 -0.00010 -0.00004 -0.00000 -0.00004 1.95024 A6 2.13566 0.00020 0.00008 0.00002 0.00009 2.13576 A7 1.91311 -0.00000 -0.00000 0.00000 0.00000 1.91311 A8 1.91630 0.00000 -0.00000 0.00001 0.00001 1.91631 A9 1.91630 0.00000 0.00000 0.00001 0.00001 1.91631 A10 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A11 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33617 -0.00000 0.00001 -0.00010 -0.00009 2.33607 A14 1.87233 -0.00011 -0.00004 0.00001 -0.00004 1.87229 A15 1.91311 -0.00000 -0.00000 0.00000 0.00000 1.91311 A16 1.91631 0.00000 0.00000 0.00001 0.00001 1.91631 A17 1.91630 0.00000 -0.00000 0.00001 0.00001 1.91631 A18 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A19 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33498 -0.00000 0.00001 -0.00010 -0.00009 2.33489 A22 1.87235 -0.00011 -0.00004 0.00000 -0.00004 1.87231 A23 3.08048 -0.00009 -0.00004 0.00008 0.00003 3.08052 A24 3.08191 -0.00009 -0.00004 0.00009 0.00004 3.08195 A25 3.14152 0.00000 0.00000 0.00001 0.00001 3.14153 A26 3.14174 -0.00000 0.00000 -0.00003 -0.00003 3.14172 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11340 0.00000 -0.00000 0.00001 0.00001 2.11341 D3 -2.11345 0.00000 -0.00000 0.00001 0.00001 -2.11344 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02816 -0.00000 0.00000 -0.00001 -0.00001 -1.02817 D6 1.02817 -0.00000 0.00000 -0.00002 -0.00002 1.02816 D7 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D9 3.14155 0.00000 -0.00000 0.00002 0.00002 3.14158 D10 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11345 -0.00000 0.00000 -0.00001 -0.00001 2.11344 D13 -2.11340 -0.00000 0.00000 -0.00001 -0.00001 -2.11342 D14 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02818 0.00000 -0.00000 0.00002 0.00002 -1.02816 D16 1.02816 0.00000 -0.00000 0.00001 0.00001 1.02817 D17 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14157 D18 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 D21 -0.00009 0.00000 0.00000 0.00002 0.00002 -0.00007 D22 -0.00008 -0.00000 0.00000 0.00000 0.00000 -0.00008 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000156 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-7.047629D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.16 -DE/DX = -0.0009 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2055 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3548 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2055 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3548 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.0104 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.971 -DE/DX = -0.0002 ! ! R13 R(9,14) 4.0133 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.971 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8922 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7427 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3651 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8924 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7432 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3644 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.613 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.796 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7962 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.121 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1208 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3648 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.8524 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2764 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.613 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7963 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7961 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1208 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1209 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3647 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.7845 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.278 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4987 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5804 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9958 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0087 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0016 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0888 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0919 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0003 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9093 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9099 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.999 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.001 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9978 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0004 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0917 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0891 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0006 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9102 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.909 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.998 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9988 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0005 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0052 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00922218 RMS(Int)= 0.00365888 Iteration 2 RMS(Cart)= 0.00002723 RMS(Int)= 0.00365887 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365887 Iteration 1 RMS(Cart)= 0.00249273 RMS(Int)= 0.00099130 Iteration 2 RMS(Cart)= 0.00067505 RMS(Int)= 0.00108483 Iteration 3 RMS(Cart)= 0.00018294 RMS(Int)= 0.00113857 Iteration 4 RMS(Cart)= 0.00004958 RMS(Int)= 0.00115484 Iteration 5 RMS(Cart)= 0.00001344 RMS(Int)= 0.00115936 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00116060 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00116093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.132077 -0.000006 -1.242272 2 6 0 0.132741 -0.000022 4.942060 3 6 0 0.117951 0.000044 6.444455 4 1 0 -0.909106 0.000094 6.799084 5 1 0 0.644644 -0.879519 6.819407 6 1 0 0.644701 0.879607 6.819330 7 8 0 -0.835171 -0.000011 4.217601 8 8 0 1.394602 -0.000089 4.444056 9 1 0 1.328486 -0.000123 3.469727 10 6 0 -0.119267 0.000042 -2.744688 11 1 0 0.907321 0.000096 -3.100672 12 1 0 -0.646446 -0.879531 -3.118935 13 1 0 -0.646520 0.879594 -3.118880 14 8 0 0.836785 -0.000004 -0.519101 15 8 0 -1.393292 -0.000064 -0.742613 16 1 0 -1.325934 -0.000108 0.231637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.189999 0.000000 3 C 7.690792 1.502468 0.000000 4 H 8.078811 2.129316 1.086558 0.000000 5 H 8.146625 2.135414 1.091616 1.785573 0.000000 6 H 8.146565 2.135414 1.091617 1.785572 1.759126 7 O 5.504958 1.209005 2.422255 2.582541 3.119740 8 O 5.887706 1.356577 2.373064 3.294424 2.641614 9 H 4.933171 1.896726 3.211604 4.011414 3.530062 10 C 1.502471 7.690878 9.192205 9.576400 9.634786 11 H 2.129318 8.079945 9.577711 10.065018 9.962464 12 H 2.135417 8.146184 9.634126 9.960414 10.021854 13 H 2.135417 8.146148 9.634075 9.960346 10.175025 14 O 1.208995 5.506355 7.000559 7.523561 7.393521 15 O 1.356585 5.885940 7.344236 7.557224 7.881039 16 H 1.896761 4.931107 6.378394 6.580662 6.932190 6 7 8 9 10 6 H 0.000000 7 O 3.119734 0.000000 8 O 2.641617 2.241243 0.000000 9 H 3.530060 2.289263 0.976570 0.000000 10 C 9.634714 6.999000 7.346418 6.380826 0.000000 11 H 9.962376 7.522859 7.560448 6.583883 1.086558 12 H 10.175006 7.391478 7.882775 6.934276 1.091617 13 H 10.021740 7.391431 7.882768 6.934283 1.091616 14 O 7.393455 5.023125 4.994406 4.019019 2.422246 15 O 7.881004 4.991516 5.888455 5.015165 2.373066 16 H 6.932171 4.016063 5.014558 4.187024 3.211628 11 12 13 14 15 11 H 0.000000 12 H 1.785572 0.000000 13 H 1.785573 1.759125 0.000000 14 O 2.582535 3.119724 3.119734 0.000000 15 O 3.294429 2.641619 2.641611 2.241250 0.000000 16 H 4.011447 3.530074 3.530077 2.289314 0.976576 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6479096 0.3906065 0.3669946 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 328.2176208376 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.92D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001609 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000230 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342447300 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002135422 -0.000001118 0.008719155 2 6 -0.002137906 0.000000800 -0.008725732 3 6 0.000143399 -0.000000332 -0.000707370 4 1 -0.000016183 -0.000000037 -0.000093782 5 1 -0.000004640 -0.000015015 -0.000069328 6 1 -0.000004643 0.000014955 -0.000069529 7 8 0.002576455 -0.000000316 0.004924780 8 8 0.000171738 -0.000000357 -0.002094845 9 1 -0.000767049 0.000000304 0.005651429 10 6 -0.000143451 0.000000405 0.000707340 11 1 0.000016346 0.000000023 0.000093912 12 1 0.000004736 -0.000014935 0.000069495 13 1 0.000004729 0.000014958 0.000069275 14 8 -0.002574111 0.000000249 -0.004914745 15 8 -0.000166100 -0.000000318 0.002095894 16 1 0.000761259 0.000000734 -0.005655950 ------------------------------------------------------------------- Cartesian Forces: Max 0.008725732 RMS 0.002491569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005598307 RMS 0.001247873 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00580 0.00744 0.00744 0.01708 0.02738 Eigenvalues --- 0.02763 0.03134 0.03582 0.03796 0.03960 Eigenvalues --- 0.07002 0.07215 0.07447 0.07452 0.07552 Eigenvalues --- 0.07574 0.11669 0.11853 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22451 Eigenvalues --- 0.23824 0.26752 0.30469 0.33050 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42075 0.45076 0.53239 0.62270 0.86525 Eigenvalues --- 0.898301000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67968152D-04 EMin= 5.80200855D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00947561 RMS(Int)= 0.00002429 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.69740 -0.00560 0.00000 0.00000 0.00000 11.69740 R2 2.83926 -0.00094 0.00000 0.00000 0.00000 2.83926 R3 2.28467 -0.00360 0.00000 -0.00670 -0.00669 2.27798 R4 2.56357 -0.00115 0.00000 -0.00332 -0.00331 2.56026 R5 2.83925 -0.00094 0.00000 0.00000 0.00000 2.83926 R6 2.28469 -0.00361 0.00000 -0.00671 -0.00670 2.27799 R7 2.56356 -0.00114 0.00000 -0.00330 -0.00330 2.56026 R8 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.58926 0.00220 0.00000 0.04655 0.04656 7.63582 R12 1.84545 -0.00338 0.00000 -0.01053 -0.01052 1.83493 R13 7.59484 0.00220 0.00000 0.04681 0.04682 7.64167 R14 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06285 R17 1.84546 -0.00338 0.00000 -0.01054 -0.01053 1.83493 A1 2.20347 -0.00029 0.00000 -0.00619 -0.00619 2.19729 A2 1.95652 -0.00054 0.00000 -0.00632 -0.00631 1.95022 A3 2.12319 0.00083 0.00000 0.01251 0.01250 2.13568 A4 2.20348 -0.00029 0.00000 -0.00619 -0.00619 2.19729 A5 1.95653 -0.00054 0.00000 -0.00631 -0.00631 1.95023 A6 2.12318 0.00083 0.00000 0.01251 0.01249 2.13567 A7 1.91311 -0.00011 0.00000 -0.00002 -0.00002 1.91309 A8 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91631 A9 1.91631 -0.00006 0.00000 0.00000 0.00000 1.91631 A10 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A11 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33583 -0.00046 0.00000 0.00111 0.00111 2.33694 A14 1.87893 -0.00120 0.00000 -0.00680 -0.00680 1.87214 A15 1.91311 -0.00011 0.00000 -0.00002 -0.00002 1.91310 A16 1.91631 -0.00006 0.00000 0.00000 0.00000 1.91631 A17 1.91631 -0.00006 0.00000 -0.00000 -0.00000 1.91631 A18 1.92197 0.00008 0.00000 -0.00000 -0.00000 1.92197 A19 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33465 -0.00046 0.00000 0.00104 0.00104 2.33569 A22 1.87897 -0.00120 0.00000 -0.00681 -0.00680 1.87217 A23 3.08670 0.00083 0.00000 -0.00681 -0.00681 3.07989 A24 3.08812 0.00083 0.00000 -0.00675 -0.00674 3.08138 A25 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 A26 3.14172 -0.00000 0.00000 -0.00003 -0.00003 3.14169 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11341 -0.00001 0.00000 -0.00002 -0.00002 2.11339 D3 -2.11344 0.00001 0.00000 -0.00001 -0.00001 -2.11345 D4 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.02817 -0.00001 0.00000 -0.00000 -0.00000 -1.02818 D6 1.02816 0.00001 0.00000 0.00002 0.00002 1.02817 D7 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D9 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14156 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.11344 -0.00001 0.00000 0.00000 0.00000 2.11344 D13 -2.11342 0.00001 0.00000 0.00002 0.00002 -2.11340 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02816 -0.00001 0.00000 -0.00002 -0.00002 -1.02818 D16 1.02817 0.00001 0.00000 0.00000 0.00000 1.02817 D17 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14156 D18 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 D19 -3.14159 -0.00000 0.00000 0.00002 0.00002 -3.14157 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D22 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00003 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.034601 0.001800 NO RMS Displacement 0.009482 0.001200 NO Predicted change in Energy=-1.849494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137126 0.000007 -1.242055 2 6 0 0.137830 -0.000030 4.941835 3 6 0 0.117591 0.000032 6.444169 4 1 0 -0.910750 0.000065 6.795055 5 1 0 0.642927 -0.879529 6.821025 6 1 0 0.642957 0.879605 6.820955 7 8 0 -0.829089 -0.000020 4.221976 8 8 0 1.402945 -0.000066 4.457015 9 1 0 1.340245 -0.000082 3.488037 10 6 0 -0.118966 0.000029 -2.744418 11 1 0 0.908890 0.000062 -3.096727 12 1 0 -0.644813 -0.879546 -3.120528 13 1 0 -0.644860 0.879587 -3.120499 14 8 0 0.830788 -0.000007 -0.523539 15 8 0 -1.401575 -0.000033 -0.755499 16 1 0 -1.337574 -0.000073 0.213394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.189999 0.000000 3 C 7.690443 1.502470 0.000000 4 H 8.074257 2.129306 1.086558 0.000000 5 H 8.148332 2.135414 1.091615 1.785573 0.000000 6 H 8.148273 2.135417 1.091616 1.785572 1.759133 7 O 5.507671 1.205458 2.415439 2.574375 3.113747 8 O 5.903491 1.354831 2.366625 3.289319 2.634317 9 H 4.955441 1.886619 3.199000 4.000419 3.516886 10 C 1.502473 7.690542 9.191631 9.572276 9.635964 11 H 2.129309 8.075457 9.573654 10.057755 9.960232 12 H 2.135420 8.147869 9.635265 9.958073 10.024607 13 H 2.135418 8.147856 9.635239 9.958036 10.177759 14 O 1.205456 5.509129 7.004113 7.522950 7.399423 15 O 1.354831 5.901642 7.358198 7.566490 7.896658 16 H 1.886639 4.953278 6.398442 6.595486 6.953891 6 7 8 9 10 6 H 0.000000 7 O 3.113736 0.000000 8 O 2.634315 2.244375 0.000000 9 H 3.516874 2.290126 0.971004 0.000000 10 C 9.635899 7.002494 7.360492 6.400999 0.000000 11 H 9.960158 7.522233 7.569882 6.598877 1.086558 12 H 10.177723 7.397289 7.898477 6.956079 1.091616 13 H 10.024519 7.397269 7.898482 6.956092 1.091615 14 O 7.399364 5.027435 5.013310 4.043796 2.415438 15 O 7.896615 5.010289 5.919090 5.052245 2.366619 16 H 6.953862 4.040703 5.051610 4.230130 3.199010 11 12 13 14 15 11 H 0.000000 12 H 1.785572 0.000000 13 H 1.785573 1.759133 0.000000 14 O 2.574373 3.113734 3.113748 0.000000 15 O 3.289316 2.634311 2.634307 2.244382 0.000000 16 H 4.000438 3.516878 3.516888 2.290167 0.971005 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6325201 0.3896738 0.3661063 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 328.4098761082 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.95D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001990 0.000008 -0.000001 Rot= 1.000000 -0.000000 -0.000289 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342632748 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000068518 -0.000004282 0.001200614 2 6 -0.000069207 0.000004068 -0.001201370 3 6 -0.000001153 -0.000001303 -0.000006480 4 1 0.000000288 -0.000000133 0.000000292 5 1 0.000000568 -0.000000068 0.000001851 6 1 0.000000560 -0.000000106 0.000000976 7 8 0.000013107 -0.000001382 0.000034395 8 8 0.000009449 -0.000000872 -0.000009807 9 1 -0.000006823 -0.000000203 0.000030184 10 6 0.000001317 0.000001467 0.000006492 11 1 -0.000000303 0.000000125 -0.000000253 12 1 -0.000000568 0.000000080 -0.000000928 13 1 -0.000000571 0.000000074 -0.000001868 14 8 -0.000013521 0.000001354 -0.000034346 15 8 -0.000009292 0.000000726 0.000008757 16 1 0.000007631 0.000000455 -0.000028509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201370 RMS 0.000245768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867683 RMS 0.000126128 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 84 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.31D-02 DXNew= 3.8590D-01 2.1940D-01 Trust test= 1.00D+00 RLast= 7.31D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00583 0.00744 0.00744 0.01710 0.02748 Eigenvalues --- 0.02769 0.03153 0.03583 0.03803 0.03961 Eigenvalues --- 0.07012 0.07236 0.07448 0.07452 0.07552 Eigenvalues --- 0.07575 0.11661 0.11853 0.14866 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22448 Eigenvalues --- 0.23834 0.26761 0.30466 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42038 0.45081 0.53274 0.62263 0.86528 Eigenvalues --- 0.898321000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.83164268D-03 Quartic linear search produced a step of 0.00586. Iteration 1 RMS(Cart)= 0.00004711 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.69740 -0.00087 0.00000 0.00000 0.00000 11.69740 R2 2.83926 -0.00000 0.00000 0.00001 0.00001 2.83927 R3 2.27798 -0.00012 -0.00004 -0.00000 -0.00004 2.27794 R4 2.56026 -0.00005 -0.00002 0.00001 -0.00001 2.56025 R5 2.83926 -0.00000 0.00000 0.00001 0.00001 2.83927 R6 2.27799 -0.00012 -0.00004 -0.00000 -0.00004 2.27795 R7 2.56026 -0.00005 -0.00002 0.00001 -0.00001 2.56025 R8 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.63582 -0.00014 0.00027 -0.00004 0.00024 7.63606 R12 1.83493 -0.00017 -0.00006 0.00001 -0.00005 1.83488 R13 7.64167 -0.00014 0.00027 -0.00003 0.00024 7.64191 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06285 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83493 -0.00017 -0.00006 0.00001 -0.00005 1.83488 A1 2.19729 -0.00010 -0.00004 -0.00001 -0.00005 2.19724 A2 1.95022 -0.00010 -0.00004 -0.00000 -0.00004 1.95017 A3 2.13568 0.00019 0.00007 0.00002 0.00009 2.13577 A4 2.19729 -0.00010 -0.00004 -0.00001 -0.00005 2.19724 A5 1.95023 -0.00010 -0.00004 -0.00001 -0.00004 1.95018 A6 2.13567 0.00019 0.00007 0.00002 0.00009 2.13576 A7 1.91309 0.00000 -0.00000 0.00000 0.00000 1.91310 A8 1.91631 0.00000 -0.00000 0.00001 0.00001 1.91632 A9 1.91631 0.00000 0.00000 0.00001 0.00001 1.91632 A10 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92197 A11 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33694 -0.00000 0.00001 -0.00011 -0.00010 2.33684 A14 1.87214 -0.00010 -0.00004 0.00001 -0.00003 1.87211 A15 1.91310 0.00000 -0.00000 0.00000 0.00000 1.91310 A16 1.91631 0.00000 0.00000 0.00001 0.00001 1.91632 A17 1.91631 0.00000 -0.00000 0.00001 0.00001 1.91632 A18 1.92197 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A19 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33569 -0.00000 0.00001 -0.00010 -0.00010 2.33560 A22 1.87217 -0.00011 -0.00004 0.00001 -0.00003 1.87213 A23 3.07989 -0.00009 -0.00004 0.00007 0.00003 3.07992 A24 3.08138 -0.00008 -0.00004 0.00008 0.00004 3.08142 A25 3.14156 -0.00000 0.00000 0.00001 0.00001 3.14156 A26 3.14169 -0.00000 -0.00000 -0.00002 -0.00002 3.14167 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11339 0.00000 -0.00000 0.00001 0.00001 2.11340 D3 -2.11345 0.00000 -0.00000 0.00001 0.00001 -2.11344 D4 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02818 -0.00000 -0.00000 -0.00001 -0.00001 -1.02819 D6 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02816 D7 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D9 3.14156 0.00000 -0.00000 0.00002 0.00002 3.14158 D10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11344 -0.00000 0.00000 -0.00001 -0.00001 2.11343 D13 -2.11340 -0.00000 0.00000 -0.00001 -0.00001 -2.11341 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02818 0.00000 -0.00000 0.00001 0.00001 -1.02817 D16 1.02817 0.00000 0.00000 0.00001 0.00001 1.02818 D17 3.14156 0.00000 -0.00000 0.00001 0.00001 3.14157 D18 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 -3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 D22 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00002 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-6.287896D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.19 -DE/DX = -0.0009 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2055 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3548 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2055 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3548 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.0407 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.971 -DE/DX = -0.0002 ! ! R13 R(9,14) 4.0438 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.971 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8952 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7391 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3657 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8954 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7397 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3648 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6123 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7965 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7967 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1207 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1206 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.365 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.8965 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2657 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6123 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7967 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7966 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1206 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1207 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.365 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8254 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2673 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4646 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5499 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.998 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0055 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0017 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0882 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0917 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9999 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9101 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.91 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0003 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0016 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9983 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0913 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0887 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0003 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9103 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9097 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9982 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9986 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0025 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00923454 RMS(Int)= 0.00365788 Iteration 2 RMS(Cart)= 0.00002743 RMS(Int)= 0.00365786 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365786 Iteration 1 RMS(Cart)= 0.00249469 RMS(Int)= 0.00099050 Iteration 2 RMS(Cart)= 0.00067521 RMS(Int)= 0.00108392 Iteration 3 RMS(Cart)= 0.00018288 RMS(Int)= 0.00113758 Iteration 4 RMS(Cart)= 0.00004954 RMS(Int)= 0.00115380 Iteration 5 RMS(Cart)= 0.00001342 RMS(Int)= 0.00115831 Iteration 6 RMS(Cart)= 0.00000364 RMS(Int)= 0.00115954 Iteration 7 RMS(Cart)= 0.00000099 RMS(Int)= 0.00115988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.133887 -0.000004 -1.257213 2 6 0 0.134585 -0.000016 4.956990 3 6 0 0.119096 0.000025 6.459386 4 1 0 -0.908130 0.000046 6.813525 5 1 0 0.645626 -0.879534 6.834577 6 1 0 0.645645 0.879593 6.834529 7 8 0 -0.832921 -0.000011 4.232057 8 8 0 1.396757 -0.000051 4.459635 9 1 0 1.330980 -0.000066 3.485312 10 6 0 -0.120469 0.000024 -2.759632 11 1 0 0.906268 0.000052 -3.115187 12 1 0 -0.647505 -0.879545 -3.134090 13 1 0 -0.647544 0.879583 -3.134058 14 8 0 0.834612 -0.000016 -0.533624 15 8 0 -1.395385 -0.000025 -0.758127 16 1 0 -1.328309 -0.000055 0.216113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.219999 0.000000 3 C 7.720744 1.502476 0.000000 4 H 8.107790 2.129314 1.086558 0.000000 5 H 8.176691 2.135427 1.091617 1.785571 0.000000 6 H 8.176653 2.135427 1.091617 1.785570 1.759128 7 O 5.533600 1.208965 2.422258 2.582564 3.119739 8 O 5.918210 1.356628 2.373062 3.294435 2.641598 9 H 4.963605 1.896628 3.211507 4.011311 3.529979 10 C 1.502479 7.720836 9.222130 9.605506 9.664852 11 H 2.129317 8.108978 9.606877 10.093134 9.991967 12 H 2.135430 8.176234 9.664166 9.989827 10.052189 13 H 2.135431 8.176214 9.664136 9.989789 10.204924 14 O 1.208954 5.535059 7.029520 7.551010 7.422914 15 O 1.356637 5.916364 7.374696 7.587313 7.911284 16 H 1.896664 4.961448 6.408856 6.610778 6.962325 6 7 8 9 10 6 H 0.000000 7 O 3.119731 0.000000 8 O 2.641603 2.241261 0.000000 9 H 3.529978 2.289125 0.976540 0.000000 10 C 9.664807 7.027894 7.376977 6.411398 0.000000 11 H 9.991915 7.550282 7.590685 6.614149 1.086558 12 H 10.204909 7.420786 7.913101 6.964508 1.091617 13 H 10.052118 7.420761 7.913096 6.964510 1.091617 14 O 7.422878 5.048998 5.024803 4.049473 2.422249 15 O 7.911255 5.021782 5.917862 5.043792 2.373064 16 H 6.962306 4.046382 5.043160 4.214200 3.211532 11 12 13 14 15 11 H 0.000000 12 H 1.785570 0.000000 13 H 1.785571 1.759128 0.000000 14 O 2.582557 3.119721 3.119733 0.000000 15 O 3.294440 2.641605 2.641595 2.241268 0.000000 16 H 4.011346 3.529994 3.529993 2.289177 0.976546 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6475404 0.3871920 0.3639773 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 327.7986240207 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 4.97D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001617 -0.000001 -0.000002 Rot= 1.000000 0.000001 0.000231 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342383335 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002135207 -0.000001077 0.008678258 2 6 -0.002137906 0.000000824 -0.008685284 3 6 0.000143235 -0.000000359 -0.000707152 4 1 -0.000016100 -0.000000029 -0.000093648 5 1 -0.000004595 -0.000015005 -0.000069288 6 1 -0.000004596 0.000014965 -0.000069483 7 8 0.002576192 -0.000000265 0.004926857 8 8 0.000175032 -0.000000169 -0.002094745 9 1 -0.000769185 0.000000037 0.005647564 10 6 -0.000143268 0.000000361 0.000707215 11 1 0.000016267 0.000000020 0.000093791 12 1 0.000004684 -0.000014931 0.000069432 13 1 0.000004686 0.000014958 0.000069226 14 8 -0.002573661 0.000000335 -0.004916170 15 8 -0.000169158 -0.000000109 0.002095860 16 1 0.000763165 0.000000445 -0.005652430 ------------------------------------------------------------------- Cartesian Forces: Max 0.008685284 RMS 0.002485448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005566331 RMS 0.001244853 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00578 0.00744 0.00744 0.01705 0.02738 Eigenvalues --- 0.02766 0.03143 0.03582 0.03799 0.03960 Eigenvalues --- 0.06999 0.07220 0.07447 0.07452 0.07552 Eigenvalues --- 0.07574 0.11657 0.11853 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22449 Eigenvalues --- 0.23828 0.26754 0.30465 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42053 0.45076 0.53245 0.62274 0.86482 Eigenvalues --- 0.898351000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67518354D-04 EMin= 5.77797798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00932355 RMS(Int)= 0.00002358 Iteration 2 RMS(Cart)= 0.00003176 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.75409 -0.00557 0.00000 0.00000 0.00000 11.75410 R2 2.83927 -0.00094 0.00000 -0.00000 -0.00000 2.83927 R3 2.28459 -0.00360 0.00000 -0.00670 -0.00669 2.27790 R4 2.56367 -0.00114 0.00000 -0.00330 -0.00330 2.56037 R5 2.83927 -0.00094 0.00000 -0.00000 -0.00000 2.83927 R6 2.28461 -0.00361 0.00000 -0.00671 -0.00671 2.27791 R7 2.56366 -0.00114 0.00000 -0.00329 -0.00329 2.56037 R8 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.64655 0.00221 0.00000 0.04636 0.04637 7.69293 R12 1.84539 -0.00337 0.00000 -0.01052 -0.01051 1.83488 R13 7.65240 0.00220 0.00000 0.04662 0.04663 7.69902 R14 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84540 -0.00338 0.00000 -0.01053 -0.01052 1.83488 A1 2.20352 -0.00029 0.00000 -0.00619 -0.00618 2.19734 A2 1.95646 -0.00054 0.00000 -0.00631 -0.00630 1.95016 A3 2.12320 0.00082 0.00000 0.01250 0.01248 2.13569 A4 2.20353 -0.00029 0.00000 -0.00619 -0.00618 2.19734 A5 1.95647 -0.00054 0.00000 -0.00631 -0.00630 1.95017 A6 2.12319 0.00083 0.00000 0.01250 0.01248 2.13567 A7 1.91310 -0.00011 0.00000 -0.00001 -0.00001 1.91308 A8 1.91632 -0.00006 0.00000 0.00000 0.00000 1.91632 A9 1.91632 -0.00006 0.00000 0.00000 0.00000 1.91632 A10 1.92197 0.00008 0.00000 0.00000 0.00000 1.92197 A11 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33657 -0.00046 0.00000 0.00082 0.00082 2.33740 A14 1.87875 -0.00120 0.00000 -0.00680 -0.00680 1.87196 A15 1.91310 -0.00011 0.00000 -0.00001 -0.00001 1.91308 A16 1.91632 -0.00006 0.00000 0.00000 0.00000 1.91632 A17 1.91632 -0.00006 0.00000 0.00000 0.00000 1.91632 A18 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A19 1.92196 0.00008 0.00000 0.00000 0.00000 1.92196 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33534 -0.00047 0.00000 0.00076 0.00076 2.33610 A22 1.87879 -0.00119 0.00000 -0.00681 -0.00680 1.87199 A23 3.08612 0.00083 0.00000 -0.00652 -0.00651 3.07960 A24 3.08760 0.00083 0.00000 -0.00645 -0.00644 3.08116 A25 3.14156 0.00000 0.00000 0.00004 0.00004 3.14160 A26 3.14167 -0.00000 0.00000 -0.00005 -0.00005 3.14161 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11340 -0.00001 0.00000 -0.00002 -0.00002 2.11338 D3 -2.11344 0.00001 0.00000 -0.00000 -0.00000 -2.11345 D4 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.02819 -0.00001 0.00000 -0.00000 -0.00000 -1.02819 D6 1.02816 0.00001 0.00000 0.00001 0.00001 1.02817 D7 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00003 D9 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D10 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.11343 -0.00001 0.00000 0.00000 0.00000 2.11344 D13 -2.11341 0.00001 0.00000 0.00002 0.00002 -2.11339 D14 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02817 -0.00001 0.00000 -0.00001 -0.00001 -1.02818 D16 1.02818 0.00001 0.00000 0.00000 0.00000 1.02818 D17 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D18 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 D19 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D20 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D22 -0.00002 0.00000 0.00000 0.00006 0.00006 0.00003 Item Value Threshold Converged? Maximum Force 0.003237 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.034317 0.001800 NO RMS Displacement 0.009329 0.001200 NO Predicted change in Energy=-1.847169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138783 0.000008 -1.257000 2 6 0 0.139520 -0.000018 4.956770 3 6 0 0.118762 0.000006 6.459102 4 1 0 -0.909705 0.000003 6.809622 5 1 0 0.643982 -0.879550 6.836129 6 1 0 0.643967 0.879583 6.836103 7 8 0 -0.827078 -0.000016 4.236550 8 8 0 1.404884 -0.000016 4.472438 9 1 0 1.342400 -0.000009 3.503472 10 6 0 -0.120192 0.000005 -2.759364 11 1 0 0.907769 0.000006 -3.111366 12 1 0 -0.645944 -0.879564 -3.135621 13 1 0 -0.645950 0.879569 -3.135622 14 8 0 0.828852 -0.000020 -0.538180 15 8 0 -1.403454 0.000014 -0.770857 16 1 0 -1.339610 -0.000001 0.198020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.219999 0.000000 3 C 7.720399 1.502476 0.000000 4 H 8.103376 2.129303 1.086558 0.000000 5 H 8.178331 2.135428 1.091616 1.785570 0.000000 6 H 8.178305 2.135429 1.091616 1.785570 1.759134 7 O 5.536501 1.205416 2.415440 2.574398 3.113746 8 O 5.933748 1.354889 2.366632 3.289339 2.634310 9 H 4.985579 1.886530 3.198912 4.000325 3.516814 10 C 1.502479 7.720504 9.221563 9.601501 9.665975 11 H 2.129306 8.104630 9.602937 10.086090 9.989788 12 H 2.135433 8.177856 9.665253 9.987545 10.054835 13 H 2.135431 8.177863 9.665255 9.987546 10.207559 14 O 1.205413 5.538019 7.033220 7.550680 7.428875 15 O 1.354890 5.931819 7.388468 7.596542 7.926656 16 H 1.886550 4.983325 6.428685 6.625563 6.983748 6 7 8 9 10 6 H 0.000000 7 O 3.113734 0.000000 8 O 2.634312 2.244392 0.000000 9 H 3.516805 2.289986 0.970978 0.000000 10 C 9.665950 7.031537 7.390860 6.431352 0.000000 11 H 9.989764 7.549938 7.600079 6.629102 1.086558 12 H 10.207533 7.426662 7.928559 6.986035 1.091616 13 H 10.054809 7.426668 7.928566 6.986041 1.091616 14 O 7.428858 5.053726 5.043620 4.074148 2.415439 15 O 7.926627 5.040470 5.948017 5.080316 2.366627 16 H 6.983723 4.070923 5.079655 4.256664 3.198922 11 12 13 14 15 11 H 0.000000 12 H 1.785569 0.000000 13 H 1.785570 1.759133 0.000000 14 O 2.574396 3.113731 3.113748 0.000000 15 O 3.289336 2.634309 2.634301 2.244400 0.000000 16 H 4.000344 3.516811 3.516814 2.290026 0.970979 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6322312 0.3862742 0.3631027 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 327.9931205924 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.00D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001922 0.000011 -0.000001 Rot= 1.000000 -0.000000 -0.000279 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342568537 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063607 -0.000003687 0.001161920 2 6 -0.000064293 0.000003351 -0.001162591 3 6 -0.000000958 -0.000001118 -0.000005317 4 1 0.000000243 -0.000000109 0.000000246 5 1 0.000000473 -0.000000059 0.000001511 6 1 0.000000464 -0.000000089 0.000000773 7 8 0.000010951 -0.000001072 0.000031898 8 8 0.000007406 -0.000000578 -0.000007944 9 1 -0.000005560 -0.000000329 0.000028216 10 6 0.000001105 0.000001146 0.000005380 11 1 -0.000000257 0.000000105 -0.000000213 12 1 -0.000000481 0.000000076 -0.000000751 13 1 -0.000000475 0.000000072 -0.000001527 14 8 -0.000011246 0.000001280 -0.000031865 15 8 -0.000007251 0.000000873 0.000007093 16 1 0.000006270 0.000000137 -0.000026829 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162591 RMS 0.000237787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839960 RMS 0.000122070 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 85 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 3.8590D-01 2.1846D-01 Trust test= 1.00D+00 RLast= 7.28D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00581 0.00744 0.00744 0.01708 0.02748 Eigenvalues --- 0.02771 0.03160 0.03583 0.03805 0.03961 Eigenvalues --- 0.07009 0.07241 0.07448 0.07452 0.07552 Eigenvalues --- 0.07576 0.11651 0.11853 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22446 Eigenvalues --- 0.23837 0.26763 0.30463 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42020 0.45080 0.53278 0.62268 0.86493 Eigenvalues --- 0.898371000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.80588037D-03 Quartic linear search produced a step of 0.00566. Iteration 1 RMS(Cart)= 0.00004112 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.75410 -0.00084 0.00000 0.00000 0.00000 11.75410 R2 2.83927 -0.00000 -0.00000 0.00001 0.00001 2.83929 R3 2.27790 -0.00011 -0.00004 0.00000 -0.00004 2.27787 R4 2.56037 -0.00005 -0.00002 0.00000 -0.00002 2.56036 R5 2.83927 -0.00000 -0.00000 0.00001 0.00001 2.83928 R6 2.27791 -0.00012 -0.00004 0.00000 -0.00004 2.27787 R7 2.56037 -0.00005 -0.00002 0.00000 -0.00001 2.56036 R8 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.69293 -0.00014 0.00026 -0.00002 0.00024 7.69317 R12 1.83488 -0.00016 -0.00006 0.00001 -0.00005 1.83483 R13 7.69902 -0.00014 0.00026 -0.00001 0.00025 7.69927 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83488 -0.00016 -0.00006 0.00001 -0.00005 1.83483 A1 2.19734 -0.00009 -0.00004 -0.00001 -0.00005 2.19729 A2 1.95016 -0.00009 -0.00004 -0.00001 -0.00004 1.95012 A3 2.13569 0.00019 0.00007 0.00002 0.00009 2.13578 A4 2.19734 -0.00009 -0.00004 -0.00001 -0.00005 2.19729 A5 1.95017 -0.00009 -0.00004 -0.00001 -0.00004 1.95013 A6 2.13567 0.00019 0.00007 0.00002 0.00009 2.13576 A7 1.91308 0.00000 -0.00000 0.00000 0.00000 1.91309 A8 1.91632 0.00000 0.00000 0.00001 0.00001 1.91633 A9 1.91632 0.00000 0.00000 0.00001 0.00001 1.91633 A10 1.92197 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A11 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33740 -0.00000 0.00000 -0.00009 -0.00008 2.33731 A14 1.87196 -0.00010 -0.00004 0.00001 -0.00002 1.87193 A15 1.91308 0.00000 -0.00000 0.00000 0.00000 1.91309 A16 1.91632 0.00000 0.00000 0.00001 0.00001 1.91633 A17 1.91632 0.00000 0.00000 0.00001 0.00001 1.91633 A18 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A19 1.92196 -0.00000 0.00000 -0.00000 -0.00000 1.92196 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33610 -0.00000 0.00000 -0.00008 -0.00008 2.33602 A22 1.87199 -0.00010 -0.00004 0.00001 -0.00003 1.87196 A23 3.07960 -0.00008 -0.00004 0.00005 0.00001 3.07962 A24 3.08116 -0.00008 -0.00004 0.00006 0.00002 3.08118 A25 3.14160 -0.00000 0.00000 0.00000 0.00000 3.14160 A26 3.14161 -0.00000 -0.00000 -0.00001 -0.00001 3.14160 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11338 0.00000 -0.00000 0.00001 0.00001 2.11339 D3 -2.11345 0.00000 -0.00000 0.00001 0.00001 -2.11344 D4 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02819 -0.00000 -0.00000 -0.00001 -0.00001 -1.02820 D6 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02816 D7 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D9 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14159 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11344 -0.00000 0.00000 -0.00001 -0.00001 2.11343 D13 -2.11339 -0.00000 0.00000 -0.00001 -0.00001 -2.11340 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02818 0.00000 -0.00000 0.00001 0.00001 -1.02817 D16 1.02818 0.00000 0.00000 0.00001 0.00001 1.02819 D17 3.14157 0.00000 -0.00000 0.00001 0.00001 3.14158 D18 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D19 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D22 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-5.666918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.22 -DE/DX = -0.0008 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2054 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3549 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2054 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3549 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.0709 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.971 -DE/DX = -0.0002 ! ! R13 R(9,14) 4.0741 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.971 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.8983 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7359 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3658 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.8985 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7365 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.365 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6116 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7971 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7973 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1205 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1204 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.365 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9229 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2552 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6116 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7973 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7972 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1203 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1205 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.365 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8487 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2569 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4482 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5373 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0005 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0012 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0018 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0877 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0915 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9997 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9108 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.91 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9996 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.002 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9989 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.091 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0883 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9103 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9104 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9986 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9986 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0005 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00924549 RMS(Int)= 0.00365709 Iteration 2 RMS(Cart)= 0.00002763 RMS(Int)= 0.00365707 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365707 Iteration 1 RMS(Cart)= 0.00249655 RMS(Int)= 0.00098987 Iteration 2 RMS(Cart)= 0.00067543 RMS(Int)= 0.00108321 Iteration 3 RMS(Cart)= 0.00018286 RMS(Int)= 0.00113679 Iteration 4 RMS(Cart)= 0.00004952 RMS(Int)= 0.00115299 Iteration 5 RMS(Cart)= 0.00001341 RMS(Int)= 0.00115749 Iteration 6 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115872 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.135541 -0.000002 -1.272160 2 6 0 0.136272 -0.000006 4.971926 3 6 0 0.120281 0.000001 6.474324 4 1 0 -0.907068 -0.000011 6.828108 5 1 0 0.646700 -0.879554 6.849681 6 1 0 0.646675 0.879575 6.849672 7 8 0 -0.830923 -0.000008 4.246644 8 8 0 1.398687 -0.000003 4.475047 9 1 0 1.333120 0.000001 3.500739 10 6 0 -0.121709 0.000001 -2.774581 11 1 0 0.905130 -0.000000 -3.129842 12 1 0 -0.648656 -0.879562 -3.149179 13 1 0 -0.648654 0.879567 -3.149177 14 8 0 0.832689 -0.000027 -0.548279 15 8 0 -1.397254 0.000020 -0.773475 16 1 0 -1.330331 0.000010 0.200748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.249999 0.000000 3 C 7.750706 1.502482 0.000000 4 H 8.136927 2.129311 1.086558 0.000000 5 H 8.206693 2.135440 1.091617 1.785569 0.000000 6 H 8.206684 2.135440 1.091617 1.785568 1.759129 7 O 5.562441 1.208925 2.422260 2.582586 3.119739 8 O 5.948465 1.356680 2.373063 3.294450 2.641586 9 H 4.993748 1.896534 3.211415 4.011213 3.529902 10 C 1.502486 7.750802 9.252070 9.634751 9.694870 11 H 2.129314 8.138169 9.636181 10.121503 10.021541 12 H 2.135443 8.206222 9.694158 10.019313 10.082418 13 H 2.135444 8.206222 9.694156 10.019313 10.234726 14 O 1.208914 5.563961 7.058645 7.578775 7.452380 15 O 1.356689 5.946540 7.404964 7.617371 7.941278 16 H 1.896571 4.991500 6.439101 6.640862 6.992181 6 7 8 9 10 6 H 0.000000 7 O 3.119730 0.000000 8 O 2.641594 2.241278 0.000000 9 H 3.529902 2.288986 0.976512 0.000000 10 C 9.694860 7.056954 7.407342 6.441752 0.000000 11 H 10.021534 7.578023 7.620888 6.644379 1.086558 12 H 10.234719 7.450171 7.943177 6.994460 1.091617 13 H 10.082403 7.450171 7.943176 6.994458 1.091617 14 O 7.452380 5.075322 5.055112 4.079825 2.422251 15 O 7.941261 5.051963 5.946786 5.071868 2.373066 16 H 6.992165 4.076602 5.071210 4.240744 3.211441 11 12 13 14 15 11 H 0.000000 12 H 1.785568 0.000000 13 H 1.785569 1.759129 0.000000 14 O 2.582579 3.119719 3.119733 0.000000 15 O 3.294455 2.641597 2.641584 2.241285 0.000000 16 H 4.011248 3.529921 3.529915 2.289039 0.976518 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6472556 0.3838247 0.3609990 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 327.3842319043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.02D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001617 -0.000001 -0.000002 Rot= 1.000000 0.000000 0.000232 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342321336 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002133928 -0.000000759 0.008640355 2 6 -0.002136713 0.000000635 -0.008647573 3 6 0.000143234 -0.000000268 -0.000706359 4 1 -0.000016061 -0.000000018 -0.000093610 5 1 -0.000004624 -0.000015008 -0.000069448 6 1 -0.000004624 0.000014982 -0.000069585 7 8 0.002575835 -0.000000158 0.004927710 8 8 0.000176374 0.000000039 -0.002094298 9 1 -0.000769903 -0.000000209 0.005644452 10 6 -0.000143287 0.000000206 0.000706434 11 1 0.000016236 0.000000017 0.000093756 12 1 0.000004711 -0.000014934 0.000069522 13 1 0.000004721 0.000014969 0.000069383 14 8 -0.002573130 0.000000332 -0.004916567 15 8 -0.000170255 0.000000097 0.002095543 16 1 0.000763557 0.000000077 -0.005649713 ------------------------------------------------------------------- Cartesian Forces: Max 0.008647573 RMS 0.002479651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537189 RMS 0.001242014 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00744 0.00744 0.01702 0.02738 Eigenvalues --- 0.02768 0.03151 0.03582 0.03800 0.03960 Eigenvalues --- 0.06996 0.07225 0.07447 0.07452 0.07552 Eigenvalues --- 0.07574 0.11648 0.11853 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22448 Eigenvalues --- 0.23831 0.26756 0.30462 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42035 0.45076 0.53249 0.62279 0.86447 Eigenvalues --- 0.898401000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.67178911D-04 EMin= 5.75253355D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920894 RMS(Int)= 0.00002305 Iteration 2 RMS(Cart)= 0.00003088 RMS(Int)= 0.00000326 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000326 Iteration 1 RMS(Cart)= 0.00000250 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.81079 -0.00554 0.00000 0.00000 0.00000 11.81079 R2 2.83929 -0.00094 0.00000 -0.00000 -0.00000 2.83928 R3 2.28452 -0.00360 0.00000 -0.00670 -0.00669 2.27783 R4 2.56377 -0.00114 0.00000 -0.00330 -0.00329 2.56048 R5 2.83928 -0.00094 0.00000 -0.00000 -0.00000 2.83928 R6 2.28454 -0.00361 0.00000 -0.00671 -0.00671 2.27783 R7 2.56375 -0.00114 0.00000 -0.00328 -0.00328 2.56048 R8 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.70366 0.00221 0.00000 0.04622 0.04623 7.74989 R12 1.84534 -0.00337 0.00000 -0.01051 -0.01051 1.83484 R13 7.70975 0.00221 0.00000 0.04647 0.04648 7.75623 R14 2.05330 -0.00002 0.00000 0.00000 0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84535 -0.00337 0.00000 -0.01052 -0.01052 1.83484 A1 2.20357 -0.00028 0.00000 -0.00619 -0.00618 2.19739 A2 1.95640 -0.00053 0.00000 -0.00630 -0.00629 1.95011 A3 2.12321 0.00082 0.00000 0.01249 0.01248 2.13569 A4 2.20358 -0.00029 0.00000 -0.00619 -0.00618 2.19740 A5 1.95641 -0.00053 0.00000 -0.00630 -0.00629 1.95012 A6 2.12320 0.00082 0.00000 0.01249 0.01248 2.13567 A7 1.91309 -0.00011 0.00000 -0.00001 -0.00001 1.91307 A8 1.91633 -0.00006 0.00000 0.00000 0.00000 1.91633 A9 1.91633 -0.00006 0.00000 0.00000 0.00000 1.91633 A10 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A11 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33704 -0.00047 0.00000 0.00060 0.00060 2.33764 A14 1.87857 -0.00119 0.00000 -0.00680 -0.00679 1.87178 A15 1.91309 -0.00011 0.00000 -0.00001 -0.00001 1.91307 A16 1.91633 -0.00006 0.00000 0.00000 0.00000 1.91633 A17 1.91633 -0.00006 0.00000 0.00000 0.00000 1.91633 A18 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A19 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33575 -0.00047 0.00000 0.00054 0.00054 2.33629 A22 1.87861 -0.00119 0.00000 -0.00681 -0.00680 1.87181 A23 3.08582 0.00084 0.00000 -0.00629 -0.00629 3.07953 A24 3.08736 0.00084 0.00000 -0.00622 -0.00621 3.08115 A25 3.14160 -0.00000 0.00000 0.00004 0.00004 3.14164 A26 3.14160 0.00000 0.00000 -0.00006 -0.00006 3.14154 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11339 -0.00001 0.00000 -0.00002 -0.00002 2.11337 D3 -2.11344 0.00001 0.00000 -0.00000 -0.00000 -2.11344 D4 3.14158 -0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02820 -0.00001 0.00000 -0.00000 -0.00000 -1.02820 D6 1.02816 0.00001 0.00000 0.00001 0.00001 1.02817 D7 3.14158 -0.00000 0.00000 0.00000 0.00000 3.14158 D8 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00004 D9 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14158 D10 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.11343 -0.00001 0.00000 0.00000 0.00000 2.11343 D13 -2.11340 0.00001 0.00000 0.00002 0.00002 -2.11338 D14 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D15 -1.02817 -0.00001 0.00000 -0.00001 -0.00001 -1.02818 D16 1.02819 0.00001 0.00000 0.00000 0.00000 1.02819 D17 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 D18 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 D19 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14157 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00003 0.00000 0.00000 0.00003 0.00003 0.00006 D22 0.00004 -0.00000 0.00000 0.00005 0.00005 0.00009 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.034102 0.001800 NO RMS Displacement 0.009214 0.001200 NO Predicted change in Energy=-1.845413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140320 0.000010 -1.271951 2 6 0 0.141088 -0.000006 4.971710 3 6 0 0.119963 -0.000021 6.474042 4 1 0 -0.908593 -0.000059 6.824299 5 1 0 0.645107 -0.879573 6.851186 6 1 0 0.645047 0.879560 6.851204 7 8 0 -0.825263 -0.000008 4.251227 8 8 0 1.406649 0.000035 4.487733 9 1 0 1.344281 0.000063 3.518785 10 6 0 -0.121448 -0.000020 -2.774316 11 1 0 0.906582 -0.000050 -3.126115 12 1 0 -0.647145 -0.879583 -3.150665 13 1 0 -0.647108 0.879551 -3.150699 14 8 0 0.827111 -0.000028 -0.552923 15 8 0 -1.405159 0.000060 -0.786088 16 1 0 -1.341374 0.000069 0.182768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.249999 0.000000 3 C 7.750365 1.502480 0.000000 4 H 8.132620 2.129300 1.086558 0.000000 5 H 8.208283 2.135440 1.091616 1.785568 0.000000 6 H 8.208292 2.135441 1.091617 1.785567 1.759134 7 O 5.565487 1.205375 2.415441 2.574421 3.113745 8 O 5.963813 1.354946 2.366640 3.289360 2.634306 9 H 5.015495 1.886443 3.198828 4.000233 3.516746 10 C 1.502484 7.750474 9.251508 9.630836 9.695953 11 H 2.129302 8.133926 9.632330 10.114623 10.019404 12 H 2.135444 8.207798 9.695209 10.017077 10.084986 13 H 2.135444 8.207825 9.695240 10.017119 10.237286 14 O 1.205373 5.567064 7.062457 7.578659 7.458388 15 O 1.354947 5.961805 7.418591 7.626570 7.956463 16 H 1.886462 5.013148 6.458764 6.655617 7.013392 6 7 8 9 10 6 H 0.000000 7 O 3.113733 0.000000 8 O 2.634312 2.244408 0.000000 9 H 3.516740 2.289846 0.970953 0.000000 10 C 9.695969 7.060710 7.421080 6.461539 0.000000 11 H 10.019432 7.577894 7.630252 6.659300 1.086558 12 H 10.237272 7.456098 7.958450 7.015776 1.091617 13 H 10.085024 7.456130 7.958461 7.015778 1.091616 14 O 7.458413 5.080375 5.073862 4.104421 2.415440 15 O 7.956450 5.070585 5.976576 5.107970 2.366636 16 H 7.013373 4.101065 5.107284 4.282727 3.198838 11 12 13 14 15 11 H 0.000000 12 H 1.785567 0.000000 13 H 1.785568 1.759134 0.000000 14 O 2.574419 3.113730 3.113747 0.000000 15 O 3.289358 2.634308 2.634298 2.244415 0.000000 16 H 4.000252 3.516748 3.516745 2.289884 0.970954 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6320104 0.3829205 0.3601368 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 327.5808441797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.04D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001868 0.000012 -0.000001 Rot= 1.000000 -0.000000 -0.000271 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342506363 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058876 -0.000002963 0.001125594 2 6 -0.000059506 0.000002573 -0.001126046 3 6 -0.000000698 -0.000000883 -0.000004031 4 1 0.000000187 -0.000000087 0.000000174 5 1 0.000000362 -0.000000051 0.000001123 6 1 0.000000357 -0.000000071 0.000000540 7 8 0.000009044 -0.000000763 0.000029414 8 8 0.000005131 -0.000000327 -0.000005946 9 1 -0.000003850 -0.000000398 0.000026536 10 6 0.000000807 0.000000810 0.000004074 11 1 -0.000000198 0.000000087 -0.000000150 12 1 -0.000000374 0.000000068 -0.000000529 13 1 -0.000000359 0.000000069 -0.000001129 14 8 -0.000009233 0.000001136 -0.000029511 15 8 -0.000004980 0.000000929 0.000005284 16 1 0.000004433 -0.000000130 -0.000025397 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126046 RMS 0.000230281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000814004 RMS 0.000118273 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 86 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.85D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.26D-02 DXNew= 3.8590D-01 2.1774D-01 Trust test= 1.00D+00 RLast= 7.26D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00578 0.00744 0.00744 0.01705 0.02748 Eigenvalues --- 0.02773 0.03166 0.03583 0.03806 0.03961 Eigenvalues --- 0.07007 0.07246 0.07448 0.07452 0.07552 Eigenvalues --- 0.07576 0.11644 0.11853 0.14867 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22446 Eigenvalues --- 0.23840 0.26764 0.30460 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42008 0.45080 0.53281 0.62272 0.86467 Eigenvalues --- 0.898431000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.77914311D-03 Quartic linear search produced a step of 0.00558. Iteration 1 RMS(Cart)= 0.00004265 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.81079 -0.00081 0.00000 0.00000 0.00000 11.81079 R2 2.83928 -0.00000 -0.00000 0.00001 0.00001 2.83930 R3 2.27783 -0.00011 -0.00004 0.00000 -0.00003 2.27779 R4 2.56048 -0.00005 -0.00002 0.00000 -0.00002 2.56046 R5 2.83928 -0.00000 -0.00000 0.00001 0.00001 2.83929 R6 2.27783 -0.00011 -0.00004 0.00000 -0.00003 2.27779 R7 2.56048 -0.00005 -0.00002 0.00000 -0.00002 2.56046 R8 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.74989 -0.00013 0.00026 0.00001 0.00026 7.75015 R12 1.83484 -0.00016 -0.00006 0.00001 -0.00005 1.83479 R13 7.75623 -0.00013 0.00026 0.00001 0.00027 7.75650 R14 2.05330 -0.00000 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83484 -0.00016 -0.00006 0.00001 -0.00005 1.83479 A1 2.19739 -0.00009 -0.00003 -0.00001 -0.00005 2.19734 A2 1.95011 -0.00009 -0.00004 -0.00001 -0.00004 1.95007 A3 2.13569 0.00018 0.00007 0.00002 0.00009 2.13577 A4 2.19740 -0.00009 -0.00003 -0.00001 -0.00005 2.19735 A5 1.95012 -0.00009 -0.00004 -0.00001 -0.00004 1.95007 A6 2.13567 0.00018 0.00007 0.00002 0.00009 2.13576 A7 1.91307 0.00000 -0.00000 0.00000 0.00000 1.91308 A8 1.91633 0.00000 0.00000 0.00001 0.00001 1.91634 A9 1.91633 0.00000 0.00000 0.00000 0.00000 1.91634 A10 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A11 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33764 -0.00000 0.00000 -0.00005 -0.00005 2.33759 A14 1.87178 -0.00010 -0.00004 0.00002 -0.00002 1.87176 A15 1.91307 0.00000 -0.00000 0.00000 0.00000 1.91308 A16 1.91633 0.00000 0.00000 0.00000 0.00000 1.91634 A17 1.91633 0.00000 0.00000 0.00001 0.00001 1.91634 A18 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A19 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92196 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33629 -0.00000 0.00000 -0.00005 -0.00004 2.33625 A22 1.87181 -0.00010 -0.00004 0.00001 -0.00003 1.87178 A23 3.07953 -0.00008 -0.00004 0.00001 -0.00003 3.07951 A24 3.08115 -0.00008 -0.00003 0.00002 -0.00002 3.08113 A25 3.14164 -0.00000 0.00000 -0.00000 -0.00000 3.14164 A26 3.14154 0.00000 -0.00000 -0.00000 -0.00000 3.14154 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11339 D3 -2.11344 0.00000 -0.00000 0.00001 0.00001 -2.11343 D4 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -1.02820 -0.00000 -0.00000 -0.00001 -0.00001 -1.02820 D6 1.02817 -0.00000 0.00000 -0.00001 -0.00001 1.02816 D7 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00003 D9 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D12 2.11343 -0.00000 0.00000 -0.00001 -0.00001 2.11343 D13 -2.11338 -0.00000 0.00000 -0.00001 -0.00001 -2.11339 D14 -3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02818 0.00000 -0.00000 0.00001 0.00001 -1.02817 D16 1.02819 0.00000 0.00000 0.00001 0.00001 1.02820 D17 3.14158 0.00000 -0.00000 0.00001 0.00001 3.14159 D18 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D19 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D20 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D22 0.00009 -0.00000 0.00000 -0.00000 -0.00000 0.00009 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000159 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-5.293153D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.25 -DE/DX = -0.0008 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2054 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3549 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2054 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3549 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.1011 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.971 -DE/DX = -0.0002 ! ! R13 R(9,14) 4.1044 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.971 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.9013 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.733 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3657 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9015 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7335 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.365 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.611 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7978 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7978 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1202 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1201 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9368 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.245 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.611 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7979 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7978 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1201 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1202 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3649 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8597 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2466 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4442 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.537 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0029 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9971 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0017 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0874 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0911 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9994 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9114 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9101 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9992 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0021 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) 179.9995 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0907 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0879 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9997 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9104 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.911 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) 179.9992 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0003 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9988 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0033 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00925544 RMS(Int)= 0.00365645 Iteration 2 RMS(Cart)= 0.00002783 RMS(Int)= 0.00365643 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365643 Iteration 1 RMS(Cart)= 0.00249834 RMS(Int)= 0.00098936 Iteration 2 RMS(Cart)= 0.00067568 RMS(Int)= 0.00108264 Iteration 3 RMS(Cart)= 0.00018287 RMS(Int)= 0.00113616 Iteration 4 RMS(Cart)= 0.00004950 RMS(Int)= 0.00115234 Iteration 5 RMS(Cart)= 0.00001340 RMS(Int)= 0.00115683 Iteration 6 RMS(Cart)= 0.00000363 RMS(Int)= 0.00115806 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.137085 0.000000 -1.287111 2 6 0 0.137848 0.000004 4.986867 3 6 0 0.121494 -0.000023 6.489266 4 1 0 -0.905944 -0.000066 6.842790 5 1 0 0.647835 -0.879575 6.864741 6 1 0 0.647771 0.879555 6.864771 7 8 0 -0.829103 -0.000002 4.261325 8 8 0 1.400459 0.000042 4.490343 9 1 0 1.335011 0.000065 3.516053 10 6 0 -0.122977 -0.000020 -2.789536 11 1 0 0.903931 -0.000051 -3.144595 12 1 0 -0.649867 -0.879579 -3.164226 13 1 0 -0.649827 0.879550 -3.164253 14 8 0 0.830944 -0.000034 -0.563027 15 8 0 -1.398965 0.000061 -0.788707 16 1 0 -1.332105 0.000071 0.185493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.279999 0.000000 3 C 7.780675 1.502488 0.000000 4 H 8.166176 2.129308 1.086558 0.000000 5 H 8.236653 2.135452 1.091617 1.785567 0.000000 6 H 8.236673 2.135451 1.091617 1.785566 1.759130 7 O 5.591425 1.208887 2.422262 2.582608 3.119739 8 O 5.978547 1.356732 2.373067 3.294465 2.641578 9 H 5.023690 1.896442 3.211326 4.011117 3.529828 10 C 1.502491 7.780776 9.282022 9.664095 9.724856 11 H 2.129311 8.167470 9.665583 10.150050 10.051168 12 H 2.135454 8.236169 9.724121 10.048855 10.112577 13 H 2.135456 8.236187 9.724145 10.048891 10.264461 14 O 1.208875 5.593005 7.087887 7.606766 7.481902 15 O 1.356742 5.976542 7.435098 7.647406 7.971099 16 H 1.896479 5.021350 6.469196 6.670923 7.021844 6 7 8 9 10 6 H 0.000000 7 O 3.119729 0.000000 8 O 2.641588 2.241294 0.000000 9 H 3.529831 2.288847 0.976485 0.000000 10 C 9.724882 7.086131 7.437573 6.471954 0.000000 11 H 10.051206 7.605989 7.651067 6.674584 1.086558 12 H 10.264462 7.479612 7.973079 7.024219 1.091618 13 H 10.112619 7.479636 7.973082 7.024213 1.091617 14 O 7.481938 5.101973 5.085361 4.110107 2.422253 15 O 7.971095 5.082083 5.975379 5.099568 2.373070 16 H 7.021834 4.106753 5.098886 4.266866 3.211353 11 12 13 14 15 11 H 0.000000 12 H 1.785566 0.000000 13 H 1.785567 1.759130 0.000000 14 O 2.582600 3.119718 3.119732 0.000000 15 O 3.294472 2.641591 2.641576 2.241300 0.000000 16 H 4.011153 3.529851 3.529842 2.288900 0.976492 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6470328 0.3805026 0.3580578 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 326.9742422160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.07D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001613 -0.000001 -0.000003 Rot= 1.000000 0.000000 0.000231 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342261247 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002132428 -0.000000234 0.008604197 2 6 -0.002135284 0.000000269 -0.008611555 3 6 0.000143290 -0.000000106 -0.000705422 4 1 -0.000016049 -0.000000002 -0.000093597 5 1 -0.000004678 -0.000015007 -0.000069680 6 1 -0.000004675 0.000015000 -0.000069722 7 8 0.002575510 -0.000000008 0.004927917 8 8 0.000176816 0.000000250 -0.002093535 9 1 -0.000769622 -0.000000403 0.005641769 10 6 -0.000143370 0.000000007 0.000705477 11 1 0.000016234 0.000000008 0.000093741 12 1 0.000004765 -0.000014940 0.000069651 13 1 0.000004783 0.000014972 0.000069618 14 8 -0.002572616 0.000000234 -0.004916398 15 8 -0.000170447 0.000000221 0.002094956 16 1 0.000762914 -0.000000262 -0.005647415 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611555 RMS 0.002474069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005509848 RMS 0.001239279 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00573 0.00744 0.00744 0.01699 0.02738 Eigenvalues --- 0.02770 0.03157 0.03582 0.03802 0.03960 Eigenvalues --- 0.06994 0.07230 0.07448 0.07452 0.07552 Eigenvalues --- 0.07575 0.11640 0.11853 0.14868 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16727 0.22447 Eigenvalues --- 0.23834 0.26758 0.30459 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42022 0.45076 0.53252 0.62283 0.86421 Eigenvalues --- 0.898451000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66938526D-04 EMin= 5.72622773D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00913361 RMS(Int)= 0.00002271 Iteration 2 RMS(Cart)= 0.00003030 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.86748 -0.00551 0.00000 0.00000 0.00000 11.86748 R2 2.83930 -0.00094 0.00000 -0.00001 -0.00001 2.83929 R3 2.28444 -0.00360 0.00000 -0.00670 -0.00669 2.27775 R4 2.56387 -0.00114 0.00000 -0.00329 -0.00329 2.56058 R5 2.83929 -0.00094 0.00000 -0.00001 -0.00001 2.83929 R6 2.28446 -0.00360 0.00000 -0.00671 -0.00671 2.27776 R7 2.56385 -0.00114 0.00000 -0.00327 -0.00327 2.56058 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.76064 0.00221 0.00000 0.04612 0.04613 7.80676 R12 1.84529 -0.00336 0.00000 -0.01051 -0.01050 1.83479 R13 7.76698 0.00221 0.00000 0.04637 0.04638 7.81335 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84530 -0.00336 0.00000 -0.01052 -0.01051 1.83479 A1 2.20363 -0.00028 0.00000 -0.00619 -0.00618 2.19744 A2 1.95635 -0.00053 0.00000 -0.00629 -0.00629 1.95006 A3 2.12321 0.00081 0.00000 0.01248 0.01247 2.13568 A4 2.20363 -0.00028 0.00000 -0.00619 -0.00618 2.19745 A5 1.95636 -0.00053 0.00000 -0.00629 -0.00629 1.95007 A6 2.12320 0.00081 0.00000 0.01248 0.01247 2.13567 A7 1.91308 -0.00011 0.00000 -0.00001 -0.00001 1.91306 A8 1.91634 -0.00006 0.00000 0.00000 0.00000 1.91634 A9 1.91634 -0.00006 0.00000 0.00000 0.00000 1.91634 A10 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A11 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92195 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33730 -0.00047 0.00000 0.00045 0.00045 2.33775 A14 1.87840 -0.00119 0.00000 -0.00680 -0.00679 1.87160 A15 1.91308 -0.00011 0.00000 -0.00001 -0.00001 1.91306 A16 1.91634 -0.00006 0.00000 0.00000 0.00000 1.91634 A17 1.91634 -0.00006 0.00000 0.00000 0.00000 1.91634 A18 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A19 1.92196 0.00008 0.00000 -0.00000 -0.00000 1.92196 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33597 -0.00047 0.00000 0.00039 0.00039 2.33636 A22 1.87843 -0.00119 0.00000 -0.00681 -0.00680 1.87163 A23 3.08572 0.00084 0.00000 -0.00613 -0.00613 3.07959 A24 3.08733 0.00084 0.00000 -0.00606 -0.00605 3.08127 A25 3.14164 -0.00000 0.00000 0.00003 0.00003 3.14167 A26 3.14154 0.00000 0.00000 -0.00006 -0.00006 3.14148 D1 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D2 2.11339 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11343 0.00001 0.00000 0.00000 0.00000 -2.11343 D4 3.14157 -0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02820 -0.00001 0.00000 -0.00000 -0.00000 -1.02821 D6 1.02816 0.00001 0.00000 0.00001 0.00001 1.02818 D7 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D8 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00003 D9 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.11343 -0.00001 0.00000 -0.00000 -0.00000 2.11342 D13 -2.11339 0.00001 0.00000 0.00001 0.00001 -2.11338 D14 -3.14158 0.00000 0.00000 -0.00000 -0.00000 -3.14158 D15 -1.02817 -0.00001 0.00000 -0.00001 -0.00001 -1.02818 D16 1.02820 0.00001 0.00000 0.00000 0.00000 1.02820 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 D19 -3.14158 -0.00000 0.00000 0.00001 0.00001 -3.14158 D20 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00007 -0.00000 0.00000 0.00003 0.00003 0.00010 D22 0.00008 -0.00000 0.00000 0.00004 0.00004 0.00013 Item Value Threshold Converged? Maximum Force 0.003233 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.033961 0.001800 NO RMS Displacement 0.009138 0.001200 NO Predicted change in Energy=-1.844172D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141785 0.000011 -1.286905 2 6 0 0.142585 0.000006 4.986653 3 6 0 0.121183 -0.000043 6.488986 4 1 0 -0.907441 -0.000109 6.839042 5 1 0 0.646269 -0.879594 6.866217 6 1 0 0.646174 0.879540 6.866274 7 8 0 -0.823566 -0.000000 4.265967 8 8 0 1.408310 0.000077 4.502952 9 1 0 1.346001 0.000122 3.534025 10 6 0 -0.122723 -0.000040 -2.789272 11 1 0 0.905355 -0.000097 -3.140930 12 1 0 -0.648384 -0.879599 -3.165684 13 1 0 -0.648312 0.879535 -3.165744 14 8 0 0.825488 -0.000032 -0.567729 15 8 0 -1.406760 0.000097 -0.801244 16 1 0 -1.342975 0.000125 0.167588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.279999 0.000000 3 C 7.780336 1.502485 0.000000 4 H 8.161939 2.129296 1.086558 0.000000 5 H 8.238211 2.135452 1.091617 1.785566 0.000000 6 H 8.238250 2.135452 1.091617 1.785565 1.759134 7 O 5.594570 1.205336 2.415443 2.574442 3.113744 8 O 5.993766 1.355001 2.366649 3.289380 2.634303 9 H 5.045282 1.886356 3.198745 4.000143 3.516679 10 C 1.502488 7.780450 9.281463 9.660239 9.725915 11 H 2.129299 8.163298 9.661791 10.143278 10.049061 12 H 2.135455 8.237714 9.725148 10.046650 10.115096 13 H 2.135455 8.237759 9.725204 10.046725 10.266972 14 O 1.205334 5.596205 7.091774 7.606793 7.487943 15 O 1.355002 5.991679 7.448628 7.656585 7.986159 16 H 1.886374 5.042844 6.488746 6.685656 7.042913 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634311 2.244423 0.000000 9 H 3.516677 2.289707 0.970929 0.000000 10 C 9.725966 7.089963 7.451214 6.491628 0.000000 11 H 10.049133 7.606004 7.660411 6.689484 1.086558 12 H 10.266968 7.485574 7.988229 7.045394 1.091617 13 H 10.115191 7.485628 7.988244 7.045393 1.091617 14 O 7.488003 5.107249 5.104065 4.134648 2.415442 15 O 7.986162 5.100661 6.004925 5.135392 2.366644 16 H 7.042902 4.131161 5.134681 4.308536 3.198755 11 12 13 14 15 11 H 0.000000 12 H 1.785565 0.000000 13 H 1.785566 1.759134 0.000000 14 O 2.574441 3.113729 3.113745 0.000000 15 O 3.289378 2.634308 2.634296 2.244429 0.000000 16 H 4.000160 3.516685 3.516678 2.289743 0.970930 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6318312 0.3796107 0.3572069 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 327.1728195334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.09D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001831 0.000012 -0.000000 Rot= 1.000000 -0.000000 -0.000265 0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342446152 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054655 -0.000002158 0.001090196 2 6 -0.000055264 0.000001772 -0.001090471 3 6 -0.000000468 -0.000000628 -0.000002860 4 1 0.000000129 -0.000000063 0.000000118 5 1 0.000000257 -0.000000039 0.000000749 6 1 0.000000257 -0.000000053 0.000000332 7 8 0.000007401 -0.000000467 0.000026980 8 8 0.000003042 -0.000000116 -0.000003904 9 1 -0.000001852 -0.000000414 0.000024877 10 6 0.000000550 0.000000499 0.000002878 11 1 -0.000000136 0.000000065 -0.000000105 12 1 -0.000000271 0.000000056 -0.000000328 13 1 -0.000000250 0.000000056 -0.000000745 14 8 -0.000007468 0.000000925 -0.000027222 15 8 -0.000002889 0.000000873 0.000003438 16 1 0.000002307 -0.000000309 -0.000023933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001090471 RMS 0.000222979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000788887 RMS 0.000114604 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 87 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 3.8590D-01 2.1725D-01 Trust test= 1.00D+00 RLast= 7.24D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00744 0.00744 0.01702 0.02747 Eigenvalues --- 0.02775 0.03170 0.03583 0.03807 0.03961 Eigenvalues --- 0.07006 0.07251 0.07448 0.07452 0.07552 Eigenvalues --- 0.07577 0.11639 0.11853 0.14868 0.16000 Eigenvalues --- 0.16170 0.16288 0.16723 0.16726 0.22445 Eigenvalues --- 0.23843 0.26766 0.30459 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42000 0.45080 0.53283 0.62277 0.86451 Eigenvalues --- 0.898491000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.75200054D-03 Quartic linear search produced a step of 0.00553. Iteration 1 RMS(Cart)= 0.00006447 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.86748 -0.00079 0.00000 0.00000 0.00000 11.86748 R2 2.83929 -0.00000 -0.00000 0.00001 0.00001 2.83931 R3 2.27775 -0.00010 -0.00004 0.00000 -0.00003 2.27772 R4 2.56058 -0.00005 -0.00002 -0.00000 -0.00002 2.56056 R5 2.83929 -0.00000 -0.00000 0.00001 0.00001 2.83930 R6 2.27776 -0.00010 -0.00004 0.00000 -0.00003 2.27772 R7 2.56058 -0.00005 -0.00002 -0.00000 -0.00002 2.56056 R8 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.80676 -0.00013 0.00025 0.00004 0.00029 7.80706 R12 1.83479 -0.00015 -0.00006 0.00001 -0.00005 1.83474 R13 7.81335 -0.00013 0.00026 0.00004 0.00030 7.81365 R14 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83479 -0.00015 -0.00006 0.00001 -0.00005 1.83474 A1 2.19744 -0.00009 -0.00003 -0.00001 -0.00005 2.19739 A2 1.95006 -0.00009 -0.00003 -0.00001 -0.00004 1.95002 A3 2.13568 0.00018 0.00007 0.00002 0.00009 2.13577 A4 2.19745 -0.00009 -0.00003 -0.00002 -0.00005 2.19740 A5 1.95007 -0.00009 -0.00003 -0.00001 -0.00004 1.95002 A6 2.13567 0.00018 0.00007 0.00002 0.00009 2.13576 A7 1.91306 0.00000 -0.00000 0.00000 0.00000 1.91306 A8 1.91634 0.00000 0.00000 0.00001 0.00001 1.91635 A9 1.91634 0.00000 0.00000 0.00000 0.00000 1.91635 A10 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33775 0.00000 0.00000 -0.00000 0.00000 2.33776 A14 1.87160 -0.00010 -0.00004 0.00002 -0.00002 1.87158 A15 1.91306 0.00000 -0.00000 0.00000 0.00000 1.91306 A16 1.91634 0.00000 0.00000 0.00000 0.00000 1.91635 A17 1.91634 0.00000 0.00000 0.00001 0.00001 1.91635 A18 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A19 1.92196 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33636 0.00000 0.00000 0.00000 0.00000 2.33636 A22 1.87163 -0.00010 -0.00004 0.00001 -0.00002 1.87161 A23 3.07959 -0.00008 -0.00003 -0.00004 -0.00007 3.07951 A24 3.08127 -0.00008 -0.00003 -0.00003 -0.00007 3.08120 A25 3.14167 -0.00000 0.00000 -0.00001 -0.00001 3.14167 A26 3.14148 0.00000 -0.00000 0.00001 0.00001 3.14149 D1 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D2 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11343 0.00000 0.00000 0.00001 0.00001 -2.11342 D4 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -1.02821 -0.00000 -0.00000 -0.00001 -0.00001 -1.02821 D6 1.02818 -0.00000 0.00000 -0.00001 -0.00001 1.02817 D7 3.14157 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11342 -0.00000 -0.00000 -0.00001 -0.00001 2.11342 D13 -2.11338 -0.00000 0.00000 -0.00001 -0.00001 -2.11339 D14 -3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02818 0.00000 -0.00000 0.00001 0.00001 -1.02817 D16 1.02820 0.00000 0.00000 0.00001 0.00001 1.02821 D17 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D18 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D22 0.00013 -0.00000 0.00000 -0.00001 -0.00001 0.00012 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-5.316842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.28 -DE/DX = -0.0008 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2053 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.355 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2053 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.355 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.1312 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9709 -DE/DX = -0.0002 ! ! R13 R(9,14) 4.1346 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9709 -DE/DX = -0.0002 ! ! A1 A(10,1,14) 125.9042 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7301 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3656 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9044 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7307 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3649 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6104 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7984 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7984 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.12 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1199 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9435 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.235 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6104 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7984 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7984 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1198 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.12 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3649 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8633 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2365 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4473 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5439 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0047 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9937 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0015 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0873 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0906 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9993 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9118 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9102 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.999 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.002 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0008 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0013 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0903 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0877 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9995 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9104 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9116 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -180.0002 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0007 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0055 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00926477 RMS(Int)= 0.00365590 Iteration 2 RMS(Cart)= 0.00002802 RMS(Int)= 0.00365589 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365589 Iteration 1 RMS(Cart)= 0.00250008 RMS(Int)= 0.00098893 Iteration 2 RMS(Cart)= 0.00067595 RMS(Int)= 0.00108215 Iteration 3 RMS(Cart)= 0.00018289 RMS(Int)= 0.00113562 Iteration 4 RMS(Cart)= 0.00004949 RMS(Int)= 0.00115178 Iteration 5 RMS(Cart)= 0.00001339 RMS(Int)= 0.00115627 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115749 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.138565 0.000002 -1.302065 2 6 0 0.139360 0.000014 5.001810 3 6 0 0.122723 -0.000042 6.504211 4 1 0 -0.904785 -0.000108 6.857531 5 1 0 0.649002 -0.879592 6.879779 6 1 0 0.648909 0.879538 6.879841 7 8 0 -0.827390 0.000005 4.276062 8 8 0 1.402137 0.000077 4.505571 9 1 0 1.336756 0.000115 3.531303 10 6 0 -0.124262 -0.000038 -2.804493 11 1 0 0.902696 -0.000090 -3.159408 12 1 0 -0.651111 -0.879593 -3.179249 13 1 0 -0.651042 0.879537 -3.179299 14 8 0 0.829304 -0.000036 -0.577830 15 8 0 -1.400583 0.000092 -0.803871 16 1 0 -1.333731 0.000119 0.170304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.309999 0.000000 3 C 7.810648 1.502493 0.000000 4 H 8.195493 2.129305 1.086558 0.000000 5 H 8.266590 2.135464 1.091618 1.785565 0.000000 6 H 8.266636 2.135462 1.091618 1.785564 1.759130 7 O 5.620496 1.208849 2.422264 2.582629 3.119738 8 O 6.008527 1.356782 2.373071 3.294481 2.641570 9 H 5.053515 1.896352 3.211240 4.011022 3.529757 10 C 1.502496 7.810753 9.311980 9.693499 9.754828 11 H 2.129307 8.196839 9.695045 10.178706 10.080831 12 H 2.135465 8.266093 9.754068 10.078432 10.142699 13 H 2.135468 8.266127 9.754114 10.078498 10.294159 14 O 1.208837 5.622136 7.117202 7.634897 7.511462 15 O 1.356792 6.006444 7.465154 7.677428 8.000820 16 H 1.896389 5.051084 6.499203 6.700970 7.051395 6 7 8 9 10 6 H 0.000000 7 O 3.119727 0.000000 8 O 2.641583 2.241308 0.000000 9 H 3.529763 2.288710 0.976459 0.000000 10 C 9.754884 7.115381 7.467725 6.502067 0.000000 11 H 10.080906 7.634095 7.681233 6.704776 1.086558 12 H 10.294167 7.509090 8.002881 7.053865 1.091618 13 H 10.142789 7.509133 8.002888 7.053857 1.091618 14 O 7.511527 5.128830 5.115574 4.140348 2.422254 15 O 8.000829 5.112169 6.003783 5.127061 2.373074 16 H 7.051391 4.136862 5.126355 4.292763 3.211267 11 12 13 14 15 11 H 0.000000 12 H 1.785564 0.000000 13 H 1.785565 1.759130 0.000000 14 O 2.582621 3.119717 3.119730 0.000000 15 O 3.294488 2.641586 2.641570 2.241315 0.000000 16 H 4.011059 3.529784 3.529771 2.288761 0.976466 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6468471 0.3772237 0.3551521 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 326.5684383663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.11D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001606 -0.000003 -0.000003 Rot= 1.000000 0.000000 0.000230 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342203051 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002130896 0.000000416 0.008568920 2 6 -0.002133848 -0.000000222 -0.008576434 3 6 0.000143359 0.000000096 -0.000704451 4 1 -0.000016055 0.000000016 -0.000093591 5 1 -0.000004745 -0.000015002 -0.000069942 6 1 -0.000004739 0.000015017 -0.000069864 7 8 0.002575223 0.000000166 0.004927774 8 8 0.000176831 0.000000442 -0.002092564 9 1 -0.000768755 -0.000000522 0.005639319 10 6 -0.000143460 -0.000000202 0.000704488 11 1 0.000016250 -0.000000008 0.000093731 12 1 0.000004835 -0.000014950 0.000069784 13 1 0.000004858 0.000014965 0.000069883 14 8 -0.002572118 0.000000059 -0.004915906 15 8 -0.000170203 0.000000246 0.002094191 16 1 0.000761670 -0.000000519 -0.005645337 ------------------------------------------------------------------- Cartesian Forces: Max 0.008576434 RMS 0.002468603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005483496 RMS 0.001236598 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00570 0.00744 0.00744 0.01696 0.02737 Eigenvalues --- 0.02772 0.03161 0.03582 0.03803 0.03960 Eigenvalues --- 0.06993 0.07236 0.07448 0.07452 0.07552 Eigenvalues --- 0.07575 0.11635 0.11853 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22446 Eigenvalues --- 0.23837 0.26760 0.30457 0.33051 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42014 0.45076 0.53255 0.62288 0.86405 Eigenvalues --- 0.898511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66757996D-04 EMin= 5.69958289D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00909560 RMS(Int)= 0.00002253 Iteration 2 RMS(Cart)= 0.00002999 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.92417 -0.00548 0.00000 0.00000 0.00000 11.92417 R2 2.83931 -0.00094 0.00000 -0.00001 -0.00001 2.83930 R3 2.28437 -0.00359 0.00000 -0.00670 -0.00669 2.27768 R4 2.56397 -0.00114 0.00000 -0.00329 -0.00328 2.56068 R5 2.83930 -0.00094 0.00000 -0.00001 -0.00001 2.83929 R6 2.28439 -0.00360 0.00000 -0.00671 -0.00671 2.27768 R7 2.56395 -0.00113 0.00000 -0.00327 -0.00327 2.56068 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.81754 0.00222 0.00000 0.04606 0.04607 7.86360 R12 1.84524 -0.00336 0.00000 -0.01051 -0.01050 1.83474 R13 7.82412 0.00221 0.00000 0.04631 0.04632 7.87044 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84525 -0.00336 0.00000 -0.01052 -0.01051 1.83475 A1 2.20367 -0.00028 0.00000 -0.00619 -0.00618 2.19749 A2 1.95630 -0.00053 0.00000 -0.00629 -0.00629 1.95001 A3 2.12321 0.00081 0.00000 0.01248 0.01247 2.13568 A4 2.20368 -0.00028 0.00000 -0.00619 -0.00618 2.19750 A5 1.95631 -0.00053 0.00000 -0.00629 -0.00629 1.95002 A6 2.12320 0.00081 0.00000 0.01248 0.01247 2.13567 A7 1.91306 -0.00011 0.00000 -0.00001 -0.00001 1.91305 A8 1.91635 -0.00006 0.00000 0.00000 0.00000 1.91635 A9 1.91635 -0.00006 0.00000 0.00000 0.00000 1.91635 A10 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33746 -0.00047 0.00000 0.00036 0.00036 2.33782 A14 1.87822 -0.00118 0.00000 -0.00680 -0.00679 1.87143 A15 1.91306 -0.00011 0.00000 -0.00001 -0.00001 1.91305 A16 1.91635 -0.00006 0.00000 0.00001 0.00001 1.91635 A17 1.91635 -0.00006 0.00000 0.00000 0.00000 1.91635 A18 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A19 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33607 -0.00047 0.00000 0.00030 0.00030 2.33637 A22 1.87826 -0.00118 0.00000 -0.00681 -0.00680 1.87146 A23 3.08573 0.00085 0.00000 -0.00605 -0.00604 3.07969 A24 3.08740 0.00085 0.00000 -0.00597 -0.00597 3.08144 A25 3.14167 -0.00000 0.00000 0.00003 0.00003 3.14169 A26 3.14149 0.00000 0.00000 -0.00005 -0.00005 3.14145 D1 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11342 0.00001 0.00000 0.00000 0.00000 -2.11342 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02821 -0.00001 0.00000 0.00000 0.00000 -1.02821 D6 1.02817 0.00001 0.00000 0.00001 0.00001 1.02818 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D12 2.11342 -0.00001 0.00000 -0.00000 -0.00000 2.11342 D13 -2.11339 0.00001 0.00000 0.00001 0.00001 -2.11337 D14 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D15 -1.02817 -0.00001 0.00000 -0.00001 -0.00001 -1.02818 D16 1.02821 0.00001 0.00000 0.00000 0.00000 1.02821 D17 -3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14158 D18 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 D19 -3.14159 -0.00000 0.00000 0.00001 0.00001 -3.14158 D20 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00010 -0.00000 0.00000 0.00002 0.00002 0.00012 D22 0.00012 -0.00000 0.00000 0.00003 0.00003 0.00015 Item Value Threshold Converged? Maximum Force 0.003232 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.033890 0.001800 NO RMS Displacement 0.009100 0.001200 NO Predicted change in Energy=-1.843247D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143221 0.000013 -1.301860 2 6 0 0.144053 0.000016 5.001597 3 6 0 0.122411 -0.000059 6.503931 4 1 0 -0.906274 -0.000142 6.853812 5 1 0 0.647440 -0.879610 6.881242 6 1 0 0.647324 0.879525 6.881327 7 8 0 -0.821916 0.000009 4.280731 8 8 0 1.409930 0.000105 4.518142 9 1 0 1.347658 0.000161 3.549237 10 6 0 -0.124006 -0.000055 -2.804229 11 1 0 0.904112 -0.000128 -3.155772 12 1 0 -0.649633 -0.879611 -3.180695 13 1 0 -0.649539 0.879523 -3.180775 14 8 0 0.823913 -0.000031 -0.582559 15 8 0 -1.408319 0.000120 -0.816370 16 1 0 -1.344513 0.000162 0.152437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.309999 0.000000 3 C 7.810309 1.502490 0.000000 4 H 8.191289 2.129292 1.086558 0.000000 5 H 8.268133 2.135463 1.091617 1.785564 0.000000 6 H 8.268195 2.135463 1.091618 1.785563 1.759135 7 O 5.623694 1.205299 2.415445 2.574464 3.113743 8 O 6.023678 1.355054 2.366656 3.289400 2.634299 9 H 5.075022 1.886270 3.198664 4.000053 3.516612 10 C 1.502493 7.810428 9.311421 9.689670 9.755875 11 H 2.129295 8.192702 9.691280 10.171984 10.078741 12 H 2.135466 8.267623 9.755083 10.076242 10.145195 13 H 2.135467 8.267680 9.755157 10.076341 10.296644 14 O 1.205297 5.625390 7.121127 7.634996 7.517522 15 O 1.355054 6.021512 7.478632 7.686595 8.015815 16 H 1.886288 5.072493 6.518691 6.715689 7.072389 6 7 8 9 10 6 H 0.000000 7 O 3.113730 0.000000 8 O 2.634310 2.244437 0.000000 9 H 3.516614 2.289571 0.970905 0.000000 10 C 9.755952 7.119251 7.481316 6.521681 0.000000 11 H 10.078843 7.634182 7.690566 6.719663 1.086558 12 H 10.296647 7.515071 8.017967 7.074967 1.091618 13 H 10.145331 7.515139 8.017986 7.074964 1.091617 14 O 7.517606 5.134232 5.134255 4.164859 2.415443 15 O 8.015832 5.130721 6.033204 5.162744 2.366652 16 H 7.072386 4.161239 5.162009 4.334286 3.198674 11 12 13 14 15 11 H 0.000000 12 H 1.785563 0.000000 13 H 1.785564 1.759134 0.000000 14 O 2.574462 3.113729 3.113743 0.000000 15 O 3.289397 2.634305 2.634294 2.244443 0.000000 16 H 4.000070 3.516622 3.516613 2.289605 0.970906 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6316691 0.3763430 0.3543115 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 326.7688216871 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.13D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001808 0.000011 -0.000000 Rot= 1.000000 -0.000000 -0.000262 -0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342387865 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000050939 -0.000001349 0.001055294 2 6 -0.000051548 0.000001011 -0.001055436 3 6 -0.000000283 -0.000000376 -0.000001830 4 1 0.000000065 -0.000000039 0.000000068 5 1 0.000000153 -0.000000025 0.000000403 6 1 0.000000158 -0.000000036 0.000000152 7 8 0.000006042 -0.000000207 0.000024706 8 8 0.000001170 0.000000046 -0.000001993 9 1 0.000000223 -0.000000383 0.000023326 10 6 0.000000349 0.000000230 0.000001833 11 1 -0.000000069 0.000000040 -0.000000067 12 1 -0.000000168 0.000000041 -0.000000153 13 1 -0.000000146 0.000000040 -0.000000394 14 8 -0.000005987 0.000000674 -0.000025091 15 8 -0.000001012 0.000000731 0.000001716 16 1 0.000000114 -0.000000399 -0.000022535 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055436 RMS 0.000215794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764230 RMS 0.000111008 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 88 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 3.8590D-01 2.1697D-01 Trust test= 1.00D+00 RLast= 7.23D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00744 0.00744 0.01698 0.02747 Eigenvalues --- 0.02777 0.03172 0.03583 0.03808 0.03961 Eigenvalues --- 0.07008 0.07256 0.07448 0.07452 0.07552 Eigenvalues --- 0.07577 0.11637 0.11854 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22445 Eigenvalues --- 0.23846 0.26768 0.30458 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.41997 0.45080 0.53287 0.62281 0.86442 Eigenvalues --- 0.898551000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.72495246D-03 Quartic linear search produced a step of 0.00550. Iteration 1 RMS(Cart)= 0.00009777 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.92417 -0.00076 0.00000 0.00000 0.00000 11.92417 R2 2.83930 -0.00000 -0.00000 0.00002 0.00001 2.83931 R3 2.27768 -0.00010 -0.00004 0.00000 -0.00003 2.27765 R4 2.56068 -0.00005 -0.00002 -0.00000 -0.00002 2.56066 R5 2.83929 -0.00000 -0.00000 0.00002 0.00001 2.83931 R6 2.27768 -0.00010 -0.00004 0.00000 -0.00003 2.27765 R7 2.56068 -0.00005 -0.00002 -0.00000 -0.00002 2.56066 R8 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.86360 -0.00012 0.00025 0.00007 0.00032 7.86393 R12 1.83474 -0.00015 -0.00006 0.00001 -0.00005 1.83470 R13 7.87044 -0.00012 0.00025 0.00008 0.00033 7.87078 R14 2.05330 -0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83475 -0.00015 -0.00006 0.00001 -0.00005 1.83470 A1 2.19749 -0.00009 -0.00003 -0.00001 -0.00005 2.19744 A2 1.95001 -0.00009 -0.00003 -0.00001 -0.00004 1.94997 A3 2.13568 0.00017 0.00007 0.00002 0.00009 2.13577 A4 2.19750 -0.00009 -0.00003 -0.00002 -0.00005 2.19745 A5 1.95002 -0.00009 -0.00003 -0.00001 -0.00004 1.94998 A6 2.13567 0.00017 0.00007 0.00002 0.00009 2.13576 A7 1.91305 0.00000 -0.00000 0.00000 0.00000 1.91305 A8 1.91635 0.00000 0.00000 0.00001 0.00001 1.91636 A9 1.91635 0.00000 0.00000 0.00000 0.00000 1.91636 A10 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33782 0.00000 0.00000 0.00005 0.00005 2.33787 A14 1.87143 -0.00009 -0.00004 0.00002 -0.00002 1.87141 A15 1.91305 0.00000 -0.00000 0.00000 0.00000 1.91305 A16 1.91635 0.00000 0.00000 0.00000 0.00000 1.91636 A17 1.91635 0.00000 0.00000 0.00001 0.00001 1.91636 A18 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A19 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33637 0.00000 0.00000 0.00005 0.00005 2.33642 A22 1.87146 -0.00009 -0.00004 0.00002 -0.00002 1.87144 A23 3.07969 -0.00008 -0.00003 -0.00009 -0.00013 3.07956 A24 3.08144 -0.00008 -0.00003 -0.00009 -0.00012 3.08132 A25 3.14169 -0.00000 0.00000 -0.00001 -0.00001 3.14168 A26 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14146 D1 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D2 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11342 0.00000 0.00000 0.00001 0.00001 -2.11341 D4 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -1.02821 -0.00000 0.00000 -0.00001 -0.00001 -1.02822 D6 1.02818 -0.00000 0.00000 -0.00001 -0.00001 1.02817 D7 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00002 D9 -3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11342 -0.00000 -0.00000 -0.00001 -0.00001 2.11341 D13 -2.11337 -0.00000 0.00000 -0.00001 -0.00001 -2.11338 D14 -3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14157 D15 -1.02818 0.00000 -0.00000 0.00001 0.00001 -1.02817 D16 1.02821 0.00000 0.00000 0.00001 0.00001 1.02822 D17 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D18 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00011 D22 0.00015 -0.00000 0.00000 -0.00002 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-5.858114D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.31 -DE/DX = -0.0008 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2053 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3551 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2053 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3551 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.1612 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9709 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.1649 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9709 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9071 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7274 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3656 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9073 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7279 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3649 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6098 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7989 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7989 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1198 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1197 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9473 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2252 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6098 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7989 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.799 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1196 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1198 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3649 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8641 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2266 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4531 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5534 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0058 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9915 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0013 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0873 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0901 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9993 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9122 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9105 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.999 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0016 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9998 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0008 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0012 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0899 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0874 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9993 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9105 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9121 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9995 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.001 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) -179.9993 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0003 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0067 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0086 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00927385 RMS(Int)= 0.00365540 Iteration 2 RMS(Cart)= 0.00002822 RMS(Int)= 0.00365538 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00365538 Iteration 1 RMS(Cart)= 0.00250181 RMS(Int)= 0.00098853 Iteration 2 RMS(Cart)= 0.00067623 RMS(Int)= 0.00108170 Iteration 3 RMS(Cart)= 0.00018291 RMS(Int)= 0.00113512 Iteration 4 RMS(Cart)= 0.00004949 RMS(Int)= 0.00115126 Iteration 5 RMS(Cart)= 0.00001339 RMS(Int)= 0.00115574 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115696 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.140020 0.000004 -1.317020 2 6 0 0.140848 0.000022 5.016755 3 6 0 0.123959 -0.000054 6.519158 4 1 0 -0.903612 -0.000133 6.872295 5 1 0 0.650176 -0.879605 6.894811 6 1 0 0.650068 0.879526 6.894895 7 8 0 -0.825717 0.000013 4.290820 8 8 0 1.403778 0.000098 4.520772 9 1 0 1.338445 0.000145 3.546526 10 6 0 -0.125554 -0.000050 -2.819451 11 1 0 0.901447 -0.000114 -3.174245 12 1 0 -0.652364 -0.879603 -3.194266 13 1 0 -0.652278 0.879528 -3.194332 14 8 0 0.827707 -0.000033 -0.592656 15 8 0 -1.402162 0.000110 -0.819008 16 1 0 -1.335301 0.000148 0.155141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.339999 0.000000 3 C 7.840623 1.502498 0.000000 4 H 8.224837 2.129301 1.086558 0.000000 5 H 8.296523 2.135475 1.091618 1.785563 0.000000 6 H 8.296587 2.135473 1.091618 1.785562 1.759131 7 O 5.649606 1.208813 2.422266 2.582650 3.119737 8 O 6.038471 1.356832 2.373074 3.294497 2.641563 9 H 5.083300 1.896262 3.211154 4.010929 3.529686 10 C 1.502501 7.840733 9.341941 9.722927 9.784798 11 H 2.129304 8.226237 9.724532 10.207408 10.110515 12 H 2.135476 8.296010 9.784012 10.108028 10.172811 13 H 2.135479 8.296054 9.784073 10.108112 10.323843 14 O 1.208800 5.651306 7.146548 7.663090 7.541042 15 O 1.356842 6.036307 7.495180 7.707444 8.030504 16 H 1.896301 5.080777 6.529176 6.731011 7.080906 6 7 8 9 10 6 H 0.000000 7 O 3.119726 0.000000 8 O 2.641578 2.241323 0.000000 9 H 3.529695 2.288574 0.976434 0.000000 10 C 9.784875 7.144661 7.497849 6.532148 0.000000 11 H 10.110615 7.662264 7.711395 6.734963 1.086558 12 H 10.323858 7.538587 8.032647 7.083471 1.091618 13 H 10.172935 7.538642 8.032658 7.083464 1.091618 14 O 7.541127 5.155788 5.145775 4.170573 2.422256 15 O 8.030525 5.142240 6.032127 5.154495 2.373079 16 H 7.080910 4.166955 5.153764 4.318612 3.211182 11 12 13 14 15 11 H 0.000000 12 H 1.785562 0.000000 13 H 1.785563 1.759131 0.000000 14 O 2.582642 3.119716 3.119728 0.000000 15 O 3.294504 2.641580 2.641565 2.241328 0.000000 16 H 4.010966 3.529716 3.529702 2.288625 0.976441 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6466766 0.3739863 0.3522804 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 326.1666233203 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.16D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001597 -0.000004 -0.000003 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342146746 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002129383 0.000001111 0.008534100 2 6 -0.002132463 -0.000000776 -0.008541795 3 6 0.000143423 0.000000310 -0.000703491 4 1 -0.000016076 0.000000036 -0.000093591 5 1 -0.000004822 -0.000014994 -0.000070207 6 1 -0.000004812 0.000015035 -0.000069998 7 8 0.002574949 0.000000345 0.004927498 8 8 0.000176733 0.000000596 -0.002091510 9 1 -0.000767679 -0.000000559 0.005636945 10 6 -0.000143538 -0.000000403 0.000703516 11 1 0.000016281 -0.000000027 0.000093724 12 1 0.000004916 -0.000014963 0.000069911 13 1 0.000004941 0.000014951 0.000070150 14 8 -0.002571617 -0.000000167 -0.004915277 15 8 -0.000169833 0.000000182 0.002093355 16 1 0.000760212 -0.000000676 -0.005643331 ------------------------------------------------------------------- Cartesian Forces: Max 0.008541795 RMS 0.002463206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457630 RMS 0.001233949 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00567 0.00744 0.00744 0.01693 0.02737 Eigenvalues --- 0.02773 0.03162 0.03582 0.03803 0.03960 Eigenvalues --- 0.06995 0.07241 0.07448 0.07452 0.07552 Eigenvalues --- 0.07576 0.11633 0.11853 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22446 Eigenvalues --- 0.23840 0.26762 0.30457 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42011 0.45075 0.53258 0.62292 0.86397 Eigenvalues --- 0.898571000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66598071D-04 EMin= 5.67305382D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00909033 RMS(Int)= 0.00002250 Iteration 2 RMS(Cart)= 0.00002992 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000295 Iteration 1 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.98086 -0.00546 0.00000 0.00000 0.00000 11.98086 R2 2.83931 -0.00094 0.00000 -0.00001 -0.00001 2.83931 R3 2.28430 -0.00359 0.00000 -0.00670 -0.00669 2.27761 R4 2.56406 -0.00113 0.00000 -0.00328 -0.00328 2.56078 R5 2.83931 -0.00094 0.00000 -0.00001 -0.00001 2.83930 R6 2.28433 -0.00360 0.00000 -0.00672 -0.00671 2.27762 R7 2.56404 -0.00113 0.00000 -0.00327 -0.00326 2.56078 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.87440 0.00222 0.00000 0.04604 0.04604 7.92045 R12 1.84519 -0.00335 0.00000 -0.01050 -0.01049 1.83470 R13 7.88124 0.00222 0.00000 0.04629 0.04630 7.92754 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84521 -0.00335 0.00000 -0.01051 -0.01050 1.83470 A1 2.20372 -0.00028 0.00000 -0.00619 -0.00618 2.19754 A2 1.95625 -0.00052 0.00000 -0.00629 -0.00628 1.94996 A3 2.12322 0.00080 0.00000 0.01248 0.01247 2.13568 A4 2.20373 -0.00028 0.00000 -0.00619 -0.00618 2.19754 A5 1.95625 -0.00052 0.00000 -0.00629 -0.00628 1.94997 A6 2.12320 0.00080 0.00000 0.01248 0.01247 2.13567 A7 1.91305 -0.00011 0.00000 -0.00001 -0.00001 1.91304 A8 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91636 A9 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91636 A10 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33757 -0.00047 0.00000 0.00034 0.00034 2.33790 A14 1.87805 -0.00118 0.00000 -0.00680 -0.00679 1.87126 A15 1.91305 -0.00011 0.00000 -0.00001 -0.00001 1.91304 A16 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91636 A17 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91636 A18 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A19 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33612 -0.00047 0.00000 0.00027 0.00027 2.33640 A22 1.87809 -0.00118 0.00000 -0.00681 -0.00680 1.87129 A23 3.08578 0.00085 0.00000 -0.00602 -0.00601 3.07977 A24 3.08752 0.00085 0.00000 -0.00594 -0.00594 3.08159 A25 3.14168 -0.00000 0.00000 0.00002 0.00002 3.14170 A26 3.14146 0.00000 0.00000 -0.00003 -0.00003 3.14143 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11341 0.00001 0.00000 0.00000 0.00000 -2.11341 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02822 -0.00001 0.00000 0.00000 0.00000 -1.02822 D6 1.02817 0.00001 0.00000 0.00001 0.00001 1.02819 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D9 -3.14158 -0.00000 0.00000 -0.00000 -0.00000 -3.14159 D10 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D12 2.11341 -0.00001 0.00000 -0.00000 -0.00000 2.11341 D13 -2.11338 0.00001 0.00000 0.00001 0.00001 -2.11337 D14 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14158 D15 -1.02817 -0.00001 0.00000 -0.00001 -0.00001 -1.02819 D16 1.02822 0.00001 0.00000 0.00000 0.00000 1.02822 D17 -3.14158 -0.00000 0.00000 0.00000 0.00000 -3.14157 D18 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00011 -0.00000 0.00000 0.00001 0.00001 0.00012 D22 0.00013 -0.00000 0.00000 0.00002 0.00002 0.00015 Item Value Threshold Converged? Maximum Force 0.003231 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.033881 0.001800 NO RMS Displacement 0.009095 0.001200 NO Predicted change in Energy=-1.842439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144664 0.000014 -1.316814 2 6 0 0.145530 0.000023 5.016541 3 6 0 0.123636 -0.000066 6.518875 4 1 0 -0.905111 -0.000156 6.868574 5 1 0 0.648598 -0.879619 6.896276 6 1 0 0.648477 0.879516 6.896376 7 8 0 -0.820254 0.000017 4.295488 8 8 0 1.411558 0.000117 4.533341 9 1 0 1.349335 0.000177 3.564455 10 6 0 -0.125288 -0.000062 -2.819186 11 1 0 0.902871 -0.000141 -3.170608 12 1 0 -0.650872 -0.879618 -3.195713 13 1 0 -0.650770 0.879517 -3.195802 14 8 0 0.822328 -0.000025 -0.597385 15 8 0 -1.409885 0.000128 -0.831503 16 1 0 -1.346069 0.000178 0.137281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.339999 0.000000 3 C 7.840281 1.502494 0.000000 4 H 8.220635 2.129289 1.086558 0.000000 5 H 8.298063 2.135474 1.091618 1.785562 0.000000 6 H 8.298138 2.135473 1.091618 1.785561 1.759135 7 O 5.652818 1.205262 2.415446 2.574485 3.113741 8 O 6.053606 1.355105 2.366663 3.289418 2.634294 9 H 5.104784 1.886186 3.198584 3.999966 3.516547 10 C 1.502497 7.840405 9.341379 9.719095 9.785843 11 H 2.129292 8.222102 9.720766 10.200684 10.108426 12 H 2.135477 8.297538 9.785024 10.105838 10.175306 13 H 2.135478 8.297600 9.785107 10.105947 10.326323 14 O 1.205260 5.654575 7.150478 7.663196 7.547107 15 O 1.355105 6.051358 7.508645 7.716604 8.045488 16 H 1.886204 5.102161 6.548647 6.745721 7.101884 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634307 2.244452 0.000000 9 H 3.516552 2.289438 0.970882 0.000000 10 C 9.785935 7.148536 7.511428 6.551747 0.000000 11 H 10.108545 7.662359 7.720725 6.749845 1.086558 12 H 10.326332 7.544570 8.047722 7.104558 1.091618 13 H 10.175466 7.544645 8.047744 7.104557 1.091618 14 O 