Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262112/Gau-1136551.inp" -scrdir="/scratch/webmo-1704971/262112/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1136552. 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 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- C4H6O2 syn vinyl acetate O-C-O-C scan ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 3 A6 2 D5 0 C 2 B8 1 A7 3 D6 0 H 9 B9 2 A8 1 D7 0 H 9 B10 2 A9 1 D8 0 H 9 B11 2 A10 1 D9 0 Variables: B1 1.19183 B2 1.3964 B3 1.37557 B4 1.32387 B5 1.08039 B6 1.08199 B7 1.08552 B8 1.50151 B9 1.08716 B10 1.09269 B11 1.09232 A1 120.45816 A2 117.70823 A3 121.97071 A4 119.48278 A5 121.67989 A6 115.00883 A7 126.21461 A8 110.24433 A9 108.92448 A10 110.26024 D1 102.00006 D2 162.32579 D3 176.73001 D4 -1.83563 D5 -20.48847 D6 -176.34912 D7 -5.33468 D8 115.52663 D9 -127.47586 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 estimate D2E/DX2 ! ! R2 R(2,3) 1.3964 estimate D2E/DX2 ! ! R3 R(2,9) 1.5015 estimate D2E/DX2 ! ! R4 R(3,4) 1.3756 estimate D2E/DX2 ! ! R5 R(4,5) 1.3239 estimate D2E/DX2 ! ! R6 R(4,8) 1.0855 estimate D2E/DX2 ! ! R7 R(5,6) 1.0804 estimate D2E/DX2 ! ! R8 R(5,7) 1.082 estimate D2E/DX2 ! ! R9 R(9,10) 1.0872 estimate D2E/DX2 ! ! R10 R(9,11) 1.0927 estimate D2E/DX2 ! ! R11 R(9,12) 1.0923 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.4582 estimate D2E/DX2 ! ! A2 A(1,2,9) 126.2146 estimate D2E/DX2 ! ! A3 A(3,2,9) 113.2392 estimate D2E/DX2 ! ! A4 A(2,3,4) 117.7082 estimate D2E/DX2 ! ! A5 A(3,4,5) 121.9707 estimate D2E/DX2 ! ! A6 A(3,4,8) 115.0088 estimate D2E/DX2 ! ! A7 A(5,4,8) 122.9571 estimate D2E/DX2 ! ! A8 A(4,5,6) 119.4828 estimate D2E/DX2 ! ! A9 A(4,5,7) 121.6799 estimate D2E/DX2 ! ! A10 A(6,5,7) 118.8221 estimate D2E/DX2 ! ! A11 A(2,9,10) 110.2443 estimate D2E/DX2 ! ! A12 A(2,9,11) 108.9245 estimate D2E/DX2 ! ! A13 A(2,9,12) 110.2602 estimate D2E/DX2 ! ! A14 A(10,9,11) 110.062 estimate D2E/DX2 ! ! A15 A(10,9,12) 110.3918 estimate D2E/DX2 ! ! A16 A(11,9,12) 106.8902 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 102.0001 estimate D2E/DX2 ! ! D2 D(9,2,3,4) -81.2051 estimate D2E/DX2 ! ! D3 D(1,2,9,10) -5.3347 estimate D2E/DX2 ! ! D4 D(1,2,9,11) 115.5266 estimate D2E/DX2 ! ! D5 D(1,2,9,12) -127.4759 estimate D2E/DX2 ! ! D6 D(3,2,9,10) 178.09 estimate D2E/DX2 ! ! D7 D(3,2,9,11) -61.0487 estimate D2E/DX2 ! ! D8 D(3,2,9,12) 55.9488 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 162.3258 estimate D2E/DX2 ! ! D10 D(2,3,4,8) -20.4885 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 176.73 estimate D2E/DX2 ! ! D12 D(3,4,5,7) -1.8356 estimate D2E/DX2 ! ! D13 D(8,4,5,6) -0.2303 estimate D2E/DX2 ! ! D14 D(8,4,5,7) -178.7959 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 51 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.191825 3 8 0 1.203696 0.000000 1.899673 4 6 0 1.626677 1.191214 2.442150 5 6 0 2.542212 1.240679 3.397130 6 1 0 2.883562 2.200372 3.757295 7 1 0 2.977625 0.342144 3.813976 8 1 0 1.190106 2.079327 1.996037 9 6 0 -1.208972 -0.077140 2.078933 10 1 0 -2.116704 -0.040033 1.481803 11 1 0 -1.172292 -1.009427 2.647677 12 1 0 -1.197705 0.738475 2.805438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191825 0.000000 3 O 2.248920 1.396399 0.000000 4 C 3.166885 2.372421 1.375567 0.000000 5 C 4.420703 3.586850 2.360782 1.323872 0.000000 6 H 5.222435 4.442769 3.333819 2.080328 1.080392 7 H 4.850745 3.982335 2.632194 2.104255 1.081994 8 H 3.118351 2.527194 2.081603 1.085521 2.120043 9 C 2.406143 1.501507 2.420547 3.127547 4.188756 10 H 2.584140 2.136850 3.346830 4.056000 5.197519 11 H 3.066497 2.124316 2.687707 3.566411 4.407063 12 H 3.138523 2.140932 2.670671 2.883416 3.819593 6 7 8 9 10 6 H 0.000000 7 H 1.861470 0.000000 8 H 2.446319 3.085114 0.000000 9 C 4.975218 4.551238 3.226886 0.000000 10 H 5.932954 5.615807 3.961201 1.087161 0.000000 11 H 5.289992 4.517611 3.942836 1.092692 1.786310 12 H 4.438459 4.313654 2.855635 1.092321 1.789593 11 12 11 H 0.000000 12 H 1.755192 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.660892 -1.154552 0.133168 2 6 0 1.008972 -0.177915 -0.070859 3 8 0 -0.301121 -0.286974 -0.541704 4 6 0 -1.322470 -0.117525 0.364010 5 6 0 -2.563425 0.139529 -0.018863 6 1 0 -3.344659 0.212716 0.723811 7 1 0 -2.823327 0.256683 -1.062624 8 1 0 -1.042169 -0.257710 1.403305 9 6 0 1.476603 1.243277 0.055858 10 1 0 2.486742 1.272602 0.456706 11 1 0 1.450676 1.714107 -0.929852 12 1 0 0.796484 1.809612 0.696066 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2280326 2.2442267 1.9225045 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6198622473 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556710956 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17578 -19.14194 -10.32647 -10.24705 -10.19864 Alpha occ. eigenvalues -- -10.17029 -1.12336 -1.05363 -0.79372 -0.76288 Alpha occ. eigenvalues -- -0.64161 -0.58085 -0.52303 -0.49522 -0.48742 Alpha occ. eigenvalues -- -0.45586 -0.44243 -0.41965 -0.39869 -0.38970 Alpha occ. eigenvalues -- -0.36654 -0.30153 -0.25720 Alpha virt. eigenvalues -- -0.03753 -0.00494 -0.00189 0.02198 0.02613 Alpha virt. eigenvalues -- 0.04023 0.04888 0.05740 0.06534 0.07479 Alpha virt. eigenvalues -- 0.08210 0.08396 0.09433 0.10800 0.11839 Alpha virt. eigenvalues -- 0.12719 0.14380 0.15374 0.16664 0.18193 Alpha virt. eigenvalues -- 0.18846 0.19738 0.20600 0.21635 0.23001 Alpha virt. eigenvalues -- 0.23772 0.25477 0.27778 0.27937 0.28895 Alpha virt. eigenvalues -- 0.30011 0.30488 0.31806 0.34311 0.35940 Alpha virt. eigenvalues -- 0.38038 0.40162 0.43817 0.44766 0.46813 Alpha virt. eigenvalues -- 0.47377 0.48716 0.52206 0.53403 0.55581 Alpha virt. eigenvalues -- 0.56331 0.59180 0.61299 0.61774 0.63466 Alpha virt. eigenvalues -- 0.64832 0.65849 0.65977 0.67306 0.68821 Alpha virt. eigenvalues -- 0.69599 0.73695 0.76591 0.76921 0.78565 Alpha virt. eigenvalues -- 0.83821 0.85624 0.86395 0.91409 0.93402 Alpha virt. eigenvalues -- 0.98217 1.00819 1.02965 1.05845 1.08304 Alpha virt. eigenvalues -- 1.09763 1.11006 1.12432 1.15053 1.16744 Alpha virt. eigenvalues -- 1.17943 1.21659 1.24670 1.26318 1.31929 Alpha virt. eigenvalues -- 1.34186 1.36673 1.38512 1.41884 1.43884 Alpha virt. eigenvalues -- 1.48660 1.61169 1.63379 1.65445 1.69631 Alpha virt. eigenvalues -- 1.70471 1.72485 1.75341 1.82701 1.85173 Alpha virt. eigenvalues -- 1.86073 1.92752 1.97464 2.02318 2.05422 Alpha virt. eigenvalues -- 2.10220 2.11529 2.18309 2.21354 2.22910 Alpha virt. eigenvalues -- 2.29550 2.31988 2.33584 2.34717 2.39180 Alpha virt. eigenvalues -- 2.44574 2.51738 2.53923 2.55655 2.61241 Alpha virt. eigenvalues -- 2.65061 2.68266 2.74758 2.75157 2.78460 Alpha virt. eigenvalues -- 2.81834 2.84764 2.89415 3.01258 3.09189 Alpha virt. eigenvalues -- 3.10352 3.12827 3.18184 3.22405 3.25532 Alpha virt. eigenvalues -- 3.27707 3.29690 3.31359 3.36281 3.37765 Alpha virt. eigenvalues -- 3.38516 3.42981 3.45012 3.49361 3.55123 Alpha virt. eigenvalues -- 3.56864 3.61297 3.65920 3.71293 3.71476 Alpha virt. eigenvalues -- 3.83577 3.93767 3.96340 4.16679 4.18769 Alpha virt. eigenvalues -- 4.23926 4.35687 4.81155 5.05615 5.09077 Alpha virt. eigenvalues -- 5.21452 5.38112 5.79402 6.04272 6.79249 Alpha virt. eigenvalues -- 6.82560 6.89239 7.00167 7.04103 7.10142 Alpha virt. eigenvalues -- 7.19601 7.29533 7.32435 7.46618 23.80524 Alpha virt. eigenvalues -- 23.99356 24.02880 24.12644 49.95726 49.98875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.015437 0.458084 -0.034085 0.001582 -0.002693 0.000019 2 C 0.458084 4.750675 0.290674 -0.021847 -0.024714 0.001109 3 O -0.034085 0.290674 8.177551 0.233519 -0.160920 0.008532 4 C 0.001582 -0.021847 0.233519 4.937801 0.402230 -0.025795 5 C -0.002693 -0.024714 -0.160920 0.402230 5.274426 0.389196 6 H 0.000019 0.001109 0.008532 -0.025795 0.389196 0.571747 7 H 0.000106 0.001963 -0.003639 -0.025533 0.398980 -0.035093 8 H 0.004410 0.012092 -0.064578 0.438902 -0.074386 -0.007304 9 C -0.057470 0.223580 -0.109242 -0.040308 0.032166 0.000302 10 H -0.002767 -0.052532 0.008992 -0.007148 0.001670 -0.000002 11 H 0.000432 -0.022012 -0.004473 0.000570 -0.005178 -0.000005 12 H 0.004877 -0.048765 -0.006324 0.018316 -0.000854 -0.000025 7 8 9 10 11 12 1 O 0.000106 0.004410 -0.057470 -0.002767 0.000432 0.004877 2 C 0.001963 0.012092 0.223580 -0.052532 -0.022012 -0.048765 3 O -0.003639 -0.064578 -0.109242 0.008992 -0.004473 -0.006324 4 C -0.025533 0.438902 -0.040308 -0.007148 0.000570 0.018316 5 C 0.398980 -0.074386 0.032166 0.001670 -0.005178 -0.000854 6 H -0.035093 -0.007304 0.000302 -0.000002 -0.000005 -0.000025 7 H 0.555131 0.006727 0.000062 -0.000002 0.000019 0.000028 8 H 0.006727 0.579581 0.001720 -0.000003 0.000009 -0.000264 9 C 0.000062 0.001720 5.031854 0.435802 0.398498 0.399656 10 H -0.000002 -0.000003 0.435802 0.519011 -0.024854 -0.026196 11 H 0.000019 0.000009 0.398498 -0.024854 0.522340 -0.022912 12 H 0.000028 -0.000264 0.399656 -0.026196 -0.022912 0.538640 Mulliken charges: 1 1 O -0.387934 2 C 0.431693 3 O -0.336007 4 C 0.087711 5 C -0.229924 6 H 0.097318 7 H 0.101250 8 H 0.103094 9 C -0.316619 10 H 0.148028 11 H 0.157567 12 H 0.143822 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.387934 2 C 0.431693 3 O -0.336007 4 C 0.190805 5 C -0.031356 9 C 0.132799 Electronic spatial extent (au): = 647.3522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6428 Y= 2.8421 Z= 0.7519 Tot= 3.0094 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6802 YY= -39.1405 ZZ= -34.1808 XY= 4.3216 XZ= -1.2640 YZ= -0.3843 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6536 YY= -2.8066 ZZ= 2.1530 XY= 4.3216 XZ= -1.2640 YZ= -0.3843 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.8945 YYY= 0.8305 ZZZ= -0.7803 XYY= 3.7644 XXY= 8.4721 XXZ= -1.5341 XZZ= 0.4967 YZZ= -0.5251 YYZ= -1.2189 XYZ= 1.0912 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.7794 YYYY= -177.5947 ZZZZ= -68.8358 XXXY= 4.7055 XXXZ= -0.9099 YYYX= 2.9291 YYYZ= -0.3919 ZZZX= -0.1851 ZZZY= -2.2255 XXYY= -147.0501 XXZZ= -106.4832 YYZZ= -39.4462 XXYZ= 0.9401 YYXZ= -0.2919 ZZXY= -1.0691 N-N= 2.256198622473D+02 E-N=-1.168324358061D+03 KE= 3.053936192277D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002642 -0.000749280 0.000012075 2 6 -0.000119268 0.001019505 0.000245762 3 8 0.000438566 -0.000126535 -0.000777939 4 6 -0.000313786 -0.000147360 0.000521736 5 6 0.000009328 0.000024938 0.000016627 6 1 -0.000001793 -0.000003644 -0.000003193 7 1 -0.000009835 -0.000015054 -0.000010299 8 1 -0.000003898 0.000001380 0.000000248 9 6 0.000000147 0.000000343 -0.000009851 10 1 0.000000596 -0.000006489 0.000002949 11 1 -0.000004823 -0.000000015 0.000000390 12 1 0.000007408 0.000002211 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001019505 RMS 0.000283000 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000892789 RMS 0.000178215 Search for a saddle point. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00746 0.00981 0.01739 0.02015 0.02778 Eigenvalues --- 0.03096 0.03098 0.07309 0.07598 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22003 0.24975 0.25000 0.25000 0.32220 Eigenvalues --- 0.34503 0.34546 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46223 0.49922 0.60977 1.09040 Eigenvectors required to have negative eigenvalues: D5 D3 D4 D6 D8 1 0.40825 0.40825 0.40825 0.40825 0.40825 D7 D1 D9 D10 D2 1 0.40825 -0.00000 -0.00000 -0.00000 -0.00000 RFO step: Lambda0=7.460169760D-03 Lambda=-8.48165220D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01943853 RMS(Int)= 0.00025848 Iteration 2 RMS(Cart)= 0.00024550 RMS(Int)= 0.00004916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25222 -0.00001 0.00000 -0.00001 -0.00001 2.25221 R2 2.63881 -0.00003 0.00000 -0.00006 -0.00006 2.63875 R3 2.83744 -0.00000 0.00000 -0.00002 -0.00002 2.83742 R4 2.59945 -0.00001 0.00000 -0.00002 -0.00002 2.59942 R5 2.50176 0.00000 0.00000 0.00000 0.00000 2.50176 R6 2.05134 0.00000 0.00000 0.00001 0.00001 2.05134 R7 2.04165 -0.00000 0.00000 -0.00001 -0.00001 2.04163 R8 2.04467 0.00000 0.00000 0.00001 0.00001 2.04468 R9 2.05444 -0.00000 0.00000 -0.00001 -0.00001 2.05443 R10 2.06489 0.00000 0.00000 0.00000 0.00000 2.06489 R11 2.06419 0.00000 0.00000 0.00001 0.00001 2.06420 A1 2.10239 0.00002 0.00000 -0.00052 -0.00070 2.10169 A2 2.20286 -0.00003 0.00000 -0.00068 -0.00086 2.20200 A3 1.97640 -0.00001 0.00000 -0.00063 -0.00081 1.97558 A4 2.05440 -0.00000 0.00000 -0.00000 -0.00000 2.05440 A5 2.12879 -0.00001 0.00000 -0.00005 -0.00005 2.12874 A6 2.00728 0.00000 0.00000 0.00002 0.00002 2.00730 A7 2.14601 0.00001 0.00000 0.00004 0.00004 2.14604 A8 2.08537 0.00001 0.00000 0.00007 0.00007 2.08544 A9 2.12371 -0.00003 0.00000 -0.00016 -0.00016 2.12355 A10 2.07384 0.00001 0.00000 0.00009 0.00009 2.07393 A11 1.92413 0.00001 0.00000 0.00004 0.00004 1.92417 A12 1.90109 0.00001 0.00000 0.00003 0.00003 1.90112 A13 1.92440 -0.00001 0.00000 -0.00006 -0.00006 1.92434 A14 1.92094 -0.00001 0.00000 -0.00004 -0.00004 1.92090 A15 1.92670 0.00001 0.00000 0.00005 0.00005 1.92675 A16 1.86559 0.00000 0.00000 -0.00001 -0.00001 1.86558 D1 1.78024 0.00089 0.00000 0.05826 0.05825 1.83849 D2 -1.41730 0.00056 0.00000 0.02498 0.02498 -1.39231 D3 -0.09311 -0.00017 0.00000 -0.04915 -0.04915 -0.14226 D4 2.01632 -0.00017 0.00000 -0.04916 -0.04916 1.96716 D5 -2.22487 -0.00018 0.00000 -0.04919 -0.04919 -2.27406 D6 3.10826 0.00018 0.00000 -0.01360 -0.01361 3.09465 D7 -1.06550 0.00018 0.00000 -0.01362 -0.01362 -1.07912 D8 0.97649 0.00017 0.00000 -0.01365 -0.01365 0.96284 D9 2.83312 -0.00000 0.00000 -0.00009 -0.00009 2.83303 D10 -0.35759 0.00000 0.00000 0.00001 0.00001 -0.35758 D11 3.08452 0.00000 0.00000 0.00002 0.00002 3.08454 D12 -0.03204 0.00000 0.00000 0.00006 0.00006 -0.03198 D13 -0.00402 -0.00000 0.00000 -0.00009 -0.00009 -0.00411 D14 -3.12058 -0.00000 0.00000 -0.00005 -0.00005 -3.12063 Item Value Threshold Converged? Maximum Force 0.000893 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.079298 0.001800 NO RMS Displacement 0.019443 0.001200 NO Predicted change in Energy=-2.053433D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.002302 -0.041963 -0.005995 2 6 0 0.002083 0.000765 1.185050 3 8 0 1.208657 0.004796 1.887907 4 6 0 1.619917 1.192991 2.445768 5 6 0 2.538778 1.239457 3.397700 6 1 0 2.870436 2.197768 3.770358 7 1 0 2.986316 0.340089 3.799662 8 1 0 1.171065 2.082222 2.014300 9 6 0 -1.202555 -0.068988 2.078627 10 1 0 -2.113257 -0.021579 1.486778 11 1 0 -1.171032 -1.003699 2.643691 12 1 0 -1.179902 0.743751 2.808090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191819 0.000000 3 O 2.248438 1.396369 0.000000 4 C 3.188706 2.372383 1.375555 0.000000 5 C 4.436695 3.586781 2.360738 1.323873 0.000000 6 H 5.246891 4.442758 3.333805 2.080364 1.080385 7 H 4.853949 3.982083 2.631976 2.104166 1.082000 8 H 3.157617 2.527181 2.081607 1.085525 2.120068 9 C 2.405616 1.501499 2.419869 3.113476 4.177266 10 H 2.585522 2.136868 3.346150 4.041217 5.184908 11 H 3.051508 2.124330 2.692804 3.557249 4.400337 12 H 3.150106 2.140882 2.664208 2.858685 3.797623 6 7 8 9 10 6 H 0.000000 7 H 1.861520 0.000000 8 H 2.446416 3.085073 0.000000 9 C 4.958770 4.547081 3.204047 0.000000 10 H 5.914173 5.611228 3.935865 1.087157 0.000000 11 H 5.277522 4.519466 3.924852 1.092692 1.786279 12 H 4.409690 4.301572 2.819336 1.092325 1.789623 11 12 11 H 0.000000 12 H 1.755189 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.682917 -1.142171 0.135397 2 6 0 1.009013 -0.178234 -0.057247 3 8 0 -0.299487 -0.312567 -0.525892 4 6 0 -1.323679 -0.105955 0.368811 5 6 0 -2.564406 0.129721 -0.028293 6 1 0 -3.347856 0.233662 0.708345 7 1 0 -2.821762 0.199060 -1.076952 8 1 0 -1.045628 -0.198423 1.414039 9 6 0 1.458990 1.251043 0.038593 10 1 0 2.463288 1.302394 0.451702 11 1 0 1.440991 1.695944 -0.959262 12 1 0 0.764026 1.825811 0.654906 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2587794 2.2418036 1.9192424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6123574820 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.42D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999951 0.009437 0.000178 -0.002953 Ang= 1.