Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262109/Gau-1134232.inp" -scrdir="/scratch/webmo-1704971/262109/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1134233. 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 C-O-C-C scan TS1 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 7 B8 1 A7 2 D6 0 H 7 B9 1 A8 2 D7 0 O 1 B10 7 A9 8 D8 0 H 3 B11 4 A10 5 D9 0 Variables: B1 1.37292 B2 1.39408 B3 1.3187 B4 1.08148 B5 1.08188 B6 1.50416 B7 1.08683 B8 1.09165 B9 1.09138 B10 1.19785 B11 1.0831 A1 119.7054 A2 123.82212 A3 119.57426 A4 122.10863 A5 109.80587 A6 109.4276 A7 109.82641 A8 110.01387 A9 126.1191 A10 123.93571 D1 71.99997 D2 177.30032 D3 -3.46628 D4 179.1783 D5 178.31246 D6 -60.88291 D7 57.11713 D8 -2.06698 D9 0.44723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3729 estimate D2E/DX2 ! ! R2 R(1,7) 1.5042 estimate D2E/DX2 ! ! R3 R(1,11) 1.1978 estimate D2E/DX2 ! ! R4 R(2,3) 1.3941 estimate D2E/DX2 ! ! R5 R(3,4) 1.3187 estimate D2E/DX2 ! ! R6 R(3,12) 1.0831 estimate D2E/DX2 ! ! R7 R(4,5) 1.0815 estimate D2E/DX2 ! ! R8 R(4,6) 1.0819 estimate D2E/DX2 ! ! R9 R(7,8) 1.0868 estimate D2E/DX2 ! ! R10 R(7,9) 1.0917 estimate D2E/DX2 ! ! R11 R(7,10) 1.0914 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.8059 estimate D2E/DX2 ! ! A2 A(2,1,11) 124.0739 estimate D2E/DX2 ! ! A3 A(7,1,11) 126.1191 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7054 estimate D2E/DX2 ! ! A5 A(2,3,4) 123.8221 estimate D2E/DX2 ! ! A6 A(2,3,12) 112.1778 estimate D2E/DX2 ! ! A7 A(4,3,12) 123.9357 estimate D2E/DX2 ! ! A8 A(3,4,5) 119.5743 estimate D2E/DX2 ! ! A9 A(3,4,6) 122.1086 estimate D2E/DX2 ! ! A10 A(5,4,6) 118.3128 estimate D2E/DX2 ! ! A11 A(1,7,8) 109.4276 estimate D2E/DX2 ! ! A12 A(1,7,9) 109.8264 estimate D2E/DX2 ! ! A13 A(1,7,10) 110.0139 estimate D2E/DX2 ! ! A14 A(8,7,9) 109.9691 estimate D2E/DX2 ! ! A15 A(8,7,10) 110.1898 estimate D2E/DX2 ! ! A16 A(9,7,10) 107.3911 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 179.1783 estimate D2E/DX2 ! ! D2 D(11,1,2,3) -0.4517 estimate D2E/DX2 ! ! D3 D(2,1,7,8) 178.3125 estimate D2E/DX2 ! ! D4 D(2,1,7,9) -60.8829 estimate D2E/DX2 ! ! D5 D(2,1,7,10) 57.1171 estimate D2E/DX2 ! ! D6 D(11,1,7,8) -2.067 estimate D2E/DX2 ! ! D7 D(11,1,7,9) 118.7376 estimate D2E/DX2 ! ! D8 D(11,1,7,10) -123.2623 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 72.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) -110.8192 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 177.3003 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -3.4663 estimate D2E/DX2 ! ! D13 D(12,3,4,5) 0.4472 estimate D2E/DX2 ! ! D14 D(12,3,4,6) 179.6806 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.372920 3 6 0 1.210877 0.000000 2.063743 4 6 0 2.016185 1.041913 2.133424 5 1 0 2.919156 0.979970 2.725384 6 1 0 1.811379 1.963371 1.604808 7 6 0 -1.415035 -0.020295 -0.509660 8 1 0 -1.408444 0.009986 -1.596047 9 1 0 -1.919788 -0.924791 -0.164969 