7.547203 5.161228 5.164450 4.195075 2.415445 15 O 8.045514 5.160785 6.061526 5.190159 2.366659 16 H 7.101889 4.191321 5.189398 4.360130 3.198594 11 12 13 14 15 11 H 0.000000 12 H 1.785561 0.000000 13 H 1.785562 1.759135 0.000000 14 O 2.574483 3.113729 3.113741 0.000000 15 O 3.289415 2.634301 2.634291 2.244457 0.000000 16 H 3.999982 3.516559 3.516549 2.289471 0.970883 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6315046 0.3731160 0.3514491 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 326.3686630755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.18D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001800 0.000010 -0.000000 Rot= 1.000000 -0.000000 -0.000261 -0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342331479 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047684 -0.000000608 0.001020885 2 6 -0.000048344 0.000000348 -0.001020925 3 6 -0.000000145 -0.000000148 -0.000000966 4 1 -0.000000002 -0.000000016 0.000000019 5 1 0.000000051 -0.000000012 0.000000103 6 1 0.000000060 -0.000000021 0.000000001 7 8 0.000004975 0.000000001 0.000022681 8 8 -0.000000446 0.000000154 -0.000000377 9 1 0.000002194 -0.000000315 0.000021977 10 6 0.000000205 0.000000015 0.000000961 11 1 0.000000002 0.000000018 -0.000000030 12 1 -0.000000065 0.000000027 -0.000000004 13 1 -0.000000045 0.000000021 -0.000000092 14 8 -0.000004798 0.000000413 -0.000023173 15 8 0.000000632 0.000000536 0.000000264 16 1 -0.000001958 -0.000000413 -0.000021322 ------------------------------------------------------------------- Cartesian Forces: Max 0.001020925 RMS 0.000208724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000739977 RMS 0.000107478 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 89 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 3.8590D-01 2.1686D-01 Trust test= 1.00D+00 RLast= 7.23D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00744 0.00744 0.01695 0.02747 Eigenvalues --- 0.02778 0.03172 0.03583 0.03807 0.03961 Eigenvalues --- 0.07013 0.07262 0.07448 0.07452 0.07552 Eigenvalues --- 0.07578 0.11637 0.11854 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22445 Eigenvalues --- 0.23849 0.26770 0.30458 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.41997 0.45079 0.53290 0.62286 0.86442 Eigenvalues --- 0.898621000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.69839857D-03 Quartic linear search produced a step of 0.00549. Iteration 1 RMS(Cart)= 0.00013360 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 11.98086 -0.00074 0.00000 0.00000 0.00000 11.98086 R2 2.83931 -0.00000 -0.00000 0.00002 0.00002 2.83932 R3 2.27761 -0.00009 -0.00004 0.00000 -0.00003 2.27758 R4 2.56078 -0.00005 -0.00002 -0.00000 -0.00002 2.56076 R5 2.83930 -0.00000 -0.00000 0.00002 0.00002 2.83932 R6 2.27762 -0.00009 -0.00004 0.00000 -0.00003 2.27758 R7 2.56078 -0.00004 -0.00002 -0.00000 -0.00002 2.56076 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.92045 -0.00012 0.00025 0.00010 0.00035 7.92080 R12 1.83470 -0.00014 -0.00006 0.00001 -0.00005 1.83465 R13 7.92754 -0.00012 0.00025 0.00011 0.00037 7.92791 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83470 -0.00014 -0.00006 0.00001 -0.00005 1.83466 A1 2.19754 -0.00008 -0.00003 -0.00001 -0.00005 2.19749 A2 1.94996 -0.00008 -0.00003 -0.00001 -0.00004 1.94992 A3 2.13568 0.00017 0.00007 0.00002 0.00009 2.13577 A4 2.19754 -0.00008 -0.00003 -0.00002 -0.00005 2.19750 A5 1.94997 -0.00008 -0.00003 -0.00001 -0.00004 1.94993 A6 2.13567 0.00017 0.00007 0.00002 0.00009 2.13576 A7 1.91304 0.00000 -0.00000 0.00000 0.00000 1.91304 A8 1.91636 0.00000 0.00000 0.00001 0.00001 1.91637 A9 1.91636 -0.00000 0.00000 0.00000 0.00000 1.91636 A10 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 0.00000 -0.00000 -0.00000 -0.00000 1.92195 A12 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33790 0.00000 0.00000 0.00010 0.00010 2.33801 A14 1.87126 -0.00009 -0.00004 0.00002 -0.00002 1.87125 A15 1.91304 0.00000 -0.00000 0.00000 0.00000 1.91304 A16 1.91636 -0.00000 0.00000 0.00000 0.00000 1.91636 A17 1.91636 0.00000 0.00000 0.00001 0.00001 1.91637 A18 1.92195 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A19 1.92195 -0.00000 -0.00000 -0.00000 -0.00000 1.92195 A20 1.87387 -0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33640 0.00000 0.00000 0.00010 0.00010 2.33650 A22 1.87129 -0.00009 -0.00004 0.00002 -0.00002 1.87127 A23 3.07977 -0.00008 -0.00003 -0.00015 -0.00018 3.07959 A24 3.08159 -0.00008 -0.00003 -0.00014 -0.00017 3.08141 A25 3.14170 -0.00000 0.00000 -0.00001 -0.00001 3.14169 A26 3.14143 0.00000 -0.00000 0.00002 0.00002 3.14145 D1 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D2 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11341 0.00000 0.00000 0.00001 0.00001 -2.11340 D4 3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14157 D5 -1.02822 -0.00000 0.00000 -0.00001 -0.00001 -1.02822 D6 1.02819 -0.00000 0.00000 -0.00001 -0.00001 1.02818 D7 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D8 -0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00001 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11341 -0.00000 -0.00000 -0.00001 -0.00001 2.11341 D13 -2.11337 -0.00000 0.00000 -0.00001 -0.00001 -2.11338 D14 -3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14157 D15 -1.02819 0.00000 -0.00000 0.00001 0.00001 -1.02818 D16 1.02822 0.00000 0.00000 0.00001 0.00001 1.02822 D17 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14157 D18 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00012 0.00000 0.00000 -0.00001 -0.00001 0.00011 D22 0.00015 -0.00000 0.00000 -0.00002 -0.00002 0.00013 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-6.866980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.34 -DE/DX = -0.0007 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2053 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3551 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2053 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3551 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.1913 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9709 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.1951 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9709 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9098 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7246 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3655 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.91 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7251 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3649 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6092 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7994 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7994 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1196 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1195 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9519 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2156 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6092 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7994 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.7995 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1194 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1196 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3648 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8656 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.217 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4577 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5618 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0062 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9906 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0009 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0873 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0894 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9993 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9124 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9108 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9993 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.001 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9996 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0006 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.001 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0895 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0873 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9992 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9107 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9125 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9989 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0013 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0004 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0068 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0085 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00928297 RMS(Int)= 0.00365489 Iteration 2 RMS(Cart)= 0.00002841 RMS(Int)= 0.00365487 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00365487 Iteration 1 RMS(Cart)= 0.00250353 RMS(Int)= 0.00098812 Iteration 2 RMS(Cart)= 0.00067651 RMS(Int)= 0.00108123 Iteration 3 RMS(Cart)= 0.00018294 RMS(Int)= 0.00113461 Iteration 4 RMS(Cart)= 0.00004948 RMS(Int)= 0.00115073 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00115521 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115642 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.141481 0.000004 -1.331975 2 6 0 0.142343 0.000027 5.031698 3 6 0 0.125192 -0.000059 6.534103 4 1 0 -0.902444 -0.000140 6.887051 5 1 0 0.651338 -0.879613 6.909851 6 1 0 0.651229 0.879519 6.909947 7 8 0 -0.824034 0.000021 4.305572 8 8 0 1.405428 0.000105 4.535981 9 1 0 1.340153 0.000155 3.561757 10 6 0 -0.126844 -0.000054 -2.834409 11 1 0 0.900201 -0.000121 -3.189075 12 1 0 -0.653607 -0.879609 -3.209290 13 1 0 -0.653518 0.879523 -3.209361 14 8 0 0.826100 -0.000027 -0.607477 15 8 0 -1.403750 0.000112 -0.834152 16 1 0 -1.336888 0.000157 0.139973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.369999 0.000000 3 C 7.870597 1.502503 0.000000 4 H 8.254177 2.129298 1.086558 0.000000 5 H 8.326463 2.135486 1.091618 1.785561 0.000000 6 H 8.326536 2.135483 1.091618 1.785560 1.759132 7 O 5.678715 1.208777 2.422268 2.582670 3.119735 8 O 6.068430 1.356879 2.373077 3.294511 2.641555 9 H 5.113106 1.896175 3.211070 4.010838 3.529617 10 C 1.502506 7.870712 9.371902 9.752350 9.814774 11 H 2.129301 8.255632 9.754016 10.236104 10.140204 12 H 2.135487 8.325934 9.813962 10.137627 10.202936 13 H 2.135490 8.325982 9.814028 10.137717 10.353534 14 O 1.208765 5.680477 7.175892 7.691281 7.570629 15 O 1.356890 6.066185 7.525214 7.737459 8.060204 16 H 1.896213 5.110489 6.559160 6.761050 7.110435 6 7 8 9 10 6 H 0.000000 7 O 3.119726 0.000000 8 O 2.641571 2.241336 0.000000 9 H 3.529628 2.288442 0.976409 0.000000 10 C 9.814862 7.173939 7.527982 6.562242 0.000000 11 H 10.140315 7.690430 7.741560 6.765152 1.086558 12 H 10.353554 7.568087 8.062428 7.113096 1.091619 13 H 10.203076 7.568145 8.062442 7.113090 1.091618 14 O 7.570722 5.182758 5.175981 4.200804 2.422257 15 O 8.060233 5.172314 6.060513 5.181990 2.373082 16 H 7.110446 4.197051 5.181234 4.344554 3.211098 11 12 13 14 15 11 H 0.000000 12 H 1.785560 0.000000 13 H 1.785561 1.759132 0.000000 14 O 2.582661 3.119716 3.119725 0.000000 15 O 3.294518 2.641572 2.641559 2.241342 0.000000 16 H 4.010875 3.529649 3.529634 2.288492 0.976417 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6465040 0.3707892 0.3494416 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 325.7686326566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.20D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001588 -0.000006 -0.000003 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342092316 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127947 0.000001781 0.008499724 2 6 -0.002131177 -0.000001338 -0.008507626 3 6 0.000143467 0.000000518 -0.000702575 4 1 -0.000016103 0.000000055 -0.000093591 5 1 -0.000004901 -0.000014988 -0.000070453 6 1 -0.000004889 0.000015050 -0.000070118 7 8 0.002574667 0.000000511 0.004927254 8 8 0.000176784 0.000000703 -0.002090473 9 1 -0.000766706 -0.000000519 0.005634472 10 6 -0.000143592 -0.000000585 0.000702592 11 1 0.000016318 -0.000000048 0.000093719 12 1 0.000005001 -0.000014976 0.000070023 13 1 0.000005025 0.000014936 0.000070397 14 8 -0.002571103 -0.000000417 -0.004914643 15 8 -0.000169597 0.000000049 0.002092533 16 1 0.000758858 -0.000000732 -0.005641237 ------------------------------------------------------------------- Cartesian Forces: Max 0.008507626 RMS 0.002457881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005432078 RMS 0.001231335 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00565 0.00744 0.00744 0.01690 0.02737 Eigenvalues --- 0.02775 0.03162 0.03582 0.03803 0.03960 Eigenvalues --- 0.07000 0.07247 0.07448 0.07452 0.07552 Eigenvalues --- 0.07577 0.11634 0.11854 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22446 Eigenvalues --- 0.23842 0.26763 0.30457 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42011 0.45075 0.53262 0.62296 0.86396 Eigenvalues --- 0.898631000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66419440D-04 EMin= 5.64700286D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00911148 RMS(Int)= 0.00002258 Iteration 2 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.03755 -0.00543 0.00000 0.00000 0.00000 12.03755 R2 2.83932 -0.00094 0.00000 -0.00001 -0.00001 2.83932 R3 2.28423 -0.00358 0.00000 -0.00669 -0.00669 2.27754 R4 2.56415 -0.00113 0.00000 -0.00328 -0.00328 2.56087 R5 2.83932 -0.00094 0.00000 -0.00001 -0.00001 2.83931 R6 2.28426 -0.00359 0.00000 -0.00671 -0.00671 2.27755 R7 2.56413 -0.00113 0.00000 -0.00326 -0.00326 2.56087 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.93128 0.00222 0.00000 0.04604 0.04605 7.97733 R12 1.84515 -0.00334 0.00000 -0.01050 -0.01049 1.83466 R13 7.93837 0.00222 0.00000 0.04630 0.04631 7.98468 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84516 -0.00335 0.00000 -0.01051 -0.01050 1.83466 A1 2.20377 -0.00027 0.00000 -0.00619 -0.00618 2.19759 A2 1.95620 -0.00052 0.00000 -0.00629 -0.00628 1.94992 A3 2.12322 0.00080 0.00000 0.01247 0.01246 2.13568 A4 2.20377 -0.00028 0.00000 -0.00619 -0.00618 2.19759 A5 1.95620 -0.00052 0.00000 -0.00629 -0.00628 1.94992 A6 2.12321 0.00080 0.00000 0.01247 0.01246 2.13567 A7 1.91304 -0.00011 0.00000 -0.00001 -0.00001 1.91303 A8 1.91637 -0.00006 0.00000 0.00000 0.00000 1.91637 A9 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91637 A10 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A11 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92194 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33769 -0.00047 0.00000 0.00036 0.00036 2.33804 A14 1.87789 -0.00118 0.00000 -0.00679 -0.00679 1.87110 A15 1.91304 -0.00011 0.00000 -0.00001 -0.00001 1.91303 A16 1.91636 -0.00006 0.00000 0.00000 0.00000 1.91637 A17 1.91637 -0.00006 0.00000 0.00000 0.00000 1.91637 A18 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A19 1.92195 0.00008 0.00000 -0.00000 -0.00000 1.92195 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33619 -0.00047 0.00000 0.00029 0.00029 2.33648 A22 1.87792 -0.00118 0.00000 -0.00680 -0.00680 1.87113 A23 3.08582 0.00085 0.00000 -0.00604 -0.00603 3.07978 A24 3.08762 0.00085 0.00000 -0.00596 -0.00596 3.08167 A25 3.14169 -0.00000 0.00000 0.00001 0.00001 3.14170 A26 3.14145 0.00000 0.00000 -0.00002 -0.00002 3.14143 D1 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11340 0.00001 0.00000 0.00000 0.00000 -2.11340 D4 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D5 -1.02822 -0.00001 0.00000 0.00000 0.00000 -1.02822 D6 1.02818 0.00001 0.00000 0.00002 0.00002 1.02820 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14159 D8 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D12 2.11341 -0.00001 0.00000 -0.00000 -0.00000 2.11340 D13 -2.11338 0.00001 0.00000 0.00001 0.00001 -2.11337 D14 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -1.02818 -0.00001 0.00000 -0.00001 -0.00001 -1.02819 D16 1.02822 0.00001 0.00000 0.00000 0.00000 1.02822 D17 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00011 -0.00000 0.00000 -0.00001 -0.00001 0.00011 D22 0.00013 -0.00000 0.00000 0.00000 0.00000 0.00013 Item Value Threshold Converged? Maximum Force 0.003229 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.033919 0.001800 NO RMS Displacement 0.009116 0.001200 NO Predicted change in Energy=-1.841546D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146142 0.000014 -1.331767 2 6 0 0.147042 0.000026 5.031482 3 6 0 0.124851 -0.000066 6.533817 4 1 0 -0.903968 -0.000150 6.883303 5 1 0 0.649727 -0.879623 6.911328 6 1 0 0.649617 0.879513 6.911432 7 8 0 -0.818538 0.000025 4.310215 8 8 0 1.413235 0.000114 4.548575 9 1 0 1.351092 0.000172 3.579706 10 6 0 -0.126561 -0.000062 -2.834141 11 1 0 0.901649 -0.000137 -3.185413 12 1 0 -0.652085 -0.879620 -3.210748 13 1 0 -0.651989 0.879516 -3.210837 14 8 0 0.820690 -0.000015 -0.612182 15 8 0 -1.411498 0.000121 -0.846670 16 1 0 -1.347702 0.000172 0.122093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.369999 0.000000 3 C 7.870251 1.502499 0.000000 4 H 8.249949 2.129286 1.086558 0.000000 5 H 8.328012 2.135485 1.091618 1.785561 0.000000 6 H 8.328090 2.135483 1.091618 1.785560 1.759136 7 O 5.681907 1.205227 2.415448 2.574505 3.113739 8 O 6.083590 1.355154 2.366669 3.289435 2.634290 9 H 5.134615 1.886104 3.198506 3.999880 3.516483 10 C 1.502502 7.870381 9.371332 9.748491 9.815825 11 H 2.129289 8.251472 9.750223 10.229334 10.138103 12 H 2.135487 8.327469 9.814978 10.135421 10.205446 13 H 2.135488 8.327531 9.815061 10.135529 10.356025 14 O 1.205225 5.683727 7.179798 7.691342 7.576684 15 O 1.355154 6.081260 7.538698 7.746616 8.075217 16 H 1.886122 5.131897 6.578649 6.775755 7.131443 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634303 2.244465 0.000000 9 H 3.516490 2.289309 0.970859 0.000000 10 C 9.815921 7.177789 7.541582 6.581861 0.000000 11 H 10.138224 7.690480 7.750889 6.780032 1.086558 12 H 10.356037 7.574059 8.077535 7.134215 1.091618 13 H 10.205611 7.574131 8.077559 7.134217 1.091618 14 O 7.576781 5.188166 5.194663 4.225311 2.415448 15 O 8.075250 5.190863 6.089974 5.217730 2.366665 16 H 7.131455 4.221419 5.216945 4.386180 3.198516 11 12 13 14 15 11 H 0.000000 12 H 1.785560 0.000000 13 H 1.785560 1.759136 0.000000 14 O 2.574504 3.113730 3.113738 0.000000 15 O 3.289433 2.634296 2.634288 2.244470 0.000000 16 H 3.999897 3.516496 3.516487 2.289342 0.970861 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6313248 0.3699285 0.3486190 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 325.9721990688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.22D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001802 0.000008 -0.000000 Rot= 1.000000 -0.000000 -0.000262 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342276960 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045020 0.000000014 0.000987524 2 6 -0.000045821 -0.000000182 -0.000987514 3 6 0.000000023 0.000000043 -0.000000285 4 1 -0.000000132 0.000000003 -0.000000007 5 1 -0.000000025 -0.000000026 -0.000000119 6 1 -0.000000013 0.000000016 -0.000000098 7 8 0.000004266 0.000000152 0.000021100 8 8 -0.000001704 0.000000210 0.000000926 9 1 0.000003901 -0.000000223 0.000020929 10 6 0.000000039 -0.000000143 0.000000280 11 1 0.000000134 -0.000000001 -0.000000015 12 1 0.000000017 -0.000000005 0.000000097 13 1 0.000000033 0.000000023 0.000000132 14 8 -0.000003958 0.000000167 -0.000021657 15 8 0.000001968 0.000000320 -0.000000888 16 1 -0.000003750 -0.000000368 -0.000020404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987524 RMS 0.000201885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716370 RMS 0.000104047 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 90 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 3.8590D-01 2.1689D-01 Trust test= 1.00D+00 RLast= 7.23D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00567 0.00744 0.00744 0.01692 0.02746 Eigenvalues --- 0.02779 0.03169 0.03583 0.03807 0.03961 Eigenvalues --- 0.07020 0.07268 0.07448 0.07452 0.07552 Eigenvalues --- 0.07579 0.11640 0.11855 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22445 Eigenvalues --- 0.23851 0.26771 0.30459 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42001 0.45079 0.53295 0.62290 0.86447 Eigenvalues --- 0.898671000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.67262498D-03 Quartic linear search produced a step of 0.00550. Iteration 1 RMS(Cart)= 0.00016704 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.03755 -0.00072 0.00000 0.00000 0.00000 12.03756 R2 2.83932 -0.00000 -0.00000 0.00002 0.00002 2.83933 R3 2.27754 -0.00009 -0.00004 0.00000 -0.00003 2.27751 R4 2.56087 -0.00004 -0.00002 -0.00000 -0.00002 2.56085 R5 2.83931 -0.00000 -0.00000 0.00002 0.00002 2.83933 R6 2.27755 -0.00009 -0.00004 0.00000 -0.00003 2.27752 R7 2.56087 -0.00004 -0.00002 -0.00000 -0.00002 2.56085 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 7.97733 -0.00011 0.00025 0.00013 0.00038 7.97771 R12 1.83466 -0.00014 -0.00006 0.00001 -0.00005 1.83461 R13 7.98468 -0.00011 0.00025 0.00014 0.00040 7.98508 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83466 -0.00014 -0.00006 0.00001 -0.00005 1.83462 A1 2.19759 -0.00008 -0.00003 -0.00001 -0.00005 2.19754 A2 1.94992 -0.00008 -0.00003 -0.00001 -0.00004 1.94987 A3 2.13568 0.00016 0.00007 0.00002 0.00009 2.13577 A4 2.19759 -0.00008 -0.00003 -0.00001 -0.00005 2.19754 A5 1.94992 -0.00008 -0.00003 -0.00001 -0.00004 1.94988 A6 2.13567 0.00016 0.00007 0.00002 0.00009 2.13576 A7 1.91303 -0.00000 -0.00000 0.00000 0.00000 1.91303 A8 1.91637 -0.00000 0.00000 0.00001 0.00001 1.91638 A9 1.91637 -0.00000 0.00000 0.00000 0.00000 1.91637 A10 1.92195 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A11 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A12 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87386 A13 2.33804 0.00001 0.00000 0.00015 0.00015 2.33819 A14 1.87110 -0.00009 -0.00004 0.00002 -0.00002 1.87108 A15 1.91303 0.00000 -0.00000 0.00000 0.00000 1.91303 A16 1.91637 -0.00000 0.00000 0.00000 0.00000 1.91637 A17 1.91637 -0.00000 0.00000 0.00001 0.00001 1.91638 A18 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A19 1.92195 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A20 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87386 A21 2.33648 0.00001 0.00000 0.00015 0.00015 2.33663 A22 1.87113 -0.00009 -0.00004 0.00002 -0.00002 1.87110 A23 3.07978 -0.00008 -0.00003 -0.00019 -0.00023 3.07956 A24 3.08167 -0.00008 -0.00003 -0.00019 -0.00022 3.08145 A25 3.14170 -0.00000 0.00000 -0.00002 -0.00002 3.14168 A26 3.14143 0.00000 -0.00000 0.00002 0.00002 3.14145 D1 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 D2 2.11337 0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11340 -0.00000 0.00000 0.00001 0.00001 -2.11339 D4 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02822 0.00000 0.00000 -0.00001 -0.00001 -1.02822 D6 1.02820 0.00000 0.00000 -0.00001 -0.00001 1.02819 D7 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11340 0.00000 -0.00000 -0.00001 -0.00001 2.11340 D13 -2.11337 0.00000 0.00000 -0.00001 -0.00001 -2.11338 D14 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14157 D15 -1.02819 -0.00000 -0.00000 0.00001 0.00001 -1.02818 D16 1.02822 -0.00000 0.00000 0.00001 0.00001 1.02823 D17 -3.14157 -0.00000 0.00000 0.00001 0.00001 -3.14156 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00011 -0.00000 -0.00000 -0.00001 -0.00001 0.00009 D22 0.00013 -0.00000 0.00000 -0.00003 -0.00003 0.00010 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000559 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-8.203712D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.37 -DE/DX = -0.0007 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2052 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3552 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2052 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3552 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.2214 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9709 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.2253 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9709 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9125 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7219 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3656 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9127 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7224 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3649 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6087 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.7999 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.7998 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1194 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1193 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.96 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.2062 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6086 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.7999 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1193 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1194 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3649 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8706 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.2076 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4585 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5665 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0059 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9908 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0006 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0874 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0888 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9994 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9126 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9113 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 179.9997 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) -0.0003 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9996 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0005 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0009 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0891 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0871 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9991 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9109 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9129 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9984 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0015 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0001 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0002 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.006 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0074 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00929236 RMS(Int)= 0.00365434 Iteration 2 RMS(Cart)= 0.00002861 RMS(Int)= 0.00365432 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00365432 Iteration 1 RMS(Cart)= 0.00250528 RMS(Int)= 0.00098768 Iteration 2 RMS(Cart)= 0.00067678 RMS(Int)= 0.00108074 Iteration 3 RMS(Cart)= 0.00018296 RMS(Int)= 0.00113407 Iteration 4 RMS(Cart)= 0.00004947 RMS(Int)= 0.00115016 Iteration 5 RMS(Cart)= 0.00001338 RMS(Int)= 0.00115463 Iteration 6 RMS(Cart)= 0.00000362 RMS(Int)= 0.00115585 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.142974 0.000004 -1.346928 2 6 0 0.143870 0.000030 5.046640 3 6 0 0.126416 -0.000057 6.549046 4 1 0 -0.901295 -0.000131 6.901777 5 1 0 0.652474 -0.879615 6.924909 6 1 0 0.652378 0.879518 6.925005 7 8 0 -0.822300 0.000029 4.320296 8 8 0 1.407122 0.000097 4.551223 9 1 0 1.341935 0.000145 3.577017 10 6 0 -0.128126 -0.000052 -2.849365 11 1 0 0.898972 -0.000113 -3.203877 12 1 0 -0.654826 -0.879609 -3.224329 13 1 0 -0.654747 0.879523 -3.224398 14 8 0 0.824445 -0.000017 -0.622272 15 8 0 -1.405380 0.000102 -0.849327 16 1 0 -1.338545 0.000147 0.124776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.399999 0.000000 3 C 7.900568 1.502508 0.000000 4 H 8.283488 2.129296 1.086558 0.000000 5 H 8.356419 2.135497 1.091619 1.785560 0.000000 6 H 8.356494 2.135494 1.091619 1.785559 1.759133 7 O 5.707794 1.208743 2.422270 2.582689 3.119733 8 O 6.098441 1.356925 2.373079 3.294524 2.641547 9 H 5.142975 1.896088 3.210988 4.010748 3.529548 10 C 1.502511 7.900688 9.401858 9.781746 9.844765 11 H 2.129298 8.284999 9.783473 10.264755 10.169886 12 H 2.135497 8.355873 9.843923 10.167215 10.233087 13 H 2.135500 8.355918 9.843988 10.167300 10.383247 14 O 1.208730 5.709618 7.205210 7.719423 7.600210 15 O 1.356936 6.096113 7.555284 7.767478 8.089957 16 H 1.896128 5.140263 6.589186 6.791092 7.140024 6 7 8 9 10 6 H 0.000000 7 O 3.119725 0.000000 8 O 2.641563 2.241350 0.000000 9 H 3.529562 2.288313 0.976384 0.000000 10 C 9.844853 7.203188 7.558154 6.592380 0.000000 11 H 10.169995 7.718546 7.771730 6.795347 1.086558 12 H 10.383270 7.597578 8.092264 7.142782 1.091619 13 H 10.233228 7.597631 8.092279 7.142779 1.091619 14 O 7.600301 5.209678 5.206204 4.231055 2.422259 15 O 8.089992 5.202402 6.089015 5.209631 2.373084 16 H 7.140041 4.227162 5.208851 4.370691 3.211016 11 12 13 14 15 11 H 0.000000 12 H 1.785559 0.000000 13 H 1.785559 1.759133 0.000000 14 O 2.582681 3.119716 3.119722 0.000000 15 O 3.294532 2.641564 2.641552 2.241355 0.000000 16 H 4.010786 3.529582 3.529567 2.288363 0.976392 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6463171 0.3676311 0.3466345 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 325.3743296303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.24D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001580 -0.000007 -0.000003 Rot= 1.000000 0.000000 0.000226 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342039726 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126713 0.000002373 0.008465930 2 6 -0.002130038 -0.000001860 -0.008474054 3 6 0.000143433 0.000000697 -0.000701741 4 1 -0.000016061 0.000000071 -0.000093603 5 1 -0.000004990 -0.000014958 -0.000070681 6 1 -0.000004974 0.000015041 -0.000070232 7 8 0.002574369 0.000000655 0.004927189 8 8 0.000177197 0.000000763 -0.002089532 9 1 -0.000766086 -0.000000418 0.005631868 10 6 -0.000143565 -0.000000734 0.000701750 11 1 0.000016286 -0.000000067 0.000093727 12 1 0.000005091 -0.000014972 0.000070127 13 1 0.000005113 0.000014901 0.000070620 14 8 -0.002570599 -0.000000664 -0.004914180 15 8 -0.000169746 -0.000000128 0.002091788 16 1 0.000757857 -0.000000702 -0.005638977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008474054 RMS 0.002452666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005406834 RMS 0.001228779 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00562 0.00744 0.00744 0.01687 0.02736 Eigenvalues --- 0.02776 0.03160 0.03582 0.03803 0.03960 Eigenvalues --- 0.07007 0.07254 0.07448 0.07452 0.07552 Eigenvalues --- 0.07577 0.11636 0.11854 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22447 Eigenvalues --- 0.23845 0.26765 0.30458 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42015 0.45075 0.53267 0.62301 0.86401 Eigenvalues --- 0.898691000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.66211328D-04 EMin= 5.62168785D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00915237 RMS(Int)= 0.00002275 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000303 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.09425 -0.00541 0.00000 0.00000 0.00000 12.09425 R2 2.83933 -0.00094 0.00000 -0.00001 -0.00001 2.83933 R3 2.28417 -0.00358 0.00000 -0.00669 -0.00669 2.27748 R4 2.56424 -0.00113 0.00000 -0.00328 -0.00328 2.56096 R5 2.83933 -0.00094 0.00000 -0.00001 -0.00001 2.83932 R6 2.28419 -0.00359 0.00000 -0.00671 -0.00671 2.27748 R7 2.56422 -0.00113 0.00000 -0.00326 -0.00326 2.56096 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 7.98818 0.00223 0.00000 0.04607 0.04608 8.03426 R12 1.84510 -0.00334 0.00000 -0.01049 -0.01048 1.83462 R13 7.99553 0.00222 0.00000 0.04633 0.04634 8.04188 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84511 -0.00334 0.00000 -0.01050 -0.01049 1.83462 A1 2.20381 -0.00027 0.00000 -0.00619 -0.00618 2.19763 A2 1.95615 -0.00052 0.00000 -0.00628 -0.00628 1.94987 A3 2.12322 0.00079 0.00000 0.01247 0.01246 2.13568 A4 2.20382 -0.00027 0.00000 -0.00619 -0.00618 2.19764 A5 1.95616 -0.00052 0.00000 -0.00628 -0.00628 1.94988 A6 2.12321 0.00079 0.00000 0.01247 0.01246 2.13567 A7 1.91303 -0.00011 0.00000 -0.00001 -0.00001 1.91302 A8 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91638 A9 1.91637 -0.00006 0.00000 0.00000 0.00000 1.91638 A10 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A11 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A12 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33786 -0.00047 0.00000 0.00041 0.00041 2.33828 A14 1.87773 -0.00117 0.00000 -0.00679 -0.00678 1.87094 A15 1.91303 -0.00011 0.00000 -0.00001 -0.00001 1.91302 A16 1.91637 -0.00006 0.00000 0.00000 0.00000 1.91638 A17 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91638 A18 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A19 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A20 1.87386 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33631 -0.00047 0.00000 0.00035 0.00035 2.33666 A22 1.87776 -0.00117 0.00000 -0.00680 -0.00679 1.87097 A23 3.08579 0.00085 0.00000 -0.00610 -0.00609 3.07970 A24 3.08767 0.00085 0.00000 -0.00602 -0.00601 3.08165 A25 3.14168 -0.00000 0.00000 0.00000 0.00000 3.14168 A26 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D1 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11339 0.00001 0.00000 0.00001 0.00001 -2.11339 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.02822 -0.00001 0.00000 0.00000 0.00000 -1.02822 D6 1.02819 0.00001 0.00000 0.00002 0.00002 1.02820 D7 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.11340 -0.00001 0.00000 -0.00000 -0.00000 2.11340 D13 -2.11338 0.00001 0.00000 0.00001 0.00001 -2.11337 D14 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -1.02818 -0.00001 0.00000 -0.00001 -0.00001 -1.02819 D16 1.02823 0.00001 0.00000 -0.00000 -0.00000 1.02823 D17 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00009 -0.00000 0.00000 -0.00001 -0.00001 0.00008 D22 0.00010 -0.00000 0.00000 -0.00001 -0.00001 0.00010 Item Value Threshold Converged? Maximum Force 0.003228 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.033994 0.001800 NO RMS Displacement 0.009157 0.001200 NO Predicted change in Energy=-1.840512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147671 0.000013 -1.346717 2 6 0 0.148606 0.000027 5.046421 3 6 0 0.126052 -0.000059 6.548756 4 1 0 -0.902855 -0.000130 6.897983 5 1 0 0.650820 -0.879622 6.926405 6 1 0 0.650731 0.879515 6.926502 7 8 0 -0.816740 0.000032 4.324897 8 8 0 1.414982 0.000097 4.563862 9 1 0 1.352967 0.000149 3.595006 10 6 0 -0.127822 -0.000055 -2.849093 11 1 0 0.900455 -0.000118 -3.200171 12 1 0 -0.653264 -0.879617 -3.225805 13 1 0 -0.653185 0.879519 -3.225886 14 8 0 0.818972 -0.000003 -0.626936 15 8 0 -1.413180 0.000102 -0.861888 16 1 0 -1.349451 0.000149 0.106858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.399999 0.000000 3 C 7.900216 1.502504 0.000000 4 H 8.279213 2.129284 1.086558 0.000000 5 H 8.357983 2.135495 1.091618 1.785559 0.000000 6 H 8.358057 2.135493 1.091619 1.785558 1.759137 7 O 5.710942 1.205193 2.415451 2.574526 3.113738 8 O 6.113659 1.355201 2.366674 3.289451 2.634285 9 H 5.164547 1.886025 3.198431 3.999798 3.516422 10 C 1.502507 7.900351 9.401277 9.777840 9.845825 11 H 2.129286 8.280794 9.779636 10.257906 10.167761 12 H 2.135497 8.357422 9.844948 10.164983 10.235624 13 H 2.135498 8.357478 9.845024 10.165079 10.385760 14 O 1.205191 5.712825 7.209070 7.719397 7.606245 15 O 1.355202 6.111243 7.568810 7.776633 8.105030 16 H 1.886042 5.161730 6.608718 6.805793 7.161096 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634297 2.244479 0.000000 9 H 3.516430 2.289185 0.970838 0.000000 10 C 9.845915 7.206992 7.571799 6.612046 0.000000 11 H 10.167872 7.718510 7.781063 6.810227 1.086558 12 H 10.385773 7.603526 8.107432 7.163967 1.091619 13 H 10.235779 7.603590 8.107457 7.163973 1.091619 14 O 7.606332 5.214998 5.224903 4.255578 2.415450 15 O 8.105067 5.220965 6.118600 5.245520 2.366671 16 H 7.161114 4.251545 5.244709 4.412509 3.198441 11 12 13 14 15 11 H 0.000000 12 H 1.785558 0.000000 13 H 1.785559 1.759137 0.000000 14 O 2.574524 3.113731 3.113735 0.000000 15 O 3.289449 2.634290 2.634284 2.244484 0.000000 16 H 3.999815 3.516435 3.516428 2.289217 0.970840 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6311211 0.3667795 0.3458202 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 325.5793160382 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.27D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001813 0.000006 -0.000000 Rot= 1.000000 -0.000000 -0.000263 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342224269 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043091 0.000000492 0.000955125 2 6 -0.000043878 -0.000000568 -0.000955044 3 6 0.000000049 0.000000188 0.000000199 4 1 -0.000000120 0.000000017 -0.000000074 5 1 -0.000000113 0.000000006 -0.000000307 6 1 -0.000000100 0.000000003 -0.000000192 7 8 0.000003875 0.000000246 0.000020044 8 8 -0.000002579 0.000000224 0.000001820 9 1 0.000005275 -0.000000122 0.000020191 10 6 0.000000013 -0.000000243 -0.000000214 11 1 0.000000124 -0.000000015 0.000000043 12 1 0.000000105 0.000000001 0.000000190 13 1 0.000000116 -0.000000008 0.000000314 14 8 -0.000003518 -0.000000046 -0.000020652 15 8 0.000002840 0.000000109 -0.000001695 16 1 -0.000005179 -0.000000284 -0.000019749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955125 RMS 0.000195250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693383 RMS 0.000100709 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 91 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.85D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.23D-02 DXNew= 3.8590D-01 2.1702D-01 Trust test= 1.00D+00 RLast= 7.23D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00744 0.00744 0.01689 0.02746 Eigenvalues --- 0.02780 0.03166 0.03583 0.03806 0.03961 Eigenvalues --- 0.07029 0.07275 0.07448 0.07452 0.07552 Eigenvalues --- 0.07580 0.11644 0.11855 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22446 Eigenvalues --- 0.23854 0.26773 0.30461 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42007 0.45079 0.53302 0.62294 0.86457 Eigenvalues --- 0.898731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.64780680D-03 Quartic linear search produced a step of 0.00554. Iteration 1 RMS(Cart)= 0.00019513 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.09425 -0.00069 0.00000 0.00000 0.00000 12.09425 R2 2.83933 -0.00000 -0.00000 0.00002 0.00002 2.83934 R3 2.27748 -0.00008 -0.00004 0.00000 -0.00003 2.27745 R4 2.56096 -0.00004 -0.00002 -0.00000 -0.00002 2.56094 R5 2.83932 -0.00000 -0.00000 0.00002 0.00002 2.83934 R6 2.27748 -0.00008 -0.00004 0.00000 -0.00003 2.27745 R7 2.56096 -0.00004 -0.00002 -0.00000 -0.00002 2.56094 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.03426 -0.00011 0.00026 0.00015 0.00041 8.03466 R12 1.83462 -0.00013 -0.00006 0.00001 -0.00005 1.83457 R13 8.04188 -0.00011 0.00026 0.00016 0.00042 8.04230 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83462 -0.00013 -0.00006 0.00001 -0.00005 1.83458 A1 2.19763 -0.00008 -0.00003 -0.00001 -0.00005 2.19758 A2 1.94987 -0.00008 -0.00003 -0.00001 -0.00004 1.94983 A3 2.13568 0.00016 0.00007 0.00002 0.00009 2.13577 A4 2.19764 -0.00008 -0.00003 -0.00001 -0.00005 2.19759 A5 1.94988 -0.00008 -0.00003 -0.00001 -0.00004 1.94983 A6 2.13567 0.00016 0.00007 0.00002 0.00009 2.13576 A7 1.91302 -0.00000 -0.00000 0.00000 0.00000 1.91302 A8 1.91638 -0.00000 0.00000 0.00001 0.00001 1.91638 A9 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A10 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A11 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A12 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87387 A13 2.33828 0.00001 0.00000 0.00019 0.00019 2.33846 A14 1.87094 -0.00008 -0.00004 0.00002 -0.00002 1.87093 A15 1.91302 -0.00000 -0.00000 0.00000 0.00000 1.91302 A16 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91638 A17 1.91638 -0.00000 0.00000 0.00001 0.00001 1.91638 A18 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A19 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A20 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87387 A21 2.33666 0.00001 0.00000 0.00018 0.00019 2.33684 A22 1.87097 -0.00008 -0.00004 0.00002 -0.00002 1.87095 A23 3.07970 -0.00008 -0.00003 -0.00023 -0.00026 3.07944 A24 3.08165 -0.00008 -0.00003 -0.00022 -0.00026 3.08140 A25 3.14168 -0.00000 0.00000 -0.00002 -0.00002 3.14166 A26 3.14145 0.00000 -0.00000 0.00002 0.00002 3.14147 D1 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 D2 2.11337 -0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11339 -0.00000 0.00000 0.00001 0.00001 -2.11338 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02822 0.00000 0.00000 -0.00001 -0.00001 -1.02823 D6 1.02820 0.00000 0.00000 -0.00001 -0.00001 1.02820 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 2.11340 0.00000 -0.00000 -0.00001 -0.00001 2.11339 D13 -2.11337 0.00000 0.00000 -0.00001 -0.00001 -2.11338 D14 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14157 D15 -1.02819 -0.00000 -0.00000 0.00001 0.00001 -1.02819 D16 1.02823 -0.00000 -0.00000 0.00001 0.00001 1.02823 D17 -3.14156 -0.00000 0.00000 0.00001 0.00001 -3.14155 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 D21 0.00008 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 D22 0.00010 -0.00000 -0.00000 -0.00003 -0.00003 0.00007 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000653 0.001800 YES RMS Displacement 0.000195 0.001200 YES Predicted change in Energy=-9.599200D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.4 -DE/DX = -0.0007 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2052 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3552 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2052 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3552 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.2515 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.2556 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9151 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7193 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3656 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9152 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7197 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.365 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6081 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8004 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8002 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1192 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1192 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3649 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9734 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1972 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6081 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8003 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8004 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1191 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1192 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3649 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8806 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1985 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4539 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5658 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.005 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.992 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) -0.0003 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0875 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0881 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9996 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9127 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9117 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) 180.0002 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0004 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9996 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0007 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0886 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.087 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9991 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9112 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9131 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9981 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0045 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0055 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00930217 RMS(Int)= 0.00365373 Iteration 2 RMS(Cart)= 0.00002880 RMS(Int)= 0.00365372 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00365372 Iteration 1 RMS(Cart)= 0.00250704 RMS(Int)= 0.00098719 Iteration 2 RMS(Cart)= 0.00067703 RMS(Int)= 0.00108018 Iteration 3 RMS(Cart)= 0.00018297 RMS(Int)= 0.00113346 Iteration 4 RMS(Cart)= 0.00004946 RMS(Int)= 0.00114953 Iteration 5 RMS(Cart)= 0.00001337 RMS(Int)= 0.00115399 Iteration 6 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115521 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.144514 0.000003 -1.361879 2 6 0 0.145444 0.000031 5.061580 3 6 0 0.127627 -0.000049 6.563987 4 1 0 -0.900172 -0.000108 6.916459 5 1 0 0.653576 -0.879613 6.939988 6 1 0 0.653504 0.879521 6.940076 7 8 0 -0.820492 0.000036 4.334980 8 8 0 1.408881 0.000079 4.566513 9 1 0 1.343824 0.000119 3.592323 10 6 0 -0.129397 -0.000045 -2.864318 11 1 0 0.897768 -0.000092 -3.218636 12 1 0 -0.656014 -0.879606 -3.239389 13 1 0 -0.655954 0.879527 -3.239448 14 8 0 0.822718 -0.000006 -0.637028 15 8 0 -1.407073 0.000081 -0.864548 16 1 0 -1.340307 0.000123 0.109536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.429999 0.000000 3 C 7.930536 1.502513 0.000000 4 H 8.312755 2.129293 1.086558 0.000000 5 H 8.386397 2.135507 1.091619 1.785558 0.000000 6 H 8.386467 2.135504 1.091619 1.785557 1.759134 7 O 5.736824 1.208709 2.422271 2.582708 3.119731 8 O 6.128529 1.356969 2.373080 3.294536 2.641539 9 H 5.172935 1.896004 3.210907 4.010661 3.529481 10 C 1.502516 7.930661 9.431807 9.811100 9.874771 11 H 2.129296 8.314323 9.812891 10.293335 10.199551 12 H 2.135507 8.385832 9.873899 10.196783 10.263272 13 H 2.135510 8.385870 9.873955 10.196855 10.412990 14 O 1.208696 5.738713 7.234484 7.747484 7.629777 15 O 1.356980 6.126116 7.585409 7.797500 8.119785 16 H 1.896044 5.170125 6.619273 6.821138 7.169699 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641555 2.241364 0.000000 9 H 3.529496 2.288188 0.976360 0.000000 10 C 9.874852 7.232393 7.588383 6.622582 0.000000 11 H 10.199648 7.746583 7.801909 6.825550 1.086558 12 H 10.413015 7.627050 8.122176 7.172556 1.091619 13 H 10.263401 7.627093 8.122192 7.172557 1.091619 14 O 7.629856 5.236507 5.236452 4.261333 2.422260 15 O 8.119824 5.232511 6.117681 5.237474 2.373086 16 H 7.169721 4.257299 5.236667 4.397086 3.210936 11 12 13 14 15 11 H 0.000000 12 H 1.785557 0.000000 13 H 1.785558 1.759134 0.000000 14 O 2.582699 3.119716 3.119718 0.000000 15 O 3.294545 2.641555 2.641545 2.241369 0.000000 16 H 4.010699 3.529515 3.529502 2.288238 0.976369 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6461081 0.3645111 0.3438587 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.9836236481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.29D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001574 -0.000008 -0.000003 Rot= 1.000000 0.000000 0.000225 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341988935 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125752 0.000002850 0.008432974 2 6 -0.002129198 -0.000002305 -0.008441360 3 6 0.000143426 0.000000840 -0.000701024 4 1 -0.000016070 0.000000085 -0.000093582 5 1 -0.000005044 -0.000014952 -0.000070838 6 1 -0.000005027 0.000015053 -0.000070296 7 8 0.002574085 0.000000769 0.004927518 8 8 0.000178144 0.000000780 -0.002088673 9 1 -0.000765978 -0.000000277 0.005629102 10 6 -0.000143564 -0.000000846 0.000701025 11 1 0.000016305 -0.000000083 0.000093701 12 1 0.000005153 -0.000014984 0.000070188 13 1 0.000005170 0.000014885 0.000070776 14 8 -0.002570119 -0.000000887 -0.004914046 15 8 -0.000170418 -0.000000324 0.002091114 16 1 0.000757381 -0.000000603 -0.005636581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008441360 RMS 0.002447622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005381883 RMS 0.001226298 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00560 0.00744 0.00744 0.01684 0.02736 Eigenvalues --- 0.02777 0.03156 0.03582 0.03802 0.03960 Eigenvalues --- 0.07016 0.07260 0.07448 0.07452 0.07552 Eigenvalues --- 0.07578 0.11641 0.11855 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22447 Eigenvalues --- 0.23848 0.26767 0.30460 0.33052 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42021 0.45075 0.53274 0.62305 0.86411 Eigenvalues --- 0.898741000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65977953D-04 EMin= 5.59726469D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920589 RMS(Int)= 0.00002298 Iteration 2 RMS(Cart)= 0.00003062 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000241 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.15094 -0.00538 0.00000 0.00000 0.00000 12.15094 R2 2.83934 -0.00094 0.00000 -0.00001 -0.00001 2.83934 R3 2.28410 -0.00358 0.00000 -0.00669 -0.00669 2.27742 R4 2.56432 -0.00113 0.00000 -0.00328 -0.00327 2.56105 R5 2.83934 -0.00094 0.00000 -0.00001 -0.00001 2.83933 R6 2.28413 -0.00359 0.00000 -0.00671 -0.00671 2.27742 R7 2.56430 -0.00113 0.00000 -0.00326 -0.00325 2.56105 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.04513 0.00223 0.00000 0.04611 0.04612 8.09124 R12 1.84505 -0.00333 0.00000 -0.01048 -0.01047 1.83458 R13 8.05275 0.00223 0.00000 0.04638 0.04639 8.09914 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84507 -0.00333 0.00000 -0.01049 -0.01049 1.83458 A1 2.20386 -0.00027 0.00000 -0.00619 -0.00618 2.19768 A2 1.95610 -0.00052 0.00000 -0.00628 -0.00628 1.94982 A3 2.12323 0.00079 0.00000 0.01247 0.01246 2.13568 A4 2.20386 -0.00027 0.00000 -0.00619 -0.00618 2.19768 A5 1.95611 -0.00051 0.00000 -0.00628 -0.00628 1.94983 A6 2.12322 0.00079 0.00000 0.01247 0.01246 2.13567 A7 1.91302 -0.00011 0.00000 -0.00001 -0.00001 1.91301 A8 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91638 A9 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91638 A10 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A11 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A12 1.87387 0.00008 0.00000 0.00001 0.00001 1.87387 A13 2.33812 -0.00047 0.00000 0.00049 0.00049 2.33861 A14 1.87757 -0.00117 0.00000 -0.00678 -0.00678 1.87079 A15 1.91302 -0.00011 0.00000 -0.00001 -0.00001 1.91301 A16 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91638 A17 1.91638 -0.00006 0.00000 0.00000 0.00000 1.91639 A18 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A19 1.92194 0.00008 0.00000 -0.00000 -0.00000 1.92194 A20 1.87387 0.00008 0.00000 0.00001 0.00001 1.87387 A21 2.33651 -0.00047 0.00000 0.00042 0.00042 2.33693 A22 1.87760 -0.00117 0.00000 -0.00679 -0.00679 1.87081 A23 3.08568 0.00086 0.00000 -0.00618 -0.00617 3.07951 A24 3.08762 0.00086 0.00000 -0.00609 -0.00609 3.08153 A25 3.14166 -0.00000 0.00000 -0.00000 -0.00000 3.14166 A26 3.14148 0.00000 0.00000 0.00001 0.00001 3.14148 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11338 D3 -2.11338 0.00001 0.00000 0.00000 0.00000 -2.11338 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.02823 -0.00001 0.00000 0.00000 0.00000 -1.02822 D6 1.02820 0.00001 0.00000 0.00002 0.00002 1.02821 D7 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D8 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00002 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.11339 -0.00001 0.00000 -0.00000 -0.00000 2.11339 D13 -2.11338 0.00001 0.00000 0.00001 0.00001 -2.11337 D14 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -1.02819 -0.00001 0.00000 -0.00001 -0.00001 -1.02820 D16 1.02823 0.00001 0.00000 -0.00000 -0.00000 1.02823 D17 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D21 