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556765108 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000143156 0.000599863 0.000098030 2 6 -0.000096111 -0.003671295 0.000503206 3 8 0.000750250 0.001296589 -0.001745604 4 6 -0.000441799 -0.000273298 0.001001062 5 6 0.000005435 0.000107663 -0.000015423 6 1 0.000038286 -0.000009122 -0.000005956 7 1 -0.000017169 -0.000015334 -0.000002610 8 1 0.000066139 0.000041399 0.000089290 9 6 -0.000310001 0.002244987 0.000156469 10 1 -0.000042492 -0.000104525 0.000029891 11 1 0.000287719 -0.000082411 -0.000262220 12 1 -0.000383414 -0.000134516 0.000153865 ------------------------------------------------------------------- Cartesian Forces: Max 0.003671295 RMS 0.000853803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001806078 RMS 0.000449502 Search for a saddle point. Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01413 0.01201 0.02014 0.02612 0.02782 Eigenvalues --- 0.03096 0.03098 0.07321 0.07600 0.15988 Eigenvalues --- 0.15993 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22003 0.24959 0.24978 0.25000 0.32216 Eigenvalues --- 0.34503 0.34546 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46223 0.49920 0.60977 1.09040 Eigenvectors required to have negative eigenvalues: D2 D1 D7 D8 D6 1 -0.57301 -0.40347 0.37612 0.37332 0.34682 D4 D5 D3 A13 A12 1 0.19581 0.19302 0.16652 -0.04035 0.03773 RFO step: Lambda0=2.055515862D-04 Lambda=-1.49199766D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02808336 RMS(Int)= 0.00055877 Iteration 2 RMS(Cart)= 0.00060966 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25221 -0.00012 0.00000 0.00002 0.00002 2.25223 R2 2.63875 0.00001 0.00000 -0.00000 -0.00000 2.63875 R3 2.83742 0.00032 0.00000 -0.00014 -0.00014 2.83728 R4 2.59942 0.00020 0.00000 -0.00006 -0.00006 2.59936 R5 2.50176 0.00000 0.00000 -0.00000 -0.00000 2.50176 R6 2.05134 -0.00003 0.00000 0.00001 0.00001 2.05136 R7 2.04163 0.00000 0.00000 -0.00000 -0.00000 2.04163 R8 2.04468 0.00000 0.00000 -0.00000 -0.00000 2.04468 R9 2.05443 0.00001 0.00000 -0.00001 -0.00001 2.05442 R10 2.06489 -0.00006 0.00000 0.00002 0.00002 2.06491 R11 2.06420 -0.00001 0.00000 0.00000 0.00000 2.06420 A1 2.10169 -0.00053 0.00000 0.00035 0.00035 2.10204 A2 2.20200 -0.00001 0.00000 0.00004 0.00004 2.20205 A3 1.97558 0.00063 0.00000 -0.00033 -0.00033 1.97525 A4 2.05440 0.00057 0.00000 -0.00033 -0.00033 2.05406 A5 2.12874 -0.00000 0.00000 0.00001 0.00001 2.12875 A6 2.00730 0.00012 0.00000 -0.00011 -0.00011 2.00719 A7 2.14604 -0.00012 0.00000 0.00011 0.00011 2.14615 A8 2.08544 0.00005 0.00000 -0.00004 -0.00004 2.08539 A9 2.12355 -0.00004 0.00000 0.00005 0.00005 2.12360 A10 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A11 1.92417 0.00005 0.00000 -0.00004 -0.00004 1.92413 A12 1.90112 -0.00074 0.00000 0.00079 0.00079 1.90191 A13 1.92434 0.00079 0.00000 -0.00085 -0.00085 1.92349 A14 1.92090 0.00009 0.00000 0.00015 0.00015 1.92105 A15 1.92675 -0.00021 0.00000 -0.00001 -0.00001 1.92673 A16 1.86558 0.00002 0.00000 -0.00003 -0.00003 1.86554 D1 1.83849 0.00071 0.00000 -0.02431 -0.02431 1.81418 D2 -1.39231 0.00181 0.00000 -0.02359 -0.02359 -1.41590 D3 -0.14226 0.00079 0.00000 0.05840 0.05840 -0.08386 D4 1.96716 0.00046 0.00000 0.05906 0.05906 2.02623 D5 -2.27406 0.00050 0.00000 0.05900 0.05900 -2.21506 D6 3.09465 -0.00035 0.00000 0.05761 0.05761 -3.13093 D7 -1.07912 -0.00068 0.00000 0.05827 0.05827 -1.02085 D8 0.96284 -0.00065 0.00000 0.05821 0.05821 1.02105 D9 2.83303 0.00006 0.00000 -0.00037 -0.00037 2.83266 D10 -0.35758 0.00002 0.00000 -0.00019 -0.00019 -0.35777 D11 3.08454 -0.00005 0.00000 0.00024 0.00024 3.08478 D12 -0.03198 -0.00003 0.00000 0.00015 0.00015 -0.03184 D13 -0.00411 -0.00001 0.00000 0.00005 0.00005 -0.00406 D14 -3.12063 0.00001 0.00000 -0.00005 -0.00005 -3.12068 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.102665 0.001800 NO RMS Displacement 0.028099 0.001200 NO Predicted change in Energy= 2.910061D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005297 -0.009765 -0.004774 2 6 0 -0.002365 0.012631 1.186840 3 8 0 1.203138 0.006599 1.891517 4 6 0 1.625806 1.192725 2.445161 5 6 0 2.543313 1.233561 3.398656 6 1 0 2.884128 2.189922 3.768046 7 1 0 2.980744 0.331283 3.805191 8 1 0 1.186938 2.084724 2.009144 9 6 0 -1.207908 -0.073303 2.077653 10 1 0 -2.116897 -0.075908 1.481302 11 1 0 -1.146369 -0.988566 2.671379 12 1 0 -1.217026 0.761708 2.781820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191828 0.000000 3 O 2.248667 1.396368 0.000000 4 C 3.179412 2.372116 1.375524 0.000000 5 C 4.429967 3.586541 2.360714 1.323872 0.000000 6 H 5.236562 4.442417 3.333765 2.080337 1.080385 7 H 4.852689 3.981990 2.632005 2.104191 1.081999 8 H 3.140729 2.526697 2.081515 1.085531 2.120135 9 C 2.405580 1.501422 2.419540 3.125352 4.186239 10 H 2.582954 2.136772 3.346299 4.067712 5.206583 11 H 3.069511 2.124853 2.668093 3.534708 4.368126 12 H 3.135054 2.140206 2.687010 2.894962 3.839697 6 7 8 9 10 6 H 0.000000 7 H 1.861519 0.000000 8 H 2.446478 3.085139 0.000000 9 C 4.972361 4.548943 3.224448 0.000000 10 H 5.947557 5.617135 3.982747 1.087154 0.000000 11 H 5.248845 4.478905 3.915098 1.092705 1.786381 12 H 4.453302 4.342099 2.850692 1.092326 1.789614 11 12 11 H 0.000000 12 H 1.755178 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.671811 -1.149514 0.129994 2 6 0 1.007859 -0.177968 -0.059005 3 8 0 -0.300263 -0.296343 -0.532976 4 6 0 -1.324923 -0.113964 0.366398 5 6 0 -2.564766 0.135813 -0.024805 6 1 0 -3.348678 0.219924 0.713869 7 1 0 -2.820987 0.236292 -1.071216 8 1 0 -1.047976 -0.237475 1.408715 9 6 0 1.470848 1.246260 0.048156 10 1 0 2.495296 1.282562 0.410223 11 1 0 1.404090 1.716499 -0.935928 12 1 0 0.811760 1.808209 0.713733 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2510595 2.2411390 1.9192904 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5914389859 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.41D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999978 -0.006450 -0.000532 0.001730 Ang= -0.77 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556701083 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000104675 0.000812728 0.000039907 2 6 -0.000169282 -0.003879771 0.000199265 3 8 0.000564235 0.001430478 -0.001235399 4 6 -0.000278107 -0.000168685 0.000814954 5 6 0.000010429 0.000104837 -0.000002914 6 1 0.000022132 -0.000010902 0.000004427 7 1 -0.000009953 -0.000013229 -0.000007173 8 1 0.000047618 0.000033360 0.000066374 9 6 -0.000250550 0.001253598 0.000102507 10 1 -0.000007153 0.000304164 0.000031931 11 1 0.000253500 0.000093738 -0.000199544 12 1 -0.000287543 0.000039685 0.000185667 ------------------------------------------------------------------- Cartesian Forces: Max 0.003879771 RMS 0.000789597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621105 RMS 0.000405988 Search for a saddle point. Step number 3 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00819 0.00162 0.02015 0.02777 0.03096 Eigenvalues --- 0.03098 0.04562 0.07320 0.07600 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16145 Eigenvalues --- 0.22003 0.24971 0.24998 0.25073 0.32224 Eigenvalues --- 0.34508 0.34551 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46225 0.49930 0.60977 1.09040 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 0.72327 0.67190 -0.08887 -0.08629 -0.06255 A13 A12 D7 D8 A1 1 0.03902 -0.03657 -0.03316 -0.03058 -0.01766 RFO step: Lambda0=2.027947289D-04 Lambda=-8.62577154D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05093515 RMS(Int)= 0.00124276 Iteration 2 RMS(Cart)= 0.00143199 RMS(Int)= 0.00005865 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00005865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25223 -0.00006 0.00000 0.00011 0.00011 2.25234 R2 2.63875 0.00012 0.00000 0.00016 0.00016 2.63891 R3 2.83728 0.00021 0.00000 -0.00086 -0.00086 2.83641 R4 2.59936 0.00024 0.00000 -0.00020 -0.00020 2.59916 R5 2.50176 0.00001 0.00000 0.00001 0.00001 2.50176 R6 2.05136 -0.00002 0.00000 0.00007 0.00007 2.05143 R7 2.04163 -0.00000 0.00000 -0.00001 -0.00001 2.04162 R8 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 R9 2.05442 -0.00001 0.00000 -0.00008 -0.00008 2.05434 R10 2.06491 -0.00017 0.00000 -0.00012 -0.00012 2.06479 R11 2.06420 0.00015 0.00000 0.00032 0.00032 2.06451 A1 2.10204 -0.00033 0.00000 0.00302 0.00281 2.10484 A2 2.20205 0.00010 0.00000 0.00141 0.00120 2.20324 A3 1.97525 0.00034 0.00000 -0.00127 -0.00149 1.97376 A4 2.05406 0.00051 0.00000 -0.00163 -0.00163 2.05243 A5 2.12875 0.00002 0.00000 0.00011 0.00011 2.12885 A6 2.00719 0.00008 0.00000 -0.00062 -0.00062 2.00657 A7 2.14615 -0.00010 0.00000 0.00057 0.00057 2.14672 A8 2.08539 0.00004 0.00000 -0.00022 -0.00022 2.08518 A9 2.12360 -0.00004 0.00000 0.00023 0.00023 2.12383 A10 2.07393 -0.00000 0.00000 0.00000 0.00000 2.07393 A11 1.92413 0.00000 0.00000 -0.00032 -0.00033 1.92380 A12 1.90191 -0.00046 0.00000 0.00510 0.00510 1.90702 A13 1.92349 0.00048 0.00000 -0.00549 -0.00549 1.91800 A14 1.92105 0.00025 0.00000 0.00231 0.00230 1.92335 A15 1.92673 -0.00028 0.00000 -0.00124 -0.00125 1.92548 A16 1.86554 0.00000 0.00000 -0.00026 -0.00026 1.86528 D1 1.81418 0.00034 0.00000 -0.12199 -0.12201 1.69217 D2 -1.41590 0.00162 0.00000 -0.08569 -0.08567 -1.50158 D3 -0.08386 0.00059 0.00000 0.03390 0.03390 -0.04995 D4 2.02623 0.00060 0.00000 0.03980 0.03981 2.06603 D5 -2.21506 0.00061 0.00000 0.03934 0.03933 -2.17573 D6 -3.13093 -0.00076 0.00000 -0.00496 -0.00496 -3.13589 D7 -1.02085 -0.00074 0.00000 0.00094 0.00095 -1.01990 D8 1.02105 -0.00073 0.00000 0.00047 0.00047 1.02152 D9 2.83266 0.00004 0.00000 -0.00178 -0.00178 2.83087 D10 -0.35777 0.00002 0.00000 -0.00065 -0.00065 -0.35842 D11 3.08478 -0.00002 0.00000 0.00151 0.00151 3.08628 D12 -0.03184 -0.00001 0.00000 0.00095 0.00095 -0.03089 D13 -0.00406 -0.00000 0.00000 0.00032 0.00032 -0.00374 D14 -3.12068 0.00001 0.00000 -0.00024 -0.00024 -3.12092 Item Value Threshold Converged? Maximum Force 0.001621 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.153143 0.001800 NO RMS Displacement 0.050989 0.001200 NO Predicted change in Energy= 6.061073D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000630 0.071275 0.015016 2 6 0 -0.009471 0.020795 1.205791 3 8 0 1.186423 0.000034 1.926541 4 6 0 1.646007 1.193453 2.432805 5 6 0 2.551106 1.243555 3.397653 6 1 0 2.921536 2.202593 3.729694 7 1 0 2.949191 0.345222 3.850685 8 1 0 1.246126 2.080082 1.950677 9 6 0 -1.224833 -0.098092 2.078522 10 1 0 -2.126469 -0.082727 1.471373 11 1 0 -1.169658 -1.028605 2.648581 12 1 0 -1.242385 0.718027 2.804597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191887 0.000000 3 O 2.250579 1.396450 0.000000 4 C 3.132451 2.370927 1.375416 0.000000 5 C 4.395611 3.585520 2.360693 1.323876 0.000000 6 H 5.183921 4.440848 3.333653 2.080207 1.080381 7 H 4.845762 3.981758 2.632268 2.104321 1.081994 8 H 3.055053 2.524291 2.081045 1.085570 2.120492 9 C 2.405931 1.500966 2.418033 3.167858 4.218748 10 H 2.582488 2.136102 3.345038 4.096896 5.229655 11 H 3.084635 2.128125 2.670310 3.593336 4.423562 12 H 3.121720 2.135975 2.680597 2.950773 3.875367 6 7 8 9 10 6 H 0.000000 7 H 1.861512 0.000000 8 H 2.446816 3.085481 0.000000 9 C 5.021145 4.556267 3.296426 0.000000 10 H 5.983733 5.621974 4.035081 1.087112 0.000000 11 H 5.324219 4.505260 3.998377 1.092642 1.787733 12 H 4.516412 4.336196 2.962610 1.092494 1.788938 11 12 11 H 0.000000 12 H 1.755094 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.620908 -1.179393 0.111347 2 6 0 1.004968 -0.176562 -0.077180 3 8 0 -0.303176 -0.226589 -0.563317 4 6 0 -1.326576 -0.146624 0.352122 5 6 0 -2.563954 0.160330 -0.004700 6 1 0 -3.346992 0.161587 0.739661 7 1 0 -2.819194 0.389804 -1.030812 8 1 0 -1.050424 -0.398495 1.371319 9 6 0 1.517329 1.224219 0.090747 10 1 0 2.537976 1.208778 0.464717 11 1 0 1.475696 1.741015 -0.871051 12 1 0 0.870484 1.776996 0.776000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2065651 2.2435186 1.9228940 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5869526033 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999669 -0.024634 0.000199 0.007415 Ang= -2.95 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556672452 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078935 0.000052526 -0.000136662 2 6 -0.000055241 0.000155833 -0.000359411 3 8 -0.000261932 -0.000291565 0.000715783 4 6 0.000250179 0.000277562 -0.000251212 5 6 -0.000005261 -0.000038390 0.000033969 6 1 -0.000047847 0.000002549 0.000031753 7 1 0.000026306 -0.000006307 -0.000027465 8 1 -0.000002856 -0.000043849 -0.000045700 9 6 0.000133830 -0.000342111 0.000044985 10 1 -0.000063118 0.000043834 0.000028612 11 1 0.000113266 0.000100580 -0.000162559 12 1 -0.000008392 0.000089336 0.000127905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715783 RMS 0.000188696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495184 RMS 0.000151041 Search for a saddle point. Step number 4 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01203 0.00264 0.02014 0.02777 0.03094 Eigenvalues --- 0.03098 0.04583 0.07320 0.07600 0.15985 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16134 Eigenvalues --- 0.22003 0.24933 0.24979 0.25054 0.32222 Eigenvalues --- 0.34502 0.34544 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46215 0.49924 0.60977 1.09035 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 -0.72164 -0.68066 0.06756 0.06151 0.04396 A13 A3 A12 A1 D7 1 -0.03507 -0.02717 0.02518 0.02433 0.02322 RFO step: Lambda0=2.184090192D-05 Lambda=-8.12554655D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01436783 RMS(Int)= 0.00008312 Iteration 2 RMS(Cart)= 0.00011355 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25234 0.00014 0.00000 0.00003 0.00003 2.25238 R2 2.63891 0.00020 0.00000 0.00024 0.00024 2.63914 R3 2.83641 -0.00011 0.00000 0.00016 0.00016 2.83657 R4 2.59916 0.00015 0.00000 0.00030 0.00030 2.59946 R5 2.50176 0.00001 0.00000 0.00001 0.00001 2.50177 R6 2.05143 -0.00001 0.00000 -0.00006 -0.00006 2.05137 R7 2.04162 -0.00000 0.00000 -0.00000 -0.00000 2.04162 R8 2.04467 0.00000 0.00000 0.00001 0.00001 2.04468 R9 2.05434 0.00004 0.00000 0.00010 0.00010 2.05444 R10 2.06479 -0.00016 0.00000 -0.00029 -0.00029 2.06451 R11 2.06451 0.00015 0.00000 0.00018 0.00018 