10 1 0 -1.967402 0.833042 -0.112405 11 8 0 0.992164 0.007821 -0.671106 12 1 0 1.389350 -0.937478 2.575973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372920 0.000000 3 C 2.392751 1.394080 0.000000 4 C 3.114817 2.393523 1.318696 0.000000 5 H 4.112120 3.363179 2.077577 1.081485 0.000000 6 H 3.116301 2.681360 2.103818 1.081880 1.857401 7 C 1.504157 2.355173 3.676714 4.459535 5.500113 8 H 2.128657 3.286118 4.500556 5.167389 6.192233 9 H 2.137297 2.627913 3.952652 4.964113 5.949591 10 H 2.139454 2.602079 3.940943 4.577809 5.652705 11 O 1.197845 2.272112 2.743592 3.159645 4.024241 12 H 3.073239 2.063128 1.083096 2.122913 2.457485 6 7 8 9 10 6 H 0.000000 7 C 4.337702 0.000000 8 H 4.942514 1.086828 0.000000 9 H 5.039365 1.091651 1.784170 0.000000 10 H 4.301819 1.091378 1.786350 1.759264 0.000000 11 O 3.110479 2.412770 2.572632 3.099258 3.122846 12 H 3.088073 4.269301 5.111858 4.296897 4.650796 11 12 11 O 0.000000 12 H 3.405124 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 6 0 -0.824129 0.193980 -0.063735 2 8 0 0.132424 -0.790680 -0.082632 3 6 0 1.456313 -0.462275 -0.370607 4 6 0 2.246829 0.192634 0.457124 5 1 0 3.276788 0.373117 0.181043 6 1 0 1.896626 0.571227 1.408170 7 6 0 -2.167394 -0.406319 0.248947 8 1 0 -2.914447 0.381885 0.291852 9 1 0 -2.436117 -1.133221 -0.519885 10 1 0 -2.126234 -0.938501 1.200890 11 8 0 -0.599963 1.351533 -0.275054 12 1 0 1.773984 -0.849446 -1.330961 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4383357 2.4622391 2.0924256 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 228.3188720007 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= 4.72D-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) = -306.567440176 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 -- -19.18158 -19.12168 -10.31430 -10.23869 -10.18812 Alpha occ. eigenvalues -- -10.17673 -1.11910 -1.03894 -0.79821 -0.75130 Alpha occ. eigenvalues -- -0.65287 -0.55177 -0.50663 -0.50169 -0.48606 Alpha occ. eigenvalues -- -0.45808 -0.42678 -0.42239 -0.39172 -0.38860 Alpha occ. eigenvalues -- -0.33082 -0.29183 -0.27647 Alpha virt. eigenvalues -- -0.01656 -0.00268 0.00299 0.02013 0.02815 Alpha virt. eigenvalues -- 0.04539 0.04842 0.05553 0.06713 0.07493 Alpha virt. eigenvalues -- 0.08605 0.09036 0.10424 0.11129 0.12174 Alpha virt. eigenvalues -- 0.13159 0.14038 0.15677 0.16364 0.16757 Alpha virt. eigenvalues -- 0.18128 0.19050 0.20641 0.21939 0.23160 Alpha virt. eigenvalues -- 0.24965 0.25867 0.28205 0.29211 0.29877 Alpha virt. eigenvalues -- 0.30669 0.31570 0.32369 0.33280 0.35128 Alpha virt. eigenvalues -- 0.37216 0.41009 0.43029 0.45906 0.45986 Alpha virt. eigenvalues -- 0.47045 0.49952 0.50436 0.53570 0.55340 Alpha virt. eigenvalues -- 0.56139 0.58728 0.60415 0.61418 0.62805 Alpha virt. eigenvalues -- 0.65176 0.66434 0.67399 0.68919 0.70959 Alpha virt. eigenvalues -- 0.72197 0.75565 0.77015 0.78507 0.79747 Alpha virt. eigenvalues -- 0.80477 0.84409 0.86498 