0.00006 -0.00000 0.00000 -0.00002 -0.00002 0.00004 D22 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00005 Item Value Threshold Converged? Maximum Force 0.003227 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.034091 0.001800 NO RMS Displacement 0.009210 0.001200 NO Predicted change in Energy=-1.839356D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149260 0.000012 -1.361664 2 6 0 0.150231 0.000025 5.061357 3 6 0 0.127236 -0.000048 6.563690 4 1 0 -0.901777 -0.000098 6.912606 5 1 0 0.651873 -0.879617 6.941507 6 1 0 0.651814 0.879522 6.941590 7 8 0 -0.814846 0.000037 4.339528 8 8 0 1.416812 0.000072 4.579210 9 1 0 1.354979 0.000114 3.610363 10 6 0 -0.129067 -0.000045 -2.864041 11 1 0 0.899294 -0.000090 -3.214874 12 1 0 -0.654404 -0.879612 -3.240887 13 1 0 -0.654350 0.879526 -3.240954 14 8 0 0.817162 0.000009 -0.641640 15 8 0 -1.414944 0.000075 -0.877165 16 1 0 -1.351333 0.000115 0.091569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.429999 0.000000 3 C 7.930176 1.502509 0.000000 4 H 8.308419 2.129282 1.086558 0.000000 5 H 8.387980 2.135505 1.091619 1.785558 0.000000 6 H 8.388043 2.135503 1.091619 1.785557 1.759138 7 O 5.739912 1.205160 2.415454 2.574546 3.113736 8 O 6.143823 1.355247 2.366680 3.289467 2.634281 9 H 5.194592 1.885949 3.198359 3.999719 3.516363 10 C 1.502512 7.930317 9.431214 9.807135 9.875844 11 H 2.129284 8.310060 9.808995 10.286384 10.197395 12 H 2.135507 8.387399 9.874935 10.194516 10.265842 13 H 2.135508 8.387446 9.874998 10.194593 10.415533 14 O 1.205158 5.741861 7.238286 7.747346 7.635783 15 O 1.355247 6.141320 7.598990 7.806655 8.134938 16 H 1.885966 5.191675 6.638864 6.835835 7.190856 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634292 2.244492 0.000000 9 H 3.516372 2.289066 0.970818 0.000000 10 C 9.875920 7.236138 7.602086 6.642311 0.000000 11 H 10.197485 7.746435 7.811246 6.840431 1.086558 12 H 10.415545 7.632969 8.137426 7.193828 1.091619 13 H 10.265976 7.633018 8.137451 7.193839 1.091619 14 O 7.635853 5.241706 5.255174 4.285881 2.415453 15 O 8.134976 5.251095 6.147427 5.273554 2.366676 16 H 7.190878 4.281702 5.272717 4.439148 3.198369 11 12 13 14 15 11 H 0.000000 12 H 1.785557 0.000000 13 H 1.785557 1.759138 0.000000 14 O 2.574544 3.113732 3.113733 0.000000 15 O 3.289465 2.634284 2.634281 2.244497 0.000000 16 H 3.999735 3.516375 3.516370 2.289097 0.970820 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6308884 0.3636684 0.3430523 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 325.1899442923 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.31D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001829 0.000004 -0.000000 Rot= 1.000000 -0.000000 -0.000266 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342173357 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041645 0.000000811 0.000923824 2 6 -0.000042468 -0.000000806 -0.000923723 3 6 0.000000082 0.000000283 0.000000454 4 1 -0.000000160 0.000000026 -0.000000099 5 1 -0.000000162 0.000000011 -0.000000407 6 1 -0.000000149 0.000000011 -0.000000233 7 8 0.000003720 0.000000289 0.000019358 8 8 -0.000003081 0.000000207 0.000002311 9 1 0.000006252 -0.000000025 0.000019503 10 6 -0.000000015 -0.000000291 -0.000000477 11 1 0.000000165 -0.000000025 0.000000061 12 1 0.000000158 -0.000000007 0.000000235 13 1 0.000000164 -0.000000019 0.000000413 14 8 -0.000003307 -0.000000211 -0.000019928 15 8 0.000003363 -0.000000076 -0.000002136 16 1 -0.000006207 -0.000000178 -0.000019157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000923824 RMS 0.000188851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000671056 RMS 0.000097466 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 92 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 3.8590D-01 2.1721D-01 Trust test= 1.00D+00 RLast= 7.24D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00562 0.00744 0.00744 0.01686 0.02745 Eigenvalues --- 0.02780 0.03161 0.03583 0.03805 0.03961 Eigenvalues --- 0.07040 0.07282 0.07448 0.07452 0.07552 Eigenvalues --- 0.07581 0.11650 0.11856 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22447 Eigenvalues --- 0.23857 0.26775 0.30463 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42014 0.45079 0.53309 0.62298 0.86469 Eigenvalues --- 0.898781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13445770D-08 EMin= 5.62401604D-03 Quartic linear search produced a step of 0.00553. Iteration 1 RMS(Cart)= 0.00021378 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.15094 -0.00067 0.00000 0.00000 0.00000 12.15094 R2 2.83934 -0.00000 -0.00000 0.00002 0.00002 2.83935 R3 2.27742 -0.00008 -0.00004 0.00000 -0.00003 2.27739 R4 2.56105 -0.00004 -0.00002 -0.00000 -0.00002 2.56103 R5 2.83933 -0.00000 -0.00000 0.00002 0.00002 2.83935 R6 2.27742 -0.00008 -0.00004 0.00000 -0.00003 2.27739 R7 2.56105 -0.00004 -0.00002 -0.00000 -0.00002 2.56103 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.09124 -0.00011 0.00026 0.00017 0.00042 8.09167 R12 1.83458 -0.00013 -0.00006 0.00001 -0.00005 1.83453 R13 8.09914 -0.00011 0.00026 0.00018 0.00044 8.09958 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83458 -0.00013 -0.00006 0.00001 -0.00005 1.83454 A1 2.19768 -0.00008 -0.00003 -0.00001 -0.00005 2.19763 A2 1.94982 -0.00008 -0.00003 -0.00001 -0.00004 1.94978 A3 2.13568 0.00015 0.00007 0.00002 0.00009 2.13577 A4 2.19768 -0.00008 -0.00003 -0.00001 -0.00005 2.19763 A5 1.94983 -0.00008 -0.00003 -0.00001 -0.00004 1.94979 A6 2.13567 0.00015 0.00007 0.00002 0.00009 2.13577 A7 1.91301 -0.00000 -0.00000 0.00000 0.00000 1.91301 A8 1.91638 -0.00000 0.00000 0.00001 0.00001 1.91639 A9 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91639 A10 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92194 A11 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A12 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87387 A13 2.33861 0.00001 0.00000 0.00021 0.00021 2.33882 A14 1.87079 -0.00008 -0.00004 0.00002 -0.00002 1.87078 A15 1.91301 -0.00000 -0.00000 0.00000 0.00000 1.91301 A16 1.91638 -0.00000 0.00000 0.00000 0.00000 1.91639 A17 1.91639 -0.00000 0.00000 0.00001 0.00001 1.91639 A18 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92194 A19 1.92194 0.00000 -0.00000 -0.00000 -0.00000 1.92194 A20 1.87387 0.00000 0.00000 -0.00001 -0.00001 1.87387 A21 2.33693 0.00001 0.00000 0.00021 0.00021 2.33715 A22 1.87081 -0.00008 -0.00004 0.00002 -0.00002 1.87080 A23 3.07951 -0.00008 -0.00003 -0.00026 -0.00029 3.07922 A24 3.08153 -0.00008 -0.00003 -0.00025 -0.00028 3.08125 A25 3.14166 -0.00000 -0.00000 -0.00002 -0.00002 3.14164 A26 3.14148 0.00000 0.00000 0.00002 0.00002 3.14151 D1 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11338 -0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11338 -0.00000 0.00000 0.00001 0.00001 -2.11337 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02822 0.00000 0.00000 -0.00001 -0.00001 -1.02823 D6 1.02821 0.00000 0.00000 -0.00001 -0.00001 1.02820 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00003 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 2.11339 0.00000 -0.00000 -0.00001 -0.00001 2.11338 D13 -2.11337 0.00000 0.00000 -0.00001 -0.00001 -2.11337 D14 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14157 D15 -1.02820 -0.00000 -0.00000 0.00001 0.00001 -1.02819 D16 1.02823 -0.00000 -0.00000 0.00001 0.00001 1.02824 D17 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00004 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 D22 0.00005 0.00000 -0.00000 -0.00003 -0.00003 0.00002 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000715 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-1.058178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.43 -DE/DX = -0.0007 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2052 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3552 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2052 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3552 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.2817 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.2859 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9176 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7167 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3657 -DE/DX = 0.0002 ! ! A4 A(3,2,7) 125.9177 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7172 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3651 -DE/DX = 0.0002 ! ! A7 A(2,3,4) 109.6076 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8007 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8006 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1191 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.119 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.365 -DE/DX = 0.0 ! ! A13 A(2,7,16) 133.9926 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1885 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6075 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8007 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8008 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.119 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.119 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.365 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.8964 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1898 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4429 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5589 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0038 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9938 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0875 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0875 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9997 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9128 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9122 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9993 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.001 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9997 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0005 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0881 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0869 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9992 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9116 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9133 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9979 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9997 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0025 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0031 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00931244 RMS(Int)= 0.00365306 Iteration 2 RMS(Cart)= 0.00002899 RMS(Int)= 0.00365304 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00365304 Iteration 1 RMS(Cart)= 0.00250884 RMS(Int)= 0.00098665 Iteration 2 RMS(Cart)= 0.00067727 RMS(Int)= 0.00107957 Iteration 3 RMS(Cart)= 0.00018296 RMS(Int)= 0.00113278 Iteration 4 RMS(Cart)= 0.00004944 RMS(Int)= 0.00114883 Iteration 5 RMS(Cart)= 0.00001336 RMS(Int)= 0.00115329 Iteration 6 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115450 Iteration 7 RMS(Cart)= 0.00000098 RMS(Int)= 0.00115482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146104 0.000002 -1.376827 2 6 0 0.147070 0.000029 5.076516 3 6 0 0.128824 -0.000037 6.578923 4 1 0 -0.899080 -0.000076 6.931091 5 1 0 0.654644 -0.879608 6.955090 6 1 0 0.654602 0.879527 6.955163 7 8 0 -0.818602 0.000041 4.349620 8 8 0 1.410711 0.000054 4.581856 9 1 0 1.345833 0.000084 3.607676 10 6 0 -0.130654 -0.000034 -2.879268 11 1 0 0.896593 -0.000063 -3.233348 12 1 0 -0.657169 -0.879601 -3.254470 13 1 0 -0.657135 0.879534 -3.254515 14 8 0 0.820911 0.000006 -0.651741 15 8 0 -1.408837 0.000054 -0.879820 16 1 0 -1.342186 0.000088 0.094249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.459999 0.000000 3 C 7.960499 1.502518 0.000000 4 H 8.341971 2.129291 1.086558 0.000000 5 H 8.416397 2.135517 1.091619 1.785556 0.000000 6 H 8.416457 2.135513 1.091619 1.785556 1.759135 7 O 5.765800 1.208677 2.422273 2.582725 3.119729 8 O 6.158699 1.357011 2.373081 3.294548 2.641531 9 H 5.202994 1.895923 3.210829 4.010576 3.529416 10 C 1.502521 7.960630 9.461750 9.840408 9.904794 11 H 2.129293 8.343599 9.842263 10.321835 10.229194 12 H 2.135517 8.415812 9.903890 10.226326 10.293492 13 H 2.135520 8.415840 9.903933 10.226379 10.442767 14 O 1.208663 5.767755 7.263711 7.775456 7.659324 15 O 1.357022 6.156199 7.615592 7.827527 8.149697 16 H 1.895963 5.200084 6.649427 6.851187 7.199468 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641545 2.241377 0.000000 9 H 3.529431 2.288068 0.976337 0.000000 10 C 9.904862 7.261549 7.618673 6.652854 0.000000 11 H 10.229272 7.774529 7.832096 6.855759 1.086558 12 H 10.442791 7.656502 8.152173 7.202424 1.091619 13 H 10.293599 7.656530 8.152189 7.202429 1.091619 14 O 7.659387 5.263233 5.266726 4.291641 2.422262 15 O 8.149736 5.262644 6.146523 5.265532 2.373087 16 H 7.199494 4.287461 5.264699 4.423756 3.210859 11 12 13 14 15 11 H 0.000000 12 H 1.785556 0.000000 13 H 1.785556 1.759135 0.000000 14 O 2.582716 3.119716 3.119715 0.000000 15 O 3.294556 2.641545 2.641537 2.241382 0.000000 16 H 4.010615 3.529450 3.529439 2.288119 0.976346 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6458740 0.3614287 0.3411135 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.5964318397 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.33D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001572 -0.000008 -0.000003 Rot= 1.000000 0.000000 0.000225 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341939867 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125075 0.000003162 0.008401270 2 6 -0.002128652 -0.000002620 -0.008409944 3 6 0.000143396 0.000000934 -0.000700479 4 1 -0.000016051 0.000000094 -0.000093543 5 1 -0.000005067 -0.000014949 -0.000070926 6 1 -0.000005050 0.000015061 -0.000070322 7 8 0.002573821 0.000000840 0.004928297 8 8 0.000179704 0.000000758 -0.002088055 9 1 -0.000766533 -0.000000120 0.005626146 10 6 -0.000143536 -0.000000914 0.000700472 11 1 0.000016297 -0.000000094 0.000093661 12 1 0.000005185 -0.000014993 0.000070212 13 1 0.000005197 0.000014873 0.000070862 14 8 -0.002569677 -0.000001061 -0.004914265 15 8 -0.000171687 -0.000000509 0.002090645 16 1 0.000757579 -0.000000460 -0.005634029 ------------------------------------------------------------------- Cartesian Forces: Max 0.008409944 RMS 0.002442816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005357525 RMS 0.001223935 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00557 0.00744 0.00744 0.01681 0.02735 Eigenvalues --- 0.02777 0.03152 0.03582 0.03800 0.03960 Eigenvalues --- 0.07027 0.07267 0.07448 0.07452 0.07552 Eigenvalues --- 0.07579 0.11647 0.11856 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22448 Eigenvalues --- 0.23851 0.26769 0.30461 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42028 0.45075 0.53281 0.62309 0.86423 Eigenvalues --- 0.898791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65677408D-04 EMin= 5.57377945D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00926125 RMS(Int)= 0.00002321 Iteration 2 RMS(Cart)= 0.00003097 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20763 -0.00536 0.00000 0.00000 0.00000 12.20763 R2 2.83935 -0.00094 0.00000 -0.00001 -0.00001 2.83935 R3 2.28404 -0.00358 0.00000 -0.00669 -0.00668 2.27736 R4 2.56440 -0.00113 0.00000 -0.00327 -0.00327 2.56113 R5 2.83935 -0.00094 0.00000 -0.00001 -0.00001 2.83934 R6 2.28407 -0.00359 0.00000 -0.00671 -0.00671 2.27736 R7 2.56438 -0.00112 0.00000 -0.00325 -0.00325 2.56113 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.10213 0.00224 0.00000 0.04615 0.04615 8.14828 R12 1.84501 -0.00333 0.00000 -0.01047 -0.01047 1.83455 R13 8.11003 0.00223 0.00000 0.04642 0.04643 8.15646 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84503 -0.00333 0.00000 -0.01049 -0.01048 1.83455 A1 2.20390 -0.00027 0.00000 -0.00619 -0.00618 2.19772 A2 1.95605 -0.00051 0.00000 -0.00628 -0.00627 1.94978 A3 2.12323 0.00078 0.00000 0.01246 0.01245 2.13569 A4 2.20390 -0.00027 0.00000 -0.00619 -0.00618 2.19772 A5 1.95606 -0.00051 0.00000 -0.00628 -0.00627 1.94979 A6 2.12322 0.00078 0.00000 0.01246 0.01245 2.13567 A7 1.91301 -0.00011 0.00000 -0.00001 -0.00001 1.91300 A8 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91639 A9 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91639 A10 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A11 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A12 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A13 2.33847 -0.00047 0.00000 0.00057 0.00057 2.33904 A14 1.87742 -0.00117 0.00000 -0.00677 -0.00677 1.87065 A15 1.91301 -0.00011 0.00000 -0.00001 -0.00001 1.91300 A16 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91639 A17 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91639 A18 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A19 1.92194 0.00008 0.00000 0.00000 0.00000 1.92194 A20 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A21 2.33680 -0.00048 0.00000 0.00050 0.00050 2.33730 A22 1.87745 -0.00117 0.00000 -0.00679 -0.00678 1.87067 A23 3.08547 0.00086 0.00000 -0.00626 -0.00625 3.07922 A24 3.08749 0.00086 0.00000 -0.00618 -0.00617 3.08132 A25 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14164 A26 3.14151 0.00000 0.00000 0.00002 0.00002 3.14152 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11337 0.00001 0.00000 0.00000 0.00000 -2.11337 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -1.02823 -0.00001 0.00000 0.00001 0.00001 -1.02822 D6 1.02820 0.00001 0.00000 0.00002 0.00002 1.02822 D7 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D8 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00003 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 2.11338 -0.00001 0.00000 -0.00000 -0.00000 2.11338 D13 -2.11337 0.00001 0.00000 0.00001 0.00001 -2.11336 D14 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D15 -1.02819 -0.00001 0.00000 -0.00002 -0.00002 -1.02821 D16 1.02824 0.00001 0.00000 -0.00000 -0.00000 1.02823 D17 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D21 0.00003 -0.00000 0.00000 -0.00002 -0.00002 0.00001 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.003225 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.034187 0.001800 NO RMS Displacement 0.009266 0.001200 NO Predicted change in Energy=-1.837863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150901 0.000011 -1.376608 2 6 0 0.151909 0.000022 5.076290 3 6 0 0.128404 -0.000034 6.578621 4 1 0 -0.900730 -0.000061 6.927177 5 1 0 0.652891 -0.879609 6.956632 6 1 0 0.652865 0.879531 6.956695 7 8 0 -0.812867 0.000041 4.354112 8 8 0 1.418716 0.000043 4.594610 9 1 0 1.357115 0.000073 3.625767 10 6 0 -0.130297 -0.000032 -2.878985 11 1 0 0.898162 -0.000056 -3.229526 12 1 0 -0.655512 -0.879605 -3.255990 13 1 0 -0.655486 0.879535 -3.256040 14 8 0 0.815267 0.000022 -0.656298 15 8 0 -1.416780 0.000045 -0.892494 16 1 0 -1.353337 0.000075 0.076233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.459999 0.000000 3 C 7.960131 1.502515 0.000000 4 H 8.337571 2.129279 1.086558 0.000000 5 H 8.417999 2.135514 1.091619 1.785556 0.000000 6 H 8.418048 2.135512 1.091619 1.785556 1.759140 7 O 5.768826 1.205128 2.415457 2.574565 3.113734 8 O 6.174071 1.355292 2.366686 3.289483 2.634278 9 H 5.224737 1.885878 3.198292 3.999646 3.516309 10 C 1.502518 7.960279 9.461143 9.836380 9.905877 11 H 2.129281 8.339273 9.838307 10.314777 10.227003 12 H 2.135516 8.417396 9.904935 10.224021 10.296094 13 H 2.135517 8.417432 9.904983 10.224076 10.445339 14 O 1.205126 5.770842 7.267451 7.775200 7.665300 15 O 1.355292 6.171480 7.629230 7.836680 8.164931 16 H 1.885895 5.221718 6.669078 6.865878 7.220712 6 7 8 9 10 6 H 0.000000 7 O 3.113729 0.000000 8 O 2.634287 2.244505 0.000000 9 H 3.516317 2.288953 0.970799 0.000000 10 C 9.905936 7.265231 7.632435 6.672645 0.000000 11 H 10.227069 7.774264 7.841434 6.870640 1.086558 12 H 10.445349 7.662387 8.167504 7.223786 1.091619 13 H 10.296200 7.662421 8.167529 7.223800 1.091619 14 O 7.665349 5.268304 5.285470 4.316212 2.415456 15 O 8.164967 5.281248 6.176435 5.301809 2.366682 16 H 7.220737 4.311885 5.300945 4.466066 3.198302 11 12 13 14 15 11 H 0.000000 12 H 1.785556 0.000000 13 H 1.785556 1.759140 0.000000 14 O 2.574563 3.113732 3.113731 0.000000 15 O 3.289480 2.634279 2.634278 2.244510 0.000000 16 H 3.999661 3.516319 3.516317 2.288984 0.970802 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6306298 0.3605947 0.3403149 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.8040299530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.36D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001846 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000268 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342124132 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040720 0.000000909 0.000894646 2 6 -0.000041549 -0.000000844 -0.000894556 3 6 0.000000088 0.000000310 0.000000438 4 1 -0.000000161 0.000000029 -0.000000111 5 1 -0.000000164 0.000000013 -0.000000422 6 1 -0.000000152 0.000000014 -0.000000232 7 8 0.000003789 0.000000268 0.000019171 8 8 -0.000003148 0.000000156 0.000002256 9 1 0.000006614 0.000000052 0.000019252 10 6 -0.000000019 -0.000000273 -0.000000468 11 1 0.000000167 -0.000000027 0.000000069 12 1 0.000000164 -0.000000012 0.000000237 13 1 0.000000165 -0.000000023 0.000000423 14 8 -0.000003365 -0.000000300 -0.000019647 15 8 0.000003453 -0.000000204 -0.000002052 16 1 -0.000006602 -0.000000067 -0.000019005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894646 RMS 0.000182896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650103 RMS 0.000094421 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 93 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1739D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00560 0.00744 0.00744 0.01684 0.02745 Eigenvalues --- 0.02781 0.03156 0.03583 0.03803 0.03961 Eigenvalues --- 0.07052 0.07289 0.07448 0.07452 0.07552 Eigenvalues --- 0.07582 0.11657 0.11857 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22447 Eigenvalues --- 0.23860 0.26777 0.30464 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42020 0.45079 0.53317 0.62302 0.86481 Eigenvalues --- 0.898821000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.20338184D-08 EMin= 5.60118641D-03 Quartic linear search produced a step of 0.00552. Iteration 1 RMS(Cart)= 0.00022062 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.20763 -0.00065 0.00000 0.00000 0.00000 12.20763 R2 2.83935 -0.00000 -0.00000 0.00001 0.00001 2.83936 R3 2.27736 -0.00008 -0.00004 0.00000 -0.00003 2.27732 R4 2.56113 -0.00004 -0.00002 -0.00000 -0.00002 2.56111 R5 2.83934 -0.00000 -0.00000 0.00001 0.00001 2.83936 R6 2.27736 -0.00008 -0.00004 0.00000 -0.00003 2.27733 R7 2.56113 -0.00004 -0.00002 0.00000 -0.00002 2.56111 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.14828 -0.00010 0.00025 0.00017 0.00043 8.14871 R12 1.83455 -0.00012 -0.00006 0.00001 -0.00005 1.83450 R13 8.15646 -0.00010 0.00026 0.00018 0.00044 8.15690 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83455 -0.00012 -0.00006 0.00001 -0.00005 1.83450 A1 2.19772 -0.00007 -0.00003 -0.00001 -0.00005 2.19767 A2 1.94978 -0.00007 -0.00003 -0.00001 -0.00004 1.94974 A3 2.13569 0.00015 0.00007 0.00002 0.00009 2.13577 A4 2.19772 -0.00007 -0.00003 -0.00001 -0.00005 2.19767 A5 1.94979 -0.00007 -0.00003 -0.00001 -0.00004 1.94975 A6 2.13567 0.00015 0.00007 0.00002 0.00009 2.13577 A7 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A8 1.91639 -0.00000 0.00000 0.00001 0.00001 1.91640 A9 1.91639 -0.00000 0.00000 0.00000 0.00000 1.91639 A10 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92193 A11 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92193 A12 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87387 A13 2.33904 0.00001 0.00000 0.00022 0.00022 2.33926 A14 1.87065 -0.00008 -0.00004 0.00002 -0.00002 1.87063 A15 1.91300 -0.00000 -0.00000 0.00000 0.00000 1.91300 A16 1.91639 -0.00000 0.00000 0.00000 0.00000 1.91639 A17 1.91639 -0.00000 0.00000 0.00001 0.00001 1.91640 A18 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92193 A19 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92193 A20 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87387 A21 2.33730 0.00001 0.00000 0.00022 0.00022 2.33752 A22 1.87067 -0.00008 -0.00004 0.00002 -0.00002 1.87065 A23 3.07922 -0.00008 -0.00003 -0.00026 -0.00030 3.07892 A24 3.08132 -0.00008 -0.00003 -0.00026 -0.00029 3.08103 A25 3.14164 -0.00000 -0.00000 -0.00001 -0.00001 3.14162 A26 3.14152 0.00000 0.00000 0.00002 0.00002 3.14154 D1 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11337 -0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11337 -0.00000 0.00000 0.00001 0.00001 -2.11336 D4 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D5 -1.02822 0.00000 0.00000 -0.00001 -0.00001 -1.02823 D6 1.02822 0.00000 0.00000 -0.00001 -0.00001 1.02821 D7 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D8 0.00003 -0.00000 0.00000 0.00001 0.00001 0.00004 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 D12 2.11338 0.00000 -0.00000 -0.00001 -0.00001 2.11337 D13 -2.11336 0.00000 0.00000 -0.00001 -0.00001 -2.11337 D14 -3.14158 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02821 -0.00000 -0.00000 0.00001 0.00001 -1.02820 D16 1.02823 -0.00000 -0.00000 0.00001 0.00001 1.02824 D17 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D21 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 D22 0.00001 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000738 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-1.090464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.46 -DE/DX = -0.0007 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2051 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3553 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2051 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3553 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.3119 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.3162 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.92 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7143 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3657 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9202 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7147 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3651 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.607 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8011 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.801 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1189 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1189 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3652 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.0172 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1802 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.607 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8011 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8011 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1189 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1189 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3652 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.9175 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1815 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4263 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5464 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0025 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.996 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0002 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0874 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.087 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 179.9999 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9129 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9127 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9988 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0016 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -179.9998 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0876 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0868 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9994 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9121 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9135 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9978 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0019 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9996 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) 0.0003 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) 0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00932310 RMS(Int)= 0.00365233 Iteration 2 RMS(Cart)= 0.00002918 RMS(Int)= 0.00365232 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00365232 Iteration 1 RMS(Cart)= 0.00251067 RMS(Int)= 0.00098606 Iteration 2 RMS(Cart)= 0.00067749 RMS(Int)= 0.00107891 Iteration 3 RMS(Cart)= 0.00018295 RMS(Int)= 0.00113205 Iteration 4 RMS(Cart)= 0.00004941 RMS(Int)= 0.00114808 Iteration 5 RMS(Cart)= 0.00001335 RMS(Int)= 0.00115252 Iteration 6 RMS(Cart)= 0.00000361 RMS(Int)= 0.00115373 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.147738 0.000000 -1.391773 2 6 0 0.148741 0.000026 5.091451 3 6 0 0.130007 -0.000024 6.593857 4 1 0 -0.898014 -0.000041 6.945681 5 1 0 0.655683 -0.879602 6.970210 6 1 0 0.655674 0.879535 6.970264 7 8 0 -0.816641 0.000045 4.364221 8 8 0 1.412602 0.000026 4.597241 9 1 0 1.347944 0.000046 3.623069 10 6 0 -0.131900 -0.000022 -2.894215 11 1 0 0.895442 -0.000031 -3.248019 12 1 0 -0.658298 -0.879594 -3.269568 13 1 0 -0.658291 0.879543 -3.269597 14 8 0 0.819034 0.000018 -0.666417 15 8 0 -1.410660 0.000024 -0.895134 16 1 0 -1.344166 0.000050 0.078924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.489999 0.000000 3 C 7.990458 1.502523 0.000000 4 H 8.371144 2.129288 1.086558 0.000000 5 H 8.446416 2.135526 1.091620 1.785555 0.000000 6 H 8.446462 2.135523 1.091619 1.785554 1.759137 7 O 5.794730 1.208646 2.422275 2.582742 3.119726 8 O 6.188938 1.357051 2.373083 3.294559 2.641524 9 H 5.233135 1.895846 3.210755 4.010496 3.529356 10 C 1.502526 7.990596 9.491686 9.869675 9.934829 11 H 2.129290 8.372832 9.871596 10.350266 10.258817 12 H 2.135526 8.445808 9.933892 10.255847 10.323739 13 H 2.135529 8.445826 9.933921 10.255879 10.472572 14 O 1.208632 5.796752 7.292896 7.803352 7.688854 15 O 1.357063 6.186350 7.645825 7.857556 8.179679 16 H 1.895887 5.230124 6.679636 6.881236 7.229316 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641536 2.241389 0.000000 9 H 3.529370 2.287954 0.976316 0.000000 10 C 9.934880 7.290663 7.649014 6.683183 0.000000 11 H 10.258871 7.802399 7.862288 6.885972 1.086558 12 H 10.472594 7.685934 8.182240 7.232373 1.091619 13 H 10.323821 7.685947 8.182255 7.232382 1.091620 14 O 7.688897 5.289873 5.297020 4.321972 2.422263 15 O 8.179717 5.292795 6.175516 5.293775 2.373089 16 H 7.229345 4.317645 5.292917 4.450665 3.210786 11 12 13 14 15 11 H 0.000000 12 H 1.785555 0.000000 13 H 1.785554 1.759137 0.000000 14 O 2.582732 3.119715 3.119712 0.000000 15 O 3.294567 2.641536 2.641531 2.241394 0.000000 16 H 4.010535 3.529389 3.529380 2.288006 0.976325 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6456196 0.3583834 0.3383987 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.2127178213 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.38D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001573 -0.000008 -0.000004 Rot= 1.000000 0.000000 0.000225 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341892389 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124805 0.000003268 0.008371630 2 6 -0.002128489 -0.000002755 -0.008380617 3 6 0.000143327 0.000000961 -0.000700134 4 1 -0.000015995 0.000000096 -0.000093480 5 1 -0.000005046 -0.000014950 -0.000070940 6 1 -0.000005031 0.000015066 -0.000070315 7 8 0.002573662 0.000000854 0.004929619 8 8 0.000181893 0.000000700 -0.002087788 9 1 -0.000767836 0.000000026 0.005623187 10 6 -0.000143471 -0.000000921 0.000700122 11 1 0.000016250 -0.000000099 0.000093600 12 1 0.000005172 -0.000014999 0.000070203 13 1 0.000005180 0.000014866 0.000070871 14 8 -0.002569375 -0.000001161 -0.004914979 15 8 -0.000173596 -0.000000652 0.002090485 16 1 0.000758550 -0.000000299 -0.005631464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008380617 RMS 0.002438404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005334313 RMS 0.001221772 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00555 0.00744 0.00744 0.01679 0.02735 Eigenvalues --- 0.02778 0.03147 0.03582 0.03799 0.03960 Eigenvalues --- 0.07039 0.07275 0.07448 0.07452 0.07552 Eigenvalues --- 0.07580 0.11653 0.11856 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22449 Eigenvalues --- 0.23854 0.26771 0.30463 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42035 0.45075 0.53289 0.62313 0.86435 Eigenvalues --- 0.898841000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.65317626D-04 EMin= 5.55114246D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00930823 RMS(Int)= 0.00002340 Iteration 2 RMS(Cart)= 0.00003127 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Iteration 1 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.26432 -0.00533 0.00000 0.00000 0.00000 12.26432 R2 2.83936 -0.00094 0.00000 -0.00001 -0.00001 2.83936 R3 2.28398 -0.00357 0.00000 -0.00669 -0.00668 2.27730 R4 2.56448 -0.00112 0.00000 -0.00327 -0.00327 2.56121 R5 2.83936 -0.00094 0.00000 -0.00001 -0.00001 2.83935 R6 2.28401 -0.00358 0.00000 -0.00671 -0.00670 2.27731 R7 2.56445 -0.00112 0.00000 -0.00325 -0.00324 2.56121 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.15917 0.00224 0.00000 0.04617 0.04618 8.20535 R12 1.84497 -0.00332 0.00000 -0.01047 -0.01046 1.83451 R13 8.16734 0.00223 0.00000 0.04645 0.04646 8.21381 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84499 -0.00332 0.00000 -0.01048 -0.01047 1.83452 A1 2.20394 -0.00027 0.00000 -0.00618 -0.00618 2.19776 A2 1.95601 -0.00051 0.00000 -0.00627 -0.00627 1.94974 A3 2.12324 0.00078 0.00000 0.01246 0.01245 2.13568 A4 2.20394 -0.00027 0.00000 -0.00618 -0.00618 2.19776 A5 1.95602 -0.00051 0.00000 -0.00627 -0.00627 1.94975 A6 2.12323 0.00078 0.00000 0.01246 0.01244 2.13567 A7 1.91300 -0.00011 0.00000 -0.00001 -0.00001 1.91299 A8 1.91640 -0.00006 0.00000 -0.00000 -0.00000 1.91640 A9 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91640 A10 1.92193 0.00008 0.00000 0.00000 0.00000 1.92194 A11 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A13 2.33890 -0.00048 0.00000 0.00064 0.00064 2.33953 A14 1.87727 -0.00117 0.00000 -0.00677 -0.00676 1.87051 A15 1.91300 -0.00011 0.00000 -0.00001 -0.00001 1.91299 A16 1.91639 -0.00006 0.00000 0.00000 0.00000 1.91640 A17 1.91640 -0.00006 0.00000 -0.00000 -0.00000 1.91640 A18 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A20 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A21 2.33716 -0.00048 0.00000 0.00057 0.00057 2.33773 A22 1.87731 -0.00116 0.00000 -0.00678 -0.00677 1.87054 A23 3.08518 0.00086 0.00000 -0.00633 -0.00632 3.07886 A24 3.08727 0.00086 0.00000 -0.00624 -0.00624 3.08103 A25 3.14162 -0.00000 0.00000 -0.00001 -0.00001 3.14161 A26 3.14154 0.00000 0.00000 0.00002 0.00002 3.14156 D1 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11336 0.00001 0.00000 0.00000 0.00000 -2.11336 D4 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02823 -0.00001 0.00000 0.00001 0.00001 -1.02823 D6 1.02821 0.00001 0.00000 0.00002 0.00002 1.02823 D7 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156 D8 0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.11337 -0.00001 0.00000 -0.00000 -0.00000 2.11337 D13 -2.11337 0.00001 0.00000 0.00001 0.00001 -2.11336 D14 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -1.02820 -0.00001 0.00000 -0.00002 -0.00002 -1.02822 D16 1.02824 0.00001 0.00000 -0.00000 -0.00000 1.02824 D17 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14155 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D21 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 D22 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.003223 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.034266 0.001800 NO RMS Displacement 0.009313 0.001200 NO Predicted change in Energy=-1.836067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152579 0.000010 -1.391551 2 6 0 0.153624 0.000017 5.091221 3 6 0 0.129563 -0.000020 6.593548 4 1 0 -0.899704 -0.000024 6.941712 5 1 0 0.653886 -0.879602 6.971769 6 1 0 0.653893 0.879540 6.971812 7 8 0 -0.810831 0.000043 4.368663 8 8 0 1.420669 0.000014 4.610045 9 1 0 1.359334 0.000033 3.641202 10 6 0 -0.131518 -0.000019 -2.893926 11 1 0 0.897052 -0.000024 -3.244144 12 1 0 -0.656598 -0.879598 -3.271105 13 1 0 -0.656600 0.879544 -3.271139 14 8 0 0.813317 0.000033 -0.670926 15 8 0 -1.418664 0.000016 -0.907855 16 1 0 -1.355424 0.000035 0.060867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.489999 0.000000 3 C 7.990082 1.502520 0.000000 4 H 8.366688 2.129276 1.086558 0.000000 5 H 8.448031 2.135522 1.091619 1.785555 0.000000 6 H 8.448065 2.135521 1.091619 1.785554 1.759142 7 O 5.797703 1.205098 2.415461 2.574583 3.113733 8 O 6.204375 1.355335 2.366694 3.289499 2.634278 9 H 5.254948 1.885814 3.198231 3.999577 3.516261 10 C 1.502523 7.990236 9.491065 9.865591 9.935918 11 H 2.129278 8.368452 9.867584 10.343113 10.256592 12 H 2.135525 8.447406 9.934942 10.253505 10.326366 13 H 2.135525 8.447431 9.934975 10.253539 10.475168 14 O 1.205096 5.799787 7.296581 7.802992 7.694801 15 O 1.355335 6.201694 7.659508 7.866704 8.194979 16 H 1.885830 5.251827 6.699336 6.895919 7.250632 6 7 8 9 10 6 H 0.000000 7 O 3.113730 0.000000 8 O 2.634284 2.244517 0.000000 9 H 3.516268 2.288846 0.970783 0.000000 10 C 9.935959 7.294290 7.662824 6.703024 0.000000 11 H 10.256632 7.802032 7.871624 6.900847 1.086558 12 H 10.475175 7.691788 8.197638 7.253807 1.091619 13 H 10.326443 7.691807 8.197663 7.253826 1.091619 14 O 7.694828 5.294838 5.315781 4.346559 2.415459 15 O 8.195011 5.311413 6.205565 5.330216 2.366690 16 H 7.250658 4.342084 5.329326 4.493185 3.198241 11 12 13 14 15 11 H 0.000000 12 H 1.785555 0.000000 13 H 1.785554 1.759142 0.000000 14 O 2.574581 3.113733 3.113729 0.000000 15 O 3.289496 2.634276 2.634278 2.244522 0.000000 16 H 3.999593 3.516269 3.516270 2.288877 0.970785 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6303555 0.3575583 0.3376082 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.4215790336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.40D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001860 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000270 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342076477 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040499 0.000000778 0.000868358 2 6 -0.000041285 -0.000000679 -0.000868301 3 6 0.000000088 0.000000265 0.000000193 4 1 -0.000000119 0.000000024 -0.000000107 5 1 -0.000000115 0.000000011 -0.000000351 6 1 -0.000000106 0.000000013 -0.000000192 7 8 0.000004239 0.000000187 0.000019739 8 8 -0.000002728 0.000000077 0.000001764 9 1 0.000006302 0.000000101 0.000019730 10 6 -0.000000020 -0.000000192 -0.000000228 11 1 0.000000125 -0.000000023 0.000000065 12 1 0.000000119 -0.000000013 0.000000200 13 1 0.000000114 -0.000000023 0.000000347 14 8 -0.000003852 -0.000000302 -0.000020130 15 8 0.000003028 -0.000000260 -0.000001572 16 1 -0.000006288 0.000000035 -0.000019516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868358 RMS 0.000177543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000630921 RMS 0.000091632 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 94 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.84D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1752D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00558 0.00744 0.00744 0.01681 0.02745 Eigenvalues --- 0.02782 0.03152 0.03583 0.03802 0.03961 Eigenvalues --- 0.07063 0.07296 0.07448 0.07452 0.07552 Eigenvalues --- 0.07583 0.11663 0.11857 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22448 Eigenvalues --- 0.23863 0.26779 0.30466 0.33055 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42026 0.45079 0.53326 0.62306 0.86491 Eigenvalues --- 0.898871000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14475603D-08 EMin= 5.57911347D-03 Quartic linear search produced a step of 0.00558. Iteration 1 RMS(Cart)= 0.00021742 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.26432 -0.00063 0.00000 0.00000 0.00000 12.26432 R2 2.83936 -0.00000 -0.00000 0.00001 0.00001 2.83937 R3 2.27730 -0.00008 -0.00004 0.00000 -0.00003 2.27727 R4 2.56121 -0.00004 -0.00002 0.00000 -0.00002 2.56119 R5 2.83935 -0.00000 -0.00000 0.00001 0.00001 2.83936 R6 2.27731 -0.00008 -0.00004 0.00000 -0.00003 2.27727 R7 2.56121 -0.00004 -0.00002 0.00000 -0.00002 2.56120 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.20535 -0.00010 0.00026 0.00017 0.00043 8.20578 R12 1.83451 -0.00012 -0.00006 0.00001 -0.00005 1.83447 R13 8.21381 -0.00010 0.00026 0.00018 0.00044 8.21425 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83452 -0.00012 -0.00006 0.00001 -0.00005 1.83447 A1 2.19776 -0.00007 -0.00003 -0.00001 -0.00005 2.19771 A2 1.94974 -0.00007 -0.00003 -0.00001 -0.00004 1.94970 A3 2.13568 0.00014 0.00007 0.00002 0.00009 2.13577 A4 2.19776 -0.00007 -0.00003 -0.00001 -0.00005 2.19771 A5 1.94975 -0.00007 -0.00003 -0.00001 -0.00004 1.94971 A6 2.13567 0.00014 0.00007 0.00002 0.00009 2.13576 A7 1.91299 -0.00000 -0.00000 0.00000 0.00000 1.91299 A8 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91640 A9 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91640 A10 1.92194 0.00000 0.00000 -0.00000 -0.00000 1.92193 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A12 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87387 A13 2.33953 0.00001 0.00000 0.00021 0.00022 2.33975 A14 1.87051 -0.00008 -0.00004 0.00002 -0.00002 1.87050 A15 1.91299 -0.00000 -0.00000 0.00000 0.00000 1.91299 A16 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91640 A17 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91640 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A19 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A20 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87387 A21 2.33773 0.00001 0.00000 0.00021 0.00021 2.33795 A22 1.87054 -0.00008 -0.00004 0.00002 -0.00002 1.87052 A23 3.07886 -0.00008 -0.00004 -0.00026 -0.00029 3.07857 A24 3.08103 -0.00008 -0.00003 -0.00025 -0.00028 3.08074 A25 3.14161 0.00000 -0.00000 -0.00001 -0.00001 3.14160 A26 3.14156 -0.00000 0.00000 0.00002 0.00002 3.14157 D1 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11337 -0.00000 -0.00000 0.00001 0.00001 2.11338 D3 -2.11336 -0.00000 0.00000 0.00001 0.00001 -2.11335 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02823 0.00000 0.00000 -0.00001 -0.00001 -1.02823 D6 1.02823 0.00000 0.00000 -0.00001 -0.00001 1.02822 D7 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00004 D9 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 D12 2.11337 0.00000 -0.00000 -0.00001 -0.00001 2.11336 D13 -2.11336 0.00000 0.00000 -0.00001 -0.00001 -2.11337 D14 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02822 -0.00000 -0.00000 0.00001 0.00001 -1.02821 D16 1.02824 -0.00000 -0.00000 0.00001 0.00001 1.02824 D17 -3.14155 -0.00000 -0.00000 0.00001 0.00001 -3.14155 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 D21 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00004 D22 -0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-1.072914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.49 -DE/DX = -0.0006 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2051 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3553 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2051 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3553 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.3421 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.3466 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9224 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.712 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3656 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9225 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7125 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.365 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6064 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8014 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8014 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1188 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1188 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3654 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.0452 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1725 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6063 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8015 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8015 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1188 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1187 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3654 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.9421 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1738 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.4058 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5299 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0012 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9981 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0873 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0865 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0001 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.913 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9132 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9984 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0019 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0871 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0867 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9996 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9126 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9136 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9978 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0019 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9996 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0018 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0018 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00933401 RMS(Int)= 0.00365157 Iteration 2 RMS(Cart)= 0.00002936 RMS(Int)= 0.00365155 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00365155 Iteration 1 RMS(Cart)= 0.00251251 RMS(Int)= 0.00098545 Iteration 2 RMS(Cart)= 0.00067770 RMS(Int)= 0.00107821 Iteration 3 RMS(Cart)= 0.00018293 RMS(Int)= 0.00113129 Iteration 4 RMS(Cart)= 0.00004939 RMS(Int)= 0.00114728 Iteration 5 RMS(Cart)= 0.00001334 RMS(Int)= 0.00115172 Iteration 6 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115292 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.149401 -0.000000 -1.406717 2 6 0 0.150440 0.000022 5.106384 3 6 0 0.131183 -0.000012 6.608788 4 1 0 -0.896965 -0.000007 6.960243 5 1 0 0.656706 -0.879595 6.985339 6 1 0 0.656727 0.879544 6.985376 7 8 0 -0.814637 0.000047 4.378798 8 8 0 1.414530 -0.000000 4.612654 9 1 0 1.350120 0.000010 3.638486 10 6 0 -0.133138 -0.000010 -2.909160 11 1 0 0.894308 -0.000001 -3.262663 12 1 0 -0.659411 -0.879588 -3.284675 13 1 0 -0.659430 0.879551 -3.284690 14 8 0 0.817115 0.000028 -0.681069 15 8 0 -1.412520 -0.000003 -0.910474 16 1 0 -1.346211 0.000015 0.063576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.519999 0.000000 3 C 8.020415 1.502528 0.000000 4 H 8.400290 2.129284 1.086558 0.000000 5 H 8.476444 2.135534 1.091620 1.785553 0.000000 6 H 8.476477 2.135532 1.091619 1.785553 1.759139 7 O 5.823635 1.208617 2.422278 2.582758 3.119724 8 O 6.219221 1.357090 2.373085 3.294569 2.641519 9 H 5.263329 1.895774 3.210686 4.010420 3.529300 10 C 1.502531 8.020558 9.521617 9.898916 9.964870 11 H 2.129287 8.402040 9.900904 10.378654 10.288425 12 H 2.135535 8.475815 9.963900 10.285351 10.354002 13 H 2.135538 8.475823 9.963915 10.285363 10.502395 14 O 1.208602 5.825724 7.322057 7.831202 7.718373 15 O 1.357102 6.216544 7.676087 7.887584 8.209705 16 H 1.895816 5.260216 6.709880 6.911283 7.259215 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641529 2.241400 0.000000 9 H 3.529313 2.287845 0.976295 0.000000 10 C 9.964905 7.319752 7.679385 6.713547 0.000000 11 H 10.288456 7.830224 7.892480 6.916185 1.086559 12 H 10.502414 7.715353 8.212351 7.262373 1.091619 13 H 10.354058 7.715352 8.212366 7.262385 1.091620 14 O 7.718397 5.316471 5.327326 4.352315 2.422265 15 O 8.209740 5.322956 6.204608 5.322144 2.373091 16 H 7.259245 4.347840 5.321259 4.477743 3.210717 11 12 13 14 15 11 H 0.000000 12 H 1.785553 0.000000 13 H 1.785553 1.759139 0.000000 14 O 2.582748 3.119715 3.119709 0.000000 15 O 3.294578 2.641529 2.641526 2.241406 0.000000 16 H 4.010460 3.529332 3.529325 2.287898 0.976305 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6453534 0.3553750 0.3357143 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 323.8324853205 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.42D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001578 -0.000008 -0.000004 Rot= 1.000000 0.000000 0.000226 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341846376 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124992 0.000003191 0.008344159 2 6 -0.002128753 -0.000002723 -0.008353489 3 6 0.000143219 0.000000929 -0.000699962 4 1 -0.000015908 0.000000094 -0.000093389 5 1 -0.000004989 -0.000014953 -0.000070889 6 1 -0.000004975 0.000015068 -0.000070279 7 8 0.002573674 0.000000821 0.004931435 8 8 0.000184609 0.000000621 -0.002087831 9 1 -0.000769756 0.000000141 0.005620372 10 6 -0.000143367 -0.000000879 0.000699948 11 1 0.000016172 -0.000000098 0.000093514 12 1 0.000005123 -0.000015001 0.000070167 13 1 0.000005126 0.000014865 0.000070817 14 8 -0.002569280 -0.000001189 -0.004916195 15 8 -0.000176051 -0.000000743 0.002090600 16 1 0.000760167 -0.000000145 -0.005628977 ------------------------------------------------------------------- Cartesian Forces: Max 0.008353489 RMS 0.002434410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005312374 RMS 0.001219819 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00553 0.00744 0.00744 0.01676 0.02735 Eigenvalues --- 0.02779 0.03143 0.03583 0.03798 0.03960 Eigenvalues --- 0.07050 0.07282 0.07448 0.07452 0.07552 Eigenvalues --- 0.07581 0.11659 0.11857 0.14868 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22450 Eigenvalues --- 0.23857 0.26773 0.30465 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42041 0.45074 0.53298 0.62316 0.86445 Eigenvalues --- 0.898881000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64948431D-04 EMin= 5.52916176D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00934211 RMS(Int)= 0.00002354 Iteration 2 RMS(Cart)= 0.00003148 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00531 0.00000 0.00000 0.00000 12.32101 R2 2.83937 -0.00094 0.00000 -0.00001 -0.00001 2.83936 R3 2.28393 -0.00357 0.00000 -0.00669 -0.00668 2.27725 R4 2.56455 -0.00112 0.00000 -0.00326 -0.00326 2.56129 R5 2.83937 -0.00094 0.00000 -0.00001 -0.00001 2.83936 R6 2.28396 -0.00358 0.00000 -0.00671 -0.00670 2.27725 R7 2.56453 -0.00112 0.00000 -0.00324 -0.00324 2.56129 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.21623 0.00224 0.00000 0.04619 0.04620 8.26242 R12 1.84493 -0.00332 0.00000 -0.01046 -0.01045 1.83448 R13 8.22468 0.00224 0.00000 0.04647 0.04648 8.27116 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84495 -0.00332 0.00000 -0.01047 -0.01046 1.83449 A1 2.20398 -0.00026 0.00000 -0.00618 -0.00618 2.19780 A2 1.95597 -0.00051 0.00000 -0.00627 -0.00626 1.94971 A3 2.12324 0.00077 0.00000 0.01245 0.01244 2.13568 A4 2.20398 -0.00027 0.00000 -0.00618 -0.00618 2.19780 A5 1.95597 -0.00051 0.00000 -0.00627 -0.00626 1.94971 A6 2.12323 0.00077 0.00000 0.01245 0.01244 2.13567 A7 1.91299 -0.00011 0.00000 -0.00001 -0.00001 1.91298 A8 1.91640 -0.00006 0.00000 -0.00000 -0.00000 1.91640 A9 1.91640 -0.00006 0.00000 0.00000 0.00000 1.91640 A10 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A11 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A13 2.33937 -0.00048 0.00000 0.00068 0.00068 2.34005 A14 1.87713 -0.00116 0.00000 -0.00676 -0.00675 1.87038 A15 1.91299 -0.00011 0.00000 -0.00001 -0.00001 1.91298 A16 1.91640 -0.00006 0.00000 0.00000 0.00000 1.91640 A17 1.91640 -0.00006 0.00000 -0.00000 -0.00000 1.91640 A18 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A20 1.87387 0.00008 0.00000 0.00001 0.00001 1.87388 A21 2.33757 -0.00048 0.00000 0.00061 0.00061 2.33818 A22 1.87717 -0.00116 0.00000 -0.00677 -0.00676 1.87041 A23 3.08484 0.00087 0.00000 -0.00637 -0.00637 3.07848 A24 3.08699 0.00087 0.00000 -0.00629 -0.00628 3.08071 A25 3.14160 0.00000 0.00000 -0.00000 -0.00000 3.14160 A26 3.14157 -0.00000 0.00000 0.00002 0.00002 3.14159 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.11338 -0.00001 0.00000 -0.00001 -0.00001 2.11337 D3 -2.11335 0.00001 0.00000 0.00000 0.00000 -2.11335 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02823 -0.00001 0.00000 0.00001 0.00001 -1.02823 D6 1.02822 0.00001 0.00000 0.00002 0.00002 1.02824 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 2.11336 -0.00001 0.00000 -0.00000 -0.00000 2.11336 D13 -2.11337 0.00001 0.00000 0.00001 0.00001 -2.11336 D14 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 -3.14159 D15 -1.02821 -0.00001 0.00000 -0.00002 -0.00002 -1.02823 D16 1.02824 0.00001 0.00000 -0.00001 -0.00001 1.02824 D17 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D21 -0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00006 D22 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.034321 0.001800 NO RMS Displacement 0.009347 0.001200 NO Predicted change in Energy=-1.834219D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154272 0.000010 -1.406492 2 6 0 0.155354 0.000013 5.106151 3 6 0 0.130717 -0.000008 6.608473 4 1 0 -0.898688 0.000008 6.956231 5 1 0 0.654875 -0.879596 6.986910 6 1 0 0.654910 0.879549 6.986935 7 8 0 -0.808771 0.000043 4.383202 8 8 0 1.422641 -0.000010 4.625493 9 1 0 1.361589 0.000000 3.656647 10 6 0 -0.132735 -0.000008 -2.908865 11 1 0 0.895950 0.000004 -3.258747 12 1 0 -0.657677 -0.879592 -3.286223 13 1 0 -0.657703 0.879553 -3.286243 14 8 0 0.811345 0.000041 -0.685540 15 8 0 -1.420567 -0.000009 -0.923230 16 1 0 -1.357547 0.000002 0.045492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.519999 0.000000 3 C 8.020031 1.502524 0.000000 4 H 8.395791 2.129272 1.086558 0.000000 5 H 8.478068 2.135530 1.091619 1.785553 0.000000 6 H 8.478088 2.135530 1.091619 1.785553 1.759145 7 O 5.826571 1.205070 2.415465 2.574600 3.113732 8 O 6.234701 1.355377 2.366702 3.289515 2.634280 9 H 5.285189 1.885753 3.198175 3.999513 3.516218 10 C 1.502527 8.020192 9.520984 9.894787 9.965961 11 H 2.129275 8.397618 9.896848 10.371427 10.286170 12 H 2.135534 8.477421 9.964950 10.282978 10.356643 13 H 2.135533 8.477437 9.964971 10.282994 10.505006 14 O 1.205068 5.828722 7.325700 7.830764 7.724295 15 O 1.355377 6.231931 7.689800 7.896725 8.225050 16 H 1.885770 5.281964 6.729610 6.925956 7.280579 6 7 8 9 10 6 H 0.000000 7 O 3.113730 0.000000 8 O 2.634282 2.244528 0.000000 9 H 3.516222 2.288743 0.970767 0.000000 10 C 9.965985 7.323337 7.693227 6.733421 0.000000 11 H 10.286189 7.829780 7.901812 6.931053 1.086558 12 H 10.505009 7.721183 8.227796 7.283856 1.091619 13 H 10.356695 7.721188 8.227820 7.283879 1.091619 14 O 7.724304 5.321364 5.346096 4.376912 2.415463 15 O 8.225079 5.341583 6.234753 5.358700 2.366698 16 H 7.280605 4.372286 5.357784 4.520414 3.198185 11 12 13 14 15 11 H 0.000000 12 H 1.785553 0.000000 13 H 1.785553 1.759145 0.000000 14 O 2.574597 3.113733 3.113728 0.000000 15 O 3.289512 2.634275 2.634279 2.244533 0.000000 16 H 3.999529 3.516223 3.516226 2.288776 0.970769 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6300764 0.3545590 0.3349321 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 324.0426304492 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.45D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001868 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000271 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.342030290 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040724 0.000000513 0.000844156 2 6 -0.000041464 -0.000000407 -0.000844153 3 6 0.000000078 0.000000179 -0.000000164 4 1 -0.000000057 0.000000016 -0.000000083 5 1 -0.000000041 0.000000007 -0.000000234 6 1 -0.000000036 0.000000008 -0.000000130 7 8 0.000004935 0.000000080 0.000020764 8 8 -0.000001978 -0.000000005 0.000001078 9 1 0.000005587 0.000000121 0.000020600 10 6 -0.000000010 -0.000000082 0.000000131 11 1 0.000000063 -0.000000014 0.000000044 12 1 0.000000048 -0.000000010 0.000000143 13 1 0.000000040 -0.000000019 0.000000227 14 8 -0.000004609 -0.000000245 -0.000021104 15 8 0.000002256 -0.000000255 -0.000000939 16 1 -0.000005537 0.000000113 -0.000020337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844156 RMS 0.000172627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613015 RMS 0.000089028 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 95 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1758D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00744 0.00744 0.01679 0.02744 Eigenvalues --- 0.02783 0.03148 0.03583 0.03802 0.03961 Eigenvalues --- 0.07074 0.07303 0.07448 0.07452 0.07552 Eigenvalues --- 0.07584 0.11668 0.11858 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23865 0.26781 0.30468 0.33055 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42030 0.45079 0.53334 0.62310 0.86499 Eigenvalues --- 0.898911000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.01867184D-08 EMin= 5.55754254D-03 Quartic linear search produced a step of 0.00567. Iteration 1 RMS(Cart)= 0.00020842 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.32101 -0.00061 0.00000 0.00000 0.00000 12.32101 R2 2.83936 -0.00000 -0.00000 0.00001 0.00001 2.83938 R3 2.27725 -0.00007 -0.00004 0.00000 -0.00003 2.27721 R4 2.56129 -0.00004 -0.00002 0.00000 -0.00002 2.56127 R5 2.83936 -0.00000 -0.00000 0.00001 0.00001 2.83937 R6 2.27725 -0.00008 -0.00004 0.00000 -0.00003 2.27722 R7 2.56129 -0.00004 -0.00002 0.00000 -0.00002 2.56128 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.26242 -0.00009 0.00026 0.00016 0.00042 8.26285 R12 1.83448 -0.00012 -0.00006 0.00001 -0.00005 1.83444 R13 8.27116 -0.00009 0.00026 0.00017 0.00043 8.27160 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83449 -0.00012 -0.00006 0.00001 -0.00005 1.83444 A1 2.19780 -0.00007 -0.00004 -0.00001 -0.00005 2.19775 A2 1.94971 -0.00007 -0.00004 -0.00001 -0.00004 1.94966 A3 2.13568 0.00014 0.00007 0.00002 0.00009 2.13577 A4 2.19780 -0.00007 -0.00004 -0.00001 -0.00005 2.19775 A5 1.94971 -0.00007 -0.00004 -0.00001 -0.00004 1.94967 A6 2.13567 0.00014 0.00007 0.00002 0.00009 2.13576 A7 1.91298 -0.00000 -0.00000 0.00000 0.00000 1.91298 A8 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91641 A9 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91641 A10 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A12 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87388 A13 2.34005 0.00001 0.00000 0.00020 0.00020 2.34025 A14 1.87038 -0.00007 -0.00004 0.00002 -0.00002 1.87037 A15 1.91298 -0.00000 -0.00000 0.00000 0.00000 1.91298 A16 1.91640 -0.00000 0.00000 0.00000 0.00000 1.91641 A17 1.91640 -0.00000 -0.00000 0.00001 0.00001 1.91641 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A19 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A20 1.87388 0.00000 0.00000 -0.00001 -0.00001 1.87388 A21 2.33818 0.00001 0.00000 0.00020 0.00020 2.33838 A22 1.87041 -0.00007 -0.00004 0.00002 -0.00002 1.87039 A23 3.07848 -0.00007 -0.00004 -0.00024 -0.00028 3.07820 A24 3.08071 -0.00007 -0.00004 -0.00023 -0.00027 3.08044 A25 3.14160 0.00000 -0.00000 -0.00001 -0.00001 3.14158 A26 3.14159 -0.00000 0.00000 0.00001 0.00001 3.14160 D1 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11337 -0.00000 -0.00000 0.00001 0.00001 2.11337 D3 -2.11335 -0.00000 0.00000 0.00001 0.00001 -2.11334 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02823 0.00000 0.00000 -0.00001 -0.00001 -1.02824 D6 1.02824 0.00000 0.00000 -0.00001 -0.00001 1.02823 D7 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00005 D9 3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11336 0.00000 -0.00000 -0.00001 -0.00001 2.11335 D13 -2.11336 0.00000 0.00000 -0.00001 -0.00001 -2.11337 D14 -3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02823 -0.00000 -0.00000 0.00001 0.00001 -1.02822 D16 1.02824 -0.00000 -0.00000 0.00001 0.00001 1.02824 D17 -3.14156 -0.00000 -0.00000 0.00001 0.00001 -3.14155 D18 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D21 -0.00006 -0.00000 -0.00000 -0.00001 -0.00001 -0.00007 D22 -0.00006 0.00000 -0.00000 -0.00002 -0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.030007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.52 -DE/DX = -0.0006 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2051 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3554 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2051 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3554 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.3723 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.3769 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9246 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7099 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3655 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9248 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7104 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3648 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6058 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8017 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8017 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1187 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1186 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3656 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.0747 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1651 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6057 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8018 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8018 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1186 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1186 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3656 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.968 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1665 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.3836 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.5118 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 180.0002 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 179.9999 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.087 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.086 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0002 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9132 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9138 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9981 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0022 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0866 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0865 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -179.9998 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9132 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9137 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9979 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0019 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9997 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0035 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00934501 RMS(Int)= 0.00365079 Iteration 2 RMS(Cart)= 0.00002955 RMS(Int)= 0.00365078 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00365078 Iteration 1 RMS(Cart)= 0.00251436 RMS(Int)= 0.00098482 Iteration 2 RMS(Cart)= 0.00067791 RMS(Int)= 0.00107751 Iteration 3 RMS(Cart)= 0.00018291 RMS(Int)= 0.00113051 Iteration 4 RMS(Cart)= 0.00004936 RMS(Int)= 0.00114648 Iteration 5 RMS(Cart)= 0.00001332 RMS(Int)= 0.00115090 Iteration 6 RMS(Cart)= 0.00000360 RMS(Int)= 0.00115210 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151074 -0.000001 -1.421661 2 6 0 0.152150 0.000019 5.121316 3 6 0 0.132355 -0.000001 6.623717 4 1 0 -0.895922 0.000021 6.974794 5 1 0 0.657725 -0.879590 7.000470 6 1 0 0.657771 0.879551 7.000491 7 8 0 -0.812617 0.000048 4.393365 8 8 0 1.416472 -0.000022 4.628075 9 1 0 1.352322 -0.000019 3.653909 10 6 0 -0.134373 -0.000000 -2.924103 11 1 0 0.893180 0.000024 -3.277296 12 1 0 -0.660520 -0.879583 -3.299784 13 1 0 -0.660560 0.879558 -3.299786 14 8 0 0.815181 0.000036 -0.695712 15 8 0 -1.414392 -0.000025 -0.925822 16 1 0 -1.348281 -0.000015 0.048222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.549999 0.000000 3 C 8.050369 1.502532 0.000000 4 H 8.429428 2.129281 1.086558 0.000000 5 H 8.506476 2.135542 1.091620 1.785552 0.000000 6 H 8.506497 2.135540 1.091620 1.785552 1.759142 7 O 5.852535 1.208589 2.422281 2.582773 3.119722 8 O 6.249520 1.357128 2.373087 3.294580 2.641514 9 H 5.293544 1.895704 3.210620 4.010346 3.529247 10 C 1.502535 8.050519 9.551546 9.928148 9.994912 11 H 2.129283 8.431240 9.930202 10.407028 10.318025 12 H 2.135544 8.505825 9.993908 10.314847 10.384267 13 H 2.135546 8.505824 9.993911 10.314842 10.532225 14 O 1.208574 5.854692 7.351210 7.859041 7.747887 15 O 1.357140 6.246754 7.706360 7.917610 8.239747 16 H 1.895748 5.290328 6.740135 6.941328 7.289134 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641522 2.241411 0.000000 9 H 3.529258 2.287740 0.976276 0.000000 10 C 9.994933 7.348834 7.709767 6.743924 0.000000 11 H 10.318038 7.858039 7.922671 6.946396 1.086559 12 H 10.532242 7.744767 8.242480 7.292394 1.091619 13 H 10.384301 7.744755 8.242494 7.292409 1.091620 14 O 7.747895 5.343073 5.357635 4.382662 2.422268 15 O 8.239779 5.353119 6.233744 5.350575 2.373094 16 H 7.289165 4.378037 5.349664 4.504912 3.210652 11 12 13 14 15 11 H 0.000000 12 H 1.785552 0.000000 13 H 1.785552 1.759142 0.000000 14 O 2.582762 3.119714 3.119708 0.000000 15 O 3.294589 2.641522 2.641521 2.241416 0.000000 16 H 4.010388 3.529277 3.529273 2.287794 0.976285 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6450845 0.3524034 0.3330602 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 323.4557496369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.47D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001585 -0.000007 -0.000004 Rot= 1.000000 0.000000 0.000227 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341801748 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125479 0.000003009 0.008318312 2 6 -0.002129312 -0.000002591 -0.008328009 3 6 0.000143091 0.000000864 -0.000699890 4 1 -0.000015807 0.000000089 -0.000093284 5 1 -0.000004914 -0.000014957 -0.000070802 6 1 -0.000004903 0.000015069 -0.000070226 7 8 0.002573811 0.000000763 0.004933537 8 8 0.000187615 0.000000543 -0.002088046 9 1 -0.000772001 0.000000220 0.005617734 10 6 -0.000143241 -0.000000811 0.000699877 11 1 0.000016078 -0.000000094 0.000093415 12 1 0.000005056 -0.000015002 0.000070115 13 1 0.000005055 0.000014867 0.000070724 14 8 -0.002569331 -0.000001167 -0.004917731 15 8 -0.000178805 -0.000000784 0.002090868 16 1 0.000762131 -0.000000018 -0.005626594 ------------------------------------------------------------------- Cartesian Forces: Max 0.008328009 RMS 0.002430724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005291452 RMS 0.001218019 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00551 0.00744 0.00744 0.01674 0.02734 Eigenvalues --- 0.02780 0.03139 0.03583 0.03797 0.03960 Eigenvalues --- 0.07061 0.07289 0.07448 0.07452 0.07552 Eigenvalues --- 0.07582 0.11664 0.11858 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22450 Eigenvalues --- 0.23859 0.26775 0.30466 0.33053 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42045 0.45074 0.53306 0.62320 0.86453 Eigenvalues --- 0.898921000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64608741D-04 EMin= 5.50762374D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00936368 RMS(Int)= 0.00002363 Iteration 2 RMS(Cart)= 0.00003160 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.37770 -0.00529 0.00000 0.00000 0.00000 12.37770 R2 2.83938 -0.00094 0.00000 -0.00001 -0.00001 2.83937 R3 2.28387 -0.00357 0.00000 -0.00668 -0.00668 2.27720 R4 2.56462 -0.00112 0.00000 -0.00326 -0.00325 2.56137 R5 2.83937 -0.00094 0.00000 -0.00001 -0.00001 2.83937 R6 2.28390 -0.00358 0.00000 -0.00671 -0.00670 2.27720 R7 2.56460 -0.00112 0.00000 -0.00323 -0.00323 2.56137 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.27329 0.00224 0.00000 0.04619 0.04620 8.31949 R12 1.84489 -0.00331 0.00000 -0.01045 -0.01044 1.83445 R13 8.28203 0.00224 0.00000 0.04648 0.04649 8.32852 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84491 -0.00331 0.00000 -0.01046 -0.01045 1.83446 A1 2.20401 -0.00026 0.00000 -0.00618 -0.00618 2.19784 A2 1.95593 -0.00051 0.00000 -0.00626 -0.00626 1.94967 A3 2.12324 0.00077 0.00000 0.01244 0.01243 2.13568 A4 2.20402 -0.00026 0.00000 -0.00618 -0.00618 2.19784 A5 1.95593 -0.00050 0.00000 -0.00626 -0.00626 1.94968 A6 2.12323 0.00077 0.00000 0.01244 0.01243 2.13566 A7 1.91298 -0.00011 0.00000 -0.00001 -0.00001 1.91297 A8 1.91641 -0.00006 0.00000 -0.00000 -0.00000 1.91641 A9 1.91641 -0.00006 0.00000 0.00000 0.00000 1.91641 A10 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A11 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A13 2.33985 -0.00048 0.00000 0.00070 0.00070 2.34055 A14 1.87700 -0.00116 0.00000 -0.00675 -0.00674 1.87026 A15 1.91298 -0.00011 0.00000 -0.00001 -0.00001 1.91297 A16 1.91641 -0.00006 0.00000 0.00000 0.00000 1.91641 A17 1.91641 -0.00006 0.00000 -0.00000 -0.00000 1.91641 A18 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A20 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A21 2.33800 -0.00049 0.00000 0.00063 0.00063 2.33863 A22 1.87704 -0.00116 0.00000 -0.00676 -0.00676 1.87028 A23 3.08448 0.00088 0.00000 -0.00639 -0.00639 3.07809 A24 3.08670 0.00087 0.00000 -0.00631 -0.00630 3.08040 A25 3.14158 0.00000 0.00000 -0.00000 -0.00000 3.14158 A26 3.14160 -0.00000 0.00000 0.00001 0.00001 3.14161 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.11337 -0.00001 0.00000 -0.00001 -0.00001 2.11336 D3 -2.11334 0.00001 0.00000 0.00000 0.00000 -2.11334 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02824 -0.00001 0.00000 0.00000 0.00000 -1.02823 D6 1.02823 0.00001 0.00000 0.00002 0.00002 1.02825 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D12 2.11335 -0.00001 0.00000 -0.00000 -0.00000 2.11335 D13 -2.11337 0.00001 0.00000 0.00001 0.00001 -2.11336 D14 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02822 -0.00001 0.00000 -0.00002 -0.00002 -1.02824 D16 1.02824 0.00001 0.00000 -0.00001 -0.00001 1.02824 D17 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D21 -0.00007 -0.00000 0.00000 -0.00002 -0.00002 -0.00008 D22 -0.00009 0.00000 0.00000 -0.00000 -0.00000 -0.00009 Item Value Threshold Converged? Maximum Force 0.003218 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.034355 0.001800 NO RMS Displacement 0.009368 0.001200 NO Predicted change in Energy=-1.832516D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.155962 0.000010 -1.421434 2 6 0 0.157082 0.000009 5.121081 3 6 0 0.131871 0.000001 6.623398 4 1 0 -0.897670 0.000032 6.970752 5 1 0 0.655868 -0.879592 7.002047 6 1 0 0.655924 0.879556 7.002058 7 8 0 -0.806716 0.000043 4.397742 8 8 0 1.424608 -0.000028 4.640937 9 1 0 1.363840 -0.000023 3.672089 10 6 0 -0.133953 0.000000 -2.923804 11 1 0 0.894846 0.000025 -3.273351 12 1 0 -0.658761 -0.879589 -3.301337 13 1 0 -0.658805 0.879559 -3.301348 14 8 0 0.809377 0.000047 -0.700156 15 8 0 -1.422465 -0.000027 -0.938600 16 1 0 -1.359664 -0.000022 0.030120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.549999 0.000000 3 C 8.049979 1.502528 0.000000 4 H 8.424898 2.129268 1.086558 0.000000 5 H 8.508102 2.135538 1.091619 1.785552 0.000000 6 H 8.508112 2.135538 1.091619 1.785552 1.759148 7 O 5.855449 1.205042 2.415469 2.574616 3.113730 8 O 6.265025 1.355418 2.366711 3.289530 2.634281 9 H 5.315428 1.885694 3.198120 3.999450 3.516175 10 C 1.502532 8.050147 9.550902 9.923986 9.996001 11 H 2.129271 8.426789 9.926115 10.399747 10.315747 12 H 2.135541 8.507433 9.994956 10.312450 10.386914 13 H 2.135541 8.507443 9.994967 10.312451 10.534844 14 O 1.205040 5.857669 7.354825 7.858551 7.753791 15 O 1.355418 6.262164 7.720089 7.926743 8.255119 16 H 1.885712 5.312099 6.759880 6.955990 7.310525 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634281 2.244538 0.000000 9 H 3.516177 2.288643 0.970752 0.000000 10 C 9.996012 7.352391 7.723627 6.763815 0.000000 11 H 10.315749 7.857543 7.931998 6.961256 1.086559 12 H 10.534844 7.750578 8.257952 7.313906 1.091619 13 H 10.386948 7.750575 8.257976 7.313930 1.091619 14 O 7.753785 5.347927 5.376410 4.407262 2.415467 15 O 8.255145 5.371749 6.263949 5.387202 2.366706 16 H 7.310552 4.402485 5.386260 4.547682 3.198130 11 12 13 14 15 11 H 0.000000 12 H 1.785552 0.000000 13 H 1.785552 1.759148 0.000000 14 O 2.574614 3.113733 3.113727 0.000000 15 O 3.289528 2.634274 2.634279 2.244543 0.000000 16 H 3.999467 3.516179 3.516184 2.288677 0.970754 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6298004 0.3515964 0.3322862 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 323.6672095152 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.49D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001871 0.000003 0.000000 Rot= 1.000000 -0.000000 -0.000272 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341985502 A.U. after 8 cycles NFock= 8 Conv=0.92D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040943 0.000000235 0.000820839 2 6 -0.000041664 -0.000000144 -0.000820892 3 6 0.000000067 0.000000090 -0.000000502 4 1 -0.000000003 0.000000008 -0.000000051 5 1 0.000000028 0.000000004 -0.000000116 6 1 0.000000030 0.000000004 -0.000000070 7 8 0.000005600 -0.000000014 0.000021783 8 8 -0.000001179 -0.000000066 0.000000437 9 1 0.000004810 0.000000121 0.000021396 10 6 0.000000008 0.000000018 0.000000474 11 1 0.000000007 -0.000000006 0.000000015 12 1 -0.000000019 -0.000000006 0.000000086 13 1 -0.000000029 -0.000000014 0.000000109 14 8 -0.000005324 -0.000000169 -0.000022105 15 8 0.000001437 -0.000000218 -0.000000365 16 1 -0.000004713 0.000000160 -0.000021038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820892 RMS 0.000167893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595685 RMS 0.000086509 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 96 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1759D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00554 0.00744 0.00744 0.01676 0.02744 Eigenvalues --- 0.02784 0.03145 0.03583 0.03801 0.03961 Eigenvalues --- 0.07084 0.07310 0.07448 0.07452 0.07552 Eigenvalues --- 0.07585 0.11672 0.11859 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23868 0.26783 0.30469 0.33055 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42033 0.45078 0.53342 0.62314 0.86503 Eigenvalues --- 0.898951000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.53626188D-03 Quartic linear search produced a step of 0.00575. Iteration 1 RMS(Cart)= 0.00019745 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.37770 -0.00060 0.00000 0.00000 0.00000 12.37771 R2 2.83937 -0.00000 -0.00000 0.00001 0.00001 2.83939 R3 2.27720 -0.00007 -0.00004 0.00000 -0.00004 2.27716 R4 2.56137 -0.00004 -0.00002 0.00000 -0.00002 2.56135 R5 2.83937 -0.00000 -0.00000 0.00001 0.00001 2.83938 R6 2.27720 -0.00007 -0.00004 0.00000 -0.00004 2.27716 R7 2.56137 -0.00003 -0.00002 0.00000 -0.00002 2.56135 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.31949 -0.00009 0.00027 0.00015 0.00042 8.31991 R12 1.83445 -0.00011 -0.00006 0.00001 -0.00005 1.83441 R13 8.32852 -0.00009 0.00027 0.00016 0.00043 8.32895 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83446 -0.00011 -0.00006 0.00001 -0.00005 1.83441 A1 2.19784 -0.00007 -0.00004 -0.00001 -0.00005 2.19779 A2 1.94967 -0.00007 -0.00004 -0.00001 -0.00004 1.94963 A3 2.13568 0.00014 0.00007 0.00002 0.00009 2.13577 A4 2.19784 -0.00007 -0.00004 -0.00001 -0.00005 2.19779 A5 1.94968 -0.00007 -0.00004 -0.00001 -0.00004 1.94963 A6 2.13566 0.00014 0.00007 0.00002 0.00009 2.13576 A7 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A8 1.91641 -0.00000 -0.00000 0.00001 0.00001 1.91641 A9 1.91641 -0.00000 0.00000 0.00000 0.00000 1.91641 A10 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A12 1.87389 0.00000 0.00000 -0.00001 -0.00001 1.87388 A13 2.34055 0.00001 0.00000 0.00018 0.00019 2.34074 A14 1.87026 -0.00007 -0.00004 0.00002 -0.00002 1.87024 A15 1.91297 -0.00000 -0.00000 0.00000 0.00000 1.91297 A16 1.91641 -0.00000 0.00000 0.00000 0.00000 1.91641 A17 1.91641 -0.00000 -0.00000 0.00001 0.00001 1.91641 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A19 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A20 1.87389 0.00000 0.00000 -0.00001 -0.00001 1.87388 A21 2.33863 0.00001 0.00000 0.00018 0.00019 2.33881 A22 1.87028 -0.00007 -0.00004 0.00002 -0.00002 1.87026 A23 3.07809 -0.00007 -0.00004 -0.00022 -0.00026 3.07783 A24 3.08040 -0.00007 -0.00004 -0.00022 -0.00025 3.08015 A25 3.14158 0.00000 -0.00000 -0.00001 -0.00001 3.14157 A26 3.14161 -0.00000 0.00000 0.00001 0.00001 3.14162 D1 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 D2 2.11336 -0.00000 -0.00000 0.00001 0.00001 2.11337 D3 -2.11334 -0.00000 0.00000 0.00001 0.00001 -2.11334 D4 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02823 0.00000 0.00000 -0.00001 -0.00001 -1.02824 D6 1.02825 0.00000 0.00000 -0.00001 -0.00001 1.02824 D7 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00005 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14158 D10 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11335 0.00000 -0.00000 -0.00001 -0.00001 2.11335 D13 -2.11336 0.00000 0.00000 -0.00001 -0.00001 -2.11336 D14 3.14159 -0.00000 -0.00000 0.00001 0.00001 -3.14158 D15 -1.02824 -0.00000 -0.00000 0.00001 0.00001 -1.02823 D16 1.02824 -0.00000 -0.00000 0.00001 0.00001 1.02825 D17 -3.14156 -0.00000 -0.00000 0.00001 0.00001 -3.14155 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 D21 -0.00008 -0.00000 -0.00000 -0.00000 -0.00000 -0.00009 D22 -0.00009 0.00000 -0.00000 -0.00002 -0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000658 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-9.798668D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.55 -DE/DX = -0.0006 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.205 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3554 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.205 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3554 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.4025 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9708 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.4073 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9708 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9269 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7079 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3653 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9271 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7083 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3646 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6052 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.802 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.802 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1185 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1185 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3658 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.1039 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1579 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6051 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8021 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8021 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1185 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1185 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3658 -DE/DX = 0.0 ! ! A21 A(1,14,9) 133.9935 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1593 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.3616 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4939 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9994 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0012 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0005 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0867 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0857 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0004 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9134 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9142 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9979 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0022 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0002 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0862 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0863 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9138 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9137 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.998 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0019 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9998 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0047 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00935595 RMS(Int)= 0.00365002 Iteration 2 RMS(Cart)= 0.00002973 RMS(Int)= 0.00365001 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00365001 Iteration 1 RMS(Cart)= 0.00251621 RMS(Int)= 0.00098421 Iteration 2 RMS(Cart)= 0.00067813 RMS(Int)= 0.00107681 Iteration 3 RMS(Cart)= 0.00018290 RMS(Int)= 0.00112975 Iteration 4 RMS(Cart)= 0.00004934 RMS(Int)= 0.00114569 Iteration 5 RMS(Cart)= 0.00001331 RMS(Int)= 0.00115010 Iteration 6 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115130 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152743 -0.000001 -1.436605 2 6 0 0.153857 0.000016 5.136248 3 6 0 0.133529 0.000006 6.638646 4 1 0 -0.894877 0.000041 6.989347 5 1 0 0.658750 -0.879587 7.015597 6 1 0 0.658814 0.879557 7.015607 7 8 0 -0.810603 0.000048 4.407935 8 8 0 1.418406 -0.000037 4.643491 9 1 0 1.354517 -0.000039 3.669327 10 6 0 -0.135609 0.000007 -2.939046 11 1 0 0.892049 0.000041 -3.291932 12 1 0 -0.661635 -0.879580 -3.314889 13 1 0 -0.661690 0.879564 -3.314882 14 8 0 0.813254 0.000041 -0.710358 15 8 0 -1.416258 -0.000040 -0.941165 16 1 0 -1.350342 -0.000035 0.032873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.579999 0.000000 3 C 8.080324 1.502536 0.000000 4 H 8.458571 2.129277 1.086558 0.000000 5 H 8.536504 2.135550 1.091620 1.785551 0.000000 6 H 8.536517 2.135548 1.091620 1.785551 1.759144 7 O 5.881447 1.208562 2.422284 2.582787 3.119721 8 O 6.279815 1.357164 2.373090 3.294590 2.641510 9 H 5.323755 1.895637 3.210556 4.010275 3.529196 10 C 1.502540 8.080480 9.581474 9.957383 10.024950 11 H 2.129280 8.460446 9.959506 10.435411 10.347625 12 H 2.135552 8.535831 10.023912 10.344342 10.414526 13 H 2.135553 8.535825 10.023908 10.344326 10.562054 14 O 1.208546 5.883673 7.380372 7.886899 7.777404 15 O 1.357177 6.276959 7.736626 7.947633 8.269784 16 H 1.895682 5.320436 6.770385 6.971368 7.319050 6 7 8 9 10 6 H 0.000000 7 O 3.119724 0.000000 8 O 2.641515 2.241421 0.000000 9 H 3.529204 2.287638 0.976257 0.000000 10 C 10.024961 7.377923 7.740145 6.774295 0.000000 11 H 10.347624 7.885872 7.952861 6.976605 1.086559 12 H 10.562068 7.774184 8.272604 7.322413 1.091620 13 H 10.414544 7.774164 8.272618 7.322429 1.091620 14 O 7.777399 5.369715 5.387941 4.413004 2.422270 15 O 8.269815 5.383279 6.262883 5.379018 2.373097 16 H 7.319082 4.408229 5.378082 4.532114 3.210589 11 12 13 14 15 11 H 0.000000 12 H 1.785551 0.000000 13 H 1.785550 1.759144 0.000000 14 O 2.582776 3.119713 3.119706 0.000000 15 O 3.294599 2.641516 2.641516 2.241427 0.000000 16 H 4.010318 3.529225 3.529221 2.287694 0.976267 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6448194 0.3494680 0.3304361 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 323.0825105908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.51D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001593 -0.000006 -0.000004 Rot= 1.000000 0.000000 0.000228 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341758467 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126038 0.000002797 0.008293420 2 6 -0.002129956 -0.000002425 -0.008303487 3 6 0.000142965 0.000000792 -0.000699848 4 1 -0.000015709 0.000000083 -0.000093178 5 1 -0.000004839 -0.000014963 -0.000070704 6 1 -0.000004831 0.000015070 -0.000070169 7 8 0.002573993 0.000000702 0.004935698 8 8 0.000190655 0.000000480 -0.002088306 9 1 -0.000774296 0.000000263 0.005615233 10 6 -0.000143114 -0.000000743 0.000699838 11 1 0.000015988 -0.000000088 0.000093316 12 1 0.000004988 -0.000015001 0.000070058 13 1 0.000004984 0.000014873 0.000070622 14 8 -0.002569427 -0.000001119 -0.004919356 15 8 -0.000181587 -0.000000789 0.002091173 16 1 0.000764149 0.000000070 -0.005624311 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303487 RMS 0.002427206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005271205 RMS 0.001216303 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00549 0.00744 0.00744 0.01671 0.02734 Eigenvalues --- 0.02781 0.03136 0.03583 0.03797 0.03960 Eigenvalues --- 0.07070 0.07295 0.07448 0.07452 0.07552 Eigenvalues --- 0.07583 0.11668 0.11858 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22450 Eigenvalues --- 0.23862 0.26777 0.30468 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42048 0.45074 0.53313 0.62324 0.86457 Eigenvalues --- 0.898961000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64306715D-04 EMin= 5.48635865D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00937589 RMS(Int)= 0.00002367 Iteration 2 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.43440 -0.00527 0.00000 0.00000 0.00000 12.43440 R2 2.83939 -0.00094 0.00000 -0.00001 -0.00001 2.83938 R3 2.28382 -0.00357 0.00000 -0.00668 -0.00668 2.27714 R4 2.56469 -0.00112 0.00000 -0.00325 -0.00325 2.56144 R5 2.83938 -0.00094 0.00000 -0.00001 -0.00001 2.83938 R6 2.28385 -0.00358 0.00000 -0.00671 -0.00670 2.27715 R7 2.56467 -0.00111 0.00000 -0.00323 -0.00322 2.56144 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.33035 0.00224 0.00000 0.04619 0.04620 8.37654 R12 1.84486 -0.00331 0.00000 -0.01044 -0.01043 1.83443 R13 8.33937 0.00224 0.00000 0.04648 0.04649 8.38586 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84488 -0.00331 0.00000 -0.01046 -0.01045 1.83443 A1 2.20405 -0.00026 0.00000 -0.00618 -0.00618 2.19788 A2 1.95589 -0.00050 0.00000 -0.00626 -0.00625 1.94963 A3 2.12325 0.00076 0.00000 0.01244 0.01243 2.13567 A4 2.20406 -0.00026 0.00000 -0.00618 -0.00618 2.19788 A5 1.95590 -0.00050 0.00000 -0.00626 -0.00625 1.94964 A6 2.12323 0.00076 0.00000 0.01244 0.01243 2.13566 A7 1.91297 -0.00011 0.00000 -0.00001 -0.00001 1.91296 A8 1.91641 -0.00006 0.00000 -0.00000 -0.00000 1.91641 A9 1.91641 -0.00006 0.00000 0.00000 0.00000 1.91641 A10 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A11 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A13 2.34033 -0.00049 0.00000 0.00071 0.00071 2.34104 A14 1.87688 -0.00116 0.00000 -0.00675 -0.00674 1.87014 A15 1.91297 -0.00011 0.00000 -0.00001 -0.00001 1.91296 A16 1.91641 -0.00006 0.00000 0.00000 0.00000 1.91641 A17 1.91641 -0.00006 0.00000 -0.00000 -0.00000 1.91641 A18 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A20 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A21 2.33842 -0.00049 0.00000 0.00063 0.00063 2.33905 A22 1.87692 -0.00115 0.00000 -0.00676 -0.00675 1.87016 A23 3.08412 0.00088 0.00000 -0.00640 -0.00639 3.07773 A24 3.08641 0.00088 0.00000 -0.00631 -0.00631 3.08011 A25 3.14157 0.00000 0.00000 0.00000 0.00000 3.14158 A26 3.14162 -0.00000 0.00000 0.00000 0.00000 3.14163 D1 0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.11337 -0.00001 0.00000 -0.00001 -0.00001 2.11336 D3 -2.11334 0.00001 0.00000 -0.00000 -0.00000 -2.11334 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02824 -0.00001 0.00000 0.00000 0.00000 -1.02824 D6 1.02824 0.00001 0.00000 0.00002 0.00002 1.02825 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D12 2.11335 -0.00001 0.00000 -0.00000 -0.00000 2.11334 D13 -2.11336 0.00001 0.00000 0.00001 0.00001 -2.11335 D14 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02823 -0.00001 0.00000 -0.00002 -0.00002 -1.02825 D16 1.02825 0.00001 0.00000 -0.00001 -0.00001 1.02824 D17 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00009 -0.00000 0.00000 -0.00001 -0.00001 -0.00009 D22 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.003216 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.034374 0.001800 NO RMS Displacement 0.009380 0.001200 NO Predicted change in Energy=-1.831000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157640 0.000009 -1.436375 2 6 0 0.158798 0.000007 5.136011 3 6 0 0.133029 0.000006 6.638322 4 1 0 -0.896644 0.000047 6.985284 5 1 0 0.656873 -0.879590 7.017176 6 1 0 0.656942 0.879560 7.017178 7 8 0 -0.804683 0.000042 4.412294 8 8 0 1.426555 -0.000038 4.656367 9 1 0 1.366062 -0.000038 3.687517 10 6 0 -0.135174 0.000006 -2.938743 11 1 0 0.893734 0.000037 -3.287967 12 1 0 -0.659857 -0.879586 -3.316444 13 1 0 -0.659912 0.879564 -3.316448 14 8 0 0.807432 0.000050 -0.714785 15 8 0 -1.424343 -0.000039 -0.953956 16 1 0 -1.361752 -0.000037 0.014763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.579999 0.000000 3 C 8.079928 1.502533 0.000000 4 H 8.454021 2.129265 1.086558 0.000000 5 H 8.538130 2.135545 1.091619 1.785551 0.000000 6 H 8.538133 2.135545 1.091619 1.785551 1.759150 7 O 5.884352 1.205015 2.415472 2.574632 3.113729 8 O 6.295330 1.355458 2.366719 3.289545 2.634282 9 H 5.345647 1.885636 3.198066 3.999388 3.516133 10 C 1.502536 8.080103 9.580820 9.953198 10.026034 11 H 2.129267 8.455977 9.955396 10.428094 10.345329 12 H 2.135549 8.537440 10.024955 10.341925 10.417173 13 H 2.135548 8.537445 10.024960 10.341918 10.564674 14 O 1.205013 5.886640 7.383969 7.886376 7.783293 15 O 1.355458 6.292378 7.750361 7.956757 8.285168 16 H 1.885654 5.342214 6.790133 6.986021 7.340453 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634279 2.244548 0.000000 9 H 3.516133 2.288545 0.970737 0.000000 10 C 10.026038 7.381463 7.754012 6.794191 0.000000 11 H 10.345321 7.885344 7.962182 6.991458 1.086559 12 H 10.564673 7.779982 8.288090 7.343938 1.091619 13 H 10.417194 7.779973 8.288113 7.343963 1.091619 14 O 7.783279 5.374556 5.406716 4.437604 2.415471 15 O 8.285193 5.401909 6.293118 5.415684 2.366714 16 H 7.340479 4.432675 5.414715 4.574942 3.198076 11 12 13 14 15 11 H 0.000000 12 H 1.785551 0.000000 13 H 1.785551 1.759150 0.000000 14 O 2.574630 3.113732 3.113727 0.000000 15 O 3.289543 2.634273 2.634279 2.244554 0.000000 16 H 3.999406 3.516135 3.516141 2.288580 0.970739 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6295323 0.3486701 0.3296704 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 323.2953069976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.53D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001870 0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000272 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341942072 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040873 0.000000011 0.000797694 2 6 -0.000041596 0.000000053 -0.000797791 3 6 0.000000061 0.000000018 -0.000000756 4 1 0.000000036 0.000000001 -0.000000024 5 1 0.000000079 0.000000002 -0.000000025 6 1 0.000000077 0.000000000 -0.000000024 7 8 0.000006067 -0.000000079 0.000022499 8 8 -0.000000528 -0.000000101 -0.000000042 9 1 0.000004157 0.000000107 0.000021897 10 6 0.000000020 0.000000088 0.000000734 11 1 -0.000000032 0.000000001 -0.000000009 12 1 -0.000000069 -0.000000002 0.000000042 13 1 -0.000000079 -0.000000009 0.000000017 14 8 -0.000005823 -0.000000099 -0.000022824 15 8 0.000000779 -0.000000167 0.000000061 16 1 -0.000004022 0.000000177 -0.000021447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797791 RMS 0.000163188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000578541 RMS 0.000084017 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 97 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1757D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00552 0.00744 0.00744 0.01674 0.02744 Eigenvalues --- 0.02785 0.03143 0.03584 0.03800 0.03961 Eigenvalues --- 0.07092 0.07316 0.07448 0.07452 0.07552 Eigenvalues --- 0.07586 0.11674 0.11859 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23871 0.26785 0.30470 0.33056 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42035 0.45078 0.53349 0.62317 0.86505 Eigenvalues --- 0.898991000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.51513734D-03 Quartic linear search produced a step of 0.00577. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.43440 -0.00058 0.00000 0.00000 0.00000 12.43440 R2 2.83938 -0.00000 -0.00000 0.00001 0.00001 2.83940 R3 2.27714 -0.00007 -0.00004 0.00000 -0.00004 2.27711 R4 2.56144 -0.00003 -0.00002 0.00000 -0.00002 2.56143 R5 2.83938 -0.00000 -0.00000 0.00001 0.00001 2.83939 R6 2.27715 -0.00007 -0.00004 0.00000 -0.00004 2.27711 R7 2.56144 -0.00003 -0.00002 0.00000 -0.00002 2.56143 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.37654 -0.00009 0.00027 0.00014 0.00041 8.37695 R12 1.83443 -0.00011 -0.00006 0.00001 -0.00005 1.83438 R13 8.38586 -0.00009 0.00027 0.00015 0.00042 8.38628 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 -0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83443 -0.00011 -0.00006 0.00001 -0.00005 1.83438 A1 2.19788 -0.00007 -0.00004 -0.00001 -0.00005 2.19783 A2 1.94963 -0.00007 -0.00004 -0.00001 -0.00004 1.94959 A3 2.13567 0.00013 0.00007 0.00002 0.00009 2.13577 A4 2.19788 -0.00007 -0.00004 -0.00001 -0.00005 2.19783 A5 1.94964 -0.00007 -0.00004 -0.00001 -0.00004 1.94960 A6 2.13566 0.00013 0.00007 0.00002 0.00009 2.13575 A7 1.91296 -0.00000 -0.00000 0.00000 0.00000 1.91296 A8 1.91641 -0.00000 -0.00000 0.00001 0.00001 1.91642 A9 1.91641 -0.00000 0.00000 0.00000 0.00000 1.91642 A10 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A12 1.87389 0.00000 0.00000 -0.00001 -0.00001 1.87388 A13 2.34104 0.00001 0.00000 0.00017 0.00017 2.34121 A14 1.87014 -0.00007 -0.00004 0.00002 -0.00002 1.87012 A15 1.91296 0.00000 -0.00000 0.00000 0.00000 1.91296 A16 1.91641 -0.00000 0.00000 0.00000 0.00000 1.91642 A17 1.91641 -0.00000 -0.00000 0.00001 0.00001 1.91642 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92193 A19 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A20 1.87389 0.00000 0.00000 -0.00001 -0.00001 1.87388 A21 2.33905 0.00001 0.00000 0.00017 0.00017 2.33922 A22 1.87016 -0.00007 -0.00004 0.00002 -0.00002 1.87014 A23 3.07773 -0.00007 -0.00004 -0.00021 -0.00025 3.07748 A24 3.08011 -0.00007 -0.00004 -0.00020 -0.00024 3.07987 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14163 -0.00000 0.00000 0.00001 0.00001 3.14163 D1 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11336 0.00000 -0.00000 0.00001 0.00001 2.11336 D3 -2.11334 -0.00000 -0.00000 0.00001 0.00001 -2.11333 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02824 -0.00000 0.00000 -0.00001 -0.00001 -1.02825 D6 1.02825 -0.00000 0.00000 -0.00001 -0.00001 1.02824 D7 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D8 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00005 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11334 0.00000 -0.00000 -0.00001 -0.00001 2.11334 D13 -2.11335 -0.00000 0.00000 -0.00001 -0.00001 -2.11336 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02825 0.00000 -0.00000 0.00001 0.00001 -1.02824 D16 1.02824 -0.00000 -0.00000 0.00001 0.00001 1.02825 D17 -3.14156 -0.00000 -0.00000 0.00001 0.00001 -3.14155 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00009 0.00000 -0.00000 -0.00000 -0.00000 -0.00010 D22 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000623 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-9.314694D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.58 -DE/DX = -0.0006 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.205 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3555 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.205 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3555 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.4327 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9707 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.4376 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9707 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.929 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7059 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3651 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9293 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7064 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3644 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6046 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8023 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8023 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1184 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1184 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.366 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.1316 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1509 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6045 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8024 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8024 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1184 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1184 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.366 -DE/DX = 0.0 ! ! A21 A(1,14,9) 134.0176 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1523 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.3409 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4772 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0019 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0864 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0854 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0004 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9136 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9146 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9978 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0022 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0003 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0003 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0002 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0857 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0861 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0002 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9143 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9139 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9981 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0019 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0054 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00936676 RMS(Int)= 0.00364927 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00364926 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00364926 Iteration 1 RMS(Cart)= 0.00251804 RMS(Int)= 0.00098361 Iteration 2 RMS(Cart)= 0.00067834 RMS(Int)= 0.00107613 Iteration 3 RMS(Cart)= 0.00018288 RMS(Int)= 0.00112900 Iteration 4 RMS(Cart)= 0.00004931 RMS(Int)= 0.00114491 Iteration 5 RMS(Cart)= 0.00001330 RMS(Int)= 0.00114931 Iteration 6 RMS(Cart)= 0.00000359 RMS(Int)= 0.00115051 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.154400 -0.000001 -1.451548 2 6 0 0.155552 0.000014 5.151180 3 6 0 0.134705 0.000010 6.653576 4 1 0 -0.893825 0.000053 7.003911 5 1 0 0.659785 -0.879586 7.030716 6 1 0 0.659860 0.879560 7.030719 7 8 0 -0.808610 0.000047 4.422516 8 8 0 1.420322 -0.000045 4.658894 9 1 0 1.356685 -0.000050 3.684732 10 6 0 -0.136849 0.000011 -2.953990 11 1 0 0.890910 0.000051 -3.306580 12 1 0 -0.662760 -0.879579 -3.329986 13 1 0 -0.662824 0.879568 -3.329974 14 8 0 0.811349 0.000043 -0.725016 15 8 0 -1.418104 -0.000049 -0.956494 16 1 0 -1.352376 -0.000047 0.017539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.609999 0.000000 3 C 8.110279 1.502541 0.000000 4 H 8.487729 2.129274 1.086559 0.000000 5 H 8.566527 2.135557 1.091620 1.785550 0.000000 6 H 8.566535 2.135556 1.091620 1.785550 1.759146 7 O 5.910382 1.208536 2.422286 2.582802 3.119719 8 O 6.310091 1.357199 2.373093 3.294600 2.641506 9 H 5.353947 1.895571 3.210493 4.010205 3.529145 10 C 1.502544 8.110442 9.611402 9.986631 10.054982 11 H 2.129276 8.489668 9.988822 10.463820 10.377229 12 H 2.135559 8.565832 10.053911 10.373841 10.444773 13 H 2.135561 8.565823 10.053902 10.373818 10.591875 14 O 1.208520 5.912677 7.409552 7.914792 7.806926 15 O 1.357213 6.307145 7.766877 7.977651 8.299804 16 H 1.895617 5.350524 6.800617 7.001405 7.348948 6 7 8 9 10 6 H 0.000000 7 O 3.119723 0.000000 8 O 2.641508 2.241431 0.000000 9 H 3.529152 2.287537 0.976238 0.000000 10 C 10.054987 7.407030 7.770507 6.804650 0.000000 11 H 10.377220 7.913741 7.983048 7.006810 1.086559 12 H 10.591889 7.803608 8.302711 7.352414 1.091620 13 H 10.444782 7.803583 8.302724 7.352431 1.091620 14 O 7.806916 5.396420 5.418241 4.443339 2.422272 15 O 8.299833 5.413431 6.291998 5.407442 2.373099 16 H 7.348980 4.438412 5.406480 4.559310 3.210527 11 12 13 14 15 11 H 0.000000 12 H 1.785550 0.000000 13 H 1.785549 1.759146 0.000000 14 O 2.582790 3.119712 3.119705 0.000000 15 O 3.294609 2.641511 2.641511 2.241437 0.000000 16 H 4.010249 3.529174 3.529171 2.287595 0.976248 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6445623 0.3465685 0.3278418 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 322.7127493833 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.55D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001600 -0.000006 -0.000004 Rot= 1.000000 0.000000 0.000229 0.000000 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341716508 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126517 0.000002604 0.008269085 2 6 -0.002130532 -0.000002269 -0.008279510 3 6 0.000142848 0.000000726 -0.000699781 4 1 -0.000015620 0.000000078 -0.000093081 5 1 -0.000004776 -0.000014969 -0.000070616 6 1 -0.000004771 0.000015071 -0.000070118 7 8 0.002574157 0.000000651 0.004937752 8 8 0.000193557 0.000000436 -0.002088524 9 1 -0.000776471 0.000000276 0.005612805 10 6 -0.000142998 -0.000000688 0.000699772 11 1 0.000015907 -0.000000082 0.000093227 12 1 0.000004931 -0.000014999 0.000070006 13 1 0.000004926 0.000014879 0.000070528 14 8 -0.002569495 -0.000001062 -0.004920884 15 8 -0.000184223 -0.000000769 0.002091440 16 1 0.000766044 0.000000117 -0.005622102 ------------------------------------------------------------------- Cartesian Forces: Max 0.008279510 RMS 0.002423763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251436 RMS 0.001214626 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00547 0.00744 0.00744 0.01669 0.02734 Eigenvalues --- 0.02782 0.03133 0.03583 0.03796 0.03960 Eigenvalues --- 0.07079 0.07302 0.07448 0.07452 0.07552 Eigenvalues --- 0.07584 0.11671 0.11859 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22451 Eigenvalues --- 0.23865 0.26778 0.30468 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42049 0.45074 0.53321 0.62328 0.86459 Eigenvalues --- 0.899001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.64029405D-04 EMin= 5.46525810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00938181 RMS(Int)= 0.00002369 Iteration 2 RMS(Cart)= 0.00003167 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000258 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.49109 -0.00525 0.00000 0.00000 0.00000 12.49109 R2 2.83940 -0.00093 0.00000 -0.00001 -0.00001 2.83939 R3 2.28377 -0.00357 0.00000 -0.00668 -0.00668 2.27709 R4 2.56476 -0.00111 0.00000 -0.00325 -0.00324 2.56152 R5 2.83939 -0.00094 0.00000 -0.00001 -0.00001 2.83938 R6 2.28380 -0.00358 0.00000 -0.00671 -0.00670 2.27710 R7 2.56473 -0.00111 0.00000 -0.00322 -0.00322 2.56152 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.38738 0.00225 0.00000 0.04618 0.04619 8.43357 R12 1.84482 -0.00330 0.00000 -0.01043 -0.01043 1.83440 R13 8.39669 0.00224 0.00000 0.04647 0.04648 8.44317 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84484 -0.00331 0.00000 -0.01045 -0.01044 1.83440 A1 2.20409 -0.00026 0.00000 -0.00618 -0.00617 2.19791 A2 1.95585 -0.00050 0.00000 -0.00626 -0.00625 1.94960 A3 2.12325 0.00076 0.00000 0.01243 0.01242 2.13567 A4 2.20409 -0.00026 0.00000 -0.00618 -0.00617 2.19792 A5 1.95586 -0.00050 0.00000 -0.00625 -0.00625 1.94961 A6 2.12324 0.00076 0.00000 0.01243 0.01242 2.13566 A7 1.91296 -0.00011 0.00000 -0.00001 -0.00001 1.91295 A8 1.91642 -0.00006 0.00000 -0.00000 -0.00000 1.91642 A9 1.91642 -0.00006 0.00000 0.00000 0.00000 1.91642 A10 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A11 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A13 2.34079 -0.00049 0.00000 0.00070 0.00070 2.34149 A14 1.87675 -0.00115 0.00000 -0.00674 -0.00674 1.87001 A15 1.91296 -0.00011 0.00000 -0.00001 -0.00001 1.91295 A16 1.91642 -0.00006 0.00000 0.00000 0.00000 1.91642 A17 1.91642 -0.00006 0.00000 -0.00000 -0.00000 1.91642 A18 1.92193 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92192 0.00008 0.00000 0.00000 0.00000 1.92193 A20 1.87388 0.00008 0.00000 0.00001 0.00001 1.87389 A21 2.33881 -0.00049 0.00000 0.00063 0.00063 2.33943 A22 1.87679 -0.00115 0.00000 -0.00676 -0.00675 1.87004 A23 3.08378 0.00089 0.00000 -0.00639 -0.00639 3.07740 A24 3.08615 0.00089 0.00000 -0.00630 -0.00630 3.07985 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 A26 3.14163 -0.00000 0.00000 -0.00000 -0.00000 3.14163 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.11336 -0.00001 0.00000 -0.00001 -0.00001 2.11335 D3 -2.11333 0.00001 0.00000 -0.00000 -0.00000 -2.11334 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02825 -0.00001 0.00000 0.00000 0.00000 -1.02824 D6 1.02824 0.00001 0.00000 0.00002 0.00002 1.02826 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14155 D8 0.00005 -0.00000 0.00000 -0.00001 -0.00001 0.00004 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D12 2.11334 -0.00001 0.00000 -0.00000 -0.00000 2.11334 D13 -2.11336 0.00001 0.00000 0.00001 0.00001 -2.11335 D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02824 -0.00001 0.00000 -0.00002 -0.00002 -1.02826 D16 1.02825 0.00001 0.00000 -0.00001 -0.00001 1.02824 D17 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00009 -0.00000 0.00000 -0.00000 -0.00000 -0.00010 D22 -0.00011 0.00000 0.00000 0.00001 0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.003214 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.034383 0.001800 NO RMS Displacement 0.009386 0.001200 NO Predicted change in Energy=-1.829605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159298 0.000009 -1.451318 2 6 0 0.160495 0.000005 5.150941 3 6 0 0.134192 0.000009 6.653248 4 1 0 -0.895608 0.000053 6.999833 5 1 0 0.657892 -0.879590 7.032295 6 1 0 0.657968 0.879563 7.032293 7 8 0 -0.802681 0.000041 4.426863 8 8 0 1.428475 -0.000042 4.671778 9 1 0 1.368242 -0.000043 3.702926 10 6 0 -0.136402 0.000008 -2.953683 11 1 0 0.892610 0.000043 -3.302602 12 1 0 -0.660968 -0.879586 -3.331541 13 1 0 -0.661027 0.879566 -3.331542 14 8 0 0.805518 0.000050 -0.729430 15 8 0 -1.426192 -0.000043 -0.969291 16 1 0 -1.363796 -0.000043 -0.000575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.609999 0.000000 3 C 8.109878 1.502537 0.000000 4 H 8.483166 2.129261 1.086558 0.000000 5 H 8.568149 2.135552 1.091619 1.785550 0.000000 6 H 8.568150 2.135553 1.091619 1.785550 1.759152 7 O 5.913286 1.204989 2.415475 2.574648 3.113728 8 O 6.325608 1.355497 2.366726 3.289560 2.634282 9 H 5.375836 1.885577 3.198011 3.999327 3.516091 10 C 1.502540 8.110061 9.610741 9.982429 10.056060 11 H 2.129264 8.485187 9.984696 10.456477 10.374919 12 H 2.135557 8.567438 10.054948 10.371409 10.447416 13 H 2.135556 8.567442 10.054950 10.371398 10.594494 14 O 1.204986 5.915643 7.413138 7.914250 7.812806 15 O 1.355497 6.322565 7.780610 7.986768 8.315190 16 H 1.885596 5.372298 6.820361 7.016047 7.370352 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634278 2.244558 0.000000 9 H 3.516088 2.288448 0.970722 0.000000 10 C 10.056061 7.410559 7.784375 6.824544 0.000000 11 H 10.374906 7.913194 7.992364 7.021656 1.086559 12 H 10.594492 7.809396 8.318202 7.373942 1.091619 13 H 10.447432 7.809384 8.318224 7.373967 1.091619 14 O 7.812789 5.401265 5.437014 4.467935 2.415474 15 O 8.315214 5.432057 6.322245 5.444124 2.366722 16 H 7.370378 4.462853 5.443129 4.602169 3.198022 11 12 13 14 15 11 H 0.000000 12 H 1.785550 0.000000 13 H 1.785550 1.759152 0.000000 14 O 2.574645 3.113731 3.113726 0.000000 15 O 3.289557 2.634272 2.634278 2.244564 0.000000 16 H 3.999344 3.516092 3.516097 2.288484 0.970724 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6292753 0.3457797 0.3270844 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 322.9268895788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.58D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001867 0.000004 0.000001 Rot= 1.000000 -0.000000 -0.000271 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341899972 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040464 -0.000000145 0.000774663 2 6 -0.000041198 0.000000178 -0.000774783 3 6 0.000000061 -0.000000032 -0.000000912 4 1 0.000000058 -0.000000003 -0.000000005 5 1 0.000000108 0.000000001 0.000000033 6 1 0.000000105 -0.000000002 0.000000004 7 8 0.000006328 -0.000000115 0.000022877 8 8 -0.000000090 -0.000000114 -0.000000358 9 1 0.000003677 0.000000088 0.000022159 10 6 0.000000025 0.000000127 0.000000893 11 1 -0.000000055 0.000000005 -0.000000025 12 1 -0.000000098 0.000000001 0.000000014 13 1 -0.000000108 -0.000000006 -0.000000041 14 8 -0.000006102 -0.000000040 -0.000023222 15 8 0.000000341 -0.000000113 0.000000338 16 1 -0.000003517 0.000000169 -0.000021636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000774783 RMS 0.000158499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000561577 RMS 0.000081552 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 98 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1751D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00549 0.00744 0.00744 0.01672 0.02743 Eigenvalues --- 0.02786 0.03141 0.03584 0.03800 0.03961 Eigenvalues --- 0.07100 0.07322 0.07448 0.07452 0.07552 Eigenvalues --- 0.07587 0.11676 0.11860 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23873 0.26786 0.30470 0.33056 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42036 0.45078 0.53357 0.62321 0.86505 Eigenvalues --- 0.899031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.49410025D-03 Quartic linear search produced a step of 0.00576. Iteration 1 RMS(Cart)= 0.00017921 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.49109 -0.00056 0.00000 0.00000 0.00000 12.49109 R2 2.83939 -0.00000 -0.00000 0.00001 0.00001 2.83940 R3 2.27709 -0.00007 -0.00004 0.00000 -0.00004 2.27706 R4 2.56152 -0.00003 -0.00002 0.00000 -0.00002 2.56150 R5 2.83938 -0.00000 -0.00000 0.00001 0.00001 2.83940 R6 2.27710 -0.00007 -0.00004 0.00000 -0.00004 2.27706 R7 2.56152 -0.00003 -0.00002 0.00000 -0.00002 2.56150 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.43357 -0.00008 0.00027 0.00013 0.00040 8.43397 R12 1.83440 -0.00011 -0.00006 0.00001 -0.00005 1.83435 R13 8.44317 -0.00008 0.00027 0.00014 0.00041 8.44359 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83440 -0.00011 -0.00006 0.00001 -0.00005 1.83435 A1 2.19791 -0.00006 -0.00004 -0.00001 -0.00005 2.19787 A2 1.94960 -0.00006 -0.00004 -0.00001 -0.00004 1.94956 A3 2.13567 0.00013 0.00007 0.00002 0.00009 2.13576 A4 2.19792 -0.00006 -0.00004 -0.00001 -0.00005 2.19787 A5 1.94961 -0.00006 -0.00004 -0.00001 -0.00004 1.94956 A6 2.13566 0.00013 0.00007 0.00002 0.00009 2.13575 A7 1.91295 -0.00000 -0.00000 0.00000 0.00000 1.91295 A8 1.91642 0.00000 -0.00000 0.00001 0.00001 1.91642 A9 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A10 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A12 1.87389 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A13 2.34149 0.00001 0.00000 0.00016 0.00016 2.34165 A14 1.87001 -0.00007 -0.00004 0.00002 -0.00002 1.86999 A15 1.91295 0.00000 -0.00000 0.00000 0.00000 1.91295 A16 1.91642 -0.00000 0.00000 0.00000 0.00000 1.91642 A17 1.91642 0.00000 -0.00000 0.00001 0.00001 1.91642 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A19 1.92193 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A20 1.87389 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A21 2.33943 0.00001 0.00000 0.00016 0.00016 2.33960 A22 1.87004 -0.00007 -0.00004 0.00001 -0.00002 1.87002 A23 3.07740 -0.00007 -0.00004 -0.00020 -0.00023 3.07716 A24 3.07985 -0.00007 -0.00004 -0.00019 -0.00023 3.07962 A25 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14163 -0.00000 -0.00000 0.00001 0.00001 3.14164 D1 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11335 0.00000 -0.00000 0.00001 0.00001 2.11336 D3 -2.11334 0.00000 -0.00000 0.00001 0.00001 -2.11333 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02824 -0.00000 0.00000 -0.00001 -0.00001 -1.02825 D6 1.02826 -0.00000 0.00000 -0.00001 -0.00001 1.02825 D7 -3.14155 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00004 -0.00000 -0.00000 0.00001 0.00001 0.00004 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 D11 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11334 -0.00000 -0.00000 -0.00001 -0.00001 2.11333 D13 -2.11335 -0.00000 0.00000 -0.00001 -0.00001 -2.11336 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02826 0.00000 -0.00000 0.00001 0.00001 -1.02825 D16 1.02824 0.00000 -0.00000 0.00001 0.00001 1.02825 D17 -3.14156 0.00000 -0.00000 0.00001 0.00001 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00010 D22 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00012 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-8.927402D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.61 -DE/DX = -0.0006 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.205 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3555 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.205 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3555 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.4629 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9707 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.4679 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9707 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9312 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7039 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.365 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9314 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7044 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3642 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.604 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8026 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8026 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1183 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1183 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3662 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.1574 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1439 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.604 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8027 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8026 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1183 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1183 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3662 -DE/DX = 0.0 ! ! A21 A(1,14,9) 134.0397 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1454 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.322 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4625 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9989 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0022 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0004 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.086 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0852 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0004 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9139 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9149 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9978 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0021 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0003 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0002 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0853 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.086 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0003 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9147 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.914 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9982 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0018 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 179.9999 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0057 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0059 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00937740 RMS(Int)= 0.00364855 Iteration 2 RMS(Cart)= 0.00003010 RMS(Int)= 0.00364854 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00364854 Iteration 1 RMS(Cart)= 0.00251987 RMS(Int)= 0.00098303 Iteration 2 RMS(Cart)= 0.00067857 RMS(Int)= 0.00107547 Iteration 3 RMS(Cart)= 0.00018287 RMS(Int)= 0.00112828 Iteration 4 RMS(Cart)= 0.00004929 RMS(Int)= 0.00114417 Iteration 5 RMS(Cart)= 0.00001329 RMS(Int)= 0.00114856 Iteration 6 RMS(Cart)= 0.00000358 RMS(Int)= 0.00114975 Iteration 7 RMS(Cart)= 0.00000097 RMS(Int)= 0.00115007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.156040 -0.000001 -1.466493 2 6 0 0.157230 0.000013 5.166112 3 6 0 0.135886 0.000012 6.668505 4 1 0 -0.892764 0.000058 7.018491 5 1 0 0.660833 -0.879586 7.045826 6 1 0 0.660913 0.879562 7.045827 7 8 0 -0.806644 0.000045 4.437111 8 8 0 1.422214 -0.000047 4.674279 9 1 0 1.358815 -0.000054 3.700119 10 6 0 -0.138095 0.000012 -2.968933 11 1 0 0.889761 0.000055 -3.321244 12 1 0 -0.663900 -0.879579 -3.345074 13 1 0 -0.663966 0.879570 -3.345060 14 8 0 0.809471 0.000043 -0.739688 15 8 0 -1.419925 -0.000052 -0.971804 16 1 0 -1.354370 -0.000052 0.002223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.639999 0.000000 3 C 8.140234 1.502545 0.000000 4 H 8.516907 2.129270 1.086559 0.000000 5 H 8.596542 2.135564 1.091620 1.785549 0.000000 6 H 8.596548 2.135563 1.091620 1.785549 1.759149 7 O 5.939345 1.208510 2.422289 2.582816 3.119718 8 O 6.340344 1.357234 2.373095 3.294609 2.641501 9 H 5.384112 1.895506 3.210432 4.010136 3.529095 10 C 1.502548 8.140405 9.641332 10.015896 10.085008 11 H 2.129273 8.518910 10.018155 10.492260 10.406841 12 H 2.135567 8.595826 10.083903 10.403346 10.475005 13 H 2.135568 8.595816 10.083892 10.403321 10.621688 14 O 1.208494 5.941708 7.438753 7.942729 7.836458 15 O 1.357248 6.337305 7.797107 8.007666 8.329798 16 H 1.895553 5.380585 6.830826 7.031436 7.378820 6 7 8 9 10 6 H 0.000000 7 O 3.119723 0.000000 8 O 2.641502 2.241441 0.000000 9 H 3.529101 2.287437 0.976220 0.000000 10 C 10.085011 7.436158 7.800850 6.834984 0.000000 11 H 10.406828 7.941654 8.013232 7.037013 1.086559 12 H 10.621701 7.833040 8.332795 7.382390 1.091620 13 H 10.475010 7.833014 8.332807 7.382407 1.091620 14 O 7.836445 5.423198 5.448531 4.473664 2.422275 15 O 8.329827 5.443572 6.321076 5.435831 2.373102 16 H 7.378851 4.468583 5.434844 4.586481 3.210467 11 12 13 14 15 11 H 0.000000 12 H 1.785549 0.000000 13 H 1.785548 1.759149 0.000000 14 O 2.582804 3.119710 3.119704 0.000000 15 O 3.294619 2.641505 2.641506 2.241447 0.000000 16 H 4.010182 3.529123 3.529121 2.287497 0.976231 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6443158 0.3437043 0.3252768 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 322.3464322784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.60D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001606 -0.000005 -0.000004 Rot= 1.000000 0.000000 0.000230 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341675848 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002126848 0.000002456 0.008245178 2 6 -0.002130969 -0.000002148 -0.008255946 3 6 0.000142741 0.000000676 -0.000699659 4 1 -0.000015546 0.000000074 -0.000092994 5 1 -0.000004730 -0.000014974 -0.000070548 6 1 -0.000004727 0.000015074 -0.000070078 7 8 0.002574275 0.000000616 0.004939617 8 8 0.000196235 0.000000414 -0.002088659 9 1 -0.000778439 0.000000269 0.005610405 10 6 -0.000142893 -0.000000651 0.000699651 11 1 0.000015841 -0.000000077 0.000093149 12 1 0.000004890 -0.000014998 0.000069964 13 1 0.000004886 0.000014885 0.000070456 14 8 -0.002569507 -0.000001009 -0.004922229 15 8 -0.000186625 -0.000000736 0.002091630 16 1 0.000767722 0.000000129 -0.005619936 ------------------------------------------------------------------- Cartesian Forces: Max 0.008255946 RMS 0.002420358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005232097 RMS 0.001212970 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00544 0.00744 0.00744 0.01666 0.02733 Eigenvalues --- 0.02783 0.03131 0.03583 0.03796 0.03960 Eigenvalues --- 0.07087 0.07308 0.07448 0.07452 0.07552 Eigenvalues --- 0.07585 0.11673 0.11860 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22451 Eigenvalues --- 0.23868 0.26780 0.30469 0.33054 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42050 0.45074 0.53328 0.62331 0.86459 Eigenvalues --- 0.899041000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63765797D-04 EMin= 5.44426689D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00938450 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00003166 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.54778 -0.00523 0.00000 0.00000 0.00000 12.54778 R2 2.83940 -0.00093 0.00000 -0.00001 -0.00001 2.83940 R3 2.28372 -0.00357 0.00000 -0.00668 -0.00668 2.27704 R4 2.56483 -0.00111 0.00000 -0.00324 -0.00324 2.56159 R5 2.83940 -0.00093 0.00000 -0.00001 -0.00001 2.83939 R6 2.28375 -0.00358 0.00000 -0.00671 -0.00670 2.27705 R7 2.56480 -0.00111 0.00000 -0.00321 -0.00321 2.56159 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.44440 0.00225 0.00000 0.04616 0.04617 8.49057 R12 1.84479 -0.00330 0.00000 -0.01043 -0.01042 1.83437 R13 8.45400 0.00224 0.00000 0.04646 0.04647 8.50047 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84481 -0.00330 0.00000 -0.01044 -0.01043 1.83437 A1 2.20412 -0.00026 0.00000 -0.00618 -0.00617 2.19795 A2 1.95581 -0.00050 0.00000 -0.00625 -0.00625 1.94957 A3 2.12325 0.00075 0.00000 0.01243 0.01242 2.13567 A4 2.20413 -0.00026 0.00000 -0.00618 -0.00617 2.19795 A5 1.95582 -0.00050 0.00000 -0.00625 -0.00625 1.94958 A6 2.12324 0.00075 0.00000 0.01243 0.01242 2.13566 A7 1.91295 -0.00011 0.00000 -0.00001 -0.00001 1.91294 A8 1.91642 -0.00006 0.00000 -0.00000 -0.00000 1.91642 A9 1.91642 -0.00006 0.00000 0.00000 0.00000 1.91642 A10 1.92192 0.00008 0.00000 0.00000 0.00000 1.92193 A11 1.92192 0.00008 0.00000 0.00000 0.00000 1.92193 A12 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A13 2.34121 -0.00049 0.00000 0.00069 0.00069 2.34190 A14 1.87663 -0.00115 0.00000 -0.00674 -0.00673 1.86989 A15 1.91295 -0.00011 0.00000 -0.00001 -0.00001 1.91294 A16 1.91642 -0.00006 0.00000 0.00000 0.00000 1.91642 A17 1.91642 -0.00006 0.00000 -0.00000 -0.00000 1.91642 A18 1.92192 0.00008 0.00000 0.00000 0.00000 1.92193 A19 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A20 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A21 2.33917 -0.00050 0.00000 0.00061 0.00061 2.33978 A22 1.87667 -0.00115 0.00000 -0.00676 -0.00675 1.86992 A23 3.08348 0.00089 0.00000 -0.00638 -0.00637 3.07710 A24 3.08591 0.00089 0.00000 -0.00629 -0.00628 3.07963 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 A26 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14163 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 2.11336 -0.00001 0.00000 -0.00001 -0.00001 2.11334 D3 -2.11333 0.00001 0.00000 -0.00000 -0.00000 -2.11333 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02825 -0.00001 0.00000 0.00000 0.00000 -1.02825 D6 1.02825 0.00001 0.00000 0.00002 0.00002 1.02826 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.11333 -0.00001 0.00000 -0.00000 -0.00000 2.11333 D13 -2.11336 0.00001 0.00000 0.00001 0.00001 -2.11335 D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D15 -1.02825 -0.00001 0.00000 -0.00002 -0.00002 -1.02826 D16 1.02825 0.00001 0.00000 -0.00000 -0.00000 1.02825 D17 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00010 -0.00000 0.00000 0.00000 0.00000 -0.00010 D22 -0.00012 0.00000 0.00000 0.00002 0.00002 -0.00010 Item Value Threshold Converged? Maximum Force 0.003212 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.034387 0.001800 NO RMS Displacement 0.009389 0.001200 NO Predicted change in Energy=-1.828278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.160936 0.000009 -1.466261 2 6 0 0.162172 0.000005 5.165873 3 6 0 0.135360 0.000009 6.668174 4 1 0 -0.894560 0.000054 7.014401 5 1 0 0.658927 -0.879591 7.047404 6 1 0 0.659003 0.879563 7.047402 7 8 0 -0.800712 0.000039 4.441449 8 8 0 1.430366 -0.000041 4.687167 9 1 0 1.370377 -0.000041 3.718316 10 6 0 -0.137635 0.000008 -2.968624 11 1 0 0.891474 0.000043 -3.317256 12 1 0 -0.662094 -0.879587 -3.346629 13 1 0 -0.662153 0.879568 -3.346629 14 8 0 0.803638 0.000048 -0.744094 15 8 0 -1.428013 -0.000043 -0.984605 16 1 0 -1.365795 -0.000043 -0.015892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.639999 0.000000 3 C 8.139829 1.502540 0.000000 4 H 8.512334 2.129258 1.086558 0.000000 5 H 8.598160 2.135559 1.091619 1.785549 0.000000 6 H 8.598160 2.135560 1.091619 1.785549 1.759154 7 O 5.942251 1.204962 2.415478 2.574664 3.113727 8 O 6.355857 1.355535 2.366733 3.289574 2.634282 9 H 5.405992 1.885519 3.197957 3.999265 3.516048 10 C 1.502544 8.140019 9.640664 10.011680 10.086080 11 H 2.129261 8.514421 10.014016 10.484897 10.404518 12 H 2.135564 8.597429 10.084934 10.400902 10.477643 13 H 2.135563 8.597432 10.084936 10.400890 10.624303 14 O 1.204960 5.944677 7.442332 7.942174 7.842330 15 O 1.355535 6.352721 7.810836 8.016775 8.345183 16 H 1.885538 5.402348 6.850562 7.046069 7.400219 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634276 2.244568 0.000000 9 H 3.516045 2.288350 0.970707 0.000000 10 C 10.086080 7.439680 7.814714 6.854871 0.000000 11 H 10.404505 7.941095 8.022543 7.051852 1.086559 12 H 10.624301 7.838821 8.348285 7.403917 1.091619 13 H 10.477659 7.838809 8.348307 7.403941 1.091619 14 O 7.842313 5.428056 5.467301 4.498254 2.415477 15 O 8.345207 5.462194 6.351325 5.472518 2.366729 16 H 7.400245 4.493018 5.471497 4.629357 3.197968 11 12 13 14 15 11 H 0.000000 12 H 1.785549 0.000000 13 H 1.785549 1.759154 0.000000 14 O 2.574661 3.113730 3.113726 0.000000 15 O 3.289571 2.634271 2.634277 2.244574 0.000000 16 H 3.999283 3.516049 3.516054 2.288387 0.970709 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6290309 0.3429245 0.3245276 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 322.5619120166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.62D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001862 0.000005 0.000001 Rot= 1.000000 -0.000000 -0.000271 -0.000001 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341859176 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039712 -0.000000232 0.000751896 2 6 -0.000040489 0.000000236 -0.000752012 3 6 0.000000054 -0.000000060 -0.000000979 4 1 0.000000064 -0.000000006 0.000000005 5 1 0.000000118 0.000000000 0.000000060 6 1 0.000000113 -0.000000003 0.000000014 7 8 0.000006395 -0.000000125 0.000022992 8 8 0.000000126 -0.000000109 -0.000000562 9 1 0.000003404 0.000000067 0.000022229 10 6 0.000000037 0.000000139 0.000000962 11 1 -0.000000062 0.000000008 -0.000000034 12 1 -0.000000108 0.000000004 0.000000004 13 1 -0.000000116 -0.000000003 -0.000000066 14 8 -0.000006167 0.000000001 -0.000023338 15 8 0.000000139 -0.000000063 0.000000502 16 1 -0.000003221 0.000000145 -0.000021674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000752012 RMS 0.000153855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544906 RMS 0.000079129 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 99 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1745D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00547 0.00744 0.00744 0.01669 0.02743 Eigenvalues --- 0.02787 0.03139 0.03584 0.03799 0.03961 Eigenvalues --- 0.07108 0.07328 0.07449 0.07453 0.07552 Eigenvalues --- 0.07588 0.11678 0.11860 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23876 0.26788 0.30471 0.33056 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42036 0.45078 0.53363 0.62325 0.86504 Eigenvalues --- 0.899071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.47313272D-03 Quartic linear search produced a step of 0.00574. Iteration 1 RMS(Cart)= 0.00017399 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.54778 -0.00054 0.00000 0.00000 0.00000 12.54778 R2 2.83940 -0.00000 -0.00000 0.00001 0.00001 2.83941 R3 2.27704 -0.00007 -0.00004 0.00000 -0.00004 2.27701 R4 2.56159 -0.00003 -0.00002 0.00000 -0.00002 2.56157 R5 2.83939 -0.00000 -0.00000 0.00001 0.00001 2.83940 R6 2.27705 -0.00007 -0.00004 0.00000 -0.00004 2.27701 R7 2.56159 -0.00003 -0.00002 0.00000 -0.00002 2.56157 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.49057 -0.00008 0.00026 0.00013 0.00039 8.49097 R12 1.83437 -0.00010 -0.00006 0.00001 -0.00005 1.83432 R13 8.50047 -0.00008 0.00027 0.00014 0.00041 8.50088 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83437 -0.00010 -0.00006 0.00001 -0.00005 1.83433 A1 2.19795 -0.00006 -0.00004 -0.00001 -0.00005 2.19790 A2 1.94957 -0.00006 -0.00004 -0.00001 -0.00004 1.94952 A3 2.13567 0.00012 0.00007 0.00002 0.00009 2.13576 A4 2.19795 -0.00006 -0.00004 -0.00001 -0.00005 2.19791 A5 1.94958 -0.00006 -0.00004 -0.00001 -0.00004 1.94953 A6 2.13566 0.00012 0.00007 0.00002 0.00009 2.13575 A7 1.91294 -0.00000 -0.00000 0.00000 0.00000 1.91294 A8 1.91642 0.00000 -0.00000 0.00001 0.00001 1.91643 A9 1.91642 0.00000 0.00000 0.00000 0.00000 1.91643 A10 1.92193 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A11 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A12 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A13 2.34190 0.00001 0.00000 0.00015 0.00015 2.34206 A14 1.86989 -0.00007 -0.00004 0.00002 -0.00002 1.86987 A15 1.91294 0.00000 -0.00000 0.00000 0.00000 1.91294 A16 1.91642 -0.00000 0.00000 0.00000 0.00000 1.91643 A17 1.91642 0.00000 -0.00000 0.00001 0.00001 1.91643 A18 1.92193 0.00000 0.00000 -0.00000 -0.00000 1.92192 A19 1.92192 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A20 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A21 2.33978 0.00001 0.00000 0.00015 0.00015 2.33994 A22 1.86992 -0.00007 -0.00004 0.00001 -0.00002 1.86989 A23 3.07710 -0.00006 -0.00004 -0.00019 -0.00023 3.07688 A24 3.07963 -0.00006 -0.00004 -0.00018 -0.00022 3.07941 A25 3.14157 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14163 -0.00000 -0.00000 0.00001 0.00001 3.14164 D1 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11334 0.00000 -0.00000 0.00001 0.00001 2.11335 D3 -2.11333 0.00000 -0.00000 0.00001 0.00001 -2.11333 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02825 -0.00000 0.00000 -0.00001 -0.00001 -1.02826 D6 1.02826 -0.00000 0.00000 -0.00001 -0.00001 1.02825 D7 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00004 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11333 -0.00000 -0.00000 -0.00001 -0.00001 2.11333 D13 -2.11335 -0.00000 0.00000 -0.00001 -0.00001 -2.11335 D14 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02826 0.00000 -0.00000 0.00001 0.00001 -1.02825 D16 1.02825 0.00000 -0.00000 0.00001 0.00001 1.02825 D17 -3.14156 0.00000 -0.00000 0.00001 0.00001 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D22 -0.00010 0.00000 0.00000 -0.00001 -0.00001 -0.00011 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-8.649337D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.64 -DE/DX = -0.0005 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.205 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3555 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.205 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3555 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.493 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9707 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.4983 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9707 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9332 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.702 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3648 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9335 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7025 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.364 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6035 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8029 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8029 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1182 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1182 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3664 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.1811 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.137 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6035 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.803 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8029 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1182 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1182 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3664 -DE/DX = 0.0 ! ! A21 A(1,14,9) 134.0598 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1385 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.3051 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4497 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.999 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0021 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0003 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0857 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.085 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0004 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9142 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9151 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9979 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.002 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0002 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.085 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0858 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0004 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9151 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9142 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9983 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0055 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00938785 RMS(Int)= 0.00364786 Iteration 2 RMS(Cart)= 0.00003028 RMS(Int)= 0.00364784 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00364784 Iteration 1 RMS(Cart)= 0.00252168 RMS(Int)= 0.00098247 Iteration 2 RMS(Cart)= 0.00067880 RMS(Int)= 0.00107484 Iteration 3 RMS(Cart)= 0.00018286 RMS(Int)= 0.00112759 Iteration 4 RMS(Cart)= 0.00004927 RMS(Int)= 0.00114345 Iteration 5 RMS(Cart)= 0.00001328 RMS(Int)= 0.00114783 Iteration 6 RMS(Cart)= 0.00000358 RMS(Int)= 0.00114902 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00114934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.157663 -0.000002 -1.481438 2 6 0 0.158891 0.000013 5.181045 3 6 0 0.137072 0.000012 6.683435 4 1 0 -0.891692 0.000057 7.033086 5 1 0 0.661894 -0.879588 7.060927 6 1 0 0.661974 0.879563 7.060928 7 8 0 -0.804707 0.000044 4.451721 8 8 0 1.424080 -0.000045 4.689645 9 1 0 1.360906 -0.000051 3.715488 10 6 0 -0.139345 0.000012 -2.983878 11 1 0 0.888601 0.000053 -3.335925 12 1 0 -0.665053 -0.879580 -3.360154 13 1 0 -0.665117 0.879571 -3.360140 14 8 0 0.807623 0.000041 -0.754376 15 8 0 -1.421720 -0.000050 -0.987095 16 1 0 -1.356325 -0.000050 -0.013075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.669999 0.000000 3 C 8.170191 1.502548 0.000000 4 H 8.546105 2.129267 1.086559 0.000000 5 H 8.626549 2.135571 1.091620 1.785547 0.000000 6 H 8.626555 2.135570 1.091620 1.785548 1.759151 7 O 5.968336 1.208485 2.422292 2.582830 3.119716 8 O 6.370571 1.357268 2.373097 3.294619 2.641496 9 H 5.414249 1.895441 3.210371 4.010068 3.529046 10 C 1.502552 8.170368 9.671264 10.045177 10.115028 11 H 2.129270 8.548173 10.047506 10.520733 10.436460 12 H 2.135574 8.625813 10.113890 10.432859 10.505224 13 H 2.135575 8.625802 10.113879 10.432834 10.651491 14 O 1.208468 5.970769 7.467977 7.970711 7.866000 15 O 1.357282 6.367440 7.827316 8.037676 8.359767 16 H 1.895489 5.410616 6.861012 7.061463 7.408664 6 7 8 9 10 6 H 0.000000 7 O 3.119723 0.000000 8 O 2.641496 2.241450 0.000000 9 H 3.529050 2.287338 0.976203 0.000000 10 C 10.115031 7.465309 7.831171 6.865294 0.000000 11 H 10.436448 7.969612 8.043414 7.067213 1.086559 12 H 10.651504 7.862482 8.362853 7.412340 1.091620 13 H 10.505229 7.862457 8.362865 7.412356 1.091620 14 O 7.865987 5.450051 5.478812 4.503977 2.422277 15 O 8.359795 5.473703 6.350114 5.464183 2.373105 16 H 7.408695 4.498742 5.463169 4.613624 3.210406 11 12 13 14 15 11 H 0.000000 12 H 1.785548 0.000000 13 H 1.785547 1.759151 0.000000 14 O 2.582818 3.119709 3.119703 0.000000 15 O 3.294629 2.641500 2.641500 2.241456 0.000000 16 H 4.010115 3.529074 3.529072 2.287399 0.976213 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6440809 0.3408750 0.3227409 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 321.9835143506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.64D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001611 -0.000005 -0.000004 Rot= 1.000000 0.000000 0.000231 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341636456 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127000 0.000002358 0.008221768 2 6 -0.002131248 -0.000002067 -0.008232869 3 6 0.000142640 0.000000643 -0.000699487 4 1 -0.000015486 0.000000071 -0.000092920 5 1 -0.000004700 -0.000014979 -0.000070500 6 1 -0.000004698 0.000015078 -0.000070049 7 8 0.002574323 0.000000598 0.004941289 8 8 0.000198672 0.000000408 -0.002088707 9 1 -0.000780179 0.000000248 0.005607979 10 6 -0.000142794 -0.000000632 0.000699478 11 1 0.000015788 -0.000000073 0.000093083 12 1 0.000004864 -0.000014997 0.000069932 13 1 0.000004860 0.000014890 0.000070405 14 8 -0.002569433 -0.000000964 -0.004923349 15 8 -0.000188774 -0.000000697 0.002091736 16 1 0.000769164 0.000000115 -0.005617789 ------------------------------------------------------------------- Cartesian Forces: Max 0.008232869 RMS 0.002416993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005213253 RMS 0.001211334 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00542 0.00744 0.00744 0.01663 0.02733 Eigenvalues --- 0.02784 0.03129 0.03583 0.03795 0.03960 Eigenvalues --- 0.07094 0.07314 0.07448 0.07453 0.07552 Eigenvalues --- 0.07586 0.11674 0.11860 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22451 Eigenvalues --- 0.23870 0.26782 0.30470 0.33055 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42051 0.45074 0.53335 0.62335 0.86459 Eigenvalues --- 0.899081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63503925D-04 EMin= 5.42337059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00938599 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00003165 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Iteration 1 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.60447 -0.00521 0.00000 0.00000 0.00000 12.60447 R2 2.83941 -0.00093 0.00000 -0.00001 -0.00001 2.83940 R3 2.28367 -0.00357 0.00000 -0.00668 -0.00668 2.27700 R4 2.56489 -0.00111 0.00000 -0.00323 -0.00323 2.56166 R5 2.83940 -0.00093 0.00000 -0.00001 -0.00001 2.83940 R6 2.28371 -0.00358 0.00000 -0.00671 -0.00671 2.27700 R7 2.56486 -0.00111 0.00000 -0.00321 -0.00320 2.56166 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.50139 0.00225 0.00000 0.04615 0.04616 8.54755 R12 1.84476 -0.00329 0.00000 -0.01042 -0.01041 1.83434 R13 8.51128 0.00225 0.00000 0.04645 0.04646 8.55774 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84478 -0.00330 0.00000 -0.01044 -0.01043 1.83435 A1 2.20416 -0.00025 0.00000 -0.00618 -0.00617 2.19799 A2 1.95578 -0.00050 0.00000 -0.00625 -0.00624 1.94953 A3 2.12325 0.00075 0.00000 0.01243 0.01241 2.13567 A4 2.20416 -0.00026 0.00000 -0.00618 -0.00617 2.19799 A5 1.95579 -0.00049 0.00000 -0.00625 -0.00624 1.94954 A6 2.12324 0.00075 0.00000 0.01243 0.01241 2.13565 A7 1.91294 -0.00011 0.00000 -0.00001 -0.00001 1.91293 A8 1.91643 -0.00006 0.00000 -0.00000 -0.00000 1.91643 A9 1.91643 -0.00006 0.00000 0.00000 0.00000 1.91643 A10 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A11 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A12 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A13 2.34161 -0.00050 0.00000 0.00068 0.00067 2.34228 A14 1.87650 -0.00115 0.00000 -0.00674 -0.00673 1.86977 A15 1.91294 -0.00011 0.00000 -0.00001 -0.00001 1.91293 A16 1.91643 -0.00006 0.00000 0.00000 0.00000 1.91643 A17 1.91643 -0.00006 0.00000 -0.00000 -0.00000 1.91643 A18 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A19 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A20 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A21 2.33950 -0.00050 0.00000 0.00060 0.00060 2.34010 A22 1.87655 -0.00115 0.00000 -0.00675 -0.00675 1.86980 A23 3.08320 0.00090 0.00000 -0.00636 -0.00636 3.07684 A24 3.08571 0.00090 0.00000 -0.00627 -0.00627 3.07944 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14164 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.11335 -0.00001 0.00000 -0.00001 -0.00001 2.11334 D3 -2.11333 0.00001 0.00000 -0.00000 -0.00000 -2.11333 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02826 -0.00001 0.00000 0.00000 0.00000 -1.02825 D6 1.02825 0.00001 0.00000 0.00001 0.00001 1.02827 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.11333 -0.00001 0.00000 0.00000 -0.00000 2.11333 D13 -2.11335 0.00001 0.00000 0.00001 0.00001 -2.11334 D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 -1.02825 -0.00001 0.00000 -0.00002 -0.00002 -1.02827 D16 1.02825 0.00001 0.00000 -0.00000 -0.00000 1.02825 D17 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14156 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00009 -0.00000 0.00000 0.00000 0.00000 -0.00009 D22 -0.00011 0.00000 0.00000 0.00002 0.00002 -0.00009 Item Value Threshold Converged? Maximum Force 0.003210 0.000450 NO RMS Force 0.000953 0.000300 NO Maximum Displacement 0.034388 0.001800 NO RMS Displacement 0.009390 0.001200 NO Predicted change in Energy=-1.826959D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162556 0.000008 -1.481204 2 6 0 0.163830 0.000005 5.180805 3 6 0 0.136533 0.000007 6.683101 4 1 0 -0.893502 0.000049 7.028987 5 1 0 0.659975 -0.879593 7.062503 6 1 0 0.660047 0.879563 7.062504 7 8 0 -0.798773 0.000037 4.456050 8 8 0 1.432229 -0.000036 4.702537 9 1 0 1.372470 -0.000035 3.733685 10 6 0 -0.138873 0.000007 -2.983565 11 1 0 0.890327 0.000039 -3.331928 12 1 0 -0.663234 -0.879588 -3.361708 13 1 0 -0.663289 0.879568 -3.361710 14 8 0 0.801789 0.000044 -0.758773 15 8 0 -1.429805 -0.000038 -0.999898 16 1 0 -1.367749 -0.000037 -0.031189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.669999 0.000000 3 C 8.169782 1.502544 0.000000 4 H 8.541524 2.129255 1.086558 0.000000 5 H 8.628163 2.135566 1.091619 1.785548 0.000000 6 H 8.628166 2.135567 1.091619 1.785548 1.759156 7 O 5.971245 1.204937 2.415482 2.574680 3.113726 8 O 6.386078 1.355572 2.366741 3.289588 2.634281 9 H 5.436118 1.885461 3.197904 3.999204 3.516006 10 C 1.502547 8.169979 9.670588 10.040949 10.116093 11 H 2.129258 8.543676 10.043356 10.513353 10.434127 12 H 2.135570 8.627412 10.114914 10.430403 10.507857 13 H 2.135570 8.627416 10.114917 10.430394 10.654102 14 O 1.204935 5.973741 7.471550 7.970145 7.871864 15 O 1.355572 6.382849 7.841039 8.046777 8.375148 16 H 1.885480 5.432368 6.880738 7.076086 7.430058 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634275 2.244577 0.000000 9 H 3.516002 2.288254 0.970693 0.000000 10 C 10.116096 7.468825 7.845032 6.885174 0.000000 11 H 10.434117 7.969044 8.052719 7.082044 1.086559 12 H 10.654101 7.868256 8.378342 7.433862 1.091619 13 H 10.507875 7.868246 8.378363 7.433885 1.091619 14 O 7.871850 5.454923 5.497578 4.528561 2.415480 15 O 8.375172 5.492320 6.380361 5.500869 2.366736 16 H 7.430083 4.523168 5.499822 4.656510 3.197915 11 12 13 14 15 11 H 0.000000 12 H 1.785548 0.000000 13 H 1.785548 1.759156 0.000000 14 O 2.574677 3.113730 3.113726 0.000000 15 O 3.289585 2.634271 2.634275 2.244583 0.000000 16 H 3.999223 3.516007 3.516011 2.288291 0.970694 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6287991 0.3401040 0.3219998 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 322.2003186444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.66D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001857 0.000005 0.000001 Rot= 1.000000 -0.000000 -0.000270 -0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341819646 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038754 -0.000000270 0.000729698 2 6 -0.000039540 0.000000250 -0.000729822 3 6 0.000000044 -0.000000071 -0.000000991 4 1 0.000000060 -0.000000007 0.000000008 5 1 0.000000115 0.000000000 0.000000064 6 1 0.000000109 -0.000000003 0.000000013 7 8 0.000006318 -0.000000120 0.000022935 8 8 0.000000169 -0.000000095 -0.000000667 9 1 0.000003275 0.000000047 0.000022187 10 6 0.000000047 0.000000134 0.000000974 11 1 -0.000000059 0.000000009 -0.000000034 12 1 -0.000000106 0.000000005 0.000000003 13 1 -0.000000112 -0.000000001 -0.000000070 14 8 -0.000006087 0.000000029 -0.000023287 15 8 0.000000106 -0.000000022 0.000000612 16 1 -0.000003092 0.000000114 -0.000021622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729822 RMS 0.000149324 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528730 RMS 0.000076779 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 100 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.25D-02 DXNew= 3.8590D-01 2.1737D-01 Trust test= 1.00D+00 RLast= 7.25D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.00744 0.00744 0.01667 0.02743 Eigenvalues --- 0.02788 0.03138 0.03584 0.03799 0.03961 Eigenvalues --- 0.07115 0.07333 0.07449 0.07453 0.07552 Eigenvalues --- 0.07590 0.11680 0.11861 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23879 0.26790 0.30472 0.33056 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42036 0.45078 0.53370 0.62328 0.86503 Eigenvalues --- 0.899111000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.45224725D-03 Quartic linear search produced a step of 0.00570. Iteration 1 RMS(Cart)= 0.00017079 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.60447 -0.00053 0.00000 0.00000 0.00000 12.60447 R2 2.83940 -0.00000 -0.00000 0.00001 0.00001 2.83942 R3 2.27700 -0.00007 -0.00004 0.00000 -0.00004 2.27696 R4 2.56166 -0.00003 -0.00002 0.00000 -0.00002 2.56164 R5 2.83940 -0.00000 -0.00000 0.00001 0.00001 2.83941 R6 2.27700 -0.00007 -0.00004 0.00000 -0.00004 2.27697 R7 2.56166 -0.00003 -0.00002 0.00000 -0.00002 2.56164 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.54755 -0.00008 0.00026 0.00013 0.00039 8.54794 R12 1.83434 -0.00010 -0.00006 0.00001 -0.00005 1.83429 R13 8.55774 -0.00008 0.00026 0.00014 0.00040 8.55814 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83435 -0.00010 -0.00006 0.00001 -0.00005 1.83430 A1 2.19799 -0.00006 -0.00004 -0.00001 -0.00005 2.19794 A2 1.94953 -0.00006 -0.00004 -0.00001 -0.00004 1.94949 A3 2.13567 0.00012 0.00007 0.00002 0.00009 2.13576 A4 2.19799 -0.00006 -0.00004 -0.00001 -0.00005 2.19794 A5 1.94954 -0.00006 -0.00004 -0.00001 -0.00004 1.94950 A6 2.13565 0.00012 0.00007 0.00002 0.00009 2.13574 A7 1.91293 -0.00000 -0.00000 0.00000 0.00000 1.91294 A8 1.91643 0.00000 -0.00000 0.00001 0.00001 1.91643 A9 1.91643 0.00000 0.00000 0.00000 0.00000 1.91643 A10 1.92192 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A11 1.92192 0.00000 0.00000 -0.00000 -0.00000 1.92192 A12 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A13 2.34228 0.00001 0.00000 0.00015 0.00015 2.34243 A14 1.86977 -0.00006 -0.00004 0.00002 -0.00002 1.86975 A15 1.91293 0.00000 -0.00000 0.00000 0.00000 1.91294 A16 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91643 A17 1.91643 0.00000 -0.00000 0.00001 0.00001 1.91643 A18 1.92192 0.00000 0.00000 -0.00000 -0.00000 1.92192 A19 1.92192 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A20 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87389 A21 2.34010 0.00001 0.00000 0.00015 0.00015 2.34025 A22 1.86980 -0.00006 -0.00004 0.00001 -0.00002 1.86978 A23 3.07684 -0.00006 -0.00004 -0.00019 -0.00022 3.07662 A24 3.07944 -0.00006 -0.00004 -0.00018 -0.00021 3.07923 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 A26 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14163 D1 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11334 0.00000 -0.00000 0.00001 0.00001 2.11335 D3 -2.11333 0.00000 -0.00000 0.00001 0.00001 -2.11332 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02825 -0.00000 0.00000 -0.00001 -0.00001 -1.02826 D6 1.02827 -0.00000 0.00000 -0.00001 -0.00001 1.02826 D7 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00004 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11333 -0.00000 -0.00000 -0.00001 -0.00001 2.11332 D13 -2.11334 -0.00000 0.00000 -0.00001 -0.00001 -2.11335 D14 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02827 0.00000 -0.00000 0.00001 0.00001 -1.02826 D16 1.02825 0.00000 -0.00000 0.00001 0.00001 1.02826 D17 -3.14156 0.00000 -0.00000 0.00001 0.00001 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00009 D22 -0.00009 0.00000 0.00000 -0.00001 -0.00001 -0.00010 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000568 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-8.454661D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.67 -DE/DX = -0.0005 ! ! R2 R(1,10) 1.5025 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2049 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3556 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2049 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3556 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.5232 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9707 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.5286 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9707 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9353 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.7001 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3646 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9355 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.7006 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3638 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.603 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8032 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8032 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.1181 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1182 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3665 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.203 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1301 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.603 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8033 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8032 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.1181 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.1181 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3665 -DE/DX = 0.0 ! ! A21 A(1,14,9) 134.078 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1316 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.29 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4389 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9992 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0018 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0002 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.0854 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0848 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0003 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9146 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9153 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9981 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0018 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0002 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) -0.0001 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0847 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0856 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0005 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9154 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9144 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9984 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0017 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) -0.0001 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0051 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00939813 RMS(Int)= 0.00364719 Iteration 2 RMS(Cart)= 0.00003046 RMS(Int)= 0.00364717 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00364717 Iteration 1 RMS(Cart)= 0.00252347 RMS(Int)= 0.00098194 Iteration 2 RMS(Cart)= 0.00067903 RMS(Int)= 0.00107424 Iteration 3 RMS(Cart)= 0.00018286 RMS(Int)= 0.00112692 Iteration 4 RMS(Cart)= 0.00004925 RMS(Int)= 0.00114276 Iteration 5 RMS(Cart)= 0.00001327 RMS(Int)= 0.00114713 Iteration 6 RMS(Cart)= 0.00000357 RMS(Int)= 0.00114832 Iteration 7 RMS(Cart)= 0.00000096 RMS(Int)= 0.00114864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.159269 -0.000002 -1.496383 2 6 0 0.160536 0.000013 5.195979 3 6 0 0.138262 0.000010 6.698366 4 1 0 -0.890610 0.000052 7.047696 5 1 0 0.662968 -0.879590 7.076020 6 1 0 0.663042 0.879563 7.076024 7 8 0 -0.802797 0.000042 4.466345 8 8 0 1.425921 -0.000040 4.704992 9 1 0 1.362959 -0.000044 3.730839 10 6 0 -0.140600 0.000010 -2.998823 11 1 0 0.887431 0.000048 -3.350621 12 1 0 -0.666218 -0.879581 -3.375225 13 1 0 -0.666278 0.879571 -3.375214 14 8 0 0.805802 0.000037 -0.769079 15 8 0 -1.423489 -0.000045 -1.002367 16 1 0 -1.358240 -0.000044 -0.028354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.699999 0.000000 3 C 8.200149 1.502552 0.000000 4 H 8.575322 2.129264 1.086559 0.000000 5 H 8.656550 2.135578 1.091620 1.785546 0.000000 6 H 8.656558 2.135577 1.091620 1.785547 1.759152 7 O 5.997354 1.208461 2.422294 2.582844 3.119715 8 O 6.400772 1.357301 2.373100 3.294628 2.641492 9 H 5.444358 1.895377 3.210311 4.010002 3.528998 10 C 1.502555 8.200333 9.701197 10.074475 10.145042 11 H 2.129267 8.577455 10.076874 10.549238 10.466088 12 H 2.135581 8.655793 10.143870 10.462380 10.535429 13 H 2.135582 8.655784 10.143861 10.462358 10.681284 14 O 1.208443 5.999857 7.497222 7.998736 7.895551 15 O 1.357316 6.397549 7.857503 8.067681 8.389711 16 H 1.895427 5.440619 6.891174 7.091485 7.438482 6 7 8 9 10 6 H 0.000000 7 O 3.119722 0.000000 8 O 2.641491 2.241459 0.000000 9 H 3.529001 2.287240 0.976186 0.000000 10 C 10.145047 7.494480 7.861473 6.895581 0.000000 11 H 10.466079 7.997613 8.073591 7.097408 1.086559 12 H 10.681298 7.891933 8.392887 7.442264 1.091620 13 H 10.535438 7.891910 8.392898 7.442279 1.091620 14 O 7.895542 5.476975 5.509083 4.534279 2.422279 15 O 8.389739 5.503823 6.379114 5.492498 2.373108 16 H 7.438513 4.528889 5.491459 4.640738 3.210348 11 12 13 14 15 11 H 0.000000 12 H 1.785547 0.000000 13 H 1.785546 1.759153 0.000000 14 O 2.582832 3.119707 3.119702 0.000000 15 O 3.294639 2.641496 2.641495 2.241465 0.000000 16 H 4.010049 3.529027 3.529023 2.287302 0.976196 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6438575 0.3380800 0.3202336 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 321.6239440719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.68D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= 0.001615 -0.000005 -0.000005 Rot= 1.000000 0.000000 0.000231 0.000001 Ang= 0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341598282 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002127052 0.000002296 0.008199076 2 6 -0.002131408 -0.000002015 -0.008210502 3 6 0.000142546 0.000000624 -0.000699278 4 1 -0.000015432 0.000000070 -0.000092855 5 1 -0.000004679 -0.000014983 -0.000070467 6 1 -0.000004678 0.000015081 -0.000070027 7 8 0.002574322 0.000000591 0.004942806 8 8 0.000200908 0.000000413 -0.002088679 9 1 -0.000781736 0.000000218 0.005605586 10 6 -0.000142707 -0.000000626 0.000699269 11 1 0.000015743 -0.000000070 0.000093025 12 1 0.000004847 -0.000014996 0.000069907 13 1 0.000004845 0.000014895 0.000070369 14 8 -0.002569307 -0.000000925 -0.004924333 15 8 -0.000190730 -0.000000658 0.002091783 16 1 0.000770412 0.000000085 -0.005615679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008210502 RMS 0.002413713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005195036 RMS 0.001209738 Search for a local minimum. Step number 1 out of a maximum of 75 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00540 0.00744 0.00744 0.01661 0.02733 Eigenvalues --- 0.02785 0.03128 0.03583 0.03795 0.03959 Eigenvalues --- 0.07101 0.07320 0.07449 0.07453 0.07552 Eigenvalues --- 0.07587 0.11676 0.11861 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16727 0.22451 Eigenvalues --- 0.23873 0.26784 0.30470 0.33055 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42051 0.45074 0.53342 0.62338 0.86458 Eigenvalues --- 0.899121000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63244773D-04 EMin= 5.40257536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00938739 RMS(Int)= 0.00002370 Iteration 2 RMS(Cart)= 0.00003163 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.66116 -0.00520 0.00000 0.00000 0.00000 12.66116 R2 2.83942 -0.00093 0.00000 -0.00001 -0.00001 2.83941 R3 2.28363 -0.00357 0.00000 -0.00668 -0.00668 2.27695 R4 2.56495 -0.00111 0.00000 -0.00323 -0.00323 2.56173 R5 2.83941 -0.00093 0.00000 -0.00001 -0.00001 2.83940 R6 2.28366 -0.00358 0.00000 -0.00671 -0.00671 2.27695 R7 2.56493 -0.00111 0.00000 -0.00320 -0.00320 2.56173 R8 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R10 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R11 8.55836 0.00225 0.00000 0.04613 0.04614 8.60450 R12 1.84472 -0.00329 0.00000 -0.01042 -0.01041 1.83432 R13 8.56854 0.00225 0.00000 0.04643 0.04644 8.61499 R14 2.05330 -0.00002 0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R16 2.06286 -0.00001 0.00000 -0.00000 -0.00000 2.06286 R17 1.84474 -0.00329 0.00000 -0.01043 -0.01042 1.83432 A1 2.20419 -0.00025 0.00000 -0.00617 -0.00617 2.19802 A2 1.95574 -0.00049 0.00000 -0.00625 -0.00624 1.94950 A3 2.12325 0.00075 0.00000 0.01242 0.01241 2.13566 A4 2.20420 -0.00025 0.00000 -0.00618 -0.00617 2.19803 A5 1.95575 -0.00049 0.00000 -0.00625 -0.00624 1.94951 A6 2.12324 0.00075 0.00000 0.01242 0.01241 2.13565 A7 1.91294 -0.00011 0.00000 -0.00001 -0.00001 1.91293 A8 1.91643 -0.00006 0.00000 -0.00000 -0.00000 1.91643 A9 1.91643 -0.00006 0.00000 0.00000 0.00000 1.91643 A10 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A11 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A12 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A13 2.34197 -0.00050 0.00000 0.00066 0.00066 2.34264 A14 1.87638 -0.00115 0.00000 -0.00674 -0.00673 1.86966 A15 1.91294 -0.00011 0.00000 -0.00001 -0.00001 1.91292 A16 1.91643 -0.00006 0.00000 0.00000 0.00000 1.91643 A17 1.91643 -0.00006 0.00000 -0.00000 -0.00000 1.91643 A18 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A19 1.92192 0.00008 0.00000 0.00000 0.00000 1.92192 A20 1.87389 0.00008 0.00000 0.00001 0.00001 1.87390 A21 2.33980 -0.00050 0.00000 0.00059 0.00059 2.34039 A22 1.87643 -0.00114 0.00000 -0.00675 -0.00675 1.86968 A23 3.08295 0.00090 0.00000 -0.00635 -0.00634 3.07661 A24 3.08553 0.00090 0.00000 -0.00626 -0.00625 3.07928 A25 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 A26 3.14163 -0.00000 0.00000 -0.00001 -0.00001 3.14162 D1 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.11335 -0.00001 0.00000 -0.00001 -0.00001 2.11333 D3 -2.11332 0.00001 0.00000 -0.00000 -0.00000 -2.11333 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 -1.02826 -0.00001 0.00000 0.00000 0.00000 -1.02826 D6 1.02826 0.00001 0.00000 0.00001 0.00001 1.02827 D7 -3.14157 0.00000 0.00000 0.00001 0.00001 -3.14156 D8 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D9 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D11 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 D12 2.11332 -0.00001 0.00000 0.00000 0.00000 2.11332 D13 -2.11335 0.00001 0.00000 0.00001 0.00001 -2.11334 D14 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D15 -1.02826 -0.00001 0.00000 -0.00001 -0.00001 -1.02827 D16 1.02826 0.00001 0.00000 -0.00000 -0.00000 1.02825 D17 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D18 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003 D19 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D21 -0.00009 -0.00000 0.00000 0.00001 0.00001 -0.00008 D22 -0.00010 0.00000 0.00000 0.00002 0.00002 -0.00008 Item Value Threshold Converged? Maximum Force 0.003208 0.000450 NO RMS Force 0.000954 0.000300 NO Maximum Displacement 0.034389 0.001800 NO RMS Displacement 0.009391 0.001200 NO Predicted change in Energy=-1.825654D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164159 0.000008 -1.496149 2 6 0 0.165472 0.000006 5.195737 3 6 0 0.137711 0.000004 6.698028 4 1 0 -0.892433 0.000041 7.043587 5 1 0 0.661034 -0.879595 7.077595 6 1 0 0.661099 0.879563 7.077599 7 8 0 -0.796861 0.000035 4.470666 8 8 0 1.434068 -0.000029 4.717888 9 1 0 1.374525 -0.000026 3.749037 10 6 0 -0.140117 0.000004 -2.998507 11 1 0 0.889169 0.000032 -3.346615 12 1 0 -0.664386 -0.879590 -3.376779 13 1 0 -0.664434 0.879568 -3.376783 14 8 0 0.799967 0.000039 -0.773468 15 8 0 -1.431572 -0.000031 -1.015172 16 1 0 -1.369665 -0.000029 -0.046468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.699999 0.000000 3 C 8.199735 1.502547 0.000000 4 H 8.570733 2.129252 1.086558 0.000000 5 H 8.658160 2.135572 1.091619 1.785547 0.000000 6 H 8.658165 2.135573 1.091619 1.785547 1.759158 7 O 6.000266 1.204912 2.415485 2.574695 3.113725 8 O 6.416275 1.355609 2.366748 3.289603 2.634281 9 H 5.466216 1.885404 3.197852 3.999145 3.515965 10 C 1.502551 8.199940 9.700515 10.070235 10.146102 11 H 2.129255 8.572952 10.072712 10.541840 10.463744 12 H 2.135577 8.657389 10.144889 10.459913 10.538058 13 H 2.135576 8.657394 10.144894 10.459907 10.683892 14 O 1.204910 6.002832 7.500789 7.998160 7.901408 15 O 1.355609 6.412951 7.871220 8.076773 8.405089 16 H 1.885423 5.462358 6.910890 7.106098 7.459869 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634275 2.244585 0.000000 9 H 3.515961 2.288157 0.970679 0.000000 10 C 10.146108 7.497990 7.875329 6.915453 0.000000 11 H 10.463739 7.997035 8.082890 7.112232 1.086559 12 H 10.683892 7.897701 8.408375 7.463782 1.091619 13 H 10.538081 7.897694 8.408394 7.463802 1.091619 14 O 7.901399 5.481861 5.527845 4.558856 2.415483 15 O 8.405112 5.522434 6.409358 5.529183 2.366743 16 H 7.459894 4.553306 5.528110 4.683635 3.197863 11 12 13 14 15 11 H 0.000000 12 H 1.785547 0.000000 13 H 1.785547 1.759158 0.000000 14 O 2.574693 3.113729 3.113726 0.000000 15 O 3.289600 2.634271 2.634275 2.244591 0.000000 16 H 3.999163 3.515967 3.515970 2.288195 0.970681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6285788 0.3373178 0.3195005 Standard basis: 6-311+G(2d,p) (5D, 7F) 264 basis functions, 400 primitive gaussians, 280 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 321.8420530498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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 off. One-electron integrals computed using PRISM. NBasis= 264 RedAO= T EigKep= 5.71D-05 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385775/Gau-54945.chk" B after Tr= -0.001851 0.000005 0.000001 Rot= 1.000000 -0.000000 -0.000269 -0.000000 Ang= -0.03 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -458.341781343 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037811 -0.000000280 0.000708372 2 6 -0.000038601 0.000000241 -0.000708481 3 6 0.000000054 -0.000000074 -0.000000965 4 1 0.000000055 -0.000000007 0.000000001 5 1 0.000000109 0.000000001 0.000000062 6 1 0.000000103 -0.000000003 0.000000009 7 8 0.000006253 -0.000000108 0.000022909 8 8 0.000000157 -0.000000078 -0.000000676 9 1 0.000003209 0.000000029 0.000022263 10 6 0.000000033 0.000000120 0.000000950 11 1 -0.000000053 0.000000010 -0.000000027 12 1 -0.000000101 0.000000007 0.000000005 13 1 -0.000000105 0.000000000 -0.000000067 14 8 -0.000006019 0.000000049 -0.000023288 15 8 0.000000115 0.000000012 0.000000622 16 1 -0.000003020 0.000000082 -0.000021690 ------------------------------------------------------------------- Cartesian Forces: Max 0.000708481 RMS 0.000144970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513167 RMS 0.000074519 Search for a local minimum. Step number 2 out of a maximum of 75 on scan point 101 out of 101 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.83D-04 DEPred=-1.83D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 3.8590D-01 2.1729D-01 Trust test= 1.00D+00 RLast= 7.24D-02 DXMaxT set to 2.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00543 0.00744 0.00744 0.01664 0.02743 Eigenvalues --- 0.02789 0.03136 0.03584 0.03799 0.03961 Eigenvalues --- 0.07122 0.07339 0.07449 0.07453 0.07553 Eigenvalues --- 0.07591 0.11681 0.11861 0.14867 0.16000 Eigenvalues --- 0.16171 0.16288 0.16723 0.16726 0.22449 Eigenvalues --- 0.23881 0.26792 0.30472 0.33057 0.34603 Eigenvalues --- 0.34650 0.34695 0.34700 0.35178 0.35250 Eigenvalues --- 0.42036 0.45078 0.53376 0.62331 0.86503 Eigenvalues --- 0.899151000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 5.43146413D-03 Quartic linear search produced a step of 0.00570. Iteration 1 RMS(Cart)= 0.00017051 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 12.66116 -0.00051 0.00000 0.00000 0.00000 12.66116 R2 2.83941 -0.00000 -0.00000 0.00001 0.00001 2.83942 R3 2.27695 -0.00007 -0.00004 0.00000 -0.00004 2.27691 R4 2.56173 -0.00003 -0.00002 0.00000 -0.00002 2.56171 R5 2.83940 -0.00000 -0.00000 0.00001 0.00001 2.83942 R6 2.27695 -0.00007 -0.00004 0.00000 -0.00004 2.27692 R7 2.56173 -0.00003 -0.00002 0.00000 -0.00002 2.56171 R8 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R9 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R10 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R11 8.60450 -0.00008 0.00026 0.00013 0.00039 8.60489 R12 1.83432 -0.00010 -0.00006 0.00001 -0.00005 1.83427 R13 8.61499 -0.00008 0.00026 0.00014 0.00040 8.61539 R14 2.05330 0.00000 -0.00000 -0.00000 -0.00000 2.05330 R15 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R16 2.06286 0.00000 -0.00000 0.00000 0.00000 2.06286 R17 1.83432 -0.00010 -0.00006 0.00001 -0.00005 1.83427 A1 2.19802 -0.00006 -0.00004 -0.00001 -0.00005 2.19797 A2 1.94950 -0.00006 -0.00004 -0.00001 -0.00004 1.94946 A3 2.13566 0.00012 0.00007 0.00002 0.00009 2.13575 A4 2.19803 -0.00006 -0.00004 -0.00001 -0.00005 2.19798 A5 1.94951 -0.00006 -0.00004 -0.00001 -0.00004 1.94947 A6 2.13565 0.00012 0.00007 0.00002 0.00009 2.13574 A7 1.91293 -0.00000 -0.00000 0.00000 0.00000 1.91293 A8 1.91643 0.00000 -0.00000 0.00001 0.00001 1.91644 A9 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91644 A10 1.92192 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A11 1.92192 0.00000 0.00000 -0.00000 -0.00000 1.92192 A12 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87390 A13 2.34264 0.00001 0.00000 0.00014 0.00015 2.34278 A14 1.86966 -0.00006 -0.00004 0.00002 -0.00002 1.86963 A15 1.91292 0.00000 -0.00000 0.00000 0.00000 1.91293 A16 1.91643 -0.00000 0.00000 0.00000 0.00000 1.91644 A17 1.91643 0.00000 -0.00000 0.00001 0.00001 1.91644 A18 1.92192 0.00000 0.00000 -0.00000 -0.00000 1.92192 A19 1.92192 -0.00000 0.00000 -0.00000 -0.00000 1.92192 A20 1.87390 -0.00000 0.00000 -0.00001 -0.00001 1.87390 A21 2.34039 0.00001 0.00000 0.00014 0.00015 2.34054 A22 1.86968 -0.00006 -0.00004 0.00001 -0.00002 1.86966 A23 3.07661 -0.00006 -0.00004 -0.00019 -0.00022 3.07638 A24 3.07928 -0.00006 -0.00004 -0.00018 -0.00021 3.07907 A25 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14158 A26 3.14162 -0.00000 -0.00000 0.00001 0.00001 3.14162 D1 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 D2 2.11333 0.00000 -0.00000 0.00001 0.00001 2.11334 D3 -2.11333 0.00000 -0.00000 0.00001 0.00001 -2.11332 D4 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D5 -1.02826 -0.00000 0.00000 -0.00001 -0.00001 -1.02827 D6 1.02827 -0.00000 0.00000 -0.00001 -0.00001 1.02826 D7 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D8 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00004 D9 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D10 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D11 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 D12 2.11332 -0.00000 0.00000 -0.00001 -0.00001 2.11332 D13 -2.11334 -0.00000 0.00000 -0.00001 -0.00001 -2.11335 D14 3.14158 0.00000 -0.00000 0.00001 0.00001 -3.14159 D15 -1.02827 0.00000 -0.00000 0.00001 0.00001 -1.02826 D16 1.02825 0.00000 -0.00000 0.00001 0.00001 1.02826 D17 -3.14157 0.00000 -0.00000 0.00001 0.00001 -3.14156 D18 0.00003 -0.00000 0.00000 -0.00001 -0.00001 0.00002 D19 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D20 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D21 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D22 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00009 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000567 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-8.456372D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 6.7 -DE/DX = -0.0005 ! ! R2 R(1,10) 1.5026 -DE/DX = 0.0 ! ! R3 R(1,14) 1.2049 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.3556 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2049 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.3556 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0866 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0916 -DE/DX = 0.0 ! ! R11 R(7,16) 4.5533 -DE/DX = -0.0001 ! ! R12 R(8,9) 0.9707 -DE/DX = -0.0001 ! ! R13 R(9,14) 4.5589 -DE/DX = -0.0001 ! ! R14 R(10,11) 1.0866 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0916 -DE/DX = 0.0 ! ! R16 R(10,13) 1.0916 -DE/DX = 0.0 ! ! R17 R(15,16) 0.9707 -DE/DX = -0.0001 ! ! A1 A(10,1,14) 125.9373 -DE/DX = -0.0001 ! ! A2 A(10,1,15) 111.6983 -DE/DX = -0.0001 ! ! A3 A(14,1,15) 122.3644 -DE/DX = 0.0001 ! ! A4 A(3,2,7) 125.9376 -DE/DX = -0.0001 ! ! A5 A(3,2,8) 111.6988 -DE/DX = -0.0001 ! ! A6 A(7,2,8) 122.3636 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 109.6025 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8034 -DE/DX = 0.0 ! ! A9 A(2,3,6) 109.8035 -DE/DX = 0.0 ! ! A10 A(4,3,5) 110.118 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.1181 -DE/DX = 0.0 ! ! A12 A(5,3,6) 107.3667 -DE/DX = 0.0 ! ! A13 A(2,7,16) 134.2232 -DE/DX = 0.0 ! ! A14 A(2,8,9) 107.1233 -DE/DX = -0.0001 ! ! A15 A(1,10,11) 109.6025 -DE/DX = 0.0 ! ! A16 A(1,10,12) 109.8036 -DE/DX = 0.0 ! ! A17 A(1,10,13) 109.8035 -DE/DX = 0.0 ! ! A18 A(11,10,12) 110.118 -DE/DX = 0.0 ! ! A19 A(11,10,13) 110.118 -DE/DX = 0.0 ! ! A20 A(12,10,13) 107.3667 -DE/DX = 0.0 ! ! A21 A(1,14,9) 134.0945 -DE/DX = 0.0 ! ! A22 A(1,15,16) 107.1249 -DE/DX = -0.0001 ! ! A23 L(8,9,14,7,-1) 176.2765 -DE/DX = -0.0001 ! ! A24 L(7,16,15,9,-1) 176.4297 -DE/DX = -0.0001 ! ! A25 L(8,9,14,7,-2) 179.9995 -DE/DX = 0.0 ! ! A26 L(7,16,15,9,-2) 180.0014 -DE/DX = 0.0 ! ! D1 D(14,1,10,11) 0.0002 -DE/DX = 0.0 ! ! D2 D(14,1,10,12) 121.085 -DE/DX = 0.0 ! ! D3 D(14,1,10,13) -121.0846 -DE/DX = 0.0 ! ! D4 D(15,1,10,11) 180.0003 -DE/DX = 0.0 ! ! D5 D(15,1,10,12) -58.9149 -DE/DX = 0.0 ! ! D6 D(15,1,10,13) 58.9155 -DE/DX = 0.0 ! ! D7 D(10,1,14,9) -179.9983 -DE/DX = 0.0 ! ! D8 D(15,1,14,9) 0.0016 -DE/DX = 0.0 ! ! D9 D(10,1,15,16) -180.0001 -DE/DX = 0.0 ! ! D10 D(14,1,15,16) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -0.0004 -DE/DX = 0.0 ! ! D12 D(7,2,3,5) 121.0844 -DE/DX = 0.0 ! ! D13 D(7,2,3,6) -121.0853 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -180.0005 -DE/DX = 0.0 ! ! D15 D(8,2,3,5) -58.9157 -DE/DX = 0.0 ! ! D16 D(8,2,3,6) 58.9146 -DE/DX = 0.0 ! ! D17 D(3,2,7,16) -179.9985 -DE/DX = 0.0 ! ! D18 D(8,2,7,16) 0.0016 -DE/DX = 0.0 ! ! D19 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(7,2,8,9) 0.0 -DE/DX = 0.0 ! ! D21 D(2,7,15,1) -0.0045 -DE/DX = 0.0 ! ! D22 D(2,8,14,1) -0.0044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -458.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.363851 -0.364390 -0.364779 -0.365033 -0.365165 R1 3.700000 3.730000 3.759999 3.790000 3.820000 R2 1.504360 1.503526 1.502768 1.502393 1.501950 R3 1.228368 1.227792 1.227227 1.226442 1.225807 R4 1.308505 1.311091 1.313428 1.315935 1.318110 R5 1.504369 1.503499 1.502850 1.502414 1.501965 R6 1.228365 1.227797 1.227214 1.226439 1.225804 R7 1.308518 1.311068 1.313485 1.315954 1.318128 R8 1.086630 1.086630 1.086628 1.086604 1.086590 R9 1.091660 1.091660 1.091672 1.091649 1.091634 R10 1.091660 1.091659 1.091665 1.091647 1.091640 R11 1.527506 1.552159 1.578137 1.605038 1.631829 R12 1.015779 1.013241 1.010314 1.007198 1.004788 R13 1.527496 1.552149 1.578282 1.605146 1.631915 R14 1.086627 1.086636 1.086611 1.086600 1.086586 R15 1.091661 1.091657 1.091679 1.091652 1.091636 R16 1.091661 1.091657 1.091672 1.091649 1.091642 R17 1.015755 1.013274 1.010267 1.007186 1.004774 A1 121.434418 121.772473 122.077373 122.382900 122.652168 A2 113.338997 113.383857 113.404274 113.412891 113.422548 A3 125.226585 124.843670 124.518343 124.204208 123.925277 A4 121.434744 121.772704 122.076659 122.382678 122.652118 A5 113.342609 113.377472 113.421687 113.418480 113.426847 A6 125.222647 124.849824 124.501645 124.198842 123.921028 A7 110.188588 110.163773 110.136955 110.091562 110.056457 A8 109.524654 109.533564 109.553986 109.554206 109.557013 A9 109.524654 109.533601 109.549241 109.552537 109.560981 A10 110.165792 110.165647 110.161753 110.172647 110.178562 A11 110.165792 110.165678 110.162863 110.173172 110.177747 A12 107.218820 107.227157 107.225739 107.248294 107.263112 A13 124.061526 124.274309 124.496955 124.750565 124.955569 A14 110.888091 110.817480 110.782351 110.682695 110.605819 A15 110.186728 110.167799 110.125025 110.088325 110.053891 A16 109.524994 109.532808 109.556671 109.555039 109.557419 A17 109.524994 109.532852 109.551662 109.553281 109.561597 A18 110.166246 110.164659 110.164529 110.173342 110.179192 A19 110.166246 110.164662 110.165686 110.173872 110.178323 A20 107.219162 107.226491 107.227401 107.248675 107.263543 A21 124.060813 124.271056 124.504106 124.751363 124.956018 A22 110.882023 110.834075 110.737370 110.669268 110.595238 A23 179.825771 180.066413 180.197013 180.360820 180.511991 A24 179.832543 180.043173 180.262198 180.382237 180.529058 A25 179.999892 179.992205 179.950373 179.999903 179.995647 A26 180.000083 180.005300 180.041348 180.000940 180.003558 D1 0.000001 0.000638 -0.016933 -0.003962 0.015976 D2 121.338692 121.330311 121.300658 121.300088 121.306855 D3 -121.338689 -121.329069 -121.332729 -121.307537 -121.276510 D4 -180.000001 -180.000640 180.018986 180.005487 -180.015161 D5 -58.661311 -58.670966 -58.663423 -58.690463 -58.724283 D6 58.661308 58.669654 58.703191 58.701911 58.692353 D7 180.000004 -180.000244 180.018072 179.999030 -180.024114 D8 0.000007 0.001184 -0.021935 -0.011454 0.010320 D9 180.000005 180.000701 -180.012167 -180.001150 180.017528 D10 0.000001 -0.000622 0.024772 0.008498 -0.014068 D11 0.000001 0.000690 -0.016080 -0.003837 0.015207 D12 121.339096 121.329506 121.303952 121.300879 121.306679 D13 -121.339095 -121.328189 -121.334429 -121.308129 -121.277804 D14 180.000000 -180.000564 180.017964 180.005182 -180.014448 D15 -58.660905 -58.671748 -58.662004 -58.690101 -58.722977 D16 58.660905 58.670556 58.699615 58.700890 58.692540 D17 -180.000004 -180.001039 180.013697 179.999109 -180.023441 D18 -0.000003 0.000365 -0.024209 -0.010898 0.009351 D19 -180.000012 179.998905 -180.016600 -180.000361 180.015993 D20 -0.000013 -0.002394 0.018404 0.008848 -0.014097 D21 -0.000020 -0.000812 -0.014345 0.002507 0.006641 D22 -0.000020 -0.000552 -0.013088 0.002673 0.006119 6 7 8 9 10 Eigenvalues -- -0.365189 -0.365116 -0.364959 -0.364727 -0.364431 R1 3.850000 3.880000 3.910000 3.940000 3.970000 R2 1.501548 1.501200 1.500898 1.500656 1.500425 R3 1.225172 1.224535 1.223906 1.223327 1.222720 R4 1.320211 1.322218 1.324106 1.325753 1.327252 R5 1.501555 1.501185 1.500892 1.500633 1.500444 R6 1.225170 1.224538 1.223908 1.223331 1.222717 R7 1.320221 1.322209 1.324104 1.325737 1.327269 R8 1.086581 1.086574 1.086568 1.086562 1.086552 R9 1.091631 1.091634 1.091628 1.091628 1.091609 R10 1.091634 1.091628 1.091625 1.091619 1.091616 R11 1.659101 1.686798 1.714845 1.743122 1.771933 R12 1.002521 1.000392 0.998439 0.996899 0.995356 R13 1.659152 1.686804 1.714835 1.743085 1.771903 R14 1.086579 1.086576 1.086569 1.086567 1.086547 R15 1.091632 1.091633 1.091628 1.091627 1.091611 R16 1.091635 1.091627 1.091625 1.091617 1.091618 R17 1.002513 1.000403 0.998440 0.996916 0.995325 A1 122.901419 123.131969 123.345510 123.528706 123.696792 A2 113.422403 113.415899 113.398619 113.382537 113.352572 A3 123.676177 123.452120 123.255869 123.088733 122.950628 A4 122.901510 123.132197 123.345543 123.528879 123.696569 A5 113.424606 113.412998 113.397696 113.377555 113.357299 A6 123.673882 123.454794 123.256758 123.093544 122.946123 A7 110.026933 109.999082 109.974767 109.952223 109.928142 A8 109.566451 109.578803 109.585247 109.594817 109.592399 A9 109.568077 109.573154 109.582236 109.586824 109.596721 A10 110.180647 110.181631 110.182881 110.183363 110.188191 A11 110.180040 110.182296 110.183062 110.184509 110.186939 A12 107.272945 107.281265 107.289037 107.296413 107.306704 A13 125.145635 125.326498 125.498415 125.635939 125.764097 A14 110.528004 110.444631 110.368616 110.292588 110.225684 A15 110.025551 110.001085 109.975536 109.955575 109.925202 A16 109.566666 109.578537 109.585140 109.594322 109.592821 A17 109.568366 109.572603 109.582005 109.585947 109.597306 A18 110.180994 110.181122 110.182693 110.182528 110.188957 A19 110.180360 110.181834 110.182886 110.183745 110.187659 A20 107.273206 107.280980 107.288944 107.295916 107.307251 A21 125.145542 125.324712 125.497737 125.634702 125.765467 A22 110.522595 110.452864 110.371801 110.305486 110.214438 A23 180.649623 180.777618 180.877684 180.983476 181.059908 A24 180.658542 180.766755 180.873118 180.965520 181.073649 A25 179.997240 180.004654 179.999111 180.006868 180.002722 A26 180.002183 179.997007 180.001641 179.995507 179.997418 D1 0.007905 -0.016044 -0.005935 -0.023241 0.018297 D2 121.288898 121.257139 121.257156 121.232820 121.262034 D3 -121.273392 -121.286301 -121.267255 -121.275444 -121.226701 D4 -180.004938 180.022022 180.010986 180.030838 -180.014568 D5 -58.723946 -58.704795 -58.725923 -58.713101 -58.770831 D6 58.713764 58.751765 58.749666 58.778635 58.740434 D7 -180.013185 180.015668 180.004633 180.026252 179.980852 D8 0.000976 -0.026199 -0.013938 -0.032995 0.016808 D9 180.005533 -180.021716 -180.008523 -180.028816 180.014503 D10 -0.007425 0.016490 0.008381 0.024992 -0.018082 D11 0.007559 -0.015389 -0.005818 -0.022323 0.017652 D12 121.288864 121.257319 121.257085 121.232956 121.262040 D13 -121.274037 -121.285297 -121.267014 -121.273901 -121.227948 D14 -180.004774 180.020946 180.010527 180.029434 -180.014092 D15 -58.723469 -58.706346 -58.726570 -58.715288 -58.769704 D16 58.713630 58.751038 58.749331 58.777855 58.740307 D17 -180.013025 180.015288 180.004536 180.025766 179.981549 D18 0.000573 -0.024677 -0.013403 -0.030941 0.016276 D19 180.004695 -180.019633 -180.007743 -180.025801 180.014033 D20 -0.007747 0.016837 0.008586 0.025698 -0.017439 D21 0.010071 0.012230 0.006200 0.008795 0.005431 D22 0.009970 0.012955 0.006427 0.009708 0.004883 11 12 13 14 15 Eigenvalues -- -0.364080 -0.363682 -0.363245 -0.362775 -0.362277 R1 4.000000 4.029999 4.059999 4.089999 4.119999 R2 1.500225 1.500133 1.500012 1.499924 1.499860 R3 1.222077 1.221458 1.220859 1.220283 1.219725 R4 1.329002 1.330655 1.332082 1.333406 1.334643 R5 1.500243 1.500135 1.500014 1.499925 1.499860 R6 1.222074 1.221458 1.220859 1.220283 1.219725 R7 1.329019 1.330658 1.332083 1.333407 1.334643 R8 1.086544 1.086550 1.086548 1.086545 1.086542 R9 1.091607 1.091612 1.091612 1.091610 1.091608 R10 1.091612 1.091613 1.091612 1.091611 1.091609 R11 1.800920 1.830192 1.859631 1.889256 1.919046 R12 0.993489 0.991894 0.990558 0.989313 0.988160 R13 1.800879 1.830146 1.859589 1.889222 1.919023 R14 1.086540 1.086549 1.086548 1.086545 1.086542 R15 1.091609 1.091612 1.091612 1.091610 1.091608 R16 1.091614 1.091613 1.091613 1.091611 1.091608 R17 0.993457 0.991888 0.990556 0.989312 0.988160 A1 123.880294 124.043977 124.187982 124.319487 124.440124 A2 113.321257 113.283550 113.244375 113.204973 113.164727 A3 122.798444 122.672472 122.567643 122.475540 122.395149 A4 123.880066 124.043894 124.187926 124.319439 124.440085 A5 113.325735 113.283891 113.244419 113.204971 113.164731 A6 122.794195 122.672215 122.567655 122.475590 122.395184 A7 109.904199 109.891675 109.876857 109.861480 109.846644 A8 109.600633 109.613154 109.620215 109.626588 109.632706 A9 109.603752 109.612787 109.619844 109.626353 109.632610 A10 110.189412 110.184437 110.183028 110.182419 110.181873 A11 110.188387 110.184093 110.182730 110.182144 110.181621 A12 107.313657 107.314460 107.318549 107.322861 107.326986 A13 125.953459 126.133977 126.285853 126.432108 126.574831 A14 110.134578 110.045064 109.961924 109.879300 109.797482 A15 109.901426 109.891451 109.876738 109.861419 109.846599 A16 109.601072 109.613139 109.620143 109.626603 109.632812 A17 109.604220 109.612791 109.619931 109.626353 109.632513 A18 110.190127 110.184528 110.183086 110.182440 110.181870 A19 110.189089 110.184159 110.182749 110.182161 110.181654 A20 107.314198 107.314545 107.318580 107.322871 107.326994 A21 125.954708 126.135129 126.286858 126.432880 126.575384 A22 110.124229 110.043631 109.961228 109.878908 109.797201 A23 181.114123 181.148437 181.184576 181.213098 181.232566 A24 181.126262 181.149075 181.184263 181.212575 181.232203 A25 180.000577 179.997926 179.997838 179.997926 179.998030 A26 179.999793 180.001621 180.001769 180.001687 180.001606 D1 0.014974 0.002684 0.002767 0.002245 0.001628 D2 121.250314 121.232454 121.225868 121.218929 121.212146 D3 -121.221091 -121.226406 -121.219780 -121.213934 -121.208431 D4 -180.010891 -179.997655 -179.998021 -179.997951 -179.997962 D5 -58.775552 -58.767884 -58.774920 -58.781267 -58.787444 D6 58.753043 58.773255 58.779431 58.785870 58.791979 D7 179.984904 179.999338 -180.000100 -179.999132 -179.998390 D8 0.013161 -0.000292 0.000760 0.001082 0.001164 D9 -179.988809 -179.999900 180.000539 -179.999713 -180.000089 D10 -0.014355 -0.000233 -0.000235 0.000095 0.000310 D11 0.014697 0.002514 0.002180 0.002251 0.002227 D12 121.250632 121.232323 121.225331 121.218938 121.212709 D13 -121.221963 -121.226634 -121.220364 -121.213945 -121.207883 D14 -180.010849 -179.997613 -179.997514 -179.998062 -179.998664 D15 -58.774914 -58.767804 -58.774363 -58.781375 -58.788182 D16 58.752491 58.773239 58.779941 58.785741 58.791226 D17 179.985113 179.999253 180.000268 -179.999476 -179.999401 D18 0.013019 -0.000609 -0.000065 0.000865 0.001570 D19 180.011327 -180.000382 -180.000318 -179.999891 180.000381 D20 -0.013903 -0.000507 -0.000018 -0.000198 -0.000489 D21 0.003701 0.000532 -0.000954 -0.002327 -0.003152 D22 0.003450 0.000448 -0.001521 -0.002349 -0.002620 16 17 18 19 20 Eigenvalues -- -0.361758 -0.361223 -0.360674 -0.360117 -0.359554 R1 4.149999 4.179999 4.209999 4.239999 4.269999 R2 1.499815 1.499787 1.499775 1.499778 1.499794 R3 1.219183 1.218655 1.218142 1.217644 1.217159 R4 1.335802 1.336887 1.337903 1.338853 1.339741 R5 1.499815 1.499787 1.499775 1.499778 1.499794 R6 1.219183 1.218655 1.218142 1.217644 1.217159 R7 1.335802 1.336887 1.337903 1.338853 1.339741 R8 1.086540 1.086538 1.086536 1.086534 1.086533 R9 1.091606 1.091605 1.091603 1.091602 1.091601 R10 1.091607 1.091605 1.091603 1.091602 1.091601 R11 1.948988 1.979069 2.009279 2.039614 2.070067 R12 0.987094 0.986108 0.985194 0.984343 0.983551 R13 1.948976 1.979068 2.009289 2.039635 2.070098 R14 1.086540 1.086538 1.086536 1.086534 1.086533 R15 1.091606 1.091604 1.091603 1.091602 1.091601 R16 1.091607 1.091605 1.091603 1.091602 1.091601 R17 0.987095 0.986109 0.985195 0.984345 0.983552 A1 124.551037 124.652976 124.746514 124.832147 124.910400 A2 113.123513 113.081560 113.039087 112.996210 112.953063 A3 122.325450 122.265464 122.214399 122.171643 122.136537 A4 124.551010 124.652961 124.746508 124.832147 124.910405 A5 113.123516 113.081556 113.039077 112.996198 112.953051 A6 122.325475 122.265483 122.214414 122.171654 122.136544 A7 109.832784 109.819909 109.807919 109.796729 109.786278 A8 109.638741 109.644607 109.650178 109.655578 109.660985 A9 109.638586 109.644376 109.650126 109.655740 109.661050 A10 110.181163 110.180300 110.179337 110.178270 110.177083 A11 110.180977 110.180189 110.179256 110.178212 110.177103 A12 107.330743 107.334128 107.337173 107.339907 107.342355 A13 126.714931 126.852822 126.988846 127.123437 127.257044 A14 109.716479 109.636453 109.557543 109.479834 109.403417 A15 109.832746 109.819877 109.807894 109.796710 109.786265 A16 109.638739 109.644480 109.650175 109.655734 109.660998 A17 109.638595 109.644512 109.650141 109.655597 109.661050 A18 110.181176 110.180333 110.179341 110.178240 110.177076 A19 110.180988 110.180174 110.179262 110.178247 110.177110 A20 107.330752 107.334135 107.337178 107.339910 107.342356 A21 126.715267 126.852935 126.988736 127.123112 127.256514 A22 109.716268 109.636315 109.557480 109.479839 109.403476 A23 181.243111 181.245169 181.239059 181.224876 181.202738 A24 181.243020 181.245360 181.239523 181.225605 181.203729 A25 179.998067 179.998088 179.998114 179.998142 179.998154 A26 180.001560 180.001535 180.001548 180.001575 180.001584 D1 0.001552 0.001465 0.000613 -0.000307 -0.000290 D2 121.206185 121.200535 121.194468 121.188620 121.183912 D3 -121.202756 -121.197429 -121.193124 -121.189156 -121.184567 D4 -179.998705 -179.999511 -179.999510 180.000559 179.999653 D5 -58.794073 -58.800442 -58.805655 -58.810515 -58.816146 D6 58.796987 58.801595 58.806754 58.811710 58.815376 D7 -179.998580 -179.998978 -179.998645 -179.998338 -179.999131 D8 0.001700 0.002084 0.001489 0.000720 0.000932 D9 180.000206 180.000534 180.000036 -180.000514 179.999956 D10 -0.000045 -0.000416 -0.000083 0.000326 -0.000099 D11 0.001497 0.000693 0.000657 0.000702 -0.000181 D12 121.206140 121.199824 121.194526 121.189580 121.184030 D13 -121.202816 -121.198153 -121.193078 -121.188206 -121.184458 D14 -179.998626 -179.998612 -179.999484 -180.000420 179.999711 D15 -58.793983 -58.799481 -58.805615 -58.811543 -58.816078 D16 58.797061 58.802542 58.806781 58.810672 58.815434 D17 -179.998793 -179.998355 -179.998970 -179.999734 -179.999422 D18 0.001341 0.000890 0.001183 0.001487 0.000696 D19 -180.000087 -180.000560 179.999857 180.000349 179.999790 D20 -0.000207 0.000116 -0.000280 -0.000740 -0.000315 D21 -0.003006 -0.002560 -0.002694 -0.002786 -0.001889 D22 -0.003164 -0.003472 -0.002811 -0.001945 -0.001960 21 22 23 24 25 Eigenvalues -- -0.358990 -0.358427 -0.357867 -0.357312 -0.356765 R1 4.299999 4.329999 4.359999 4.389999 4.419999 R2 1.499821 1.499859 1.499905 1.499959 1.500019 R3 1.216688 1.216231 1.215788 1.215358 1.214942 R4 1.340569 1.341344 1.342067 1.342743 1.343375 R5 1.499821 1.499859 1.499905 1.499958 1.500019 R6 1.216688 1.216232 1.215788 1.215358 1.214942 R7 1.340570 1.341344 1.342067 1.342743 1.343374 R8 1.086532 1.086531 1.086530 1.086530 1.086529 R9 1.091600 1.091599 1.091598 1.091598 1.091598 R10 1.091600 1.091599 1.091598 1.091598 1.091597 R11 2.100627 2.131282 2.162024 2.192843 2.223730 R12 0.982811 0.982119 0.981471 0.980863 0.980292 R13 2.100668 2.131332 2.162083 2.192910 2.223805 R14 1.086532 1.086531 1.086530 1.086530 1.086529 R15 1.091600 1.091599 1.091599 1.091598 1.091597 R16 1.091600 1.091599 1.091598 1.091598 1.091597 R17 0.982812 0.982121 0.981473 0.980865 0.980294 A1 124.981852 125.047076 125.106592 125.160888 125.210440 A2 112.909829 112.866688 112.823758 112.781158 112.739029 A3 122.108319 122.086236 122.069650 122.057954 122.050531 A4 124.981859 125.047085 125.106602 125.160898 125.210450 A5 112.909819 112.866680 112.823751 112.781155 112.739031 A6 122.108322 122.086236 122.069647 122.057946 122.050519 A7 109.776521 109.767417 109.758931 109.751028 109.743662 A8 109.666271 109.671218 109.675970 109.680784 109.685515 A9 109.666175 109.671325 109.676358 109.681012 109.685452 A10 110.175816 110.174526 110.173197 110.171792 110.170344 A11 110.175921 110.174639 110.173294 110.171947 110.170573 A12 107.344540 107.346484 107.348198 107.349701 107.351012 A13 127.389983 127.522468 127.654768 127.787190 127.919915 A14 109.328395 109.254850 109.182819 109.112351 109.043550 A15 109.776512 109.767412 109.758928 109.751027 109.743661 A16 109.666084 109.671193 109.676191 109.680826 109.685259 A17 109.666375 109.671364 109.676152 109.680985 109.685724 A18 110.175845 110.174522 110.173145 110.171773 110.170384 A19 110.175888 110.174635 110.173336 110.171954 110.170521 A20 107.344540 107.346483 107.348196 107.349699 107.351010 A21 127.389261 127.521563 127.653688 127.785942 127.918502 A22 109.328498 109.254993 109.182994 109.112549 109.043765 A23 181.172989 181.136085 181.092359 181.042059 180.985518 A24 181.174233 181.137569 181.094075 181.044008 180.987700 A25 179.998158 179.998175 179.998206 179.998233 179.998261 A26 180.001594 180.001627 180.001655 180.001650 180.001629 D1 -0.000096 -0.000931 -0.001907 -0.001531 -0.000784 D2 121.179623 121.174620 121.169730 121.166338 121.163505 D3 -121.180054 -121.176732 -121.173756 -121.169724 -121.165538 D4 179.998665 179.998928 179.999456 179.998640 179.997591 D5 -58.821616 -58.825521 -58.828907 -58.833491 -58.838120 D6 58.818707 58.823128 58.827607 58.830447 58.832836 D7 -180.000046 -179.999662 180.000975 180.000164 -180.000913 D8 0.001301 0.000491 -0.000507 -0.000022 0.000856 D9 180.000555 179.999948 -180.000858 179.999763 180.000688 D10 -0.000644 -0.000188 0.000458 -0.000072 -0.000878 D11 -0.001163 -0.000956 -0.000471 -0.001263 -0.002302 D12 121.178645 121.174620 121.171092 121.166603 121.162101 D13 -121.181040 -121.176739 -121.172401 -121.169464 -121.166948 D14 180.000010 179.999110 179.998056 179.998542 179.999406 D15 -58.820182 -58.825315 -58.830381 -58.833592 -58.836191 D16 58.820133 58.823326 58.826127 58.830340 58.834759 D17 180.001026 -179.999822 -180.000841 -180.000244 180.000724 D18 -0.000250 0.000107 0.000761 -0.000032 -0.001134 D19 -180.000893 179.999683 180.000472 179.999785 -180.001209 D20 0.000242 -0.000254 -0.000950 -0.000403 0.000437 D21 -0.000863 -0.001008 -0.001438 -0.000628 0.000419 D22 -0.002125 -0.001224 -0.000173 -0.000523 -0.001266 26 27 28 29 30 Eigenvalues -- -0.356227 -0.355699 -0.355182 -0.354678 -0.354186 R1 4.449999 4.479999 4.509999 4.539999 4.569999 R2 1.500084 1.500154 1.500226 1.500300 1.500375 R3 1.214539 1.214150 1.213775 1.213413 1.213064 R4 1.343966 1.344520 1.345040 1.345529 1.345990 R5 1.500084 1.500153 1.500225 1.500299 1.500375 R6 1.214539 1.214150 1.213775 1.213413 1.213064 R7 1.343966 1.344520 1.345040 1.345529 1.345989 R8 1.086529 1.086529 1.086529 1.086529 1.086529 R9 1.091597 1.091597 1.091597 1.091597 1.091597 R10 1.091597 1.091597 1.091597 1.091596 1.091597 R11 2.254670 2.285652 2.316667 2.347709 2.378765 R12 0.979756 0.979253 0.978781 0.978337 0.977921 R13 2.254753 2.285743 2.316767 2.347816 2.378881 R14 1.086529 1.086529 1.086529 1.086529 1.086529 R15 1.091597 1.091597 1.091597 1.091597 1.091597 R16 1.091597 1.091597 1.091597 1.091597 1.091597 R17 0.979758 0.979255 0.978783 0.978339 0.977922 A1 125.255727 125.297170 125.335133 125.369979 125.402078 A2 112.697608 112.657058 112.617479 112.578965 112.541632 A3 122.046665 122.045773 122.047388 122.051056 122.056290 A4 125.255737 125.297179 125.335142 125.369987 125.402086 A5 112.697613 112.657066 112.617493 112.578987 112.541660 A6 122.046650 122.045754 122.047365 122.051026 122.056255 A7 109.736790 109.730355 109.724307 109.718608 109.713228 A8 109.689839 109.693942 109.698210 109.702463 109.706257 A9 109.689987 109.694456 109.698497 109.702302 109.706315 A10 110.168927 110.167515 110.166037 110.164534 110.163097 A11 110.169125 110.167641 110.166199 110.164768 110.163270 A12 107.352166 107.353184 107.354086 107.354890 107.355613 A13 128.052983 128.186296 128.319766 128.453249 128.586482 A14 108.976534 108.911385 108.848133 108.786784 108.727329 A15 109.736791 109.730357 109.724309 109.718609 109.713230 A16 109.689783 109.694246 109.698300 109.702129 109.706156 A17 109.690060 109.694169 109.698425 109.702657 109.706438 A18 110.168929 110.167447 110.166011 110.164591 110.163111 A19 110.169109 110.167693 110.166209 110.164693 110.163238 A20 107.352162 107.353180 107.354081 107.354885 107.355608 A21 128.051404 128.184551 128.317850 128.451159 128.584211 A22 108.976768 108.911638 108.848397 108.787054 108.727610 A23 180.923295 180.855985 180.784116 180.708279 180.629233 A24 180.925702 180.858618 180.786985 180.711392 180.632590 A25 179.998296 179.998360 179.998446 179.998532 179.998609 A26 180.001627 180.001607 180.001539 180.001458 180.001394 D1 -0.001465 -0.002499 -0.001747 -0.000391 -0.000985 D2 121.159536 121.155418 121.153127 121.151538 121.148254 D3 -121.162864 -121.160672 -121.156945 -121.152783 -121.150561 D4 179.998255 179.999402 179.998693 179.997456 179.998444 D5 -58.840744 -58.842681 -58.846433 -58.850615 -58.852317 D6 58.836856 58.841230 58.843495 58.845064 58.848869 D7 -180.000199 180.000984 180.000156 -180.001260 -180.000341 D8 0.000106 -0.001086 -0.000323 0.001085 0.000281 D9 179.999962 -180.001182 -180.000402 180.000957 180.000125 D10 -0.000307 0.000649 0.000021 -0.001114 -0.000424 D11 -0.001710 -0.000622 -0.001293 -0.002501 -0.001591 D12 121.159324 121.157184 121.153555 121.149569 121.147694 D13 -121.163082 -121.158911 -121.156523 -121.154758 -121.151128 D14 179.998608 179.997424 179.998287 179.999793 179.999041 D15 -58.840359 -58.844770 -58.846865 -58.848138 -58.851674 D16 58.837236 58.839135 58.843057 58.847536 58.849505 D17 179.999899 -180.001358 -180.000472 180.001049 180.000134 D18 -0.000447 0.000770 -0.000014 -0.001449 -0.000556 D19 179.999526 180.000707 179.999903 -180.001487 -180.000588 D20 -0.000168 -0.001175 -0.000502 0.000719 0.000021 D21 -0.000147 -0.001189 -0.000477 0.000789 -0.000007 D22 -0.000541 0.000577 -0.000112 -0.001410 -0.000681 31 32 33 34 35 Eigenvalues -- -0.353707 -0.353241 -0.352789 -0.352351 -0.351925 R1 4.599999 4.629999 4.659999 4.689999 4.719999 R2 1.500451 1.500526 1.500601 1.500676 1.500750 R3 1.212729 1.212407 1.212097 1.211798 1.211511 R4 1.346424 1.346833 1.347220 1.347586 1.347932 R5 1.500450 1.500526 1.500601 1.500676 1.500750 R6 1.212729 1.212407 1.212097 1.211799 1.211511 R7 1.346423 1.346833 1.347220 1.347586 1.347931 R8 1.086529 1.086529 1.086530 1.086530 1.086531 R9 1.091597 1.091597 1.091598 1.091598 1.091598 R10 1.091597 1.091597 1.091597 1.091597 1.091598 R11 2.409828 2.440892 2.471957 2.503024 2.534091 R12 0.977530 0.977163 0.976818 0.976493 0.976185 R13 2.409952 2.441025 2.472099 2.503176 2.534254 R14 1.086529 1.086530 1.086530 1.086531 1.086531 R15 1.091597 1.091597 1.091597 1.091597 1.091598 R16 1.091597 1.091597 1.091598 1.091598 1.091597 R17 0.977532 0.977165 0.976820 0.976494 0.976187 A1 125.431757 125.459249 125.484716 125.508315 125.530201 A2 112.505578 112.470815 112.437288 112.404944 112.373753 A3 122.062665 122.069936 122.077996 122.086741 122.096046 A4 125.431765 125.459256 125.484722 125.508320 125.530205 A5 112.505610 112.470855 112.437336 112.404997 112.373809 A6 122.062625 122.069889 122.077942 122.086683 122.095986 A7 109.708146 109.703347 109.698813 109.694531 109.690488 A8 109.709786 109.713574 109.717422 109.720724 109.723690 A9 109.710338 109.713851 109.717070 109.720610 109.724255 A10 110.161697 110.160235 110.158750 110.157364 110.156039 A11 110.161751 110.160315 110.158925 110.157466 110.155983 A12 107.356268 107.356858 107.357381 107.357840 107.358244 A13 128.719080 128.850748 128.981471 129.111433 129.240824 A14 108.669736 108.613933 108.559817 108.507318 108.456392 A15 109.708150 109.703351 109.698816 109.694534 109.690491 A16 109.710190 109.713734 109.716992 109.720553 109.724209 A17 109.709955 109.713714 109.717524 109.720805 109.723761 A18 110.161613 110.160198 110.158830 110.157394 110.155936 A19 110.161815 110.160331 110.158826 110.157415 110.156065 A20 107.356262 107.356852 107.357375 107.357834 107.358237 A21 128.716621 128.848093 128.978615 129.108366 129.237532 A22 108.670031 108.614237 108.560124 108.507631 108.456714 A23 180.547821 180.464654 180.379950 180.293703 180.205889 A24 180.551421 180.468512 180.384084 180.298125 180.210617 A25 179.998706 179.998837 179.998951 179.998990 179.998998 A26 180.001316 180.001203 180.001104 180.001056 180.001033 D1 -0.002279 -0.001290 0.000637 -0.000001 -0.001818 D2 121.144443 121.142883 121.142304 121.139431 121.135563 D3 -121.149101 -121.145614 -121.141364 -121.139620 -121.139074 D4 180.000211 179.999495 -180.002183 -180.001031 180.001340 D5 -58.853067 -58.856332 -58.860516 -58.861599 -58.861279 D6 58.853389 58.855171 58.855816 58.859350 58.864084 D7 180.001366 180.000405 -180.001580 -180.000551 180.001765 D8 -0.001348 -0.000451 0.001495 0.000573 -0.001683 D9 -180.001457 -180.000531 180.001368 180.000433 -180.001732 D10 0.000937 0.000224 -0.001342 -0.000556 0.001302 D11 0.000107 -0.000546 -0.002161 -0.001089 0.001203 D12 121.146673 121.143569 121.139680 121.138412 121.138380 D13 -121.146876 -121.144935 -121.143995 -121.140646 -121.136264 D14 -180.002471 179.998647 180.000789 179.999970 -180.002141 D15 -58.855905 -58.857239 -58.857370 -58.860529 -58.864963 D16 58.850545 58.854258 58.858954 58.860413 58.860392 D17 -180.001608 -180.000568 180.001531 180.000459 -180.001976 D18 0.001203 0.000313 -0.001687 -0.000696 0.001674 D19 180.001097 180.000184 -180.001732 -180.000706 180.001587 D20 -0.001382 -0.000592 0.001102 0.000312 -0.001625 D21 -0.001547 -0.000743 0.001018 0.000127 -0.001966 D22 0.000814 0.000002 -0.001783 -0.000957 0.001093 36 37 38 39 40 Eigenvalues -- -0.351514 -0.351116 -0.350731 -0.350360 -0.350001 R1 4.749999 4.779999 4.809999 4.839999 4.869999 R2 1.500823 1.500895 1.500965 1.501034 1.501102 R3 1.211235 1.210969 1.210714 1.210468 1.210232 R4 1.348259 1.348569 1.348863 1.349143 1.349408 R5 1.500822 1.500894 1.500964 1.501033 1.501101 R6 1.211235 1.210970 1.210715 1.210469 1.210232 R7 1.348259 1.348569 1.348863 1.349142 1.349408 R8 1.086532 1.086532 1.086533 1.086534 1.086534 R9 1.091598 1.091599 1.091599 1.091599 1.091600 R10 1.091598 1.091598 1.091599 1.091600 1.091600 R11 2.565156 2.596217 2.627274 2.658330 2.689385 R12 0.975895 0.975621 0.975361 0.975114 0.974880 R13 2.565330 2.596403 2.627473 2.658544 2.689616 R14 1.086532 1.086532 1.086533 1.086534 1.086535 R15 1.091598 1.091598 1.091599 1.091600 1.091600 R16 1.091598 1.091599 1.091599 1.091599 1.091600 R17 0.975896 0.975622 0.975362 0.975116 0.974882 A1 125.550548 125.569499 125.587160 125.603607 125.618920 A2 112.343720 112.314825 112.287004 112.260180 112.234312 A3 122.105732 122.115676 122.125835 122.136213 122.146768 A4 125.550551 125.569500 125.587160 125.603605 125.618916 A5 112.343782 112.314896 112.287080 112.260259 112.234397 A6 122.105667 122.115605 122.125760 122.136136 122.146686 A7 109.686672 109.683071 109.679667 109.676445 109.673389 A8 109.727025 109.730513 109.733347 109.735748 109.738660 A9 109.727294 109.729946 109.733039 109.736368 109.738991 A10 110.154644 110.153220 110.151926 110.150721 110.149423 A11 110.154618 110.153335 110.151974 110.150573 110.149316 A12 107.358600 107.358914 107.359183 107.359413 107.359613 A13 129.369712 129.498122 129.626254 129.754427 129.882879 A14 108.407034 108.359204 108.312842 108.267924 108.224488 A15 109.686674 109.683070 109.679666 109.676444 109.673386 A16 109.727278 109.729969 109.733075 109.736399 109.739040 A17 109.727067 109.730519 109.733341 109.735747 109.738642 A18 110.154591 110.153323 110.151978 110.150593 110.149345 A19 110.154650 110.153211 110.151900 110.150678 110.149371 A20 107.358594 107.358908 107.359177 107.359407 107.359607 A21 129.366174 129.494318 129.622161 129.750018 129.878121 A22 108.407359 108.359529 108.313173 108.268263 108.224829 A23 180.116628 180.026057 179.934075 179.840381 179.744746 A24 180.121693 180.031489 179.939900 179.846637 179.751482 A25 179.999058 179.999130 179.999105 179.999034 179.999063 A26 180.001009 180.000998 180.001005 180.001017 180.001047 D1 -0.000761 0.001732 0.000963 -0.001627 -0.000632 D2 121.134479 121.134823 121.132198 121.127956 121.127140 D3 -121.135940 -121.131568 -121.130344 -121.130903 -121.128185 D4 180.000506 -180.001883 -180.000716 180.002324 180.001342 D5 -58.864254 -58.868793 -58.869481 -58.868093 -58.870886 D6 58.865327 58.864817 58.867977 58.873048 58.873789 D7 180.000664 -180.002063 -180.000966 180.002135 180.000954 D8 -0.000720 0.001886 0.000869 -0.002183 -0.001204 D9 -180.000712 180.001838 180.000813 -180.002107 -180.001043 D10 0.000505 -0.001634 -0.000800 0.001687 0.000852 D11 0.000458 -0.001830 -0.000751 0.002183 0.001310 D12 121.135602 121.131478 121.130593 121.131513 121.128939 D13 -121.134826 -121.134922 -121.131959 -121.127357 -121.126398 D14 -180.000926 180.001879 180.000919 -180.002050 -180.000863 D15 -58.865782 -58.864812 -58.867736 -58.872719 -58.873234 D16 58.863791 58.868788 58.869712 58.868411 58.871429 D17 -180.000852 180.001961 180.000762 -180.002540 -180.001366 D18 0.000659 -0.002091 -0.001063 0.002086 0.001010 D19 180.000558 -180.002059 -180.000958 180.002101 180.001003 D20 -0.000771 0.001503 0.000647 -0.001963 -0.001083 D21 -0.001063 0.001355 0.000429 -0.002350 -0.001390 D22 0.000216 -0.002166 -0.001258 0.001509 0.000622 41 42 43 44 45 Eigenvalues -- -0.349655 -0.349322 -0.349002 -0.348693 -0.348396 R1 4.899999 4.929999 4.959999 4.989999 5.019999 R2 1.501168 1.501232 1.501295 1.501356 1.501415 R3 1.210004 1.209786 1.209576 1.209374 1.209179 R4 1.349661 1.349902 1.350131 1.350350 1.350559 R5 1.501167 1.501231 1.501294 1.501355 1.501414 R6 1.210005 1.209786 1.209576 1.209374 1.209180 R7 1.349661 1.349902 1.350131 1.350350 1.350559 R8 1.086535 1.086536 1.086537 1.086538 1.086539 R9 1.091601 1.091601 1.091601 1.091601 1.091603 R10 1.091600 1.091601 1.091602 1.091602 1.091602 R11 2.720438 2.751484 2.782522 2.813555 2.844585 R12 0.974659 0.974449 0.974249 0.974060 0.973880 R13 2.720686 2.751751 2.782811 2.813866 2.844921 R14 1.086535 1.086536 1.086537 1.086538 1.086539 R15 1.091600 1.091600 1.091602 1.091602 1.091602 R16 1.091601 1.091601 1.091601 1.091601 1.091603 R17 0.974660 0.974450 0.974251 0.974061 0.973881 A1 125.633196 125.646541 125.658986 125.670574 125.681367 A2 112.209390 112.185463 112.162485 112.140344 112.118955 A3 122.157414 122.167996 122.178530 122.189082 122.199678 A4 125.633190 125.646535 125.658980 125.670568 125.681360 A5 112.209485 112.185564 112.162591 112.140460 112.119083 A6 122.157324 122.167901 122.178429 122.188972 122.199556 A7 109.670489 109.667727 109.665080 109.662549 109.660141 A8 109.741874 109.744314 109.746182 109.748719 109.751760 A9 109.741113 109.743817 109.746925 109.749211 109.750837 A10 110.148071 110.146879 110.145810 110.144622 110.143344 A11 110.148170 110.146924 110.145612 110.144472 110.143474 A12 107.359793 107.359960 107.360120 107.360260 107.360375 A13 130.011574 130.140116 130.268058 130.395321 130.522052 A14 108.182560 108.142182 108.103315 108.065862 108.029735 A15 109.670483 109.667721 109.665077 109.662544 109.660133 A16 109.741195 109.743898 109.746981 109.749272 109.750925 A17 109.741827 109.744269 109.746163 109.748697 109.751713 A18 110.148200 110.146958 110.145650 110.144507 110.143499 A19 110.148018 110.146822 110.145746 110.144560 110.143292 A20 107.359787 107.359954 107.360113 107.360253 107.360368 A21 130.006430 130.134549 130.262030 130.388795 130.514987 A22 108.182901 108.142537 108.103694 108.066252 108.030126 A23 179.647267 179.548451 179.448770 179.348331 179.247048 A24 179.654530 179.556268 179.457173 179.357384 179.256818 A25 179.999150 179.999130 179.999082 179.999219 179.999440 A26 180.001095 180.001089 180.000998 180.000920 180.000907 D1 0.002527 0.001645 -0.001917 -0.001059 0.002979 D2 121.128406 121.125948 121.121044 121.120331 121.122640 D3 -121.123529 -121.122725 -121.124477 -121.122151 -121.116924 D4 -180.001992 -180.000908 180.002982 180.001933 -180.002545 D5 -58.876113 -58.876605 -58.874057 -58.876677 -58.882884 D6 58.871952 58.874723 58.880422 58.880841 58.877552 D7 -180.002691 -180.001569 180.002555 180.001406 -180.003353 D8 0.002251 0.001224 -0.002806 -0.001869 0.002695 D9 180.002332 180.001275 -180.002594 -180.001555 180.002878 D10 -0.002006 -0.001176 0.002108 0.001317 -0.002425 D11 -0.001884 -0.000902 0.002836 0.001909 -0.002381 D12 121.124271 121.123571 121.125490 121.123093 121.117621 D13 -121.127677 -121.125116 -121.120044 -121.119402 -121.121959 D14 180.002732 180.001657 -180.002395 -180.001320 180.003309 D15 -58.871114 -58.873870 -58.879741 -58.880135 -58.876688 D16 58.876938 58.877444 58.874725 58.877369 58.883731 D17 180.002384 180.001157 -180.003195 -180.002011 180.002970 D18 -0.002663 -0.001643 0.002529 0.001523 -0.003259 D19 -180.002499 -180.001382 180.002659 180.001588 -180.003013 D20 0.001933 0.001075 -0.002363 -0.001511 0.002449 D21 0.001844 0.000948 -0.002676 -0.001715 0.002531 D22 -0.002516 -0.001580 0.002107 0.001320 -0.002769 46 47 48 49 50 Eigenvalues -- -0.348111 -0.347836 -0.347573 -0.347320 -0.347077 R1 5.049999 5.079999 5.109999 5.139999 5.169999 R2 1.501473 1.501528 1.501582 1.501633 1.501681 R3 1.208992 1.208812 1.208640 1.208476 1.208317 R4 1.350759 1.350951 1.351135 1.351311 1.351481 R5 1.501472 1.501528 1.501581 1.501632 1.501680 R6 1.208992 1.208813 1.208641 1.208477 1.208318 R7 1.350759 1.350950 1.351134 1.351311 1.351480 R8 1.086539 1.086540 1.086541 1.086542 1.086543 R9 1.091603 1.091603 1.091603 1.091605 1.091605 R10 1.091602 1.091604 1.091604 1.091603 1.091604 R11 2.875608 2.906616 2.937600 2.968561 2.999502 R12 0.973708 0.973546 0.973393 0.973249 0.973111 R13 2.875970 2.907006 2.938019 2.969012 2.999987 R14 1.086540 1.086540 1.086541 1.086542 1.086543 R15 1.091602 1.091604 1.091604 1.091604 1.091604 R16 1.091603 1.091603 1.091603 1.091605 1.091605 R17 0.973709 0.973547 0.973394 0.973250 0.973113 A1 125.691490 125.701083 125.710282 125.719070 125.727439 A2 112.098349 112.078598 112.059785 112.041814 112.024595 A3 122.210161 122.220318 122.229933 122.239116 122.247965 A4 125.691483 125.701078 125.710279 125.719068 125.727439 A5 112.098485 112.078739 112.059937 112.041984 112.024776 A6 122.210033 122.220183 122.229784 122.238947 122.247785 A7 109.657853 109.655674 109.653597 109.651617 109.649733 A8 109.753898 109.755248 109.757396 109.760285 109.762128 A9 109.753205 109.756177 109.758147 109.759209 109.761190 A10 110.142252 110.141333 110.140283 110.139107 110.138147 A11 110.142346 110.141117 110.140106 110.139295 110.138321 A12 107.360470 107.360563 107.360667 107.360765 107.360835 A13 130.648202 130.773190 130.896049 131.016199 131.133730 A14 107.994928 107.961426 107.929199 107.898070 107.867928 A15 109.657844 109.655669 109.653592 109.651610 109.649726 A16 109.753284 109.756214 109.758182 109.759276 109.761247 A17 109.753863 109.755254 109.757407 109.760266 109.762122 A18 110.142366 110.141137 110.140117 110.139291 110.138309 A19 110.142205 110.141284 110.140240 110.139079 110.138125 A20 107.360463 107.360555 107.360659 107.360756 107.360826 A21 130.640554 130.764912 130.887094 131.006528 131.123308 A22 107.995331 107.961860 107.929660 107.898546 107.868425 A23 179.145131 179.043397 178.943064 178.844773 178.748434 A24 179.155660 179.054715 178.955217 178.857820 178.762425 A25 179.999432 179.999309 179.999501 179.999922 180.000026 A26 180.000856 180.000713 180.000583 180.000484 180.000274 D1 0.002114 -0.002590 -0.001931 0.003285 0.002634 D2 121.120414 121.114665 121.113991 121.117620 121.115807 D3 -121.116354 -121.119419 -121.117515 -121.111414 -121.110865 D4 -180.001609 180.003415 180.002474 -180.003358 -180.002666 D5 -58.883308 -58.879330 -58.881603 -58.889023 -58.889493 D6 58.879924 58.886587 58.886891 58.881943 58.883835 D7 -180.002272 180.003170 180.002208 -180.003939 -180.003047 D8 0.001804 -0.003408 -0.002618 0.003340 0.002762 D9 180.001898 -180.003160 -180.002282 180.003464 180.002722 D10 -0.001675 0.002604 0.001947 -0.002913 -0.002365 D11 -0.001565 0.003247 0.002436 -0.003150 -0.002591 D12 121.116989 121.120137 121.118068 121.111602 121.110945 D13 -121.119796 -121.113964 -121.113454 -121.117451 -121.115747 D14 180.002252 -180.003097 -180.002218 180.003772 180.002942 D15 -58.879194 -58.886208 -58.886586 -58.881477 -58.883522 D16 58.884021 58.879692 58.881892 58.889470 58.889787 D17 180.001858 -180.003797 -180.002726 180.003803 180.002991 D18 -0.002322 