2.06469 A1 2.10484 0.00034 0.00000 -0.00004 -0.00005 2.10480 A2 2.20324 0.00015 0.00000 0.00018 0.00017 2.20342 A3 1.97376 -0.00050 0.00000 -0.00036 -0.00036 1.97340 A4 2.05243 -0.00012 0.00000 0.00045 0.00045 2.05288 A5 2.12885 -0.00002 0.00000 -0.00010 -0.00010 2.12876 A6 2.00657 -0.00004 0.00000 0.00011 0.00011 2.00667 A7 2.14672 0.00007 0.00000 0.00002 0.00002 2.14674 A8 2.08518 -0.00001 0.00000 0.00007 0.00007 2.08524 A9 2.12383 -0.00000 0.00000 -0.00010 -0.00010 2.12372 A10 2.07393 0.00001 0.00000 0.00004 0.00004 2.07397 A11 1.92380 0.00012 0.00000 0.00071 0.00071 1.92451 A12 1.90702 -0.00025 0.00000 -0.00336 -0.00336 1.90365 A13 1.91800 0.00005 0.00000 0.00265 0.00265 1.92065 A14 1.92335 0.00006 0.00000 -0.00067 -0.00067 1.92269 A15 1.92548 -0.00004 0.00000 0.00044 0.00044 1.92592 A16 1.86528 0.00005 0.00000 0.00018 0.00018 1.86546 D1 1.69217 -0.00032 0.00000 0.02928 0.02928 1.72145 D2 -1.50158 -0.00040 0.00000 0.02494 0.02494 -1.47664 D3 -0.04995 -0.00005 0.00000 -0.01916 -0.01916 -0.06911 D4 2.06603 -0.00006 0.00000 -0.02170 -0.02170 2.04434 D5 -2.17573 -0.00011 0.00000 -0.02192 -0.02192 -2.19766 D6 -3.13589 0.00004 0.00000 -0.01451 -0.01451 3.13279 D7 -1.01990 0.00003 0.00000 -0.01705 -0.01705 -1.03695 D8 1.02152 -0.00002 0.00000 -0.01728 -0.01728 1.00424 D9 2.83087 -0.00006 0.00000 -0.00091 -0.00091 2.82997 D10 -0.35842 -0.00001 0.00000 -0.00036 -0.00036 -0.35878 D11 3.08628 0.00007 0.00000 0.00098 0.00098 3.08726 D12 -0.03089 0.00006 0.00000 0.00085 0.00085 -0.03003 D13 -0.00374 0.00003 0.00000 0.00039 0.00039 -0.00336 D14 -3.12092 0.00001 0.00000 0.00026 0.00026 -3.12065 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.046299 0.001800 NO RMS Displacement 0.014354 0.001200 NO Predicted change in Energy= 6.870127D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000210 0.046774 0.009234 2 6 0 -0.006679 0.014816 1.200694 3 8 0 1.191579 -0.000086 1.917894 4 6 0 1.640469 1.193119 2.434580 5 6 0 2.547166 1.242921 3.397947 6 1 0 2.908234 2.202342 3.739061 7 1 0 2.955597 0.344198 3.840897 8 1 0 1.230415 2.080307 1.962196 9 6 0 -1.219243 -0.091110 2.079113 10 1 0 -2.123943 -0.066255 1.476761 11 1 0 -1.169406 -1.024052 2.645389 12 1 0 -1.225773 0.722637 2.808170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191906 0.000000 3 O 2.250675 1.396575 0.000000 4 C 3.144556 2.371491 1.375574 0.000000 5 C 4.404914 3.585845 2.360771 1.323879 0.000000 6 H 5.197801 4.441317 3.333804 2.080248 1.080379 7 H 4.848391 3.981739 2.632153 2.104271 1.081999 8 H 3.076322 2.525181 2.081228 1.085539 2.120479 9 C 2.406128 1.501050 2.417920 3.154925 4.207707 10 H 2.583922 2.136725 3.345394 4.083410 5.217677 11 H 3.076199 2.125636 2.674323 3.585483 4.417966 12 H 3.129351 2.138032 2.675539 2.928526 3.854037 6 7 8 9 10 6 H 0.000000 7 H 1.861535 0.000000 8 H 2.446879 3.085425 0.000000 9 C 5.005138 4.552215 3.275598 0.000000 10 H 5.965512 5.617770 4.011869 1.087165 0.000000 11 H 5.313463 4.507438 3.982831 1.092490 1.787234 12 H 4.488441 4.323609 2.931177 1.092589 1.789332 11 12 11 H 0.000000 12 H 1.755163 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.635443 -1.170893 0.117689 2 6 0 1.006322 -0.176886 -0.074136 3 8 0 -0.302309 -0.245967 -0.556975 4 6 0 -1.325491 -0.139286 0.356218 5 6 0 -2.563665 0.153717 -0.009473 6 1 0 -3.346248 0.177753 0.734977 7 1 0 -2.819887 0.349405 -1.042322 8 1 0 -1.048251 -0.357788 1.382760 9 6 0 1.502737 1.231279 0.080120 10 1 0 2.519177 1.232118 0.465836 11 1 0 1.468123 1.730381 -0.891082 12 1 0 0.842593 1.790063 0.747743 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2124341 2.2436552 1.9227638 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5915756143 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.39D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999975 0.006777 0.000119 -0.002228 Ang= 0.82 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556666826 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000034124 -0.000070145 0.000064752 2 6 -0.000134329 0.000118142 -0.000168857 3 8 0.000085577 -0.000082748 0.000057488 4 6 -0.000027078 0.000062245 0.000044396 5 6 -0.000004465 -0.000006453 0.000009076 6 1 0.000005235 0.000000650 -0.000007851 7 1 -0.000002063 -0.000002774 -0.000004444 8 1 0.000010466 -0.000009589 -0.000022115 9 6 0.000010597 0.000036475 0.000018334 10 1 -0.000012260 0.000006952 0.000015937 11 1 0.000021226 -0.000029633 -0.000021971 12 1 0.000012971 -0.000023122 0.000015257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168857 RMS 0.000052910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109128 RMS 0.000036500 Search for a saddle point. Step number 5 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01216 0.00152 0.02010 0.02780 0.03096 Eigenvalues --- 0.03098 0.04617 0.07318 0.07598 0.15973 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16135 Eigenvalues --- 0.22003 0.24879 0.24975 0.25048 0.32221 Eigenvalues --- 0.34502 0.34544 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46198 0.49921 0.60977 1.09027 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 D3 1 -0.72451 -0.67889 0.06293 0.05816 0.03902 A13 A12 A3 A1 D11 1 -0.03523 0.02704 -0.02537 0.02498 0.02288 RFO step: Lambda0=6.565579512D-10 Lambda=-2.06965780D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00726317 RMS(Int)= 0.00004133 Iteration 2 RMS(Cart)= 0.00004257 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25238 -0.00007 0.00000 -0.00011 -0.00011 2.25226 R2 2.63914 0.00010 0.00000 0.00025 0.00025 2.63939 R3 2.83657 -0.00001 0.00000 0.00003 0.00003 2.83661 R4 2.59946 0.00004 0.00000 0.00009 0.00009 2.59955 R5 2.50177 -0.00000 0.00000 -0.00001 -0.00001 2.50176 R6 2.05137 -0.00000 0.00000 -0.00001 -0.00001 2.05136 R7 2.04162 0.00000 0.00000 0.00000 0.00000 2.04162 R8 2.04468 -0.00000 0.00000 -0.00000 -0.00000 2.04468 R9 2.05444 0.00000 0.00000 0.00002 0.00002 2.05446 R10 2.06451 0.00002 0.00000 0.00017 0.00017 2.06467 R11 2.06469 -0.00001 0.00000 -0.00016 -0.00016 2.06454 A1 2.10480 0.00002 0.00000 -0.00011 -0.00011 2.10468 A2 2.20342 0.00009 0.00000 0.00039 0.00039 2.20381 A3 1.97340 -0.00011 0.00000 -0.00037 -0.00037 1.97303 A4 2.05288 -0.00007 0.00000 -0.00037 -0.00037 2.05251 A5 2.12876 -0.00001 0.00000 -0.00007 -0.00007 2.12868 A6 2.00667 -0.00001 0.00000 -0.00007 -0.00007 2.00660 A7 2.14674 0.00002 0.00000 0.00009 0.00009 2.14683 A8 2.08524 -0.00000 0.00000 -0.00000 -0.00000 2.08524 A9 2.12372 -0.00001 0.00000 -0.00005 -0.00005 2.12367 A10 2.07397 0.00001 0.00000 0.00004 0.00004 2.07401 A11 1.92451 0.00004 0.00000 0.00047 0.00047 1.92498 A12 1.90365 -0.00006 0.00000 -0.00116 -0.00116 1.90249 A13 1.92065 0.00001 0.00000 0.00068 0.00068 1.92133 A14 1.92269 0.00000 0.00000 -0.00063 -0.00063 1.92205 A15 1.92592 -0.00000 0.00000 0.00060 0.00060 1.92652 A16 1.86546 0.00001 0.00000 0.00000 0.00000 1.86546 D1 1.72145 0.00001 0.00000 -0.00090 -0.00090 1.72055 D2 -1.47664 -0.00002 0.00000 -0.00252 -0.00252 -1.47916 D3 -0.06911 -0.00003 0.00000 -0.01373 -0.01373 -0.08284 D4 2.04434 -0.00004 0.00000 -0.01496 -0.01496 2.02938 D5 -2.19766 -0.00006 0.00000 -0.01525 -0.01525 -2.21290 D6 3.13279 0.00002 0.00000 -0.01198 -0.01198 3.12080 D7 -1.03695 0.00000 0.00000 -0.01321 -0.01321 -1.05016 D8 1.00424 -0.00001 0.00000 -0.01350 -0.01350 0.99074 D9 2.82997 -0.00001 0.00000 -0.00058 -0.00058 2.82938 D10 -0.35878 -0.00003 0.00000 -0.00182 -0.00182 -0.36060 D11 3.08726 -0.00002 0.00000 -0.00125 -0.00125 3.08602 D12 -0.03003 -0.00001 0.00000 -0.00069 -0.00069 -0.03072 D13 -0.00336 0.00000 0.00000 0.00009 0.00009 -0.00326 D14 -3.12065 0.00001 0.00000 0.00065 0.00065 -3.12000 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021669 0.001800 NO RMS Displacement 0.007263 0.001200 NO Predicted change in Energy=-1.034500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000894 0.044284 0.010086 2 6 0 -0.006606 0.014258 1.201531 3 8 0 1.191227 -0.000419 1.919700 4 6 0 1.640840 1.193737 2.433676 5 6 0 2.546348 1.245067 3.398071 6 1 0 2.908984 2.204940 3.736245 7 1 0 2.952630 0.347037 3.844384 8 1 0 1.233299 2.080029 1.957466 9 6 0 -1.219508 -0.091552 2.079528 10 1 0 -2.124568 -0.054788 1.478308 11 1 0 -1.175415 -1.031064 2.635496 12 1 0 -1.219920 0.714082 2.817446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191847 0.000000 3 O 2.250670 1.396705 0.000000 4 C 3.143955 2.371377 1.375621 0.000000 5 C 4.404504 3.585701 2.360756 1.323872 0.000000 6 H 5.197084 4.441230 3.333787 2.080242 1.080381 7 H 4.848323 3.981518 2.632048 2.104231 1.081997 8 H 3.074959 2.525116 2.081217 1.085532 2.120519 9 C 2.406329 1.501068 2.417745 3.155785 4.207942 10 H 2.585165 2.137085 3.345486 4.080421 5.214649 11 H 3.071295 2.124869 2.678729 3.594685 4.428749 12 H 3.133734 2.138473 2.670223 2.925970 3.847577 6 7 8 9 10 6 H 0.000000 7 H 1.861559 0.000000 8 H 2.446952 3.085420 0.000000 9 C 5.006299 4.551243 3.278250 0.000000 10 H 5.961652 5.615844 4.007781 1.087175 0.000000 11 H 5.325945 4.516783 3.992559 1.092579 1.786921 12 H 4.484942 4.312714 2.936608 1.092506 1.789648 11 12 11 H 0.000000 12 H 1.755170 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.634761 -1.171425 0.116649 2 6 0 1.006222 -0.176817 -0.073597 3 8 0 -0.302263 -0.244543 -0.557400 4 6 0 -1.325646 -0.140315 0.355921 5 6 0 -2.563566 0.154418 -0.009214 6 1 0 -3.346581 0.175310 0.734878 7 1 0 -2.819203 0.354113 -1.041439 8 1 0 -1.048954 -0.363404 1.381618 9 6 0 1.503303 1.231052 0.081380 10 1 0 2.515092 1.232048 0.479165 11 1 0 1.481886 1.725199 -0.892831 12 1 0 0.835890 1.794454 0.737664 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2110641 2.2437759 1.9227470 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5898293560 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.39D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000422 0.000169 0.000120 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 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668041 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000018529 0.000003695 -0.000001963 2 6 -0.000074742 -0.000021538 -0.000080252 3 8 0.000028942 -0.000037736 0.000091403 4 6 0.000046190 0.000025437 -0.000046326 5 6 -0.000001165 0.000000195 0.000012963 6 1 -0.000014220 0.000000110 0.000015699 7 1 0.000001191 -0.000002011 -0.000001256 8 1 -0.000008515 -0.000001913 -0.000000540 9 6 0.000025867 0.000106080 0.000027069 10 1 0.000003042 -0.000029497 -0.000006666 11 1 0.000014277 -0.000022672 -0.000018968 12 1 -0.000002338 -0.000020150 0.000008838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106080 RMS 0.000035056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081253 RMS 0.000026683 Search for a saddle point. Step number 6 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01240 0.00121 0.02000 0.02785 0.03096 Eigenvalues --- 0.03099 0.04607 0.07315 0.07598 0.15967 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16140 Eigenvalues --- 0.22003 0.24833 0.24965 0.25043 0.32220 Eigenvalues --- 0.34499 0.34543 0.35142 0.35335 0.35754 Eigenvalues --- 0.35947 0.46178 0.49920 0.60977 1.09014 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 A13 1 0.72255 0.68435 -0.04469 -0.03728 0.03249 A3 D9 A1 D3 A4 1 0.03061 0.02633 -0.02555 -0.02462 0.02111 RFO step: Lambda0=3.376472603D-08 Lambda=-4.12193999D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00255126 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25226 0.00000 0.00000 -0.00002 -0.00002 2.25225 R2 2.63939 0.00008 0.00000 0.00024 0.00024 2.63963 R3 2.83661 -0.00003 0.00000 -0.00008 -0.00008 2.83652 R4 2.59955 0.00002 0.00000 0.00006 0.00006 2.59960 R5 2.50176 0.00001 0.00000 0.00002 0.00002 2.50177 R6 2.05136 0.00000 0.00000 0.00001 0.00001 2.05136 R7 2.04162 0.00000 0.00000 0.00000 0.00000 2.04163 R8 2.04468 0.00000 0.00000 0.00000 0.00000 2.04468 R9 2.05446 -0.00000 0.00000 0.00000 0.00000 2.05447 R10 2.06467 0.00001 0.00000 0.00008 0.00008 2.06476 R11 2.06454 -0.00001 0.00000 -0.00008 -0.00008 2.06445 A1 2.10468 0.00006 0.00000 0.00021 0.00021 2.10489 A2 2.20381 0.00002 0.00000 0.00009 0.00009 2.20391 A3 1.97303 -0.00008 0.00000 -0.00033 -0.00033 1.97271 A4 2.05251 -0.00004 0.00000 -0.00020 -0.00020 2.05232 A5 2.12868 0.00000 0.00000 0.00001 0.00001 2.12870 A6 2.00660 -0.00001 0.00000 -0.00002 -0.00002 2.00658 A7 2.14683 0.00001 0.00000 0.00007 0.00007 2.14689 A8 2.08524 0.00000 0.00000 0.00003 0.00003 2.08527 A9 2.12367 -0.00000 0.00000 -0.00002 -0.00002 2.12365 A10 2.07401 -0.00000 0.00000 0.00001 0.00001 2.07402 A11 1.92498 -0.00000 0.00000 0.00003 0.00003 1.92501 A12 1.90249 -0.00005 0.00000 -0.00081 -0.00081 1.90168 A13 1.92133 0.00004 0.00000 0.00067 0.00067 1.92200 A14 1.92205 -0.00000 0.00000 -0.00045 -0.00045 1.92160 A15 1.92652 0.00001 0.00000 0.00049 0.00049 1.92702 A16 1.86546 0.00001 0.00000 0.00006 0.00006 1.86552 D1 1.72055 -0.00001 0.00000 0.00111 0.00111 1.72166 D2 -1.47916 -0.00001 0.00000 0.00072 0.00072 -1.47844 D3 -0.08284 0.00002 0.00000 -0.00396 -0.00396 -0.08680 D4 2.02938 -0.00001 0.00000 -0.00502 -0.00502 2.02436 D5 -2.21290 -0.00001 0.00000 -0.00504 -0.00504 -2.21795 D6 3.12080 0.00002 0.00000 -0.00355 -0.00355 3.11725 D7 -1.05016 -0.00001 0.00000 -0.00461 -0.00461 -1.05477 D8 0.99074 -0.00001 0.00000 -0.00463 -0.00463 0.98611 D9 2.82938 -0.00004 0.00000 -0.00221 -0.00221 2.82717 D10 -0.36060 -0.00001 0.00000 -0.00083 -0.00083 -0.36143 D11 3.08602 0.00004 0.00000 0.00142 0.00142 3.08744 D12 -0.03072 0.00002 0.00000 0.00079 0.00079 -0.02994 D13 -0.00326 0.00000 0.00000 -0.00007 -0.00007 -0.00333 D14 -3.12000 -0.00002 0.00000 -0.00071 -0.00071 -3.12071 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.007480 0.001800 NO RMS Displacement 0.002551 0.001200 NO Predicted change in Energy=-1.892145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000258 0.042581 0.009674 2 6 0 -0.006504 0.013833 1.201146 3 8 0 1.191735 -0.000671 1.918888 4 6 0 1.641265 1.193730 2.432447 5 6 0 2.545320 1.245457 3.398196 6 1 0 2.907031 2.205475 3.736953 7 1 0 2.950909 0.347594 3.845480 8 1 0 1.233936 2.079809 1.955652 9 6 0 -1.218743 -0.090991 2.080098 10 1 0 -2.124328 -0.050830 1.479884 11 1 0 -1.176077 -1.032518 2.632849 12 1 0 -1.216596 0.712143 2.820669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191838 0.000000 3 O 2.250908 1.396831 0.000000 4 C 3.144500 2.371371 1.375651 0.000000 5 C 4.405262 3.585489 2.360801 1.323882 0.000000 6 H 5.198081 4.440979 3.333869 2.080271 1.080382 7 H 4.848998 3.981229 2.632060 2.104228 1.081999 8 H 3.075564 2.525119 2.081233 1.085535 2.120567 9 C 2.406338 1.501023 2.417550 3.155045 4.206144 10 H 2.585364 2.137067 3.345372 4.078725 5.212091 11 H 3.069307 2.124270 2.679735 3.596353 4.429867 12 H 3.135401 2.138881 2.668590 2.924041 3.843173 6 7 8 9 10 6 H 0.000000 7 H 1.861565 0.000000 8 H 2.447053 3.085452 0.000000 9 C 5.004092 4.549168 3.277728 0.000000 10 H 5.958175 5.613628 4.005486 1.087177 0.000000 11 H 5.326858 4.517432 3.994163 1.092623 1.786678 12 H 4.480392 4.307114 2.936644 1.092462 1.789919 11 12 11 H 0.000000 12 H 1.755209 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.636186 -1.170435 0.116801 2 6 0 1.006348 -0.176644 -0.073363 3 8 0 -0.302110 -0.245753 -0.557408 4 