0.90934 0.97359 Alpha virt. eigenvalues -- 0.98591 1.01383 1.04037 1.05727 1.08525 Alpha virt. eigenvalues -- 1.09493 1.11501 1.13877 1.15853 1.19246 Alpha virt. eigenvalues -- 1.20355 1.21539 1.24192 1.25175 1.30858 Alpha virt. eigenvalues -- 1.31999 1.38340 1.42851 1.43909 1.44915 Alpha virt. eigenvalues -- 1.50652 1.56571 1.63761 1.66416 1.68206 Alpha virt. eigenvalues -- 1.69626 1.72090 1.76819 1.77969 1.84057 Alpha virt. eigenvalues -- 1.93083 1.94868 1.99412 2.01194 2.03142 Alpha virt. eigenvalues -- 2.11706 2.13138 2.19767 2.21025 2.23850 Alpha virt. eigenvalues -- 2.29710 2.31894 2.33053 2.35744 2.38933 Alpha virt. eigenvalues -- 2.45136 2.51701 2.54480 2.57666 2.61372 Alpha virt. eigenvalues -- 2.66573 2.69265 2.75817 2.77599 2.80481 Alpha virt. eigenvalues -- 2.81934 2.85579 2.87671 2.99982 3.05871 Alpha virt. eigenvalues -- 3.06335 3.15674 3.17576 3.23511 3.24795 Alpha virt. eigenvalues -- 3.27700 3.31041 3.33838 3.34504 3.40227 Alpha virt. eigenvalues -- 3.42629 3.46805 3.48148 3.51606 3.53105 Alpha virt. eigenvalues -- 3.59491 3.65157 3.66042 3.69734 3.73342 Alpha virt. eigenvalues -- 3.77594 3.95490 3.96170 4.16179 4.19264 Alpha virt. eigenvalues -- 4.26119 4.37197 4.80220 5.04253 5.06258 Alpha virt. eigenvalues -- 5.24430 5.41210 5.78177 6.07088 6.77212 Alpha virt. eigenvalues -- 6.85216 6.96093 6.98950 7.00620 7.15907 Alpha virt. eigenvalues -- 7.21037 7.24391 7.36986 7.48421 23.78398 Alpha virt. eigenvalues -- 23.97690 24.04934 24.18970 49.97337 49.99957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.924398 0.231920 -0.029422 -0.005921 0.001387 0.005990 2 O 0.231920 8.273679 0.220100 -0.075995 0.007496 -0.004668 3 C -0.029422 0.220100 4.914564 0.456113 -0.015879 -0.035449 4 C -0.005921 -0.075995 0.456113 5.040452 0.376992 0.410385 5 H 0.001387 0.007496 -0.015879 0.376992 0.571417 -0.036008 6 H 0.005990 -0.004668 -0.035449 0.410385 -0.036008 0.558783 7 C 0.075656 -0.142018 -0.028602 -0.007433 0.000089 -0.002603 8 H -0.081136 0.006479 -0.000521 -0.000160 -0.000002 0.000022 9 H -0.023357 0.001856 -0.000089 0.000558 -0.000000 0.000002 10 H -0.024806 0.002136 -0.002806 0.002437 -0.000005 -0.000013 11 O 0.414592 -0.089128 0.001495 -0.035846 0.001518 -0.005122 12 H 0.005602 -0.059864 0.433901 -0.044561 -0.007450 0.006514 7 8 9 10 11 12 1 C 0.075656 -0.081136 -0.023357 -0.024806 0.414592 0.005602 2 O -0.142018 0.006479 0.001856 0.002136 -0.089128 -0.059864 3 C -0.028602 -0.000521 -0.000089 -0.002806 0.001495 0.433901 4 C -0.007433 -0.000160 0.000558 0.002437 -0.035846 -0.044561 5 H 0.000089 -0.000002 -0.000000 -0.000005 0.001518 -0.007450 6 H -0.002603 0.000022 0.000002 -0.000013 -0.005122 0.006514 7 C 5.299636 0.460327 0.388531 0.391660 0.011213 -0.004248 8 H 0.460327 0.514259 -0.024287 -0.024734 0.001273 0.000028 9 H 0.388531 -0.024287 0.537919 -0.025965 -0.000100 0.000026 10 H 0.391660 -0.024734 -0.025965 0.537120 0.000742 0.000009 11 O 0.011213 