0.003152 0.002373 -0.003782 -0.003074 D19 -180.001985 180.003273 180.002351 -180.003615 -180.002814 D20 0.001679 -0.002817 -0.002116 0.003029 0.002497 D21 0.001702 -0.003079 -0.002283 0.003238 0.002658 D22 -0.001962 0.002767 0.002145 -0.003117 -0.002545 51 52 53 54 55 Eigenvalues -- -0.346844 -0.346620 -0.346405 -0.346199 -0.346001 R1 5.199999 5.229999 5.259999 5.289999 5.319999 R2 1.501729 1.501774 1.501817 1.501858 1.501897 R3 1.208165 1.208018 1.207878 1.207744 1.207616 R4 1.351644 1.351800 1.351951 1.352097 1.352236 R5 1.501728 1.501773 1.501816 1.501857 1.501896 R6 1.208166 1.208019 1.207879 1.207746 1.207618 R7 1.351643 1.351800 1.351951 1.352096 1.352236 R8 1.086543 1.086544 1.086545 1.086546 1.086546 R9 1.091604 1.091605 1.091607 1.091608 1.091606 R10 1.091606 1.091606 1.091605 1.091606 1.091608 R11 3.030429 3.061339 3.092227 3.123085 3.153918 R12 0.972980 0.972856 0.972739 0.972629 0.972525 R13 3.030950 3.061897 3.092826 3.123726 3.154602 R14 1.086544 1.086544 1.086545 1.086546 1.086546 R15 1.091606 1.091606 1.091606 1.091606 1.091608 R16 1.091605 1.091605 1.091607 1.091608 1.091606 R17 0.972982 0.972858 0.972740 0.972630 0.972526 A1 125.735382 125.742969 125.750259 125.757345 125.764158 A2 112.008027 111.992125 111.976958 111.962664 111.949101 A3 122.256590 122.264906 122.272783 122.279990 122.286740 A4 125.735382 125.742969 125.750260 125.757351 125.764167 A5 112.008210 111.992315 111.977164 111.962880 111.949320 A6 122.256408 122.264715 122.272575 122.279769 122.286513 A7 109.647943 109.646245 109.644626 109.643066 109.641556 A8 109.762937 109.764732 109.767590 109.769223 109.769461 A9 109.764083 109.765830 109.766346 109.767942 109.770828 A10 110.137406 110.136493 110.135393 110.134549 110.133997 A11 110.137180 110.136279 110.135641 110.134814 110.133749 A12 107.360878 107.360916 107.360967 107.361032 107.361095 A13 131.249042 131.362377 131.473522 131.581816 131.686934 A14 107.838715 107.810493 107.783269 107.757050 107.731663 A15 109.647939 109.646240 109.644616 109.643058 109.641553 A16 109.764088 109.765831 109.766393 109.767987 109.770813 A17 109.762982 109.764785 109.767599 109.769237 109.769535 A18 110.137169 110.136261 110.135609 110.134777 110.133719 A19 110.137380 110.136473 110.135387 110.134546 110.133984 A20 107.360868 107.360906 107.360957 107.361022 107.361083 A21 131.237825 131.350313 131.460555 131.567896 131.672014 A22 107.839242 107.811036 107.783818 107.757630 107.732290 A23 178.653595 178.560049 178.468137 178.378740 178.292135 A24 178.668583 178.576111 178.485340 178.397110 178.311711 A25 179.999834 179.999947 180.000360 180.000392 180.000058 A26 179.999986 179.999899 180.000009 179.999916 179.999560 D1 -0.003415 -0.003067 0.003669 0.003483 -0.004194 D2 121.109013 121.108264 121.113517 121.112322 121.104170 D3 -121.115404 -121.113996 -121.106669 -121.105862 -121.112078 D4 180.003835 180.003235 -180.004222 -180.003957 180.004397 D5 -58.883737 -58.885434 -58.894373 -58.895118 -58.887238 D6 58.891846 58.892305 58.885440 58.886698 58.896514 D7 180.004038 180.003465 -180.004418 -180.003970 180.005096 D8 -0.003911 -0.003445 0.004237 0.004191 -0.004331 D9 -180.003787 -180.003229 180.004136 180.003818 -180.004514 D10 0.003172 0.002820 -0.003438 -0.003323 0.003733 D11 0.003626 0.003163 -0.003969 -0.003848 0.004128 D12 121.115621 121.114088 121.106377 121.105498 121.111983 D13 -121.108815 -121.108192 -121.113833 -121.112709 -121.104286 D14 -180.003956 -180.003417 180.004303 180.003963 -180.004820 D15 -58.891962 -58.892493 -58.885351 -58.886691 -58.896965 D16 58.883603 58.885227 58.894440 58.895102 58.886766 D17 -180.004286 -180.003541 180.004858 180.004542 -180.004794 D18 0.004027 0.003675 -0.004215 -0.004027 0.005024 D19 180.003972 180.003370 -180.004318 -180.003988 180.004693 D20 -0.003306 -0.002946 0.003622 0.003509 -0.003896 D21 -0.003565 -0.003214 0.003737 0.003546 -0.004403 D22 0.003471 0.003081 -0.003789 -0.003759 0.003869 56 57 58 59 60 Eigenvalues -- -0.345811 -0.345629 -0.345454 -0.345286 -0.345125 R1 5.349999 5.379999 5.409999 5.439999 5.469999 R2 1.501934 1.501970 1.502004 1.502037 1.502067 R3 1.207493 1.207374 1.207260 1.207150 1.207046 R4 1.352371 1.352501 1.352627 1.352749 1.352868 R5 1.501933 1.501969 1.502003 1.502035 1.502066 R6 1.207494 1.207375 1.207261 1.207151 1.207047 R7 1.352371 1.352501 1.352627 1.352749 1.352867 R8 1.086547 1.086548 1.086548 1.086549 1.086549 R9 1.091607 1.091609 1.091610 1.091608 1.091608 R10 1.091609 1.091607 1.091608 1.091610 1.091611 R11 3.184731 3.215532 3.246318 3.277086 3.307823 R12 0.972426 0.972331 0.972241 0.972156 0.972078 R13 3.185462 3.216312 3.247150 3.277973 3.308767 R14 1.086547 1.086548 1.086548 1.086549 1.086549 R15 1.091609 1.091607 1.091608 1.091610 1.091611 R16 1.091607 1.091609 1.091610 1.091608 1.091608 R17 0.972427 0.972332 0.972242 0.972157 0.972079 A1 125.770685 125.776911 125.782941 125.788803 125.794634 A2 111.936111 111.923568 111.911566 111.900167 111.889497 A3 122.293203 122.299520 122.305492 122.311029 122.315868 A4 125.770695 125.776920 125.782949 125.788813 125.794650 A5 111.936339 111.923812 111.911815 111.900412 111.889751 A6 122.292966 122.299267 122.305235 122.310774 122.315598 A7 109.640102 109.638717 109.637381 109.636069 109.634780 A8 109.770887 109.773827 109.775399 109.775101 109.776138 A9 109.772421 109.772389 109.773644 109.776681 109.778221 A10 110.133236 110.132192 110.131424 110.131037 110.130420 A11 110.132952 110.132489 110.131789 110.130751 110.130028 A12 107.361147 107.361187 107.361218 107.361270 107.361373 A13 131.789312 131.889858 131.989259 132.087374 132.183074 A14 107.707048 107.683138 107.660018 107.637735 107.616388 A15 109.640099 109.638705 109.637367 109.636061 109.634774 A16 109.772400 109.772433 109.773696 109.776661 109.778193 A17 109.770968 109.773849 109.775415 109.775188 109.776234 A18 110.132920 110.132445 110.131743 110.130717 110.129997 A19 110.133223 110.132194 110.131427 110.131024 110.130402 A20 107.361136 107.361176 107.361208 107.361258 107.361360 A21 131.773343 131.872782 131.971015 132.067897 132.162296 A22 107.707693 107.683772 107.660655 107.638409 107.617100 A23 178.207776 178.124682 178.042272 177.960742 177.881411 A24 178.228657 178.146981 178.066054 177.986039 177.908265 A25 180.000176 180.000719 180.000653 179.999959 179.999944 A26 179.999421 179.999633 179.999695 179.999456 179.999443 D1 -0.004384 0.004219 0.004795 -0.004871 -0.005945 D2 121.103075 121.110225 121.109884 121.099997 121.098186 D3 -121.111311 -121.102375 -121.100992 -121.109186 -121.109336 D4 180.004420 -180.005026 -180.005493 180.005119 180.006129 D5 -58.888122 -58.899020 -58.900405 -58.890012 -58.889740 D6 58.897493 58.888380 58.888719 58.900805 58.902738 D7 180.005146 -180.004921 -180.005286 180.006164 180.007189 D8 -0.004515 0.005225 0.006007 -0.004804 -0.006068 D9 -180.004535 180.004851 180.005299 -180.005255 -180.006253 D10 0.003915 -0.004022 -0.004576 0.004334 0.005335 D11 0.004290 -0.004728 -0.005335 0.004784 0.005921 D12 121.111183 121.101857 121.100447 121.109065 121.109277 D13 -121.103225 -121.110769 -121.110457 -121.100145 -121.098270 D14 -180.004874 180.004986 180.005469 -180.005622 -180.006662 D15 -58.897981 -58.888429 -58.888749 -58.901342 -58.903306 D16 58.887611 58.898944 58.900347 58.889449 58.889146 D17 -180.004697 180.005976 180.006469 -180.005437 -180.006451 D18 0.005359 -0.004685 -0.005389 0.005987 0.007365 D19 180.004710 -180.005069 -180.005539 180.005430 180.006440 D20 -0.004086 0.004254 0.004830 -0.004558 -0.005637 D21 -0.004636 0.004194 0.004680 -0.005455 -0.006636 D22 0.004078 -0.004612 -0.005413 0.004094 0.005221 61 62 63 64 65 Eigenvalues -- -0.344970 -0.344820 -0.344677 -0.344539 -0.344407 R1 5.499999 5.529999 5.559999 5.589999 5.619999 R2 1.502095 1.502122 1.502147 1.502172 1.502196 R3 1.206947 1.206852 1.206759 1.206670 1.206584 R4 1.352983 1.353093 1.353201 1.353305 1.353405 R5 1.502094 1.502120 1.502146 1.502170 1.502194 R6 1.206948 1.206853 1.206761 1.206672 1.206585 R7 1.352982 1.353093 1.353200 1.353304 1.353405 R8 1.086550 1.086550 1.086551 1.086551 1.086552 R9 1.091611 1.091612 1.091610 1.091610 1.091613 R10 1.091609 1.091609 1.091612 1.091613 1.091611 R11 3.338529 3.369208 3.399871 3.430522 3.461166 R12 0.972004 0.971934 0.971866 0.971802 0.971740 R13 3.339531 3.370270 3.400997 3.431712 3.462425 R14 1.086550 1.086551 1.086551 1.086551 1.086552 R15 1.091609 1.091609 1.091612 1.091613 1.091611 R16 1.091611 1.091612 1.091610 1.091610 1.091613 R17 0.972005 0.971935 0.971867 0.971803 0.971741 A1 125.800390 125.806025 125.811411 125.816571 125.821460 A2 111.879462 111.869952 111.860796 111.851998 111.843462 A3 122.320146 122.324022 122.327792 122.331428 122.335078 A4 125.800413 125.806052 125.811440 125.816600 125.821489 A5 111.879742 111.870247 111.861083 111.852284 111.843763 A6 122.319843 122.323700 122.327475 122.331114 122.334746 A7 109.633533 109.632342 109.631200 109.630075 109.628957 A8 109.779210 109.780753 109.779837 109.780464 109.783869 A9 109.777561 109.778368 109.781613 109.783248 109.782017 A10 110.129433 110.128753 110.128561 110.128087 110.127084 A11 110.129767 110.129237 110.128232 110.127549 110.127446 A12 107.361506 107.361606 107.361661 107.361726 107.361822 A13 132.275184 132.363667 132.449385 132.533270 132.615940 A14 107.595766 107.575674 107.556026 107.537065 107.518799 A15 109.633522 109.632329 109.631194 109.630069 109.628940 A16 109.777618 109.778444 109.781599 109.783215 109.782091 A17 109.779227 109.780753 109.779925 109.780571 109.783876 A18 110.129722 110.129189 110.128201 110.127525 110.127406 A19 110.129429 110.128750 110.128538 110.128057 110.127072 A20 107.361494 107.361593 107.361648 107.361713 107.361810 A21 132.253050 132.340140 132.424430 132.506829 132.587940 A22 107.596499 107.576433 107.556824 107.537869 107.519577 A23 177.805519 177.733108 177.663091 177.594345 177.526115 A24 177.833992 177.763255 177.694976 177.628078 177.561804 A25 180.000794 180.001018 180.000289 180.000222 180.001183 A26 179.999717 179.999549 179.998862 179.998666 179.999242 D1 0.004902 0.006616 -0.005475 -0.007907 0.005619 D2 121.107533 121.108354 121.096318 121.093358 121.105308 D3 -121.098385 -121.096041 -121.106624 -121.108156 -121.094787 D4 -180.005750 -180.007393 180.005922 180.008401 -180.006411 D5 -58.903119 -58.905655 -58.892285 -58.890333 -58.906721 D6 58.890962 58.889950 58.904773 58.908153 58.893183 D7 -180.005577 -180.007241 180.007094 180.009660 -180.006282 D8 0.006120 0.008144 -0.005424 -0.008254 0.006933 D9 180.005553 180.007197 -180.005982 -180.008383 180.006352 D10 -0.004671 -0.006248 0.004956 0.007268 -0.005191 D11 -0.005405 -0.007168 0.005519 0.008111 -0.005985 D12 121.097885 121.095501 121.106645 121.108334 121.094443 D13 -121.108062 -121.108925 -121.096324 -121.093209 -121.105686 D14 180.005784 180.007535 -180.006348 -180.008897 180.006633 D15 -58.890926 -58.889796 -58.905222 -58.908675 -58.892939 D16 58.903127 58.905778 58.891808 58.889783 58.906932 D17 180.006976 180.008788 -180.006153 -180.008778 180.007968 D18 -0.005311 -0.007359 0.006881 0.009904 -0.005893 D19 -180.005846 -180.007504 180.006266 180.008765 -180.006596 D20 0.004892 0.006607 -0.005123 -0.007557 0.005513 D21 0.004639 0.006503 -0.005999 -0.008578 0.005355 D22 -0.005504 -0.007219 0.004857 0.007423 -0.006001 66 67 68 69 70 Eigenvalues -- -0.344279 -0.344156 -0.344038 -0.343925 -0.343815 R1 5.649999 5.679999 5.709999 5.739999 5.769999 R2 1.502219 1.502240 1.502259 1.502278 1.502295 R3 1.206501 1.206422 1.206348 1.206276 1.206206 R4 1.353503 1.353597 1.353689 1.353777 1.353863 R5 1.502217 1.502238 1.502257 1.502276 1.502293 R6 1.206503 1.206424 1.206349 1.206277 1.206208 R7 1.353502 1.353597 1.353688 1.353776 1.353863 R8 1.086552 1.086553 1.086553 1.086554 1.086554 R9 1.091614 1.091611 1.091610 1.091614 1.091616 R10 1.091610 1.091614 1.091615 1.091612 1.091611 R11 3.491796 3.522406 3.552984 3.583537 3.614064 R12 0.971681 0.971625 0.971574 0.971525 0.971478 R13 3.493126 3.523809 3.554462 3.585092 3.615697 R14 1.086552 1.086553 1.086553 1.086554 1.086554 R15 1.091610 1.091614 1.091615 1.091612 1.091611 R16 1.091614 1.091611 1.091611 1.091614 1.091616 R17 0.971682 0.971627 0.971575 0.971526 0.971479 A1 125.826235 125.830944 125.835667 125.840219 125.844622 A2 111.835314 111.827598 111.820413 111.813585 111.807137 A3 122.338449 122.341456 122.343917 122.346195 122.348236 A4 125.826267 125.830986 125.835718 125.840276 125.844684 A5 111.835626 111.827906 111.820729 111.813933 111.807497 A6 122.338104 122.341107 122.343548 122.345789 122.347814 A7 109.627874 109.626847 109.625870 109.624904 109.623923 A8 109.785591 109.784022 109.784069 109.787771 109.789738 A9 109.782393 109.785964 109.787742 109.785748 109.785522 A10 110.126415 110.126407 110.126118 110.125138 110.124491 A11 110.127046 110.126033 110.125394 110.125521 110.125313 A12 107.361919 107.362005 107.362123 107.362273 107.362406 A13 132.697505 132.777108 132.853341 132.925579 132.994057 A14 107.501226 107.484232 107.467898 107.452060 107.436714 A15 109.627853 109.626837 109.625865 109.624889 109.623903 A16 109.782501 109.785963 109.787706 109.785841 109.785666 A17 109.785567 109.784105 109.784187 109.787766 109.789685 A18 110.127004 110.126012 110.125380 110.125487 110.125271 A19 110.126406 110.126370 110.126070 110.125113 110.124476 A20 107.361907 107.361991 107.362108 107.362259 107.362393 A21 132.667871 132.745777 132.820259 132.890707 132.957373 A22 107.502012 107.485091 107.468818 107.452976 107.437625 A23 177.458580 177.392796 177.330281 177.271450 177.216096 A24 177.496252 177.432433 177.371936 177.315243 177.262084 A25 180.001283 180.000094 179.999894 180.001364 180.001917 A26 179.999463 179.998878 179.998656 179.999237 179.999187 D1 0.009001 -0.005987 -0.010401 0.006252 0.011955 D2 121.107762 121.093095 121.088386 121.103369 121.108068 D3 -121.090962 -121.104334 -121.107812 -121.091622 -121.085720 D4 -180.009813 180.006710 180.011302 -180.006994 -180.012911 D5 -58.911052 -58.894208 -58.889911 -58.909876 -58.916798 D6 58.890224 58.908363 58.913891 58.895132 58.889414 D7 -180.009815 180.007984 180.012779 -180.006945 -180.013146 D8 0.010855 -0.005967 -0.011069 0.007611 0.014181 D9 180.009720 -180.006684 -180.011213 180.006967 180.012841 D10 -0.008335 0.005500 0.009613 -0.005742 -0.011018 D11 -0.009476 0.006240 0.010889 -0.006500 -0.012440 D12 121.090528 121.104586 121.108288 121.091417 121.085300 D13 -121.108233 -121.092875 -121.087941 -121.103610 -121.108527 D14 180.010231 -180.007007 -180.011772 180.007388 180.013603 D15 -58.889766 -58.908661 -58.914372 -58.894694 -58.888657 D16 58.911474 58.893878 58.889399 58.910279 58.917516 D17 180.011710 -180.006903 -180.011900 180.008805 180.015382 D18 -0.009941 0.007651 0.013000 -0.006457 -0.013239 D19 -180.010104 180.006971 180.011670 -180.007245 -180.013298 D20 0.008807 -0.005740 -0.010075 0.006082 0.011690 D21 0.008778 -0.006845 -0.011453 0.005908 0.011984 D22 -0.009575 0.005173 0.009738 -0.006550 -0.012209 71 72 73 74 75 Eigenvalues -- -0.343710 -0.343608 -0.343510 -0.343415 -0.343324 R1 5.799999 5.829999 5.859999 5.889999 5.919999 R2 1.502311 1.502327 1.502343 1.502357 1.502370 R3 1.206139 1.206073 1.206010 1.205948 1.205890 R4 1.353947 1.354029 1.354108 1.354185 1.354259 R5 1.502309 1.502325 1.502341 1.502355 1.502368 R6 1.206141 1.206075 1.206011 1.205950 1.205892 R7 1.353946 1.354028 1.354107 1.354184 1.354259 R8 1.086554 1.086555 1.086555 1.086555 1.086556 R9 1.091612 1.091611 1.091616 1.091618 1.091614 R10 1.091615 1.091617 1.091613 1.091611 1.091616 R11 3.644573 3.675066 3.705549 3.736020 3.766474 R12 0.971432 0.971389 0.971347 0.971307 0.971269 R13 3.646287 3.676862 3.707430 3.737989 3.768533 R14 1.086554 1.086555 1.086555 1.086555 1.086556 R15 1.091615 1.091617 1.091613 1.091611 1.091616 R16 1.091612 1.091611 1.091616 1.091618 1.091614 R17 0.971434 0.971391 0.971348 0.971308 0.971271 A1 125.848846 125.852970 125.856974 125.860931 125.864891 A2 111.800955 111.794949 111.789043 111.783354 111.778049 A3 122.350198 122.352074 122.353982 122.355707 122.357058 A4 125.848909 125.853035 125.857039 125.860999 125.864970 A5 111.801300 111.795288 111.789409 111.783736 111.778414 A6 122.349790 122.351670 122.353550 122.355256 122.356614 A7 109.622940 109.621971 109.621050 109.620193 109.619396 A8 109.787497 109.787007 109.791255 109.793682 109.790633 A9 109.789565 109.791794 109.789126 109.788218 109.792755 A10 110.124665 110.124520 110.123470 110.122773 110.123149 A11 110.124262 110.123571 110.123864 110.123832 110.122733 A12 107.362503 107.362607 107.362741 107.362842 107.362905 A13 133.059402 133.122289 133.183473 133.243605 133.302447 A14 107.421723 107.407187 107.393054 107.379276 107.365851 A15 109.622931 109.621966 109.621029 109.620164 109.619383 A16 109.789572 109.791742 109.789230 109.788398 109.792767 A17 109.787579 109.787146 109.791247 109.793603 109.790716 A18 110.124243 110.123564 110.123832 110.123788 110.122717 A19 110.124619 110.124461 110.123440 110.122758 110.123098 A20 107.362488 107.362592 107.362727 107.362829 107.362891 A21 133.020873 133.081856 133.141062 133.199151 133.255903 A22 107.422682 107.408171 107.394008 107.380227 107.366882 A23 177.163575 177.113144 177.064005 177.015739 176.968774 A24 177.211757 177.163606 177.116865 177.071037 177.026471 A25 180.000586 180.000204 180.001916 180.002464 180.000431 A26 179.997995 179.997477 179.998447 179.998926 179.997882 D1 -0.006434 -0.013593 0.006696 0.015578 -0.006701 D2 121.090264 121.083025 121.101461 121.109211 121.087878 D3 -121.102334 -121.108410 -121.088861 -121.080078 -121.100453 D4 180.007354 180.014876 -180.007460 -180.016801 180.007770 D5 -58.895948 -58.888506 -58.912695 -58.923167 -58.897651 D6 58.911453 58.920058 58.896982 58.887544 58.914018 D7 180.008737 180.016700 -180.007351 -180.017156 180.009427 D8 -0.006416 -0.014591 0.008209 0.018437 -0.006481 D9 -180.007241 -180.014644 180.007537 180.016767 -180.007630 D10 0.005988 0.012670 -0.006045 -0.014297 0.006253 D11 0.006815 0.014327 -0.006871 -0.016146 0.007156 D12 121.102726 121.109132 121.088741 121.079597 121.100926 D13 -121.089907 -121.082337 -121.101623 -121.109738 -121.087444 D14 -180.007559 -180.015400 180.007968 180.017739 -180.007950 D15 -58.911648 -58.920594 -58.896420 -58.886519 -58.914179 D16 58.895719 58.887936 58.913216 58.924147 58.897451 D17 -180.007439 -180.015674 180.009631 180.020010 -180.007754 D18 0.008359 0.016999 -0.006680 -0.017238 0.008851 D19 180.007656 180.015354 -180.007765 -180.017376 180.008010 D20 -0.006136 -0.013167 0.006471 0.015133 -0.006481 D21 -0.007010 -0.014479 0.006515 0.015656 -0.007647 D22 0.005996 0.013302 -0.006655 -0.015760 0.005872 76 77 78 79 80 Eigenvalues -- -0.343236 -0.343151 -0.343069 -0.342990 -0.342913 R1 5.949999 5.979999 6.009999 6.039999 6.070000 R2 1.502382 1.502394 1.502405 1.502415 1.502433 R3 1.205835 1.205782 1.205731 1.205681 1.205611 R4 1.354332 1.354402 1.354470 1.354536 1.354590 R5 1.502380 1.502392 1.502403 1.502413 1.502431 R6 1.205837 1.205784 1.205733 1.205683 1.205613 R7 1.354331 1.354402 1.354470 1.354536 1.354590 R8 1.086556 1.086556 1.086556 1.086556 1.086557 R9 1.091611 1.091617 1.091620 1.091614 1.091622 R10 1.091619 1.091614 1.091611 1.091617 1.091611 R11 3.796902 3.827308 3.857697 3.888069 3.918655 R12 0.971234 0.971201 0.971169 0.971137 0.971077 R13 3.799052 3.829549 3.860031 3.890499 3.921189 R14 1.086556 1.086556 1.086556 1.086557 1.086557 R15 1.091619 1.091614 1.091611 1.091617 1.091612 R16 1.091611 1.091617 1.091620 1.091615 1.091622 R17 0.971236 0.971202 0.971170 0.971139 0.971079 A1 125.868822 125.872624 125.876202 125.879663 125.879939 A2 111.773170 111.768595 111.764191 111.759984 111.753013 A3 122.357997 122.358779 122.359593 122.360351 122.367029 A4 125.868913 125.872722 125.876303 125.879770 125.880019 A5 111.773529 111.768989 111.764606 111.760372 111.753367 A6 122.357547 122.358288 122.359076 122.359856 122.366592 A7 109.618608 109.617788 109.616951 109.616133 109.615492 A8 109.789286 109.794036 109.797072 109.793242 109.799221 A9 109.795441 109.791898 109.790117 109.795323 109.791164 A10 110.123231 110.122149 110.121388 110.121952 110.120518 A11 110.122012 110.122543 110.122742 110.121551 110.122103 A12 107.363023 107.363220 107.363396 107.363495 107.363222 A13 133.358850 133.412052 133.462099 133.509466 133.564157 A14 107.352981 107.340665 107.328658 107.316885 107.304041 A15 109.618604 109.617766 109.616918 109.616118 109.615452 A16 109.795364 109.792006 109.790332 109.795336 109.791387 A17 109.789455 109.794029 109.796964 109.793330 109.799104 A18 110.122011 110.122510 110.122689 110.121531 110.122048 A19 110.123160 110.122116 110.121379 110.121903 110.120517 A20 107.363007 107.363207 107.363385 107.363480 107.363214 A21 133.310181 133.361219 133.409078 133.454232 133.506625 A22 107.354068 107.341719 107.329692 107.317989 107.304922 A23 176.924109 176.882276 176.843233 176.806663 176.757776 A24 176.984261 176.945003 176.908563 176.874558 176.828850 A25 179.999572 180.001760 180.002850 180.000545 180.002072 A26 179.997467 179.998805 179.999321 179.997604 179.999311 D1 -0.017521 0.006877 0.019884 -0.006760 0.023974 D2 121.077334 121.099692 121.111321 121.085905 121.114354 D3 -121.110057 -121.086731 -121.074132 -121.098614 -121.069400 D4 180.019214 -180.007714 -180.021534 180.007858 179.973716 D5 -58.885931 -58.914900 -58.930097 -58.899477 -58.935904 D6 58.926678 58.898677 58.884450 58.916004 58.880342 D7 180.021580 -180.007465 -180.022062 180.009753 -180.026511 D8 -0.018805 0.008578 0.023476 -0.006319 0.028755 D9 -180.018963 180.007736 180.021387 -180.007769 -179.973739 D10 0.016278 -0.006262 -0.018343 0.006252 -0.021951 D11 0.018464 -0.007064 -0.020683 0.007160 -0.024944 D12 121.110983 121.086603 121.073433 121.099030 121.068531 D13 -121.076444 -121.099864 -121.112070 -121.085532 -121.115278 D14 -180.019917 180.008225 180.022658 -180.008086 -179.972468 D15 -58.927398 -58.898108 -58.883226 -58.916217 -58.878993 D16 58.885174 58.915425 58.931271 58.899222 58.937198 D17 -180.020425 180.010074 180.025462 -180.007778 -179.969875 D18 0.021770 -0.006735 -0.022189 0.008985 -0.027579 D19 180.019761 -180.008054 -180.022222 180.008168 179.972705 D20 -0.017059 0.006613 0.019353 -0.006456 0.023045 D21 -0.019078 0.006236 0.019873 -0.007759 0.023857 D22 0.016605 -0.007295 -0.020308 0.005722 -0.025345 81 82 83 84 85 Eigenvalues -- -0.342839 -0.342768 -0.342699 -0.342633 -0.342569 R1 6.100000 6.129999 6.159999 6.189999 6.219999 R2 1.502466 1.502451 1.502465 1.502473 1.502479 R3 1.205497 1.205545 1.205500 1.205456 1.205413 R4 1.354622 1.354727 1.354775 1.354831 1.354890 R5 1.502464 1.502449 1.502462 1.502470 1.502476 R6 1.205498 1.205546 1.205502 1.205458 1.205416 R7 1.354624 1.354727 1.354774 1.354831 1.354889 R8 1.086557 1.086558 1.086558 1.086558 1.086558 R9 1.091620 1.091616 1.091615 1.091615 1.091616 R10 1.091620 1.091617 1.091616 1.091616 1.091616 R11 3.949983 3.979895 4.010371 4.040703 4.070923 R12 0.970959 0.971068 0.971033 0.971004 0.970978 R13 3.952664 3.982714 4.013328 4.043796 4.074148 R14 1.086557 1.086558 1.086558 1.086558 1.086558 R15 1.091620 1.091617 1.091616 1.091616 1.091616 R16 1.091620 1.091616 1.091615 1.091615 1.091616 R17 0.970963 0.971070 0.971033 0.971005 0.970979 A1 125.873069 125.888956 125.892183 125.895215 125.898282 A2 111.739767 111.746595 111.742682 111.739112 111.735902 A3 122.387162 122.364450 122.365135 122.365673 122.365815 A4 125.873084 125.889127 125.892395 125.895426 125.898490 A5 111.739712 111.746853 111.743237 111.739740 111.736504 A6 122.387203 122.364020 122.364369 122.364834 122.365007 A7 109.615270 109.613995 109.613047 109.612263 109.611616 A8 109.797056 109.796168 109.796006 109.796513 109.797145 A9 109.797364 109.796091 109.796188 109.796680 109.797260 A10 110.120339 110.120902 110.120952 110.120745 110.120489 A11 110.120193 110.120852 110.120839 110.120640 110.120382 A12 107.361501 107.363771 107.364787 107.365010 107.364982 A13 133.684162 133.784378 133.852432 133.896541 133.922878 A14 107.289631 107.288105 107.276440 107.265674 107.255250 A15 109.615235 109.613968 109.613048 109.612271 109.611619 A16 109.797343 109.796195 109.796283 109.796738 109.797297 A17 109.797146 109.796188 109.796054 109.796570 109.797214 A18 110.120186 110.120810 110.120788 110.120579 110.120309 A19 110.120304 110.120870 110.120900 110.120707 110.120469 A20 107.361512 107.363749 107.364747 107.364984 107.364965 A21 133.623847 133.720119 133.784516 133.825399 133.848697 A22 107.289828 107.289144 107.278014 107.267342 107.256871 A23 176.630984 176.555521 176.498700 176.464631 176.448229 A24 176.707181 176.634263 176.580394 176.549905 176.537253 A25 179.995020 179.994329 179.995810 179.998041 180.000536 A26 180.004432 180.009038 180.008660 180.005477 180.001235 D1 -0.005320 -0.001262 -0.001559 -0.001738 -0.001801 D2 121.086390 121.089690 121.088836 121.088194 121.087737 D3 -121.097052 -121.092283 -121.091948 -121.091721 -121.091483 D4 180.006430 180.000729 180.000315 179.999948 179.999659 D5 -58.901859 -58.908320 -58.909289 -58.910120 -58.910804 D6 58.914698 58.909708 58.909927 58.909965 58.909976 D7 -179.992347 -179.998250 -179.998964 180.000264 179.999617 D8 -0.005272 -0.000439 -0.001025 -0.001590 -0.001988 D9 -180.005641 179.998184 179.997836 179.998299 179.998944 D10 0.005635 0.000094 -0.000367 -0.000084 0.000344 D11 0.005705 0.001140 0.001274 0.001314 0.001333 D12 121.097446 121.092206 121.091696 121.091302 121.090994 D13 -121.086050 -121.089814 -121.089124 -121.088651 -121.088269 D14 -180.006876 -180.000851 -180.000583 -180.000290 -180.000007 D15 -58.915134 -58.909786 -58.910161 -58.910302 -58.910346 D16 58.901369 58.908194 58.909019 58.909745 58.910391 D17 179.993067 179.998202 179.998011 179.998202 179.998620 D18 0.006905 0.000392 0.000053 -0.000034 0.000093 D19 180.005596 -179.999350 -179.998751 -179.998561 -179.998597 D20 -0.006477 -0.001260 -0.000531 -0.000100 0.000118 D21 -0.011772 -0.007094 -0.005215 -0.002537 0.000482 D22 -0.000605 -0.006211 -0.004427 -0.001450 0.001981 86 87 88 89 90 Eigenvalues -- -0.342506 -0.342446 -0.342388 -0.342331 -0.342277 R1 6.249999 6.279999 6.309999 6.339999 6.369999 R2 1.502484 1.502488 1.502493 1.502497 1.502502 R3 1.205373 1.205334 1.205297 1.205260 1.205225 R4 1.354947 1.355002 1.355054 1.355105 1.355154 R5 1.502480 1.502485 1.502490 1.502494 1.502499 R6 1.205375 1.205336 1.205299 1.205262 1.205227 R7 1.354946 1.355001 1.355054 1.355105 1.355154 R8 1.086558 1.086558 1.086558 1.086558 1.086558 R9 1.091616 1.091617 1.091617 1.091618 1.091618 R10 1.091617 1.091617 1.091618 1.091618 1.091618 R11 4.101065 4.131161 4.161239 4.191321 4.221419 R12 0.970953 0.970929 0.970905 0.970882 0.970859 R13 4.104421 4.134648 4.164859 4.195075 4.225311 R14 1.086558 1.086558 1.086558 1.086558 1.086558 R15 1.091617 1.091617 1.091618 1.091618 1.091618 R16 1.091616 1.091617 1.091617 1.091618 1.091618 R17 0.970954 0.970930 0.970906 0.970883 0.970861 A1 125.901302 125.904233 125.907073 125.909826 125.912494 A2 111.732954 111.730137 111.727371 111.724628 111.721933 A3 122.365744 122.365631 122.365556 122.365547 122.365572 A4 125.901504 125.904425 125.907253 125.909993 125.912653 A5 111.733510 111.730657 111.727865 111.725104 111.722398 A6 122.364986 122.364918 122.364882 122.364903 122.364949 A7 109.610995 109.610378 109.609781 109.609209 109.608656 A8 109.797768 109.798363 109.798922 109.799440 109.799916 A9 109.797827 109.798366 109.798874 109.799351 109.799798 A10 110.120245 110.120018 110.119805 110.119605 110.119417 A11 110.120131 110.119900 110.119688 110.119494 110.119315 A12 107.364930 107.364893 107.364869 107.364862 107.364880 A13 133.936828 133.943455 133.947255 133.951879 133.960016 A14 107.245033 107.235000 107.225169 107.215571 107.206245 A15 109.610990 109.610367 109.609763 109.609185 109.608626 A16 109.797859 109.798401 109.798918 109.799407 109.799866 A17 109.797846 109.798442 109.798996 109.799504 109.799967 A18 110.120053 110.119826 110.119624 110.119444 110.119281 A19 110.120234 110.120005 110.119784 110.119573 110.119372 A20 107.364914 107.364877 107.364855 107.364850 107.364870 A21 133.859667 133.863311 133.864084 133.865607 133.870554 A22 107.246586 107.236486 107.226596 107.216951 107.207586 A23 176.444190 176.447337 176.453081 176.457713 176.458540 A24 176.536967 176.543862 176.553377 176.561827 176.566538 A25 180.002875 180.004712 180.005842 180.006216 180.005899 A26 179.997093 179.993743 179.991542 179.990590 179.990804 D1 -0.001734 -0.001549 -0.001275 -0.000947 -0.000601 D2 121.087444 121.087294 121.087262 121.087309 121.087390 D3 -121.091126 -121.090641 -121.090060 -121.089425 -121.088769 D4 179.999447 179.999320 179.999281 179.999320 179.999421 D5 -58.911376 -58.911836 -58.912182 -58.912424 -58.912587 D6 58.910054 58.910229 58.910496 58.910842 58.911254 D7 179.999178 179.998984 179.999034 179.999292 179.999700 D8 -0.002120 -0.001972 -0.001577 -0.001002 -0.000325 D9 179.999513 -180.000060 -179.999775 -179.999618 -179.999565 D10 0.000645 0.000774 0.000758 0.000639 0.000457 D11 0.001315 0.001258 0.001161 0.001032 0.000875 D12 121.090675 121.090322 121.089936 121.089524 121.089084 D13 -121.087941 -121.087663 -121.087439 -121.087266 -121.087134 D14 -179.999731 -179.999483 -179.999286 -179.999157 -179.999103 D15 -58.910371 -58.910419 -58.910511 -58.910665 -58.910894 D16 58.911013 58.911597 58.912114 58.912546 58.912888 D17 179.999193 -180.000159 -179.999512 -179.998925 -179.998443 D18 0.000344 0.000656 0.000980 0.001282 0.001533 D19 -179.998762 -179.999006 -179.999292 180.000414 180.000140 D20 0.000234 0.000283 0.000279 0.000234 0.000162 D21 0.003314 0.005475 0.006675 0.006833 0.006040 D22 0.005121 0.007414 0.008563 0.008515 0.007402 91 92 93 94 95 Eigenvalues -- -0.342224 -0.342173 -0.342124 -0.342076 -0.342030 R1 6.399999 6.429999 6.459999 6.489999 6.519999 R2 1.502507 1.502512 1.502518 1.502523 1.502527 R3 1.205191 1.205158 1.205126 1.205096 1.205068 R4 1.355202 1.355247 1.355292 1.355335 1.355377 R5 1.502504 1.502509 1.502515 1.502520 1.502524 R6 1.205193 1.205160 1.205128 1.205098 1.205070 R7 1.355201 1.355247 1.355292 1.355335 1.355377 R8 1.086558 1.086558 1.086558 1.086558 1.086558 R9 1.091618 1.091619 1.091619 1.091619 1.091619 R10 1.091619 1.091619 1.091619 1.091619 1.091619 R11 4.251545 4.281702 4.311885 4.342084 4.372286 R12 0.970838 0.970818 0.970799 0.970783 0.970767 R13 4.255578 4.285881 4.316212 4.346559 4.376912 R14 1.086558 1.086558 1.086558 1.086558 1.086558 R15 1.091619 1.091619 1.091619 1.091619 1.091619 R16 1.091619 1.091619 1.091619 1.091619 1.091619 R17 0.970840 0.970820 0.970802 0.970785 0.970769 A1 125.915086 125.917588 125.920004 125.922351 125.924638 A2 111.719293 111.716708 111.714259 111.712004 111.709892 A3 122.365621 122.365705 122.365737 122.365645 122.365470 A4 125.915243 125.917747 125.920174 125.922540 125.924845 A5 111.719745 111.717153 111.714703 111.712454 111.710357 A6 122.365012 122.365100 122.365122 122.365006 122.364798 A7 109.608111 109.607562 109.606991 109.606389 109.605772 A8 109.800352 109.800748 109.801109 109.801435 109.801737 A9 109.800220 109.800616 109.800992 109.801350 109.801692 A10 110.119239 110.119075 110.118923 110.118784 110.118659 A11 110.119152 110.119005 110.118871 110.118751 110.118644 A12 107.364929 107.365015 107.365157 107.365356 107.365587 A13 133.973353 133.992597 134.017150 134.045241 134.074725 A14 107.197205 107.188491 107.180239 107.172489 107.165115 A15 109.608076 109.607524 109.606950 109.606347 109.605729 A16 109.800301 109.800708 109.801090 109.801450 109.801791 A17 109.800392 109.800780 109.801134 109.801458 109.801763 A18 110.119132 110.118996 110.118870 110.118752 110.118642 A19 110.119182 110.119008 110.118851 110.118710 110.118586 A20 107.364920 107.365008 107.365151 107.365351 107.365581 A21 133.880596 133.896448 133.917525 133.942078 133.967984 A22 107.198521 107.189783 107.181519 107.173787 107.166455 A23 176.453867 176.442940 176.426317 176.405808 176.383634 A24 176.565824 176.558937 176.546391 176.529946 176.511818 A25 180.005037 180.003818 180.002465 180.001196 180.000167 A26 179.991972 179.993807 179.995964 179.998083 179.999873 D1 -0.000269 0.000024 0.000246 0.000382 0.000444 D2 121.087463 121.087494 121.087438 121.087273 121.087022 D3 -121.088121 -121.087508 -121.086950 -121.086462 -121.086048 D4 179.999564 179.999728 179.999906 180.000086 180.000243 D5 -58.912704 -58.912802 -58.912902 -58.913023 -58.913178 D6 58.911712 58.912196 58.912710 58.913242 58.913752 D7 180.000193 -179.999297 -179.998811 -179.998387 -179.998062 D8 0.000376 0.001028 0.001563 0.001939 0.002158 D9 -179.999590 -179.999672 -179.999800 -179.999956 -180.000103 D10 0.000250 0.000044 -0.000127 -0.000240 -0.000295 D11 0.000697 0.000508 0.000328 0.000172 0.000038 D12 121.088616 121.088127 121.087624 121.087120 121.086630 D13 -121.087030 -121.086940 -121.086831 -121.086682 -121.086508 D14 -179.999123 -179.999211 -179.999364 -179.999572 -179.999799 D15 -58.911204 -58.911592 -58.912068 -58.912623 -58.913206 D16 58.913150 58.913341 58.913477 58.913575 58.913656 D17 -179.998087 -179.997867 -179.997783 -179.997814 -179.997912 D18 0.001715 0.001823 0.001878 0.001904 0.001908 D19 179.999908 179.999733 179.999640 179.999638 179.999702 D20 0.000081 0.000003 -0.000065 -0.000115 -0.000141 D21 0.004500 0.002486 0.000295 -0.001781 -0.003502 D22 0.005473 0.003053 0.000504 -0.001830 -0.003706 96 97 98 99 100 Eigenvalues -- -0.341986 -0.341942 -0.341900 -0.341859 -0.341820 R1 6.549999 6.579999 6.609999 6.639999 6.669999 R2 1.502532 1.502536 1.502540 1.502544 1.502547 R3 1.205040 1.205013 1.204986 1.204960 1.204935 R4 1.355418 1.355458 1.355497 1.355535 1.355572 R5 1.502528 1.502533 1.502537 1.502540 1.502544 R6 1.205042 1.205015 1.204989 1.204962 1.204937 R7 1.355418 1.355458 1.355497 1.355535 1.355572 R8 1.086558 1.086558 1.086558 1.086558 1.086558 R9 1.091619 1.091619 1.091619 1.091619 1.091619 R10 1.091619 1.091619 1.091619 1.091619 1.091619 R11 4.402485 4.432675 4.462853 4.493018 4.523168 R12 0.970752 0.970737 0.970722 0.970707 0.970693 R13 4.407262 4.437604 4.467935 4.498254 4.528561 R14 1.086559 1.086559 1.086559 1.086559 1.086559 R15 1.091619 1.091619 1.091619 1.091619 1.091619 R16 1.091619 1.091619 1.091619 1.091619 1.091619 R17 0.970754 0.970739 0.970724 0.970709 0.970694 A1 125.926865 125.929031 125.931151 125.933243 125.935309 A2 111.707856 111.705856 111.703886 111.701954 111.700086 A3 122.365278 122.365112 122.364963 122.364803 122.364605 A4 125.927085 125.929260 125.931383 125.933478 125.935548 A5 111.708339 111.706355 111.704399 111.702478 111.700616 A6 122.364576 122.364385 122.364217 122.364045 122.363836 A7 109.605167 109.604588 109.604038 109.603515 109.603016 A8 109.802027 109.802313 109.802598 109.802880 109.803159 A9 109.802020 109.802338 109.802647 109.802946 109.803234 A10 110.118541 110.118427 110.118316 110.118209 110.118106 A11 110.118543 110.118445 110.118347 110.118250 110.118153 A12 107.365815 107.366024 107.366210 107.366375 107.366526 A13 134.103873 134.131592 134.157355 134.181099 134.202976 A14 107.157947 107.150887 107.143900 107.136960 107.130098 A15 109.605124 109.604546 109.603996 109.603473 109.602974 A16 109.802115 109.802425 109.802725 109.803015 109.803294 A17 109.802059 109.802354 109.802648 109.802942 109.803229 A18 110.118535 110.118428 110.118320 110.118212 110.118107 A19 110.118473 110.118366 110.118264 110.118165 110.118070 A20 107.365809 107.366019 107.366205 107.366370 107.366521 A21 133.993528 134.017622 134.039736 134.059804 134.077981 A22 107.159335 107.152317 107.145365 107.138453 107.131606 A23 176.361609 176.340872 176.321993 176.305088 176.290004 A24 176.493854 176.477212 176.462471 176.449749 176.438895 A25 179.999447 179.999041 179.998908 179.998980 179.999191 A26 180.001171 180.001937 180.002226 180.002147 180.001821 D1 0.000452 0.000426 0.000375 0.000309 0.000237 D2 121.086719 121.086389 121.086045 121.085699 121.085355 D3 -121.085702 -121.085416 -121.085178 -121.084975 -121.084795 D4 180.000354 180.000411 180.000418 180.000387 180.000330 D5 -58.913379 -58.913626 -58.913911 -58.914224 -58.914552 D6 58.914200 58.914569 58.914866 58.915103 58.915298 D7 -179.997863 -179.997791 -179.997826 -179.997945 -179.998121 D8 0.002244 0.002226 0.002126 0.001970 0.001777 D9 -180.000205 -180.000251 -180.000252 -180.000220 -180.000174 D10 -0.000299 -0.000266 -0.000210 -0.000146 -0.000084 D11 -0.000083 -0.000190 -0.000280 -0.000350 -0.000396 D12 121.086163 121.085728 121.085332 121.084977 121.084663 D13 -121.086327 -121.086147 -121.085962 -121.085768 -121.085559 D14 -180.000010 -180.000186 -180.000318 -180.000406 -180.000455 D15 -58.913765 -58.914267 -58.914706 -58.915079 -58.915396 D16 58.913745 58.913858 58.914001 58.914176 58.914382 D17 -179.998030 -179.998142 -179.998240 -179.998324 -179.998399 D18 0.001891 0.001853 0.001801 0.001738 0.001666 D19 179.999788 179.999870 179.999934 179.999978 180.000004 D20 -0.000142 -0.000126 -0.000102 -0.000076 -0.000053 D21 -0.004732 -0.005439 -0.005667 -0.005507 -0.005069 D22 -0.005010 -0.005726 -0.005913 -0.005680 -0.005149 101 Eigenvalues -- -0.341781 R1 6.699999 R2 1.502551 R3 1.204910 R4 1.355609 R5 1.502547 R6 1.204912 R7 1.355609 R8 1.086558 R9 1.091619 R10 1.091619 R11 4.553306 R12 0.970679 R13 4.558856 R14 1.086559 R15 1.091619 R16 1.091619 R17 0.970681 A1 125.937343 A2 111.698304 A3 122.364353 A4 125.937585 A5 111.698838 A6 122.363577 A7 109.602531 A8 109.803433 A9 109.803511 A10 110.118009 A11 110.118058 A12 107.366672 A13 134.223180 A14 107.123348 A15 109.602488 A16 109.803564 A17 109.803511 A18 110.118004 A19 110.117979 A20 107.366668 A21 134.094453 A22 107.124876 A23 176.276531 A24 176.429682 A25 179.999480 A26 180.001354 D1 0.000161 D2 121.085015 D3 -121.084628 D4 180.000260 D5 -58.914886 D6 58.915471 D7 -179.998327 D8 0.001563 D9 -180.000126 D10 -0.000031 D11 -0.000415 D12 121.084387 D13 -121.085328 D14 -180.000471 D15 -58.915668 D16 58.914616 D17 -179.998471 D18 0.001590 D19 180.000019 D20 -0.000034 D21 -0.004456 D22 -0.004432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164159 0.000008 -1.496149 2 6 0 0.165472 0.000006 5.195737 3 6 0 0.137711 0.000004 6.698028 4 1 0 -0.892433 0.000041 7.043587 5 1 0 0.661034 -0.879595 7.077595 6 1 0 0.661099 0.879563 7.077599 7 8 0 -0.796861 0.000035 4.470666 8 8 0 1.434068 -0.000029 4.717888 9 1 0 1.374525 -0.000026 3.749037 10 6 0 -0.140117 0.000004 -2.998507 11 1 0 0.889169 0.000032 -3.346615 12 1 0 -0.664386 -0.879590 -3.376779 13 1 0 -0.664434 0.879568 -3.376783 14 8 0 0.799967 0.000039 -0.773468 15 8 0 -1.431572 -0.000031 -1.015172 16 1 0 -1.369665 -0.000029 -0.046468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 6.699999 0.000000 3 C 8.199735 1.502547 0.000000 4 H 8.570733 2.129252 1.086558 0.000000 5 H 8.658160 2.135572 1.091619 1.785547 0.000000 6 H 8.658165 2.135573 1.091619 1.785547 1.759158 7 O 6.000266 1.204912 2.415485 2.574695 3.113725 8 O 6.416275 1.355609 2.366748 3.289603 2.634281 9 H 5.466216 1.885404 3.197852 3.999145 3.515965 10 C 1.502551 8.199940 9.700515 10.070235 10.146102 11 H 2.129255 8.572952 10.072712 10.541840 10.463744 12 H 2.135577 8.657389 10.144889 10.459913 10.538058 13 H 2.135576 8.657394 10.144894 10.459907 10.683892 14 O 1.204910 6.002832 7.500789 7.998160 7.901408 15 O 1.355609 6.412951 7.871220 8.076773 8.405089 16 H 1.885423 5.462358 6.910890 7.106098 7.459869 6 7 8 9 10 6 H 0.000000 7 O 3.113731 0.000000 8 O 2.634275 2.244585 0.000000 9 H 3.515961 2.288157 0.970679 0.000000 10 C 10.146108 7.497990 7.875329 6.915453 0.000000 11 H 10.463739 7.997035 8.082890 7.112232 1.086559 12 H 10.683892 7.897701 8.408375 7.463782 1.091619 13 H 10.538081 7.897694 8.408394 7.463802 1.091619 14 O 7.901399 5.481861 5.527845 4.558856 2.415483 15 O 8.405112 5.522434 6.409358 5.529183 2.366743 16 H 7.459894 4.553306 5.528110 4.683635 3.197863 11 12 13 14 15 11 H 0.000000 12 H 1.785547 0.000000 13 H 1.785547 1.759158 0.000000 14 O 2.574693 3.113729 3.113726 0.000000 15 O 3.289600 2.634271 2.634275 2.244591 0.000000 16 H 3.999163 3.515967 3.515970 2.288195 0.970681 16 16 H 0.000000 Symmetry turned off by external request. Stoichiometry C4H8O4 Framework group C1[X(C4H8O4)] Deg. of freedom 42 Full point group C1 NOp 1 Rotational constants (GHZ): 5.6285788 0.3373178 0.3195005 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17826 -19.17823 -19.12236 -19.12233 -10.31544 Alpha occ. eigenvalues -- -10.31542 -10.18910 -10.18908 -1.11896 -1.11892 Alpha occ. eigenvalues -- -1.03009 -1.03006 -0.76916 -0.76914 -0.62311 Alpha occ. eigenvalues -- -0.62307 -0.50337 -0.50328 -0.49026 -0.49022 Alpha occ. eigenvalues -- -0.48049 -0.48046 -0.42216 -0.42212 -0.40862 Alpha occ. eigenvalues -- -0.40827 -0.40317 -0.40313 -0.33591 -0.33587 Alpha occ. eigenvalues -- -0.29222 -0.29166 Alpha virt. eigenvalues -- -0.01022 -0.00821 -0.00814 0.00231 0.01984 Alpha virt. eigenvalues -- 0.03113 0.05038 0.05086 0.05124 0.05198 Alpha virt. eigenvalues -- 0.05681 0.06071 0.07537 0.08721 0.09812 Alpha virt. eigenvalues -- 0.09942 0.11430 0.11836 0.13823 0.13928 Alpha virt. eigenvalues -- 0.14054 0.14115 0.17533 0.18248 0.18451 Alpha virt. eigenvalues -- 0.20850 0.21423 0.21634 0.21835 0.22103 Alpha virt. eigenvalues -- 0.22506 0.22556 0.24094 0.24367 0.26105 Alpha virt. eigenvalues -- 0.27252 0.27291 0.27296 0.29341 0.29891 Alpha virt. eigenvalues -- 0.30590 0.31339 0.31677 0.32547 0.35322 Alpha virt. eigenvalues -- 0.37489 0.40772 0.40776 0.43768 0.43973 Alpha virt. eigenvalues -- 0.45478 0.45621 0.48848 0.49895 0.50542 Alpha virt. eigenvalues -- 0.53446 0.53623 0.54058 0.54672 0.55976 Alpha virt. eigenvalues -- 0.60161 0.61001 0.61684 0.63207 0.63798 Alpha virt. eigenvalues -- 0.65003 0.65105 0.65972 0.68622 0.68789 Alpha virt. eigenvalues -- 0.74446 0.76657 0.77838 0.77887 0.82787 Alpha virt. eigenvalues -- 0.83070 0.92640 0.93824 0.96827 0.96888 Alpha virt. eigenvalues -- 0.98131 0.98940 1.01315 1.01472 1.01900 Alpha virt. eigenvalues -- 1.01934 1.06487 1.07404 1.07856 1.08967 Alpha virt. eigenvalues -- 1.10692 1.11054 1.13912 1.14441 1.14526 Alpha virt. eigenvalues -- 1.15586 1.15616 1.15771 1.25536 1.25891 Alpha virt. eigenvalues -- 1.30344 1.30429 1.37728 1.40259 1.40474 Alpha virt. eigenvalues -- 1.41784 1.43187 1.43189 1.50140 1.50524 Alpha virt. eigenvalues -- 1.54609 1.54768 1.55990 1.56015 1.65268 Alpha virt. eigenvalues -- 1.65757 1.67204 1.67304 1.76230 1.76653 Alpha virt. eigenvalues -- 1.83258 1.83294 1.89604 1.89749 1.89825 Alpha virt. eigenvalues -- 1.89830 1.94102 1.94644 2.03262 2.03301 Alpha virt. eigenvalues -- 2.09743 2.09747 2.11571 2.12378 2.19822 Alpha virt. eigenvalues -- 2.19881 2.21892 2.21981 2.29391 2.30459 Alpha virt. eigenvalues -- 2.35345 2.35381 2.35387 2.35527 2.42887 Alpha virt. eigenvalues -- 2.43602 2.49783 2.51140 2.58237 2.58606 Alpha virt. eigenvalues -- 2.61958 2.64402 2.65032 2.65285 2.70107 Alpha virt. eigenvalues -- 2.71539 2.81109 2.81602 2.82803 2.83041 Alpha virt. eigenvalues -- 2.89811 2.90767 3.10582 3.11386 3.14940 Alpha virt. eigenvalues -- 3.14945 3.28421 3.28427 3.31506 3.31650 Alpha virt. eigenvalues -- 3.33500 3.33504 3.34087 3.34219 3.44405 Alpha virt. eigenvalues -- 3.44479 3.44809 3.44876 3.48878 3.48970 Alpha virt. eigenvalues -- 3.57596 3.59709 3.67694 3.67763 3.85938 Alpha virt. eigenvalues -- 3.86205 4.18771 4.18790 4.24441 4.24630 Alpha virt. eigenvalues -- 4.36092 4.36225 4.94777 4.94927 5.04199 Alpha virt. eigenvalues -- 5.04241 5.19414 5.19436 5.41279 5.42405 Alpha virt. eigenvalues -- 5.74623 5.75203 6.08009 6.08247 6.74872 Alpha virt. eigenvalues -- 6.74876 6.79780 6.79799 6.83674 6.83794 Alpha virt. eigenvalues -- 6.94996 6.95026 6.97943 6.98423 7.07496 Alpha virt. eigenvalues -- 7.07500 7.12508 7.12596 7.20483 7.20709 Alpha virt. eigenvalues -- 7.26773 7.27566 7.34142 7.34473 23.96648 Alpha virt. eigenvalues -- 23.96706 24.03786 24.03971 49.91024 49.91112 Alpha virt. eigenvalues -- 49.98664 49.98799 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.712062 0.000258 -0.000087 0.000000 0.000001 0.000001 2 C 0.000258 4.711768 0.173730 -0.060618 -0.035291 -0.035292 3 C -0.000087 0.173730 5.129574 0.438668 0.401444 0.401445 4 H 0.000000 -0.060618 0.438668 0.517050 -0.024549 -0.024549 5 H 0.000001 -0.035291 0.401444 -0.024549 0.536951 -0.025904 6 H 0.000001 -0.035292 0.401445 -0.024549 -0.025904 0.536951 7 O 0.000057 0.406982 -0.020793 0.000132 0.000421 0.000421 8 O -0.000066 0.368415 -0.156855 0.006260 0.001516 0.001516 9 H -0.000207 -0.040496 0.028101 -0.000530 -0.000335 -0.000335 10 C 0.173503 -0.000087 -0.000093 0.000000 0.000000 0.000000 11 H -0.060654 0.000000 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.035284 0.000001 0.000000 -0.000000 -0.000000 -0.000000 13 H -0.035283 0.000001 0.000000 -0.000000 -0.000000 -0.000000 14 O 0.406941 0.000055 -0.000103 -0.000000 0.000000 0.000000 15 O 0.368354 -0.000066 -0.000005 -0.000000 -0.000000 -0.000000 16 H -0.040485 -0.000206 -0.000122 0.000000 -0.000000 -0.000000 7 8 9 10 11 12 1 C 0.000057 -0.000066 -0.000207 0.173503 -0.060654 -0.035284 2 C 0.406982 0.368415 -0.040496 -0.000087 0.000000 0.000001 3 C -0.020793 -0.156855 0.028101 -0.000093 0.000000 0.000000 4 H 0.000132 0.006260 -0.000530 0.000000 -0.000000 -0.000000 5 H 0.000421 0.001516 -0.000335 0.000000 -0.000000 -0.000000 6 H 0.000421 0.001516 -0.000335 0.000000 -0.000000 -0.000000 7 O 8.153978 -0.102528 0.027799 -0.000104 -0.000000 0.000000 8 O -0.102528 7.996480 0.273554 -0.000005 -0.000000 -0.000000 9 H 0.027799 0.273554 0.413301 -0.000121 0.000000 -0.000000 10 C -0.000104 -0.000005 -0.000121 5.129727 0.438704 0.401437 11 H -0.000000 -0.000000 0.000000 0.438704 0.517053 -0.024550 12 H 0.000000 -0.000000 -0.000000 0.401437 -0.024550 0.536960 13 H 0.000000 -0.000000 -0.000000 0.401436 -0.024550 -0.025905 14 O -0.000083 -0.000145 0.000264 -0.020685 0.000135 0.000420 15 O -0.000147 0.000049 -0.000012 -0.156837 0.006260 0.001517 16 H 0.000267 -0.000012 -0.000002 0.028092 -0.000530 -0.000335 13 14 15 16 1 C -0.035283 0.406941 0.368354 -0.040485 2 C 0.000001 0.000055 -0.000066 -0.000206 3 C 0.000000 -0.000103 -0.000005 -0.000122 4 H -0.000000 -0.000000 -0.000000 0.000000 5 H -0.000000 0.000000 -0.000000 -0.000000 6 H -0.000000 0.000000 -0.000000 -0.000000 7 O 0.000000 -0.000083 -0.000147 0.000267 8 O -0.000000 -0.000145 0.000049 -0.000012 9 H -0.000000 0.000264 -0.000012 -0.000002 10 C 0.401436 -0.020685 -0.156837 0.028092 11 H -0.024550 0.000135 0.006260 -0.000530 12 H -0.025905 0.000420 0.001517 -0.000335 13 H 0.536960 0.000420 0.001517 -0.000335 14 O 0.000420 8.153897 -0.102532 0.027797 15 O 0.001517 -0.102532 7.996543 0.273558 16 H -0.000335 0.027797 0.273558 0.413265 Mulliken charges: 1 1 C 0.510887 2 C 0.510846 3 C -0.394906 4 H 0.148136 5 H 0.145746 6 H 0.145746 7 O -0.466403 8 O -0.388180 9 H 0.299019 10 C -0.394968 11 H 0.148132 12 H 0.145739 13 H 0.145739 14 O -0.466381 15 O -0.388199 16 H 0.299047 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.510887 2 C 0.510846 3 C 0.044721 7 O -0.466403 8 O -0.089161 10 C 0.044643 14 O -0.466381 15 O -0.089152 Electronic spatial extent (au): = 4026.7842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0026 Y= -0.0001 Z= 0.0042 Tot= 0.0049 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.8624 YY= -46.8496 ZZ= -26.1921 XY= -0.0000 XZ= 3.1730 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5611 YY= -4.5482 ZZ= 16.1093 XY= -0.0000 XZ= 3.1730 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0669 YYY= -0.0006 ZZZ= -145.3988 XYY= -0.0227 XXY= -0.0000 XXZ= -99.6160 XZZ= 11.5985 YZZ= -0.0004 YYZ= -86.6656 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -274.5361 YYYY= -57.0245 ZZZZ= -3650.4124 XXXY= -0.0001 XXXZ= -150.5830 YYYX= -0.0001 YYYZ= -0.0010 ZZZX= -92.1581 ZZZY= -0.0008 XXYY= -53.8003 XXZZ= -940.2588 YYZZ= -791.2165 XXYZ= 0.0001 YYXZ= -34.3401 ZZXY= 0.0031 N-N= 3.218420530498D+02 E-N=-1.719996311618D+03 KE= 4.566993822785D+02 B after Tr= 0.056490 -0.000006 0.000611 Rot= 0.999966 0.000000 0.008222 0.000000 Ang= 0.94 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,4,D2,0 H,3,B5,2,A4,4,D3,0 O,2,B6,3,A5,4,D4,0 O,2,B7,3,A6,4,D5,0 H,8,B8,2,A7,3,D6,0 C,1,B9,3,A8,2,D7,0 H,10,B10,1,A9,3,D8,0 H,10,B11,1,A10,11,D9,0 H,10,B12,1,A11,11,D10,0 O,1,B13,10,A12,11,D11,0 O,1,B14,10,A13,11,D12,0 H,15,B15,1,A14,10,D13,0 Variables: B1=6.69999941 B2=1.5025474 B3=1.08655839 B4=1.09161935 B5=1.09161927 B6=1.20491218 B7=1.35560864 B8=0.97067872 B9=1.50255083 B10=1.08655862 B11=1.09161933 B12=1.09161936 B13=1.20490973 B14=1.3556085 B15=0.97068065 A1=176.12132482 A2=109.60253106 A3=109.80343258 A4=109.80351059 A5=125.93758482 A6=111.69883794 A7=107.12334753 A8=176.97339091 A9=109.6024884 A10=109.80356401 A11=109.80351064 A12=125.93734268 A13=111.69830402 A14=107.12487581 D1=-0.00264155 D2=121.08480283 D3=-121.08491286 D4=-0.00041548 D5=179.99952918 D6=180. D7=0.00363152 D8=-0.00465378 D9=121.08485379 D10=-121.0847886 D11=0.00016075 D12=-179.99973991 D13=179.99987399 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Scan\RB3LYP\6-311+G(2d,p)\C4H8O4\ESSELMAN\13-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C4H8O4 ac etic acid dimer C2h\\0,1\C,-0.1641590947,0.0000078188,-1.4961488934\C, 0.1654724515,0.0000057922,5.1957368796\C,0.1377114019,0.0000043499,6.6 980278062\H,-0.8924333092,0.0000412753,7.043586784\H,0.661034031,-0.87 95949514,7.077595055\H,0.6610994153,0.8795628039,7.0775993231\O,-0.796 8607701,0.0000349235,4.4706657577\O,1.4340680373,-0.000029245,4.717887 5198\H,1.3745248602,-0.0000258196,3.7490367631\C,-0.1401173409,0.00000 41967,-2.9985073739\H,0.8891691808,0.000031589,-3.3466149597\H,-0.6643 861286,-0.8795897661,-3.3767790582\H,-0.6644338471,0.8795680044,-3.376 7831153\O,0.7999673489,0.0000392053,-0.773468016\O,-1.4315721271,-0.00 00314791,-1.0151721557\H,-1.3696652631,-0.0000286977,-0.0464676295\\Ve rsion=ES64L-G16RevC.01\HF=-458.3638514,-458.3643898,-458.3647789,-458. 3650329,-458.3651655,-458.3651893,-458.3651164,-458.3649588,-458.36472 71,-458.3644311,-458.3640802,-458.3636822,-458.3632448,-458.3627746,-4 58.3622773,-458.3617584,-458.3612225,-458.360674,-458.3601168,-458.359 5545,-458.3589901,-458.3584266,-458.3578665,-458.357312,-458.3567649,- 458.3562268,-458.355699,-458.3551824,-458.3546779,-458.354186,-458.353 7071,-458.3532415,-458.3527893,-458.3523506,-458.3519255,-458.3515139, -458.3511158,-458.3507311,-458.3503595,-458.3500011,-458.3496554,-458. 3493223,-458.3490016,-458.3486929,-458.348396,-458.3481106,-458.347836 5,-458.3475731,-458.34732,-458.3470771,-458.3468438,-458.34662,-458.34 64052,-458.346199,-458.3460011,-458.3458111,-458.3456287,-458.3454538, -458.3452859,-458.3451246,-458.3449695,-458.3448204,-458.344677,-458.3 445391,-458.3444065,-458.3442791,-458.3441565,-458.3440384,-458.343924 7,-458.3438151,-458.3437095,-458.3436077,-458.3435097,-458.3434152,-45 8.3433241,-458.3432362,-458.3431512,-458.343069,-458.3429897,-458.3429 13,-458.3428391,-458.3427679,-458.3426991,-458.3426327,-458.3425685,-4 58.3425064,-458.3424462,-458.3423879,-458.3423315,-458.342277,-458.342 2243,-458.3421734,-458.3421241,-458.3420765,-458.3420303,-458.3419855, -458.3419421,-458.3419,-458.3418592,-458.3418196,-458.3417813\RMSD=9.1 13e-09,7.325e-09,2.920e-09,5.292e-09,5.153e-09,5.018e-09,4.887e-09,4.7 52e-09,4.136e-09,8.750e-09,4.291e-09,4.190e-09,4.047e-09,3.901e-09,3.7 56e-09,3.615e-09,3.481e-09,3.354e-09,3.237e-09,3.129e-09,3.033e-09,2.9 46e-09,2.868e-09,2.798e-09,2.737e-09,2.683e-09,2.635e-09,2.592e-09,2.5 53e-09,2.519e-09,2.487e-09,2.458e-09,2.432e-09,2.409e-09,2.387e-09,2.3 68e-09,2.349e-09,2.333e-09,2.317e-09,2.303e-09,2.290e-09,2.278e-09,2.2 66e-09,2.256e-09,2.246e-09,2.237e-09,2.227e-09,2.219e-09,2.210e-09,2.2 03e-09,2.196e-09,2.189e-09,2.183e-09,2.177e-09,2.170e-09,2.166e-09,2.1 61e-09,2.157e-09,2.153e-09,2.149e-09,2.145e-09,2.141e-09,2.138e-09,2.1 36e-09,2.136e-09,2.135e-09,2.133e-09,2.132e-09,2.129e-09,2.128e-09,2.1 24e-09,2.124e-09,2.123e-09,2.124e-09,2.123e-09,2.124e-09,2.122e-09,2.1 24e-09,2.122e-09,8.501e-09,2.358e-09,2.298e-09,2.249e-09,2.225e-09,2.2 10e-09,2.210e-09,2.231e-09,2.224e-09,2.144e-09,8.458e-09,8.120e-09,8.3 94e-09,8.694e-09,8.921e-09,9.089e-09,9.217e-09,9.319e-09,9.400e-09,9.4 67e-09,9.523e-09,9.575e-09\PG=C01 [X(C4H8O4)]\\@ The archive entry for this job was punched. WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 10 hours 28 minutes 21.1 seconds. Elapsed time: 0 days 0 hours 40 minutes 28.9 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 13 21:45:37 2026.