6 0 -1.325592 -0.141550 0.355850 5 6 0 -2.563249 0.154404 -0.009225 6 1 0 -3.346141 0.176539 0.734963 7 1 0 -2.818695 0.354464 -1.041429 8 1 0 -1.048903 -0.364411 1.381600 9 6 0 1.501540 1.231872 0.081360 10 1 0 2.511937 1.234417 0.482663 11 1 0 1.483755 1.723569 -0.894213 12 1 0 0.831161 1.796434 0.733537 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2099301 2.2441180 1.9229285 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5913217258 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.39D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000192 0.000054 -0.000236 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668178 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000009997 -0.000000654 0.000025007 2 6 -0.000039381 0.000014625 -0.000031372 3 8 0.000062030 -0.000020587 -0.000020623 4 6 -0.000054454 0.000006322 0.000047485 5 6 -0.000009028 0.000001599 0.000004354 6 1 0.000017009 -0.000001186 -0.000014870 7 1 -0.000001009 -0.000000792 0.000000639 8 1 0.000018772 -0.000000967 -0.000014998 9 6 -0.000000836 0.000037485 0.000011494 10 1 -0.000002759 -0.000013439 -0.000001264 11 1 -0.000001758 -0.000010936 0.000002740 12 1 0.000001417 -0.000011470 -0.000008594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062030 RMS 0.000021533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037832 RMS 0.000011823 Search for a saddle point. Step number 7 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01241 0.00044 0.01965 0.02880 0.03096 Eigenvalues --- 0.03167 0.04596 0.07296 0.07597 0.15967 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16154 Eigenvalues --- 0.22003 0.24804 0.24969 0.25037 0.32219 Eigenvalues --- 0.34501 0.34544 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46156 0.49921 0.60976 1.09011 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D5 A3 1 -0.72200 -0.68445 0.04353 0.03551 -0.03282 D9 A13 A1 D11 D3 1 -0.03270 -0.03100 0.02666 0.02562 0.02528 RFO step: Lambda0=3.098592823D-10 Lambda=-1.68835552D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00265919 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25225 -0.00002 0.00000 -0.00006 -0.00006 2.25219 R2 2.63963 0.00003 0.00000 0.00019 0.00019 2.63982 R3 2.83652 0.00001 0.00000 0.00003 0.00003 2.83655 R4 2.59960 0.00000 0.00000 0.00003 0.00003 2.59964 R5 2.50177 -0.00000 0.00000 -0.00001 -0.00001 2.50177 R6 2.05136 -0.00000 0.00000 -0.00001 -0.00001 2.05136 R7 2.04163 0.00000 0.00000 0.00000 0.00000 2.04163 R8 2.04468 0.00000 0.00000 0.00000 0.00000 2.04468 R9 2.05447 0.00000 0.00000 0.00002 0.00002 2.05448 R10 2.06476 0.00001 0.00000 0.00012 0.00012 2.06487 R11 2.06445 -0.00001 0.00000 -0.00014 -0.00014 2.06432 A1 2.10489 -0.00001 0.00000 -0.00009 -0.00009 2.10480 A2 2.20391 0.00001 0.00000 0.00012 0.00012 2.20402 A3 1.97271 0.00000 0.00000 -0.00006 -0.00006 1.97265 A4 2.05232 -0.00002 0.00000 -0.00023 -0.00023 2.05208 A5 2.12870 -0.00000 0.00000 -0.00003 -0.00003 2.12866 A6 2.00658 0.00000 0.00000 -0.00003 -0.00003 2.00655 A7 2.14689 -0.00000 0.00000 -0.00003 -0.00003 2.14687 A8 2.08527 0.00000 0.00000 0.00001 0.00001 2.08528 A9 2.12365 -0.00000 0.00000 -0.00003 -0.00003 2.12362 A10 2.07402 -0.00000 0.00000 -0.00000 -0.00000 2.07402 A11 1.92501 0.00000 0.00000 0.00009 0.00009 1.92509 A12 1.90168 -0.00000 0.00000 -0.00048 -0.00048 1.90120 A13 1.92200 0.00000 0.00000 0.00040 0.00040 1.92239 A14 1.92160 -0.00001 0.00000 -0.00044 -0.00044 1.92116 A15 1.92702 0.00000 0.00000 0.00040 0.00040 1.92741 A16 1.86552 0.00000 0.00000 0.00003 0.00003 1.86555 D1 1.72166 -0.00000 0.00000 0.00003 0.00003 1.72169 D2 -1.47844 -0.00000 0.00000 -0.00049 -0.00049 -1.47893 D3 -0.08680 0.00001 0.00000 -0.00424 -0.00424 -0.09104 D4 2.02436 -0.00000 0.00000 -0.00504 -0.00504 2.01932 D5 -2.21795 -0.00000 0.00000 -0.00506 -0.00506 -2.22301 D6 3.11725 0.00001 0.00000 -0.00368 -0.00368 3.11358 D7 -1.05477 0.00000 0.00000 -0.00448 -0.00448 -1.05925 D8 0.98611 0.00000 0.00000 -0.00450 -0.00450 0.98161 D9 2.82717 0.00001 0.00000 -0.00064 -0.00064 2.82653 D10 -0.36143 -0.00003 0.00000 -0.00267 -0.00267 -0.36410 D11 3.08744 -0.00004 0.00000 -0.00221 -0.00221 3.08523 D12 -0.02994 -0.00002 0.00000 -0.00115 -0.00115 -0.03108 D13 -0.00333 -0.00000 0.00000 -0.00002 -0.00002 -0.00336 D14 -3.12071 0.00002 0.00000 0.00104 0.00104 -3.11966 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.006542 0.001800 NO RMS Displacement 0.002659 0.001200 NO Predicted change in Energy=-8.426278D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000317 0.042206 0.009926 2 6 0 -0.006571 0.013851 1.201375 3 8 0 1.191743 -0.000603 1.919188 4 6 0 1.641185 1.194057 2.432274 5 6 0 2.544661 1.246185 3.398539 6 1 0 2.907891 2.206257 3.735521 7 1 0 2.949004 0.348506 3.847318 8 1 0 1.235804 2.079878 1.953351 9 6 0 -1.218775 -0.091216 2.080371 10 1 0 -2.124511 -0.047369 1.480627 11 1 0 -1.177822 -1.035070 2.629389 12 1 0 -1.214719 0.708928 2.824057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191806 0.000000 3 O 2.250913 1.396933 0.000000 4 C 3.144356 2.371307 1.375670 0.000000 5 C 4.405218 3.585382 2.360794 1.323878 0.000000 6 H 5.197803 4.441016 3.333835 2.080275 1.080384 7 H 4.849139 3.981009 2.632020 2.104209 1.082000 8 H 3.074969 2.525357 2.081227 1.085532 2.120547 9 C 2.406393 1.501037 2.417600 3.155176 4.205908 10 H 2.585707 2.137148 3.345455 4.077651 5.210838 11 H 3.067592 2.123980 2.681296 3.599258 4.433125 12 H 3.136904 2.139124 2.667074 2.923189 3.840783 6 7 8 9 10 6 H 0.000000 7 H 1.861565 0.000000 8 H 2.447034 3.085420 0.000000 9 C 5.004725 4.548169 3.279442 0.000000 10 H 5.957217 5.612352 4.005042 1.087186 0.000000 11 H 5.331301 4.519770 3.998189 1.092684 1.786457 12 H 4.479807 4.302738 2.939846 1.092390 1.790114 11 12 11 H 0.000000 12 H 1.755217 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.636116 -1.170482 0.116322 2 6 0 1.006326 -0.176576 -0.073193 3 8 0 -0.302111 -0.245449 -0.557622 4 6 0 -1.325610 -0.141969 0.355728 5 6 0 -2.563126 0.154882 -0.009084 6 1 0 -3.346457 0.174400 0.734717 7 1 0 -2.818188 0.357297 -1.040925 8 1 0 -1.049478 -0.368092 1.380911 9 6 0 1.501526 1.231900 0.082009 10 1 0 2.510441 1.234512 0.487047 11 1 0 1.488141 1.722000 -0.894506 12 1 0 0.828812 1.797907 0.730398 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2091297 2.2442241 1.9229423 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5899410209 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000251 0.000062 0.000017 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668072 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005748 0.000017208 -0.000012772 2 6 -0.000007352 -0.000020223 0.000032504 3 8 -0.000022008 -0.000000961 0.000012236 4 6 0.000072163 -0.000003481 -0.000063491 5 6 0.000001561 -0.000002440 0.000001799 6 1 -0.000022174 0.000000812 0.000023461 7 1 -0.000000249 -0.000000839 0.000002285 8 1 -0.000018876 0.000002298 0.000010430 9 6 0.000002810 -0.000009866 -0.000003898 10 1 0.000002202 -0.000002774 -0.000002768 11 1 0.000002122 0.000008541 0.000003582 12 1 -0.000004452 0.000011724 -0.000003368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072163 RMS 0.000019599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056515 RMS 0.000013567 Search for a saddle point. Step number 8 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01240 0.00012 0.01902 0.02937 0.03097 Eigenvalues --- 0.03270 0.04582 0.07278 0.07595 0.15966 Eigenvalues --- 0.15995 0.16000 0.16000 0.16000 0.16164 Eigenvalues --- 0.22003 0.24774 0.24969 0.25032 0.32218 Eigenvalues --- 0.34502 0.34545 0.35143 0.35336 0.35754 Eigenvalues --- 0.35947 0.46126 0.49920 0.60976 1.09009 Eigenvectors required to have negative eigenvalues: D1 D2 D4 D9 D5 1 -0.72126 -0.68468 0.04516 -0.03761 0.03675 A3 A13 D3 A1 D10 1 -0.03399 -0.02978 0.02924 0.02653 -0.02446 RFO step: Lambda0=3.007208284D-11 Lambda=-4.86053679D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01052271 RMS(Int)= 0.00007703 Iteration 2 RMS(Cart)= 0.00008019 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25219 0.00001 0.00000 0.00012 0.00012 2.25231 R2 2.63982 0.00000 0.00000 -0.00052 -0.00052 2.63930 R3 2.83655 -0.00001 0.00000 0.00003 0.00003 2.83658 R4 2.59964 -0.00000 0.00000 -0.00009 -0.00009 2.59955 R5 2.50177 0.00001 0.00000 -0.00002 -0.00002 2.50175 R6 2.05136 0.00000 0.00000 -0.00003 -0.00003 2.05133 R7 2.04163 0.00000 0.00000 -0.00002 -0.00002 2.04161 R8 2.04468 0.00000 0.00000 -0.00001 -0.00001 2.04467 R9 2.05448 -0.00000 0.00000 -0.00004 -0.00004 2.05444 R10 2.06487 -0.00001 0.00000 -0.00030 -0.00030 2.06458 R11 2.06432 0.00001 0.00000 0.00033 0.00033 2.06465 A1 2.10480 0.00000 0.00000 0.00010 0.00010 2.10490 A2 2.20402 -0.00001 0.00000 -0.00022 -0.00022 2.20380 A3 1.97265 0.00001 0.00000 0.00019 0.00019 1.97284 A4 2.05208 -0.00000 0.00000 0.00068 0.00068 2.05277 A5 2.12866 0.00000 0.00000 0.00001 0.00001 2.12867 A6 2.00655 -0.00000 0.00000 0.00006 0.00006 2.00662 A7 2.14687 0.00000 0.00000 -0.00013 -0.00013 2.14674 A8 2.08528 0.00000 0.00000 -0.00007 -0.00007 2.08521 A9 2.12362 0.00000 0.00000 0.00005 0.00005 2.12367 A10 2.07402 -0.00000 0.00000 0.00001 0.00001 2.07403 A11 1.92509 -0.00001 0.00000 -0.00016 -0.00016 1.92493 A12 1.90120 0.00000 0.00000 0.00153 0.00153 1.90273 A13 1.92239 -0.00000 0.00000 -0.00129 -0.00129 1.92110 A14 1.92116 0.00000 0.00000 0.00136 0.00136 1.92252 A15 1.92741 -0.00000 0.00000 -0.00124 -0.00124 1.92617 A16 1.86555 0.00000 0.00000 -0.00015 -0.00015 1.86540 D1 1.72169 -0.00000 0.00000 0.00061 0.00061 1.72230 D2 -1.47893 0.00001 0.00000 0.00170 0.00170 -1.47723 D3 -0.09104 0.00001 0.00000 0.01688 0.01688 -0.07416 D4 2.01932 0.00001 0.00000 0.01943 0.01944 2.03875 D5 -2.22301 0.00001 0.00000 0.01941 0.01941 -2.20360 D6 3.11358 0.00000 0.00000 0.01570 0.01570 3.12928 D7 -1.05925 0.00000 0.00000 0.01826 0.01826 -1.04099 D8 0.98161 0.00001 0.00000 0.01823 0.01823 0.99984 D9 2.82653 -0.00004 0.00000 0.00727 0.00727 2.83380 D10 -0.36410 0.00001 0.00000 0.00607 0.00607 -0.35803 D11 3.08523 0.00006 0.00000 -0.00105 -0.00105 3.08417 D12 -0.03108 0.00003 0.00000 -0.00041 -0.00041 -0.03149 D13 -0.00336 0.00000 0.00000 0.00025 0.00025 -0.00311 D14 -3.11966 -0.00003 0.00000 0.00089 0.00089 -3.11878 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.029083 0.001800 NO RMS Displacement 0.010522 0.001200 NO Predicted change in Energy=-2.430094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.001414 0.044730 0.009612 2 6 0 -0.006609 0.014607 1.201074 3 8 0 1.190711 -0.000184 1.919998 4 6 0 1.639240 1.193379 2.436301 5 6 0 2.547718 1.243743 3.397946 6 1 0 2.910485 2.203329 3.736777 7 1 0 2.956957 0.345249 3.840601 8 1 0 1.229535 2.080226 1.963021 9 6 0 -1.219913 -0.090983 2.078515 10 1 0 -2.124458 -0.062759 1.476079 11 1 0 -1.171753 -1.025959 2.641646 12 1 0 -1.225123 0.720232 2.810367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191869 0.000000 3 O 2.250782 1.396656 0.000000 4 C 3.144946 2.371521 1.375623 0.000000 5 C 4.404782 3.586309 2.360752 1.323869 0.000000 6 H 5.197499 4.441816 3.333733 2.080216 1.080375 7 H 4.847888 3.982355 2.632046 2.104224 1.081994 8 H 3.076903 2.524955 2.081217 1.085518 2.120453 9 C 2.406329 1.501053 2.417536 3.154735 4.209208 10 H 2.584843 2.137030 3.345344 4.082320 5.218214 11 H 3.074133 2.124991 2.674738 3.587382 4.422443 12 H 3.131281 2.138342 2.673575 2.927178 3.854042 6 7 8 9 10 6 H 0.000000 7 H 1.861558 0.000000 8 H 2.446826 3.085359 0.000000 9 C 5.007383 4.554283 3.275253 0.000000 10 H 5.966285 5.619450 4.009834 1.087165 0.000000 11 H 5.319048 4.512644 3.984357 1.092527 1.787162 12 H 4.490107 4.323400 2.931369 1.092567 1.789470 11 12 11 H 0.000000 12 H 1.755134 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.634736 -1.171822 0.117389 2 6 0 1.006349 -0.177226 -0.073561 3 8 0 -0.302350 -0.244799 -0.556662 4 6 0 -1.325502 -0.137179 0.356528 5 6 0 -2.564148 0.153061 -0.009734 6 1 0 -3.347141 0.175124 0.734340 7 1 0 -2.820507 0.346924 -1.042888 8 1 0 -1.048336 -0.355489 1.383110 9 6 0 1.503798 1.230651 0.080014 10 1 0 2.518896 1.231482 0.469247 11 1 0 1.473259 1.727131 -0.892709 12 1 0 0.841754 1.791953 0.743596 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2145333 2.2431404 1.9224426 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5870071869 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.38D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000645 -0.000243 0.000238 Ang= 0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556666994 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000031432 -0.000017538 0.000054486 2 6 -0.000139916 -0.000011916 -0.000051107 3 8 0.000041250 -0.000002331 0.000067644 4 6 0.000165396 0.000014438 -0.000162929 5 6 0.000005079 -0.000006450 0.000004867 6 1 -0.000056596 0.000002210 0.000057940 7 1 -0.000000902 -0.000002867 0.000004007 8 1 -0.000045178 0.000005725 0.000026634 9 6 -0.000001577 0.000069206 0.000011193 10 1 -0.000005432 -0.000001560 0.000002477 11 1 -0.000004403 -0.000026294 -0.000016384 12 1 0.000010848 -0.000022621 0.000001173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000165396 RMS 0.000053494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140394 RMS 0.000038266 Search for a saddle point. Step number 9 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01247 0.00128 0.01507 0.02982 0.03095 Eigenvalues --- 0.03748 0.04566 0.07268 0.07589 0.15957 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16165 Eigenvalues --- 0.22003 0.24742 0.24988 0.25022 0.32218 Eigenvalues --- 0.34503 0.34545 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46132 0.49921 0.60976 1.09017 Eigenvectors required to have negative eigenvalues: D1 D2 D9 D10 D4 1 0.72020 0.68078 0.06680 0.06231 -0.04762 D5 D3 A3 A13 A1 1 -0.04217 -0.03341 0.03240 0.02957 -0.02830 RFO step: Lambda0=2.156735901D-10 Lambda=-2.52639633D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00795818 RMS(Int)= 0.00003973 Iteration 2 RMS(Cart)= 0.00004256 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25231 -0.00005 0.00000 -0.00009 -0.00009 2.25222 R2 2.63930 0.00009 0.00000 0.00043 0.00043 2.63972 R3 2.83658 -0.00000 0.00000 -0.00004 -0.00004 2.83654 R4 2.59955 0.00001 0.00000 0.00007 0.00007 2.59962 R5 2.50175 0.00001 0.00000 0.00002 0.00002 2.50177 R6 2.05133 0.00001 0.00000 0.00004 0.00004 2.05137 R7 2.04161 0.00000 0.00000 0.00002 0.00002 2.04163 R8 2.04467 0.00000 0.00000 0.00001 0.00001 2.04469 R9 2.05444 0.00000 0.00000 0.00003 0.00003 2.05447 R10 2.06458 0.00001 0.00000 0.00021 0.00021 2.06479 R11 2.06465 -0.00002 0.00000 -0.00024 -0.00024 2.06441 A1 2.10490 -0.00004 0.00000 -0.00010 -0.00010 2.10480 A2 2.20380 0.00003 0.00000 0.00015 0.00015 2.20395 A3 1.97284 0.00001 0.00000 -0.00009 -0.00009 1.97275 A4 2.05277 -0.00005 0.00000 -0.00056 -0.00056 2.05221 A5 2.12867 -0.00000 0.00000 0.00002 0.00002 2.12869 A6 2.00662 -0.00000 0.00000 -0.00004 -0.00004 2.00657 A7 2.14674 0.00001 0.00000 0.00016 0.00015 2.14689 A8 2.08521 0.00000 0.00000 0.00007 0.00007 2.08528 A9 2.12367 -0.00000 0.00000 -0.00003 -0.00003 2.12364 A10 2.07403 -0.00000 0.00000 -0.00001 -0.00001 2.07401 A11 1.92493 0.00001 0.00000 0.00009 0.00009 1.92502 A12 1.90273 -0.00002 0.00000 -0.00108 -0.00108 1.90165 A13 1.92110 0.00000 0.00000 0.00092 0.00092 1.92202 A14 1.92252 -0.00001 0.00000 -0.00099 -0.00099 1.92153 A15 1.92617 0.00001 0.00000 0.00090 0.00090 1.92707 A16 1.86540 0.00001 0.00000 0.00014 0.00014 1.86554 D1 1.72230 0.00000 0.00000 -0.00030 -0.00030 1.72199 D2 -1.47723 0.00001 0.00000 -0.00098 -0.00098 -1.47821 D3 -0.07416 0.00000 0.00000 -0.01178 -0.01178 -0.08594 D4 2.03875 -0.00002 0.00000 -0.01363 -0.01363 2.02512 D5 -2.20360 -0.00002 0.00000 -0.01357 -0.01357 -2.21717 D6 3.12928 -0.00001 0.00000 -0.01104 -0.01104 3.11824 D7 -1.04099 -0.00002 0.00000 -0.01290 -0.01290 -1.05389 D8 0.99984 -0.00002 0.00000 -0.01284 -0.01284 0.98700 D9 2.83380 -0.00010 0.00000 -0.00760 -0.00760 2.82620 D10 -0.35803 0.00002 0.00000 -0.00473 -0.00473 -0.36276 D11 3.08417 0.00014 0.00000 0.00284 0.00284 3.08701 D12 -0.03149 0.00007 0.00000 0.00131 0.00131 -0.03018 D13 -0.00311 0.00000 0.00000 -0.00025 -0.00025 -0.00336 D14 -3.11878 -0.00007 0.00000 -0.00178 -0.00178 -3.12056 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.020897 0.001800 NO RMS Displacement 0.007960 0.001200 NO Predicted change in Energy=-1.263088D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000166 0.043070 0.009507 2 6 0 -0.006606 0.014110 1.200960 3 8 0 1.191935 -0.000547 1.918289 4 6 0 1.641355 1.193759 2.432187 5 6 0 2.544937 1.245282 3.398390 6 1 0 2.906896 2.205205 3.737154 7 1 0 2.950024 0.347323 3.845939 8 1 0 1.234636 2.079926 1.955029 9 6 0 -1.218567 -0.090994 2.080281 10 1 0 -2.124338 -0.051701 1.480285 11 1 0 -1.175207 -1.032273 2.633430 12 1 0 -1.216694 0.712450 2.820484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191823 0.000000 3 O 2.250879 1.396881 0.000000 4 C 3.144529 2.371343 1.375659 0.000000 5 C 4.405382 3.585367 2.360805 1.323881 0.000000 6 H 5.198192 4.440909 3.333872 2.080278 1.080383 7 H 4.849165 3.981031 2.632057 2.104225 1.082001 8 H 3.075481 2.525253 2.081235 1.085538 2.120568 9 C 2.406363 1.501033 2.417632 3.154930 4.205592 10 H 2.585397 2.137087 3.345465 4.078938 5.211854 11 H 3.069537 2.124268 2.679412 3.595656 4.428532 12 H 3.135220 2.138890 2.669048 2.924189 3.842884 6 7 8 9 10 6 H 0.000000 7 H 1.861564 0.000000 8 H 2.447063 3.085451 0.000000 9 C 5.003719 4.548276 3.278230 0.000000 10 H 5.958222 5.612904 4.006486 1.087181 0.000000 11 H 5.325696 4.515639 3.994166 1.092639 1.786650 12 H 4.480246 4.306555 2.937351 1.092440 1.789938 11 12 11 H 0.000000 12 H 1.755212 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.636485 -1.170177 0.116735 2 6 0 1.006371 -0.176558 -0.073320 3 8 0 -0.302076 -0.246120 -0.557472 4 6 0 -1.325567 -0.141994 0.355798 5 6 0 -2.563091 0.154625 -0.009185 6 1 0 -3.346094 0.176292 0.734902 7 1 0 -2.818358 0.355537 -1.041270 8 1 0 -1.049083 -0.365842 1.381391 9 6 0 1.501118 1.232116 0.081472 10 1 0 2.511862 1.234951 0.481912 11 1 0 1.482380 1.724094 -0.893960 12 1 0 0.831043 1.796209 0.734330 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2091177 2.2442875 1.9230011 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5915515529 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000465 0.000177 -0.000311 Ang= -0.07 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668241 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002642 0.000003082 0.000004170 2 6 -0.000016473 -0.000004464 -0.000013019 3 8 0.000030312 -0.000005629 -0.000012536 4 6 -0.000033702 0.000003747 0.000036118 5 6 -0.000006175 0.000001442 0.000003836 6 1 0.000011635 -0.000000775 -0.000009687 7 1 -0.000001152 -0.000000553 0.000000372 8 1 0.000012341 -0.000001364 -0.000010691 9 6 0.000004099 0.000003650 0.000002327 10 1 0.000000914 0.000000044 -0.000000634 11 1 0.000000273 0.000000369 0.000000794 12 1 0.000000568 0.000000452 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036118 RMS 0.000011366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024966 RMS 0.000006777 Search for a saddle point. Step number 10 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01237 0.00114 0.00508 0.02988 0.03094 Eigenvalues --- 0.03992 0.04606 0.07215 0.07585 0.15950 Eigenvalues --- 0.15993 0.15999 0.16000 0.16000 0.16169 Eigenvalues --- 0.22003 0.24692 0.24956 0.25015 0.32220 Eigenvalues --- 0.34500 0.34540 0.35143 0.35335 0.35754 Eigenvalues --- 0.35947 0.46021 0.49919 0.60977 1.09000 Eigenvectors required to have negative eigenvalues: D1 D2 D4 A3 D5 1 0.72031 0.68707 -0.04143 0.03336 -0.03303 A13 A1 D11 D9 D3 1 0.02863 -0.02744 -0.02646 0.02642 -0.02497 RFO step: Lambda0=1.369764215D-10 Lambda=-8.95478849D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00151658 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25222 -0.00000 0.00000 -0.00002 -0.00002 2.25220 R2 2.63972 0.00001 0.00000 0.00014 0.00014 2.63986 R3 2.83654 -0.00000 0.00000 -0.00003 -0.00003 2.83651 R4 2.59962 0.00001 0.00000 0.00003 0.00003 2.59965 R5 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R6 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 R7 2.04163 0.00000 0.00000 0.00001 0.00001 2.04163 R8 2.04469 -0.00000 0.00000 0.00000 0.00000 2.04469 R9 2.05447 -0.00000 0.00000 0.00000 0.00000 2.05447 R10 2.06479 0.00000 0.00000 0.00003 0.00003 2.06481 R11 2.06441 -0.00000 0.00000 -0.00003 -0.00003 2.06438 A1 2.10480 0.00001 0.00000 0.00004 0.00004 2.10484 A2 2.20395 0.00000 0.00000 0.00006 0.00006 2.20401 A3 1.97275 -0.00001 0.00000 -0.00010 -0.00010 1.97265 A4 2.05221 -0.00001 0.00000 -0.00016 -0.00016 2.05205 A5 2.12869 0.00000 0.00000 0.00000 0.00000 2.12870 A6 2.00657 -0.00000 0.00000 -0.00005 -0.00005 2.00653 A7 2.14689 -0.00000 0.00000 0.00001 0.00001 2.14690 A8 2.08528 0.00000 0.00000 0.00002 0.00002 2.08530 A9 2.12364 -0.00000 0.00000 -0.00002 -0.00002 2.12362 A10 2.07401 -0.00000 0.00000 -0.00001 -0.00001 2.07400 A11 1.92502 -0.00000 0.00000 -0.00001 -0.00001 1.92501 A12 1.90165 -0.00000 0.00000 -0.00008 -0.00008 1.90156 A13 1.92202 -0.00000 0.00000 0.00005 0.00005 1.92206 A14 1.92153 0.00000 0.00000 -0.00008 -0.00008 1.92145 A15 1.92707 0.00000 0.00000 0.00010 0.00010 1.92717 A16 1.86554 0.00000 0.00000 0.00002 0.00002 1.86556 D1 1.72199 0.00000 0.00000 -0.00008 -0.00008 1.72191 D2 -1.47821 0.00000 0.00000 -0.00005 -0.00005 -1.47826 D3 -0.08594 0.00000 0.00000 -0.00031 -0.00031 -0.08625 D4 2.02512 0.00000 0.00000 -0.00047 -0.00047 2.02465 D5 -2.21717 0.00000 0.00000 -0.00046 -0.00046 -2.21764 D6 3.11824 -0.00000 0.00000 -0.00034 -0.00034 3.11790 D7 -1.05389 -0.00000 0.00000 -0.00050 -0.00050 -1.05439 D8 0.98700 -0.00000 0.00000 -0.00050 -0.00050 0.98651 D9 2.82620 0.00000 0.00000 -0.00206 -0.00206 2.82414 D10 -0.36276 -0.00002 0.00000 -0.00285 -0.00285 -0.36562 D11 3.08701 -0.00002 0.00000 -0.00093 -0.00093 3.08608 D12 -0.03018 -0.00001 0.00000 -0.00052 -0.00052 -0.03071 D13 -0.00336 -0.00000 0.00000 -0.00008 -0.00008 -0.00344 D14 -3.12056 0.00001 0.00000 0.00033 0.00033 -3.12023 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004502 0.001800 NO RMS Displacement 0.001517 0.001200 NO Predicted change in Energy=-4.470545D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001019 0.043904 0.009278 2 6 0 -0.006775 0.014419 1.200711 3 8 0 1.192209 -0.000392 1.917435 4 6 0 1.641620 1.193884 2.431457 5 6 0 2.543982 1.245298 3.398804 6 1 0 2.906676 2.205120 3.737078 7 1 0 2.947641 0.347290 3.847544 8 1 0 1.236559 2.080055 1.952894 9 6 0 -1.218157 -0.091196 2.080735 10 1 0 -2.124312 -0.051424 1.481349 11 1 0 -1.174513 -1.032964 2.633056 12 1 0 -1.215706 0.711618 2.821596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191812 0.000000 3 O 2.250960 1.396953 0.000000 4 C 3.144467 2.371303 1.375675 0.000000 5 C 4.405595 3.585114 2.360823 1.323881 0.000000 6 H 5.198273 4.440780 3.333883 2.080291 1.080386 7 H 4.849632 3.980591 2.632061 2.104214 1.082001 8 H 3.074924 2.525572 2.081222 1.085540 2.120573 9 C 2.406370 1.501015 2.417598 3.154800 4.204428 10 H 2.585432 2.137068 3.345458 4.078694 5.210672 11 H 3.069356 2.124203 2.679495 3.595845 4.427647 12 H 3.135353 2.138894 2.668805 2.923885 3.840995 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447090 3.085447 0.000000 9 C 5.003078 4.546181 3.279682 0.000000 10 H 5.957445 5.610933 4.007620 1.087181 0.000000 11 H 5.325426 4.513562 3.995846 1.092653 1.786608 12 H 4.479140 4.303344 2.939536 1.092424 1.789989 11 12 11 H 0.000000 12 H 1.755224 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.637049 -1.169694 0.116440 2 6 0 1.006420 -0.176367 -0.073359 3 8 0 -0.301986 -0.246426 -0.557759 4 6 0 -1.325530 -0.143241 0.355583 5 6 0 -2.562753 0.155148 -0.008980 6 1 0 -3.346017 0.175161 0.734882 7 1 0 -2.817595 0.358787 -1.040636 8 1 0 -1.049514 -0.370109 1.380640 9 6 0 1.500272 1.232539 0.082015 10 1 0 2.510826 1.235853 0.482929 11 1 0 1.481827 1.724631 -0.893379 12 1 0 0.829516 1.796155 0.734560 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2075847 2.2446499 1.9231820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5931526421 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000291 0.000021 -0.000107 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668297 A.U. after 7 cycles NFock= 7 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004259 0.000003017 -0.000003162 2 6 0.000002530 -0.000001370 0.000016046 3 8 -0.000006100 0.000000235 -0.000011600 4 6 0.000011182 0.000002898 -0.000001798 5 6 -0.000002037 -0.000002089 0.000000169 6 1 -0.000001836 -0.000000181 0.000002533 7 1 -0.000000156 -0.000000783 0.000000540 8 1 -0.000001752 -0.000000504 -0.000001916 9 6 -0.000003748 -0.000019793 -0.000004398 10 1 -0.000001415 0.000005695 0.000001303 11 1 -0.000000099 0.000006813 0.000001746 12 1 -0.000000828 0.000006062 0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019793 RMS 0.000005740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008649 RMS 0.000003528 Search for a saddle point. Step number 11 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01248 0.00122 0.00265 0.02991 0.03094 Eigenvalues --- 0.04210 0.04620 0.07229 0.07586 0.15946 Eigenvalues --- 0.15994 0.15999 0.16000 0.16001 0.16174 Eigenvalues --- 0.22003 0.24681 0.24968 0.25020 0.32222 Eigenvalues --- 0.34506 0.34546 0.35143 0.35336 0.35754 Eigenvalues --- 0.35947 0.46023 0.49918 0.60977 1.08998 Eigenvectors required to have negative eigenvalues: D1 D2 D4 A3 D5 1 0.72182 0.68446 -0.04367 0.03614 -0.03485 D9 D3 A13 A1 A4 1 0.03271 -0.02991 0.02828 -0.02767 0.02522 RFO step: Lambda0=1.225917041D-10 Lambda=-2.58979140D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00104245 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25220 0.00000 0.00000 -0.00001 -0.00001 2.25219 R2 2.63986 -0.00001 0.00000 0.00004 0.00004 2.63989 R3 2.83651 0.00000 0.00000 0.00001 0.00001 2.83652 R4 2.59965 0.00000 0.00000 0.00002 0.00002 2.59967 R5 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R6 2.05137 0.00000 0.00000 0.00001 0.00001 2.05138 R7 2.04163 0.00000 0.00000 0.00000 0.00000 2.04164 R8 2.04469 0.00000 0.00000 0.00000 0.00000 2.04469 R9 2.05447 0.00000 0.00000 0.00000 0.00000 2.05448 R10 2.06481 -0.00000 0.00000 -0.00002 -0.00002 2.06479 R11 2.06438 0.00000 0.00000 0.00002 0.00002 2.06440 A1 2.10484 -0.00001 0.00000 -0.00006 -0.00006 2.10478 A2 2.20401 0.00000 0.00000 0.00004 0.00004 2.20405 A3 1.97265 0.00001 0.00000 0.00003 0.00003 1.97268 A4 2.05205 0.00000 0.00000 -0.00006 -0.00006 2.05199 A5 2.12870 -0.00000 0.00000 0.00000 0.00000 2.12870 A6 2.00653 -0.00000 0.00000 -0.00004 -0.00004 2.00649 A7 2.14690 0.00000 0.00000 0.00004 0.00004 2.14694 A8 2.08530 0.00000 0.00000 0.00001 0.00001 2.08532 A9 2.12362 -0.00000 0.00000 -0.00001 -0.00001 2.12361 A10 2.07400 -0.00000 0.00000 -0.00001 -0.00001 2.07400 A11 1.92501 0.00000 0.00000 0.00002 0.00002 1.92503 A12 1.90156 0.00000 0.00000 0.00010 0.00010 1.90167 A13 1.92206 -0.00000 0.00000 -0.00011 -0.00011 1.92195 A14 1.92145 0.00000 0.00000 0.00008 0.00008 1.92153 A15 1.92717 -0.00000 0.00000 -0.00008 -0.00008 1.92709 A16 1.86556 -0.00000 0.00000 -0.00001 -0.00001 1.86555 D1 1.72191 -0.00000 0.00000 0.00015 0.00015 1.72206 D2 -1.47826 -0.00000 0.00000 0.00026 0.00026 -1.47800 D3 -0.08625 -0.00000 0.00000 0.00091 0.00091 -0.08534 D4 2.02465 0.00000 0.00000 0.00108 0.00108 2.02573 D5 -2.21764 0.00000 0.00000 0.00107 0.00107 -2.21657 D6 3.11790 -0.00000 0.00000 0.00079 0.00079 3.11869 D7 -1.05439 0.00000 0.00000 0.00097 0.00097 -1.05342 D8 0.98651 0.00000 0.00000 0.00096 0.00096 0.98746 D9 2.82414 -0.00001 0.00000 -0.00173 -0.00173 2.82241 D10 -0.36562 -0.00000 0.00000 -0.00169 -0.00169 -0.36730 D11 3.08608 0.00001 0.00000 -0.00000 -0.00000 3.08608 D12 -0.03071 0.00000 0.00000 -0.00004 -0.00004 -0.03075 D13 -0.00344 0.00000 0.00000 -0.00005 -0.00005 -0.00349 D14 -3.12023 -0.00000 0.00000 -0.00009 -0.00009 -3.12032 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002709 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-1.288766D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001715 0.044603 0.008999 2 6 0 -0.006879 0.014671 1.200420 3 8 0 1.192521 -0.000246 1.916483 4 6 0 1.641901 1.193912 2.430835 5 6 0 2.543354 1.245068 3.399041 6 1 0 2.906101 2.204776 3.737588 7 1 0 2.946208 0.346941 3.848270 8 1 0 1.237579 2.080177 1.951806 9 6 0 -1.217796 -0.091288 2.081053 10 1 0 -2.124265 -0.052224 1.482092 11 1 0 -1.173388 -1.032718 2.633868 12 1 0 -1.215416 0.711938 2.821481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191808 0.000000 3 O 2.250935 1.396971 0.000000 4 C 3.144467 2.371287 1.375687 0.000000 5 C 4.405778 3.584898 2.360833 1.323880 0.000000 6 H 5.198472 4.440634 3.333902 2.080301 1.080389 7 H 4.849914 3.980230 2.632063 2.104210 1.082003 8 H 3.074721 2.525781 2.081211 1.085546 2.120600 9 C 2.406393 1.501021 2.417644 3.154672 4.203474 10 H 2.585459 2.137087 3.345515 4.078844 5.210021 11 H 3.069752 2.124274 2.679210 3.595129 4.425829 12 H 3.135038 2.138827 2.669155 2.923895 3.840072 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447142 3.085465 0.000000 9 C 5.002254 4.544671 3.280371 0.000000 10 H 5.957003 5.609619 4.008710 1.087182 0.000000 11 H 5.323701 4.511020 3.996008 1.092642 1.786651 12 H 4.478249 4.301933 2.940340 1.092434 1.789948 11 12 11 H 0.000000 12 H 1.755218 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.637557 -1.169245 0.116364 2 6 0 1.006460 -0.176213 -0.073407 3 8 0 -0.301904 -0.246962 -0.557874 4 6 0 -1.325501 -0.144164 0.355468 5 6 0 -2.562477 0.155483 -0.008895 6 1 0 -3.345831 0.175149 0.734886 7 1 0 -2.817042 0.360543 -1.040339 8 1 0 -1.049713 -0.372388 1.380292 9 6 0 1.499538 1.232944 0.082194 10 1 0 2.510374 1.236750 0.482396 11 1 0 1.479965 1.725565 -0.892900 12 1 0 0.828904 1.795734 0.735591 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2062480 2.2449589 1.9233310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5947621391 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000126 -0.000000 -0.000098 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668310 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006056 -0.000000324 -0.000010317 2 6 0.000016200 -0.000000451 0.000012864 3 8 -0.000013033 0.000002031 -0.000004635 4 6 -0.000001192 0.000001227 0.000007421 5 6 -0.000000450 -0.000000644 -0.000000377 6 1 0.000002044 -0.000000479 -0.000001413 7 1 -0.000000463 -0.000000397 -0.000000074 8 1 0.000001156 -0.000001282 -0.000001319 9 6 0.000000891 -0.000012049 -0.000003707 10 1 0.000001305 0.000004528 -0.000000100 11 1 -0.000000181 0.000003761 -0.000000004 12 1 -0.000000221 0.000004079 0.000001662 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016200 RMS 0.000005407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011299 RMS 0.000003418 Search for a saddle point. Step number 12 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01248 0.00127 0.00287 0.02992 0.03094 Eigenvalues --- 0.04301 0.04602 0.07217 0.07584 0.15942 Eigenvalues --- 0.15994 0.15999 0.16000 0.16002 0.16178 Eigenvalues --- 0.22003 0.24660 0.24983 0.25019 0.32222 Eigenvalues --- 0.34510 0.34552 0.35143 0.35336 0.35754 Eigenvalues --- 0.35947 0.46004 0.49916 0.60977 1.08988 Eigenvectors required to have negative eigenvalues: D1 D2 D4 A3 D5 1 0.72191 0.68452 -0.04323 0.03567 -0.03437 D9 D3 A13 A1 A4 1 0.03177 -0.02907 0.02829 -0.02720 0.02499 RFO step: Lambda0=6.996495397D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012986 RMS(Int)= 0.00000001 Iteration 2 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 2.25219 0.00001 0.00000 0.00001 0.00001 2.25220 R2 2.63989 -0.00001 0.00000 -0.00003 -0.00003 2.63986 R3 2.83652 -0.00000 0.00000 -0.00001 -0.00001 2.83651 R4 2.59967 0.00000 0.00000 0.00000 0.00000 2.59967 R5 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R6 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R7 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R8 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05447 R10 2.06479 -0.00000 0.00000 -0.00001 -0.00001 2.06479 R11 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 A1 2.10478 0.00001 0.00000 0.00003 0.00003 2.10481 A2 2.20405 -0.00001 0.00000 -0.00002 -0.00002 2.20402 A3 1.97268 -0.00000 0.00000 -0.00001 -0.00001 1.97267 A4 2.05199 0.00001 0.00000 0.00003 0.00003 2.05202 A5 2.12870 0.00000 0.00000 -0.00000 -0.00000 2.12870 A6 2.00649 -0.00000 0.00000 -0.00000 -0.00000 2.00648 A7 2.14694 0.00000 0.00000 0.00000 0.00000 2.14694 A8 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A9 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A10 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 A11 1.92503 -0.00000 0.00000 -0.00001 -0.00001 1.92502 A12 1.90167 0.00000 0.00000 0.00002 0.00002 1.90168 A13 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 A14 1.92153 0.00000 0.00000 0.00002 0.00002 1.92155 A15 1.92709 -0.00000 0.00000 -0.00002 -0.00002 1.92707 A16 1.86555 -0.00000 0.00000 -0.00000 -0.00000 1.86555 D1 1.72206 0.00000 0.00000 -0.00002 -0.00002 1.72204 D2 -1.47800 -0.00000 0.00000 -0.00002 -0.00002 -1.47802 D3 -0.08534 -0.00000 0.00000 -0.00009 -0.00009 -0.08543 D4 2.02573 0.00000 0.00000 -0.00006 -0.00006 2.02568 D5 -2.21657 0.00000 0.00000 -0.00005 -0.00005 -2.21662 D6 3.11869 -0.00000 0.00000 -0.00010 -0.00010 3.11859 D7 -1.05342 0.00000 0.00000 -0.00007 -0.00007 -1.05348 D8 0.98746 0.00000 0.00000 -0.00006 -0.00006 0.98740 D9 2.82241 0.00000 0.00000 0.00024 0.00024 2.82265 D10 -0.36730 -0.00000 0.00000 0.00018 0.00018 -0.36712 D11 3.08608 -0.00000 0.00000 -0.00006 -0.00006 3.08602 D12 -0.03075 -0.00000 0.00000 -0.00003 -0.00003 -0.03078 D13 -0.00349 -0.00000 0.00000 0.00000 0.00000 -0.00348 D14 -3.12032 0.00000 0.00000 0.00004 0.00004 -3.12028 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.210916D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.397 -DE/DX = 0.0 ! ! R3 R(2,9) 1.501 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5949 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2825 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.0263 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.5704 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9655 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9632 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0105 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4798 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6741 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8313 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2961 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.9574 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.1198 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0955 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4143 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8881 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 98.6669 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) -84.6832 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) -4.8897 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 116.066 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -127.0001 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) 178.6878 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -60.3564 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 56.5775 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 161.7122 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.0448 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.8195 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.7619 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1997 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.7811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001715 0.044603 0.008999 2 6 0 -0.006879 0.014671 1.200420 3 8 0 1.192521 -0.000246 1.916483 4 6 0 1.641901 1.193912 2.430835 5 6 0 2.543354 1.245068 3.399041 6 1 0 2.906101 2.204776 3.737588 7 1 0 2.946208 0.346941 3.848270 8 1 0 1.237579 2.080177 1.951806 9 6 0 -1.217796 -0.091288 2.081053 10 1 0 -2.124265 -0.052224 1.482092 11 1 0 -1.173388 -1.032718 2.633868 12 1 0 -1.215416 0.711938 2.821481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191808 0.000000 3 O 2.250935 1.396971 0.000000 4 C 3.144467 2.371287 1.375687 0.000000 5 C 4.405778 3.584898 2.360833 1.323880 0.000000 6 H 5.198472 4.440634 3.333902 2.080301 1.080389 7 H 4.849914 3.980230 2.632063 2.104210 1.082003 8 H 3.074721 2.525781 2.081211 1.085546 2.120600 9 C 2.406393 1.501021 2.417644 3.154672 4.203474 10 H 2.585459 2.137087 3.345515 4.078844 5.210021 11 H 3.069752 2.124274 2.679210 3.595129 4.425829 12 H 3.135038 2.138827 2.669155 2.923895 3.840072 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447142 3.085465 0.000000 9 C 5.002254 4.544671 3.280371 0.000000 10 H 5.957003 5.609619 4.008710 1.087182 0.000000 11 H 5.323701 4.511020 3.996008 1.092642 1.786651 12 H 4.478249 4.301933 2.940340 1.092434 1.789948 11 12 11 H 0.000000 12 H 1.755218 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.637557 -1.169245 0.116364 2 6 0 1.006460 -0.176213 -0.073407 3 8 0 -0.301904 -0.246962 -0.557874 4 6 0 -1.325501 -0.144164 0.355468 5 6 0 -2.562477 0.155483 -0.008895 6 1 0 -3.345831 0.175149 0.734886 7 1 0 -2.817042 0.360543 -1.040339 8 1 0 -1.049713 -0.372388 1.380292 9 6 0 1.499538 1.232944 0.082194 10 1 0 2.510374 1.236750 0.482396 11 1 0 1.479965 1.725565 -0.892900 12 1 0 0.828904 1.795734 0.735591 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2062480 2.2449589 1.9233310 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17534 -19.14238 -10.32663 -10.24671 -10.19849 Alpha occ. eigenvalues -- -10.16994 -1.12334 -1.05357 -0.79390 -0.76242 Alpha occ. eigenvalues -- -0.64114 -0.58035 -0.52288 -0.49513 -0.48761 Alpha occ. eigenvalues -- -0.45589 -0.44220 -0.41967 -0.39845 -0.38885 Alpha occ. eigenvalues -- -0.36712 -0.30165 -0.25689 Alpha virt. eigenvalues -- -0.03772 -0.00509 -0.00137 0.02201 0.02646 Alpha virt. eigenvalues -- 0.04054 0.04901 0.05733 0.06520 0.07486 Alpha virt. eigenvalues -- 0.08214 0.08412 0.09544 0.10754 0.11822 Alpha virt. eigenvalues -- 0.12687 0.14433 0.15354 0.16541 0.18236 Alpha virt. eigenvalues -- 0.18800 0.19742 0.20640 0.21640 0.22946 Alpha virt. eigenvalues -- 0.23853 0.25427 0.27799 0.27992 0.28839 Alpha virt. eigenvalues -- 0.29876 0.30514 0.31879 0.34179 0.35902 Alpha virt. eigenvalues -- 0.38139 0.40188 0.43953 0.44716 0.46850 Alpha virt. eigenvalues -- 0.47593 0.48608 0.52187 0.53388 0.55282 Alpha virt. eigenvalues -- 0.56395 0.59248 0.61168 0.61826 0.63438 Alpha virt. eigenvalues -- 0.64717 0.65925 0.65956 0.67331 0.69104 Alpha virt. eigenvalues -- 0.69437 0.73418 0.76597 0.76932 0.78573 Alpha virt. eigenvalues -- 0.84009 0.86022 0.86183 0.91587 0.93258 Alpha virt. eigenvalues -- 0.98538 1.00685 1.02863 1.05846 1.08430 Alpha virt. eigenvalues -- 1.09628 1.11223 1.12556 1.14947 1.16474 Alpha virt. eigenvalues -- 1.18088 1.21695 1.25020 1.26397 1.31540 Alpha virt. eigenvalues -- 1.33986 1.36651 1.38709 1.41860 1.43796 Alpha virt. eigenvalues -- 1.48380 1.61178 1.63096 1.65703 1.69126 Alpha virt. eigenvalues -- 1.70509 1.72042 1.75710 1.82663 1.85499 Alpha virt. eigenvalues -- 1.86140 1.93052 1.97344 2.02534 2.05183 Alpha virt. eigenvalues -- 2.10215 2.11569 2.18031 2.21580 2.22855 Alpha virt. eigenvalues -- 2.29512 2.31930 2.33445 2.34921 2.38999 Alpha virt. eigenvalues -- 2.44623 2.51678 2.54527 2.55598 2.61342 Alpha virt. eigenvalues -- 2.64882 2.68166 2.74886 2.75223 2.78678 Alpha virt. eigenvalues -- 2.81664 2.84045 2.89382 3.01557 3.09051 Alpha virt. eigenvalues -- 3.10287 3.12879 3.18368 3.22588 3.25417 Alpha virt. eigenvalues -- 3.27676 3.29730 3.31436 3.36275 3.37565 Alpha virt. eigenvalues -- 3.38705 3.42903 3.44954 3.49138 3.55188 Alpha virt. eigenvalues -- 3.56549 3.61320 3.66265 3.71087 3.71687 Alpha virt. eigenvalues -- 3.83576 3.93961 3.96507 4.16742 4.18644 Alpha virt. eigenvalues -- 4.23861 4.35795 4.81105 5.05634 5.09218 Alpha virt. eigenvalues -- 5.21464 5.37953 5.79337 6.04226 6.79360 Alpha virt. eigenvalues -- 6.82518 6.88983 6.99956 7.04454 7.10437 Alpha virt. eigenvalues -- 7.19480 7.29986 7.31497 7.47058 23.80480 Alpha virt. eigenvalues -- 23.99451 24.02857 24.12685 49.95684 49.98838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.016965 0.459221 -0.035630 0.001342 -0.002203 0.000023 2 C 0.459221 4.736647 0.286686 -0.019391 -0.018426 0.000968 3 O -0.035630 0.286686 8.182465 0.230101 -0.155494 0.008576 4 C 0.001342 -0.019391 0.230101 4.955540 0.384663 -0.026798 5 C -0.002203 -0.018426 -0.155494 0.384663 5.283137 0.390296 6 H 0.000023 0.000968 0.008576 -0.026798 0.390296 0.571730 7 H 0.000099 0.002027 -0.003685 -0.024818 0.398177 -0.035131 8 H 0.004525 0.012539 -0.064502 0.438301 -0.073909 -0.007254 9 C -0.057112 0.222710 -0.109068 -0.043888 0.032738 0.000317 10 H -0.002593 -0.055406 0.009074 -0.007030 0.001863 -0.000002 11 H 0.000513 -0.022441 -0.004472 0.000189 -0.004938 -0.000005 12 H 0.004541 -0.044709 -0.006276 0.018735 -0.002135 -0.000021 7 8 9 10 11 12 1 O 0.000099 0.004525 -0.057112 -0.002593 0.000513 0.004541 2 C 0.002027 0.012539 0.222710 -0.055406 -0.022441 -0.044709 3 O -0.003685 -0.064502 -0.109068 0.009074 -0.004472 -0.006276 4 C -0.024818 0.438301 -0.043888 -0.007030 0.000189 0.018735 5 C 0.398177 -0.073909 0.032738 0.001863 -0.004938 -0.002135 6 H -0.035131 -0.007254 0.000317 -0.000002 -0.000005 -0.000021 7 H 0.555556 0.006706 0.000089 -0.000001 0.000016 0.000028 8 H 0.006706 0.578477 0.002124 0.000023 -0.000007 -0.000359 9 C 0.000089 0.002124 5.041799 0.438143 0.398843 0.396488 10 H -0.000001 0.000023 0.438143 0.519079 -0.024959 -0.026156 11 H 0.000016 -0.000007 0.398843 -0.024959 0.522479 -0.022828 12 H 0.000028 -0.000359 0.396488 -0.026156 -0.022828 0.538051 Mulliken charges: 1 1 O -0.389692 2 C 0.439574 3 O -0.337775 4 C 0.093054 5 C -0.233768 6 H 0.097300 7 H 0.100937 8 H 0.103335 9 C -0.323184 10 H 0.147966 11 H 0.157611 12 H 0.144642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.389692 2 C 0.439574 3 O -0.337775 4 C 0.196389 5 C -0.035531 9 C 0.127036 Electronic spatial extent (au): = 647.5588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5785 Y= 2.7754 Z= 0.8082 Tot= 2.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5171 YY= -39.0805 ZZ= -34.2969 XY= 4.3454 XZ= -1.2292 YZ= -0.6247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7811 YY= -2.7823 ZZ= 2.0013 XY= 4.3454 XZ= -1.2292 YZ= -0.6247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2965 YYY= 1.0278 ZZZ= -0.8449 XYY= 3.5255 XXY= 8.5312 XXZ= -1.2611 XZZ= 0.6477 YZZ= -0.6495 YYZ= -1.2322 XYZ= 1.6087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.5358 YYYY= -177.6299 ZZZZ= -69.3834 XXXY= 4.1077 XXXZ= -1.3895 YYYX= 2.9812 YYYZ= -0.7251 ZZZX= -0.3285 ZZZY= -2.6982 XXYY= -146.9236 XXZZ= -106.8073 YYZZ= -39.2508 XXYZ= -0.6848 YYXZ= -0.1379 ZZXY= -0.9561 N-N= 2.255947621391D+02 E-N=-1.168280086572D+03 KE= 3.053937436479D+02 B after Tr= 0.013070 -0.041319 -0.004992 Rot= 0.999990 0.004071 0.001512 0.000794 Ang= 0.51 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,3,A6,2,D5,0 C,2,B8,1,A7,3,D6,0 H,9,B9,2,A8,1,D7,0 H,9,B10,2,A9,1,D8,0 H,9,B11,2,A10,1,D9,0 Variables: B1=1.19180848 B2=1.39697142 B3=1.3756867 B4=1.32387994 B5=1.08038853 B6=1.08200304 B7=1.08554574 B8=1.5010209 B9=1.08718215 B10=1.09264198 B11=1.09243358 A1=120.59488102 A2=117.57039792 A3=121.96545185 A4=119.47978727 A5=121.67408279 A6=114.96323424 A7=126.28249126 A8=110.29613357 A9=108.95742746 A10=110.11980519 D1=98.66685923 D2=161.7121739 D3=176.81946631 D4=-1.76186474 D5=-21.0448468 D6=-176.17460801 D7=-4.88974424 D8=116.0660069 D9=-127.0000699 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C4H 6O2 syn vinyl acetate O-C-O-C scan\\0,1\O,-0.0017150836,0.0446033657,0 .0089986085\C,-0.006878622,0.014671394,1.2004199767\O,1.1925212516,-0. 0002462459,1.9164832188\C,1.6419007235,1.1939121846,2.4308348819\C,2.5 433540251,1.2450676777,3.3990410402\H,2.9061005089,2.2047761665,3.7375 878923\H,2.9462077101,0.3469405196,3.8482704909\H,1.2375793126,2.08017 67564,1.9518058085\C,-1.2177964169,-0.0912876657,2.0810529946\H,-2.124 2649354,-0.0522236382,1.4820923504\H,-1.1733879273,-1.0327175495,2.633 8677621\H,-1.2154157659,0.7119381337,2.821481099\\Version=ES64L-G16Rev C.01\State=1-A\HF=-306.5566683\RMSD=6.674e-09\RMSF=5.407e-06\Dipole=-0 .529076,0.3069261,0.9854561\Quadrupole=2.0216662,2.1354916,-4.1571578, 1.1992201,-0.0051291,-0.7073264\PG=C01 [X(C4H6O2)]\\@ The archive entry for this job was punched. WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 24 minutes 8.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 14.1 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:31:14 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" ------------------------------------- C4H6O2 syn vinyl acetate O-C-O-C scan ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,-0.0017150836,0.0446033657,0.0089986085 C,0,-0.006878622,0.014671394,1.2004199767 O,0,1.1925212516,-0.0002462459,1.9164832188 C,0,1.6419007235,1.1939121846,2.4308348819 C,0,2.5433540251,1.2450676777,3.3990410402 H,0,2.9061005089,2.2047761665,3.7375878923 H,0,2.9462077101,0.3469405196,3.8482704909 H,0,1.2375793126,2.0801767564,1.9518058085 C,0,-1.2177964169,-0.0912876657,2.0810529946 H,0,-2.1242649354,-0.0522236382,1.4820923504 H,0,-1.1733879273,-1.0327175495,2.6338677621 H,0,-1.2154157659,0.7119381337,2.821481099 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.397 calculate D2E/DX2 analytically ! ! R3 R(2,9) 1.501 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.3757 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3239 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.0855 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.082 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0872 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.0926 calculate D2E/DX2 analytically ! ! R11 R(9,12) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 120.5949 calculate D2E/DX2 analytically ! ! A2 A(1,2,9) 126.2825 calculate D2E/DX2 analytically ! ! A3 A(3,2,9) 113.0263 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 117.5704 calculate D2E/DX2 analytically ! ! A5 A(3,4,5) 121.9655 calculate D2E/DX2 analytically ! ! A6 A(3,4,8) 114.9632 calculate D2E/DX2 analytically ! ! A7 A(5,4,8) 123.0105 calculate D2E/DX2 analytically ! ! A8 A(4,5,6) 119.4798 calculate D2E/DX2 analytically ! ! A9 A(4,5,7) 121.6741 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 118.8313 calculate D2E/DX2 analytically ! ! A11 A(2,9,10) 110.2961 calculate D2E/DX2 analytically ! ! A12 A(2,9,11) 108.9574 calculate D2E/DX2 analytically ! ! A13 A(2,9,12) 110.1198 calculate D2E/DX2 analytically ! ! A14 A(10,9,11) 110.0955 calculate D2E/DX2 analytically ! ! A15 A(10,9,12) 110.4143 calculate D2E/DX2 analytically ! ! A16 A(11,9,12) 106.8881 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 98.6669 calculate D2E/DX2 analytically ! ! D2 D(9,2,3,4) -84.6832 calculate D2E/DX2 analytically ! ! D3 D(1,2,9,10) -4.8897 calculate D2E/DX2 analytically ! ! D4 D(1,2,9,11) 116.066 calculate D2E/DX2 analytically ! ! D5 D(1,2,9,12) -127.0001 calculate D2E/DX2 analytically ! ! D6 D(3,2,9,10) 178.6878 calculate D2E/DX2 analytically ! ! D7 D(3,2,9,11) -60.3564 calculate D2E/DX2 analytically ! ! D8 D(3,2,9,12) 56.5775 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 161.7122 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) -21.0448 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 176.8195 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) -1.7619 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,6) -0.1997 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,7) -178.7811 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001715 0.044603 0.008999 2 6 0 -0.006879 0.014671 1.200420 3 8 0 1.192521 -0.000246 1.916483 4 6 0 1.641901 1.193912 2.430835 5 6 0 2.543354 1.245068 3.399041 6 1 0 2.906101 2.204776 3.737588 7 1 0 2.946208 0.346941 3.848270 8 1 0 1.237579 2.080177 1.951806 9 6 0 -1.217796 -0.091288 2.081053 10 1 0 -2.124265 -0.052224 1.482092 11 1 0 -1.173388 -1.032718 2.633868 12 1 0 -1.215416 0.711938 2.821481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.191808 0.000000 3 O 2.250935 1.396971 0.000000 4 C 3.144467 2.371287 1.375687 0.000000 5 C 4.405778 3.584898 2.360833 1.323880 0.000000 6 H 5.198472 4.440634 3.333902 2.080301 1.080389 7 H 4.849914 3.980230 2.632063 2.104210 1.082003 8 H 3.074721 2.525781 2.081211 1.085546 2.120600 9 C 2.406393 1.501021 2.417644 3.154672 4.203474 10 H 2.585459 2.137087 3.345515 4.078844 5.210021 11 H 3.069752 2.124274 2.679210 3.595129 4.425829 12 H 3.135038 2.138827 2.669155 2.923895 3.840072 6 7 8 9 10 6 H 0.000000 7 H 1.861562 0.000000 8 H 2.447142 3.085465 0.000000 9 C 5.002254 4.544671 3.280371 0.000000 10 H 5.957003 5.609619 4.008710 1.087182 0.000000 11 H 5.323701 4.511020 3.996008 1.092642 1.786651 12 H 4.478249 4.301933 2.940340 1.092434 1.789948 11 12 11 H 0.000000 12 H 1.755218 0.000000 Stoichiometry C4H6O2 Framework group C1[X(C4H6O2)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.637557 -1.169245 0.116364 2 6 0 1.006460 -0.176213 -0.073407 3 8 0 -0.301904 -0.246962 -0.557874 4 6 0 -1.325501 -0.144164 0.355468 5 6 0 -2.562477 0.155483 -0.008895 6 1 0 -3.345831 0.175149 0.734886 7 1 0 -2.817042 0.360543 -1.040339 8 1 0 -1.049713 -0.372388 1.380292 9 6 0 1.499538 1.232944 0.082194 10 1 0 2.510374 1.236750 0.482396 11 1 0 1.479965 1.725565 -0.892900 12 1 0 0.828904 1.795734 0.735591 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2062480 2.2449589 1.9233310 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 210 symmetry adapted cartesian basis functions of A symmetry. There are 198 symmetry adapted basis functions of A symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5947621391 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 3.40D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262112/Gau-1136552.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=210693635. Requested convergence on RMS density matrix=1.00D-08 within 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) = -306.556668310 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 198 NOA= 23 NOB= 23 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.59999657D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=210649887. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.03D-14 2.56D-09 XBig12= 6.35D+01 4.62D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.03D-14 2.56D-09 XBig12= 9.04D+00 6.28D-01. 36 vectors produced by pass 2 Test12= 1.03D-14 2.56D-09 XBig12= 2.15D-01 6.28D-02. 36 vectors produced by pass 3 Test12= 1.03D-14 2.56D-09 XBig12= 8.22D-04 4.15D-03. 36 vectors produced by pass 4 Test12= 1.03D-14 2.56D-09 XBig12= 1.86D-06 1.74D-04. 27 vectors produced by pass 5 Test12= 1.03D-14 2.56D-09 XBig12= 2.52D-09 7.11D-06. 7 vectors produced by pass 6 Test12= 1.03D-14 2.56D-09 XBig12= 3.31D-12 3.62D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 2.56D-09 XBig12= 4.39D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 217 with 39 vectors. Isotropic polarizability for W= 0.000000 57.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17534 -19.14238 -10.32663 -10.24671 -10.19849 Alpha occ. eigenvalues -- -10.16994 -1.12334 -1.05357 -0.79390 -0.76242 Alpha occ. eigenvalues -- -0.64114 -0.58035 -0.52288 -0.49513 -0.48761 Alpha occ. eigenvalues -- -0.45589 -0.44220 -0.41967 -0.39845 -0.38885 Alpha occ. eigenvalues -- -0.36712 -0.30165 -0.25689 Alpha virt. eigenvalues -- -0.03772 -0.00509 -0.00137 0.02201 0.02646 Alpha virt. eigenvalues -- 0.04054 0.04901 0.05733 0.06520 0.07486 Alpha virt. eigenvalues -- 0.08214 0.08412 0.09544 0.10754 0.11822 Alpha virt. eigenvalues -- 0.12687 0.14433 0.15354 0.16541 0.18236 Alpha virt. eigenvalues -- 0.18800 0.19742 0.20640 0.21640 0.22946 Alpha virt. eigenvalues -- 0.23853 0.25427 0.27799 0.27992 0.28839 Alpha virt. eigenvalues -- 0.29876 0.30514 0.31879 0.34179 0.35902 Alpha virt. eigenvalues -- 0.38139 0.40188 0.43953 0.44716 0.46850 Alpha virt. eigenvalues -- 0.47593 0.48608 0.52187 0.53388 0.55282 Alpha virt. eigenvalues -- 0.56395 0.59248 0.61168 0.61826 0.63438 Alpha virt. eigenvalues -- 0.64717 0.65925 0.65956 0.67331 0.69104 Alpha virt. eigenvalues -- 0.69437 0.73418 0.76597 0.76932 0.78573 Alpha virt. eigenvalues -- 0.84009 0.86022 0.86183 0.91587 0.93258 Alpha virt. eigenvalues -- 0.98538 1.00685 1.02863 1.05846 1.08430 Alpha virt. eigenvalues -- 1.09628 1.11223 1.12556 1.14947 1.16474 Alpha virt. eigenvalues -- 1.18088 1.21695 1.25020 1.26397 1.31540 Alpha virt. eigenvalues -- 1.33986 1.36651 1.38709 1.41860 1.43796 Alpha virt. eigenvalues -- 1.48380 1.61178 1.63096 1.65703 1.69126 Alpha virt. eigenvalues -- 1.70509 1.72042 1.75710 1.82663 1.85499 Alpha virt. eigenvalues -- 1.86140 1.93052 1.97344 2.02534 2.05183 Alpha virt. eigenvalues -- 2.10215 2.11569 2.18031 2.21580 2.22855 Alpha virt. eigenvalues -- 2.29512 2.31930 2.33445 2.34921 2.38999 Alpha virt. eigenvalues -- 2.44623 2.51678 2.54527 2.55598 2.61342 Alpha virt. eigenvalues -- 2.64882 2.68166 2.74886 2.75223 2.78678 Alpha virt. eigenvalues -- 2.81664 2.84045 2.89382 3.01557 3.09051 Alpha virt. eigenvalues -- 3.10287 3.12879 3.18368 3.22588 3.25417 Alpha virt. eigenvalues -- 3.27676 3.29730 3.31436 3.36275 3.37565 Alpha virt. eigenvalues -- 3.38705 3.42903 3.44954 3.49138 3.55188 Alpha virt. eigenvalues -- 3.56549 3.61320 3.66265 3.71087 3.71687 Alpha virt. eigenvalues -- 3.83576 3.93961 3.96507 4.16742 4.18644 Alpha virt. eigenvalues -- 4.23861 4.35795 4.81105 5.05634 5.09218 Alpha virt. eigenvalues -- 5.21464 5.37953 5.79337 6.04226 6.79360 Alpha virt. eigenvalues -- 6.82518 6.88983 6.99956 7.04454 7.10437 Alpha virt. eigenvalues -- 7.19480 7.29986 7.31497 7.47058 23.80480 Alpha virt. eigenvalues -- 23.99451 24.02857 24.12685 49.95684 49.98838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.016966 0.459221 -0.035630 0.001342 -0.002203 0.000023 2 C 0.459221 4.736646 0.286686 -0.019391 -0.018426 0.000968 3 O -0.035630 0.286686 8.182465 0.230101 -0.155494 0.008576 4 C 0.001342 -0.019391 0.230101 4.955541 0.384663 -0.026798 5 C -0.002203 -0.018426 -0.155494 0.384663 5.283136 0.390296 6 H 0.000023 0.000968 0.008576 -0.026798 0.390296 0.571730 7 H 0.000099 0.002027 -0.003685 -0.024818 0.398177 -0.035131 8 H 0.004525 0.012539 -0.064502 0.438301 -0.073909 -0.007254 9 C -0.057112 0.222710 -0.109068 -0.043888 0.032738 0.000317 10 H -0.002593 -0.055406 0.009074 -0.007030 0.001863 -0.000002 11 H 0.000513 -0.022441 -0.004472 0.000189 -0.004938 -0.000005 12 H 0.004541 -0.044709 -0.006276 0.018735 -0.002135 -0.000021 7 8 9 10 11 12 1 O 0.000099 0.004525 -0.057112 -0.002593 0.000513 0.004541 2 C 0.002027 0.012539 0.222710 -0.055406 -0.022441 -0.044709 3 O -0.003685 -0.064502 -0.109068 0.009074 -0.004472 -0.006276 4 C -0.024818 0.438301 -0.043888 -0.007030 0.000189 0.018735 5 C 0.398177 -0.073909 0.032738 0.001863 -0.004938 -0.002135 6 H -0.035131 -0.007254 0.000317 -0.000002 -0.000005 -0.000021 7 H 0.555556 0.006706 0.000089 -0.000001 0.000016 0.000028 8 H 0.006706 0.578477 0.002124 0.000023 -0.000007 -0.000359 9 C 0.000089 0.002124 5.041799 0.438143 0.398843 0.396488 10 H -0.000001 0.000023 0.438143 0.519079 -0.024959 -0.026156 11 H 0.000016 -0.000007 0.398843 -0.024959 0.522479 -0.022828 12 H 0.000028 -0.000359 0.396488 -0.026156 -0.022828 0.538051 Mulliken charges: 1 1 O -0.389693 2 C 0.439575 3 O -0.337776 4 C 0.093053 5 C -0.233767 6 H 0.097300 7 H 0.100937 8 H 0.103335 9 C -0.323184 10 H 0.147966 11 H 0.157611 12 H 0.144642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.389693 2 C 0.439575 3 O -0.337776 4 C 0.196388 5 C -0.035530 9 C 0.127036 APT charges: 1 1 O -0.729840 2 C 1.317731 3 O -1.054610 4 C 0.596239 5 C -0.280216 6 H 0.056292 7 H 0.066491 8 H 0.038133 9 C -0.110076 10 H 0.023624 11 H 0.038884 12 H 0.037349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.729840 2 C 1.317731 3 O -1.054610 4 C 0.634372 5 C -0.157434 9 C -0.010218 Electronic spatial extent (au): = 647.5588 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5785 Y= 2.7755 Z= 0.8082 Tot= 2.9480 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5171 YY= -39.0805 ZZ= -34.2969 XY= 4.3454 XZ= -1.2292 YZ= -0.6247 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7811 YY= -2.7823 ZZ= 2.0013 XY= 4.3454 XZ= -1.2292 YZ= -0.6247 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.2966 YYY= 1.0278 ZZZ= -0.8449 XYY= 3.5254 XXY= 8.5312 XXZ= -1.2611 XZZ= 0.6477 YZZ= -0.6495 YYZ= -1.2322 XYZ= 1.6087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.5355 YYYY= -177.6299 ZZZZ= -69.3834 XXXY= 4.1077 XXXZ= -1.3895 YYYX= 2.9812 YYYZ= -0.7251 ZZZX= -0.3285 ZZZY= -2.6982 XXYY= -146.9236 XXZZ= -106.8073 YYZZ= -39.2508 XXYZ= -0.6848 YYXZ= -0.1379 ZZXY= -0.9561 N-N= 2.255947621391D+02 E-N=-1.168280091743D+03 KE= 3.053937460201D+02 Exact polarizability: 76.991 -3.981 51.430 2.930 -1.452 44.119 Approx polarizability: 100.305 -12.177 73.078 5.964 -3.268 64.621 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -131.3926 -4.3971 -1.6412 0.0007 0.0008 0.0010 Low frequencies --- 2.3424 61.1572 133.1963 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 45.7644465 10.9916182 3.4937259 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -131.3923 61.1560 133.1962 Red. masses -- 3.4364 2.4914 1.0287 Frc consts -- 0.0350 0.0055 0.0108 IR Inten -- 5.7970 3.0541 0.0698 Atom AN X Y Z X Y Z X Y Z 1 8 -0.15 -0.01 0.15 0.07 0.04 0.03 -0.00 0.00 -0.02 2 6 0.00 0.05 -0.01 -0.01 -0.01 -0.00 -0.01 0.00 0.00 3 8 0.01 0.22 -0.07 0.00 -0.12 -0.02 -0.00 0.01 -0.01 4 6 -0.01 -0.21 -0.04 -0.01 -0.16 -0.02 0.01 -0.00 0.00 5 6 -0.00 -0.07 0.06 0.08 0.23 0.03 -0.00 -0.01 0.03 6 1 -0.02 -0.37 0.05 0.05 0.14 0.00 0.01 -0.02 0.04 7 1 0.02 0.34 0.14 0.16 0.63 0.09 -0.02 -0.00 0.03 8 1 -0.01 -0.62 -0.13 -0.09 -0.56 -0.08 0.02 -0.01 -0.00 9 6 0.14 0.01 -0.11 -0.13 0.03 -0.02 0.00 -0.00 0.01 10 1 0.16 -0.06 -0.16 -0.14 0.13 0.02 -0.19 0.00 0.50 11 1 0.12 -0.02 -0.12 -0.13 0.00 -0.03 0.56 -0.22 -0.11 12 1 0.21 0.07 -0.08 -0.20 -0.01 -0.06 -0.29 0.20 -0.47 4 5 6 A A A Frequencies -- 203.7727 387.2836 450.6001 Red. masses -- 3.6532 3.0272 3.0942 Frc consts -- 0.0894 0.2675 0.3702 IR Inten -- 1.0869 0.1115 1.5370 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 0.02 -0.14 0.10 0.13 0.04 0.16 -0.10 0.01 2 6 0.03 0.02 0.07 -0.02 0.05 -0.02 0.13 -0.10 0.11 3 8 -0.03 0.03 0.26 -0.05 -0.15 -0.07 0.07 0.13 0.01 4 6 -0.17 -0.08 0.10 -0.11 -0.02 -0.11 -0.08 0.06 -0.15 5 6 -0.07 0.01 -0.16 -0.16 0.03 0.07 -0.17 0.02 0.06 6 1 -0.29 -0.09 -0.39 0.02 0.05 0.28 0.05 -0.14 0.30 7 1 0.23 0.20 -0.20 -0.44 0.04 0.14 -0.53 0.14 0.17 8 1 -0.38 -0.27 0.12 -0.09 0.01 -0.11 -0.14 0.00 -0.14 9 6 0.13 0.00 -0.08 0.20 -0.03 0.05 -0.08 -0.03 -0.04 10 1 0.15 -0.04 -0.13 0.21 -0.39 0.03 -0.07 0.33 -0.09 11 1 0.15 -0.13 -0.15 0.35 0.08 0.10 -0.28 -0.22 -0.13 12 1 0.20 0.16 -0.14 0.40 0.11 0.14 -0.23 -0.09 -0.13 7 8 9 A A A Frequencies -- 586.3395 630.0957 695.3569 Red. masses -- 3.5599 3.0385 1.4500 Frc consts -- 0.7211 0.7108 0.4131 IR Inten -- 12.2982 10.3620 11.5708 Atom AN X Y Z X Y Z X Y Z 1 8 -0.17 -0.07 -0.13 0.11 0.12 -0.03 0.01 -0.01 -0.00 2 6 -0.05 0.07 0.26 -0.17 -0.03 0.20 0.02 -0.00 0.00 3 8 0.09 -0.13 0.02 -0.06 0.10 -0.10 -0.01 0.06 -0.00 4 6 0.06 -0.03 -0.12 0.05 -0.00 0.02 -0.04 -0.17 -0.01 5 6 0.03 0.00 0.01 0.07 -0.01 0.00 -0.00 0.03 0.00 6 1 0.22 0.02 0.21 0.00 0.06 -0.08 0.11 0.83 0.09 7 1 -0.23 -0.01 0.08 0.21 -0.07 -0.04 -0.03 -0.40 -0.08 8 1 0.00 0.02 -0.09 0.15 0.02 -0.01 0.05 0.26 0.06 9 6 0.04 0.17 0.03 -0.07 -0.18 0.02 0.01 0.02 0.00 10 1 0.15 0.25 -0.25 0.05 -0.34 -0.28 0.01 0.07 0.02 11 1 -0.12 -0.27 -0.20 -0.14 -0.59 -0.20 -0.00 0.03 0.01 12 1 0.25 0.54 -0.08 0.24 0.28 -0.08 -0.03 -0.01 -0.00 10 11 12 A A A Frequencies -- 792.9432 877.2886 967.5281 Red. masses -- 3.0603 1.3898 1.1242 Frc consts -- 1.1337 0.6302 0.6200 IR Inten -- 21.0395 52.4597 30.8037 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.11 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.00 2 6 -0.09 0.07 -0.07 -0.00 -0.00 -0.00 0.01 0.01 -0.00 3 8 0.14 0.03 0.20 0.00 -0.01 -0.01 0.01 0.00 0.00 4 6 0.05 -0.03 -0.12 0.01 0.07 0.01 -0.02 -0.10 -0.02 5 6 0.06 -0.01 -0.06 -0.03 -0.17 -0.02 -0.01 0.01 0.01 6 1 0.45 0.05 0.36 0.10 0.61 0.09 -0.09 -0.28 -0.07 7 1 -0.46 0.04 0.09 0.15 0.73 0.11 0.10 0.44 0.07 8 1 -0.14 0.04 -0.05 -0.00 -0.05 -0.01 0.18 0.80 0.13 9 6 -0.08 -0.17 -0.05 -0.00 0.01 0.00 -0.00 -0.01 0.00 10 1 -0.13 -0.42 0.05 0.00 0.01 -0.00 -0.00 0.01 -0.00 11 1 0.06 0.05 0.06 0.00 -0.00 -0.00 -0.01 -0.02 -0.00 12 1 -0.06 -0.24 0.04 0.01 0.02 0.00 -0.01 -0.01 -0.01 13 14 15 A A A Frequencies -- 982.6277 1023.4571 1071.0701 Red. masses -- 2.4174 2.0933 1.8919 Frc consts -- 1.3752 1.2919 1.2787 IR Inten -- 14.1510 149.1344 16.2382 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.09 0.03 0.01 -0.04 0.00 0.01 0.00 -0.04 2 6 -0.10 -0.15 -0.01 -0.05 -0.03 -0.03 -0.04 0.00 0.21 3 8 -0.12 0.06 0.04 0.20 0.01 -0.01 -0.03 -0.00 -0.01 4 6 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.02 0.01 -0.06 5 6 0.10 -0.01 -0.07 -0.10 0.01 0.08 0.00 -0.01 0.04 6 1 0.39 -0.17 0.23 -0.41 0.13 -0.24 -0.11 0.02 -0.08 7 1 -0.26 0.11 0.05 0.26 -0.09 -0.04 0.19 -0.02 -0.01 8 1 -0.07 0.11 0.03 0.12 -0.04 -0.05 0.10 -0.00 -0.08 9 6 -0.05 0.17 -0.03 -0.12 0.06 -0.03 0.04 -0.00 -0.16 10 1 -0.05 -0.30 -0.00 -0.10 -0.53 -0.07 -0.15 -0.07 0.34 11 1 0.32 0.35 0.06 0.27 0.16 0.02 0.12 0.58 0.16 12 1 0.28 0.35 0.16 0.27 0.30 0.15 -0.15 -0.54 0.14 16 17 18 A A A Frequencies -- 1168.1797 1185.8123 1348.5280 Red. masses -- 3.5832 2.8758 1.1885 Frc consts -- 2.8810 2.3826 1.2734 IR Inten -- 511.8028 113.7912 8.4840 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.02 -0.02 -0.04 -0.03 -0.02 0.00 -0.00 -0.00 2 6 -0.21 -0.08 0.03 0.25 0.15 0.11 0.01 0.01 0.01 3 8 0.20 0.00 -0.14 -0.03 -0.02 -0.11 -0.02 -0.00 0.02 4 6 -0.10 -0.01 0.26 -0.03 -0.02 0.15 0.05 -0.02 0.06 5 6 -0.00 0.02 -0.10 0.02 0.01 -0.08 -0.05 0.02 -0.07 6 1 0.23 -0.11 0.17 0.20 -0.05 0.13 -0.15 0.06 -0.17 7 1 -0.49 0.09 0.04 -0.32 0.07 0.02 -0.48 0.08 0.04 8 1 -0.24 0.04 0.31 -0.30 0.04 0.25 0.80 -0.14 -0.16 9 6 0.09 0.01 -0.03 -0.13 -0.03 -0.06 -0.00 0.00 -0.00 10 1 0.01 0.40 0.16 -0.14 -0.64 -0.02 -0.00 -0.03 0.01 11 1 -0.13 0.20 0.07 0.21 -0.02 -0.04 -0.01 -0.00 -0.00 12 1 -0.11 -0.16 -0.07 0.12 -0.04 0.19 -0.01 -0.01 0.00 19 20 21 A A A Frequencies -- 1397.6338 1429.6773 1466.0163 Red. masses -- 1.2768 1.1788 1.0504 Frc consts -- 1.4695 1.4196 1.3301 IR Inten -- 41.3492 8.6083 12.3526 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.00 0.00 -0.01 -0.00 -0.01 0.02 -0.00 2 6 0.03 0.02 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.00 3 8 -0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 4 6 0.01 -0.00 0.00 -0.10 0.02 0.02 0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 -0.04 0.01 -0.04 0.00 0.00 0.00 6 1 -0.02 0.01 -0.02 0.45 -0.16 0.48 -0.01 0.00 -0.01 7 1 -0.03 0.00 0.01 0.50 -0.07 -0.18 -0.01 0.00 0.00 8 1 -0.01 -0.01 0.00 0.46 -0.07 -0.16 0.01 0.00 -0.00 9 6 -0.05 -0.14 -0.01 -0.01 -0.01 -0.00 -0.05 -0.01 -0.01 10 1 -0.01 0.45 -0.09 -0.00 0.00 -0.01 -0.00 0.47 -0.10 11 1 0.14 0.53 0.31 0.02 0.01 0.01 0.57 -0.26 -0.14 12 1 0.28 0.49 -0.20 0.01 0.01 0.00 0.23 -0.26 0.48 22 23 24 A A A Frequencies -- 1475.3921 1691.7981 1843.3404 Red. masses -- 1.0490 4.4083 11.4308 Frc consts -- 1.3454 7.4340 22.8843 IR Inten -- 8.6852 211.2655 288.4907 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 0.00 -0.02 0.04 -0.01 0.26 -0.43 0.08 2 6 0.01 0.00 -0.03 0.00 -0.07 0.01 -0.35 0.67 -0.09 3 8 -0.00 0.00 0.01 -0.02 0.01 -0.00 -0.03 -0.01 0.00 4 6 0.00 -0.00 -0.00 0.39 -0.08 0.06 0.11 -0.02 -0.01 5 6 -0.00 0.00 0.00 -0.35 0.08 -0.09 -0.07 0.01 -0.01 6 1 0.00 0.00 0.00 0.09 -0.08 0.43 -0.02 0.01 0.06 7 1 0.01 -0.00 -0.00 0.35 0.00 -0.34 0.05 -0.00 -0.06 8 1 -0.00 -0.00 -0.00 -0.36 0.01 0.36 -0.15 0.03 0.08 9 6 0.01 -0.01 -0.05 0.01 0.01 0.00 0.01 -0.07 -0.00 10 1 -0.27 0.10 0.66 0.01 0.00 0.00 -0.02 0.22 -0.01 11 1 -0.38 -0.17 -0.11 -0.00 0.02 0.00 0.06 -0.13 -0.06 12 1 0.45 0.18 0.25 -0.00 0.00 -0.00 -0.02 -0.16 0.09 25 26 27 A A A Frequencies -- 3042.4742 3097.5349 3150.6942 Red. masses -- 1.0365 1.0987 1.0926 Frc consts -- 5.6527 6.2112 6.3905 IR Inten -- 0.5657 2.1630 9.2468 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.04 5 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.00 0.16 7 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.05 0.04 -0.20 8 1 0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.14 0.11 -0.50 9 6 -0.00 0.05 -0.00 0.03 -0.00 -0.08 -0.07 0.02 -0.03 10 1 -0.38 0.01 -0.15 0.01 -0.00 -0.01 0.66 0.00 0.26 11 1 0.01 -0.28 0.58 0.02 -0.33 0.63 -0.01 -0.09 0.19 12 1 0.40 -0.32 -0.39 -0.43 0.37 0.41 0.13 -0.12 -0.15 28 29 30 A A A Frequencies -- 3150.8861 3164.4534 3253.3309 Red. masses -- 1.0862 1.0764 1.1176 Frc consts -- 6.3538 6.3510 6.9692 IR Inten -- 5.2192 0.7166 2.4434 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.02 0.01 -0.05 0.02 -0.01 0.04 -0.00 0.00 -0.01 5 6 -0.02 0.00 -0.00 -0.06 0.01 -0.03 0.03 0.01 -0.09 6 1 0.21 -0.00 -0.21 0.38 -0.01 -0.37 -0.56 0.02 0.52 7 1 0.06 -0.05 0.25 0.16 -0.13 0.67 0.16 -0.12 0.60 8 1 0.18 -0.14 0.64 -0.13 0.10 -0.45 0.02 -0.02 0.08 9 6 -0.05 0.01 -0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 10 1 0.52 0.00 0.21 0.00 -0.00 0.00 0.00 0.00 0.00 11 1 -0.01 -0.08 0.16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.10 -0.09 -0.11 0.00 -0.00 -0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 219.922820 803.908351 938.341454 X 0.999379 0.035132 -0.002780 Y -0.035154 0.999347 -0.008402 Z 0.002483 0.008495 0.999961 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.39384 0.10774 0.09231 Rotational constants (GHZ): 8.20625 2.24496 1.92333 1 imaginary frequencies ignored. Zero-point vibrational energy 243610.3 (Joules/Mol) 58.22427 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 87.99 191.64 293.18 557.21 648.31 (Kelvin) 843.61 906.57 1000.46 1140.87 1262.22 1392.06 1413.78 1472.53 1541.03 1680.75 1706.12 1940.23 2010.88 2056.99 2109.27 2122.76 2434.12 2652.16 4377.44 4456.66 4533.15 4533.42 4552.94 4680.82 Zero-point correction= 0.092786 (Hartree/Particle) Thermal correction to Energy= 0.099026 Thermal correction to Enthalpy= 0.099971 Thermal correction to Gibbs Free Energy= 0.062342 Sum of electronic and zero-point Energies= -306.463882 Sum of electronic and thermal Energies= -306.457642 Sum of electronic and thermal Enthalpies= -306.456698 Sum of electronic and thermal Free Energies= -306.494327 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.140 21.072 79.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.609 Vibrational 60.363 15.110 13.318 Vibration 1 0.597 1.973 4.420 Vibration 2 0.613 1.920 2.899 Vibration 3 0.639 1.835 2.099 Vibration 4 0.756 1.497 1.011 Vibration 5 0.809 1.360 0.794 Vibration 6 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.211254D-28 -28.675194 -66.027075 Total V=0 0.100807D+15 14.003492 32.244231 Vib (Bot) 0.461914D-41 -41.335439 -95.178366 Vib (Bot) 1 0.337620D+01 0.528428 1.216750 Vib (Bot) 2 0.152932D+01 0.184499 0.424825 Vib (Bot) 3 0.977094D+00 -0.010063 -0.023172 Vib (Bot) 4 0.464463D+00 -0.333048 -0.766872 Vib (Bot) 5 0.380389D+00 -0.419772 -0.966560 Vib (Bot) 6 0.258235D+00 -0.587985 -1.353886 Vib (V=0) 0.220418D+02 1.343247 3.092941 Vib (V=0) 1 0.391302D+01 0.592512 1.364309 Vib (V=0) 2 0.210898D+01 0.324073 0.746206 Vib (V=0) 3 0.159759D+01 0.203467 0.468499 Vib (V=0) 4 0.118244D+01 0.072780 0.167581 Vib (V=0) 5 0.112825D+01 0.052405 0.120666 Vib (V=0) 6 0.106275D+01 0.026430 0.060858 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.145802D+06 5.163764 11.890007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006038 -0.000000326 -0.000010239 2 6 0.000016122 -0.000000461 0.000012867 3 8 -0.000013103 0.000001937 -0.000004729 4 6 -0.000001164 0.000001271 0.000007466 5 6 -0.000000381 -0.000000621 -0.000000290 6 1 0.000002027 -0.000000521 -0.000001435 7 1 -0.000000476 -0.000000372 -0.000000093 8 1 0.000001142 -0.000001235 -0.000001353 9 6 0.000000939 -0.000012052 -0.000003776 10 1 0.000001333 0.000004530 -0.000000079 11 1 -0.000000180 0.000003763 -0.000000007 12 1 -0.000000221 0.000004086 0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016122 RMS 0.000005406 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011333 RMS 0.000003417 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01275 0.00126 0.00286 0.02556 0.03236 Eigenvalues --- 0.04432 0.04617 0.05400 0.05532 0.09766 Eigenvalues --- 0.10315 0.12339 0.12467 0.13178 0.13515 Eigenvalues --- 0.14662 0.18591 0.20695 0.24446 0.32262 Eigenvalues --- 0.33084 0.33481 0.34254 0.35046 0.35309 Eigenvalues --- 0.36197 0.36556 0.40064 0.63216 0.91299 Eigenvectors required to have negative eigenvalues: D1 D2 D4 A3 D5 1 -0.72111 -0.68551 0.04177 -0.03754 0.03330 D3 D9 A1 A4 A13 1 0.03273 -0.03088 0.02733 -0.02479 -0.02432 Angle between quadratic step and forces= 70.42 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012086 RMS(Int)= 0.00000001 Iteration 2 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 2.25219 0.00001 0.00000 0.00002 0.00002 2.25221 R2 2.63989 -0.00001 0.00000 -0.00006 -0.00006 2.63983 R3 2.83652 -0.00000 0.00000 -0.00000 -0.00000 2.83652 R4 2.59967 0.00000 0.00000 0.00001 0.00001 2.59968 R5 2.50177 -0.00000 0.00000 -0.00000 -0.00000 2.50177 R6 2.05138 -0.00000 0.00000 -0.00000 -0.00000 2.05138 R7 2.04164 0.00000 0.00000 -0.00000 -0.00000 2.04164 R8 2.04469 -0.00000 0.00000 -0.00000 -0.00000 2.04469 R9 2.05448 -0.00000 0.00000 -0.00000 -0.00000 2.05447 R10 2.06479 -0.00000 0.00000 -0.00001 -0.00001 2.06478 R11 2.06440 0.00000 0.00000 0.00001 0.00001 2.06441 A1 2.10478 0.00001 0.00000 0.00003 0.00003 2.10481 A2 2.20405 -0.00001 0.00000 -0.00004 -0.00004 2.20401 A3 1.97268 -0.00000 0.00000 0.00000 0.00000 1.97269 A4 2.05199 0.00001 0.00000 0.00005 0.00005 2.05204 A5 2.12870 0.00000 0.00000 -0.00001 -0.00001 2.12869 A6 2.00649 -0.00000 0.00000 -0.00001 -0.00001 2.00648 A7 2.14694 0.00000 0.00000 0.00001 0.00001 2.14695 A8 2.08532 0.00000 0.00000 -0.00000 -0.00000 2.08532 A9 2.12361 -0.00000 0.00000 -0.00000 -0.00000 2.12361 A10 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 A11 1.92503 -0.00000 0.00000 -0.00001 -0.00001 1.92502 A12 1.90167 0.00000 0.00000 0.00002 0.00002 1.90169 A13 1.92195 -0.00000 0.00000 -0.00001 -0.00001 1.92194 A14 1.92153 0.00000 0.00000 0.00003 0.00003 1.92156 A15 1.92709 -0.00000 0.00000 -0.00003 -0.00003 1.92707 A16 1.86555 -0.00000 0.00000 -0.00000 -0.00000 1.86554 D1 1.72206 0.00000 0.00000 -0.00002 -0.00002 1.72204 D2 -1.47800 -0.00000 0.00000 -0.00003 -0.00003 -1.47803 D3 -0.08534 -0.00000 0.00000 -0.00016 -0.00016 -0.08551 D4 2.02573 0.00000 0.00000 -0.00012 -0.00012 2.02561 D5 -2.21657 0.00000 0.00000 -0.00012 -0.00012 -2.21669 D6 3.11869 -0.00000 0.00000 -0.00016 -0.00016 3.11853 D7 -1.05342 0.00000 0.00000 -0.00012 -0.00012 -1.05354 D8 0.98746 0.00000 0.00000 -0.00012 -0.00012 0.98735 D9 2.82241 0.00000 0.00000 0.00020 0.00020 2.82261 D10 -0.36730 -0.00000 0.00000 0.00014 0.00014 -0.36716 D11 3.08608 -0.00000 0.00000 -0.00006 -0.00006 3.08602 D12 -0.03075 -0.00000 0.00000 -0.00003 -0.00003 -0.03078 D13 -0.00349 -0.00000 0.00000 0.00001 0.00001 -0.00348 D14 -3.12032 0.00000 0.00000 0.00004 0.00004 -3.12028 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000266 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.601951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1918 -DE/DX = 0.0 ! ! R2 R(2,3) 1.397 -DE/DX = 0.0 ! ! R3 R(2,9) 1.501 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3757 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3239 -DE/DX = 0.0 ! ! R6 R(4,8) 1.0855 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R8 R(5,7) 1.082 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0872 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0926 -DE/DX = 0.0 ! ! R11 R(9,12) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5949 -DE/DX = 0.0 ! ! A2 A(1,2,9) 126.2825 -DE/DX = 0.0 ! ! A3 A(3,2,9) 113.0263 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.5704 -DE/DX = 0.0 ! ! A5 A(3,4,5) 121.9655 -DE/DX = 0.0 ! ! A6 A(3,4,8) 114.9632 -DE/DX = 0.0 ! ! A7 A(5,4,8) 123.0105 -DE/DX = 0.0 ! ! A8 A(4,5,6) 119.4798 -DE/DX = 0.0 ! ! A9 A(4,5,7) 121.6741 -DE/DX = 0.0 ! ! A10 A(6,5,7) 118.8313 -DE/DX = 0.0 ! ! A11 A(2,9,10) 110.2961 -DE/DX = 0.0 ! ! A12 A(2,9,11) 108.9574 -DE/DX = 0.0 ! ! A13 A(2,9,12) 110.1198 -DE/DX = 0.0 ! ! A14 A(10,9,11) 110.0955 -DE/DX = 0.0 ! ! A15 A(10,9,12) 110.4143 -DE/DX = 0.0 ! ! A16 A(11,9,12) 106.8881 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 98.6669 -DE/DX = 0.0 ! ! D2 D(9,2,3,4) -84.6832 -DE/DX = 0.0 ! ! D3 D(1,2,9,10) -4.8897 -DE/DX = 0.0 ! ! D4 D(1,2,9,11) 116.066 -DE/DX = 0.0 ! ! D5 D(1,2,9,12) -127.0001 -DE/DX = 0.0 ! ! D6 D(3,2,9,10) 178.6878 -DE/DX = 0.0 ! ! D7 D(3,2,9,11) -60.3564 -DE/DX = 0.0 ! ! D8 D(3,2,9,12) 56.5775 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 161.7122 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) -21.0448 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 176.8195 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) -1.7619 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) -0.1997 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) -178.7811 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115985D+01 0.294804D+01 0.983361D+01 x -0.529075D+00 -0.134477D+01 -0.448568D+01 y 0.306926D+00 0.780129D+00 0.260223D+01 z 0.985457D+00 0.250478D+01 0.835506D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.575134D+02 0.852260D+01 0.948267D+01 aniso 0.311985D+02 0.462314D+01 0.514393D+01 xx 0.634435D+02 0.940136D+01 0.104604D+02 yx 0.669242D+01 0.991714D+00 0.110343D+01 yy 0.459706D+02 0.681214D+01 0.757953D+01 zx 0.127880D+02 0.189499D+01 0.210846D+01 zy 0.402177D+01 0.595965D+00 0.663101D+00 zz 0.631260D+02 0.935430D+01 0.104081D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.01038131 0.07638557 0.03823135 6 1.02505218 -0.57446782 1.94065087 8 3.65202639 -0.81175428 2.04899655 6 4.99634784 1.15765128 3.08462746 6 7.34912442 0.87766358 3.88768721 1 8.36769021 2.49802716 4.59848468 1 8.30124365 -0.93025836 3.81257377 1 4.01461636 2.95872579 3.10722793 6 -0.25977154 -1.35683852 4.34542961 1 -2.29153789 -1.09808268 4.18466681 1 0.17513781 -3.33949872 4.72396238 1 0.48154039 -0.26640083 5.93387249 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.115985D+01 0.294804D+01 0.983361D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.115985D+01 0.294804D+01 0.983361D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.575134D+02 0.852260D+01 0.948267D+01 aniso 0.311985D+02 0.462314D+01 0.514393D+01 xx 0.746720D+02 0.110652D+02 0.123117D+02 yx 0.375737D+01 0.556784D+00 0.619506D+00 yy 0.455972D+02 0.675681D+01 0.751796D+01 zx 0.863817D+01 0.128005D+01 0.142424D+01 zy -0.194016D+01 -0.287502D+00 -0.319889D+00 zz 0.522709D+02 0.774575D+01 0.861831D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H6O2 syn vinyl acetate O-C-O-C scan\\0,1\O,-0.001715083 6,0.0446033657,0.0089986085\C,-0.006878622,0.014671394,1.2004199767\O, 1.1925212516,-0.0002462459,1.9164832188\C,1.6419007235,1.1939121846,2. 4308348819\C,2.5433540251,1.2450676777,3.3990410402\H,2.9061005089,2.2 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ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 12 minutes 52.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.4 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:32:03 2025.