0.001273 -0.000100 0.000742 8.106049 -0.003845 12 H -0.004248 0.000028 0.000026 0.000009 -0.003845 0.571712 Mulliken charges: 1 1 C 0.505097 2 O -0.371994 3 C 0.086594 4 C -0.117019 5 H 0.100446 6 H 0.102166 7 C -0.442208 8 H 0.148453 9 H 0.144907 10 H 0.144224 11 O -0.402842 12 H 0.102176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505097 2 O -0.371994 3 C 0.188770 4 C 0.085593 7 C -0.004624 11 O -0.402842 Electronic spatial extent (au): = 610.7608 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1827 Y= -1.7079 Z= 0.3425 Tot= 1.7514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.2065 YY= -41.3918 ZZ= -33.8804 XY= 2.3591 XZ= -1.1521 YZ= 2.3516 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6197 YY= -6.5656 ZZ= 0.9458 XY= 2.3591 XZ= -1.1521 YZ= 2.3516 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0008 YYY= -3.7624 ZZZ= -0.9497 XYY= -1.2893 XXY= 1.0405 XXZ= -1.5324 XZZ= -0.1296 YZZ= -0.7631 YYZ= 0.3026 XYZ= 2.4344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -549.5693 YYYY= -161.3887 ZZZZ= -70.4116 XXXY= 7.3577 XXXZ= -5.7697 YYYX= 2.6984 YYYZ= 2.7483 ZZZX= -2.0527 ZZZY= 2.4573 XXYY= -128.0720 XXZZ= -108.8657 YYZZ= -36.2380 XXYZ= 7.1623 YYXZ= -1.6991 ZZXY= 0.9758 N-N= 2.283188720007D+02 E-N=-1.174025423833D+03 KE= 3.054007724888D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021588 -0.000190009 0.000020127 2 8 -0.000045801 0.000307234 0.000078484 3 6 0.000123835 -0.000194434 -0.000259491 4 6 -0.000075194 0.000078271 0.000163569 5 1 -0.000001410 -0.000002856 0.000002717 6 1 -0.000003502 -0.000004441 0.000000402 7 6 -0.000033036 0.000000475 -0.000004082 8 1 0.000006521 0.000002575 0.000000700 9 1 0.000006301 -0.000001361 0.000000438 10 1 0.000002717 0.000000029 -0.000003769 11 8 -0.000004610 0.000002385 0.000002717 12 1 0.000002591 0.000002132 -0.000001811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000307234 RMS 0.000091280 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000264779 RMS 0.000051926 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 --- 0.00711 0.01033 0.01770 0.02050 0.02771 Eigenvalues --- 0.03164 0.03165 0.07408 0.07490 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22003 0.25000 0.25000 0.25000 0.31945 Eigenvalues --- 0.34623 0.34654 0.35182 0.35623 0.35768 Eigenvalues --- 0.35816 0.46616 0.50420 0.62257 1.05913 Eigenvectors required to have negative eigenvalues: D8 D6 D7 D5 D3 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D4 D9 D1 D10 D14 1 -0.40825 0.00000 -0.00000 0.00000 0.00000 RFO step: Lambda0=7.109558705D-03 Lambda=-5.67314322D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00849446 RMS(Int)= 0.00003454 Iteration 2 RMS(Cart)= 0.00004117 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59444 -0.00002 0.00000 -0.00003 -0.00003 2.59441 R2 2.84245 0.00002 0.00000 0.00006 0.00006 2.84250 R3 2.26360 -0.00001 0.00000 -0.00001 -0.00001 2.26359 R4 2.63443 -0.00001 0.00000 -0.00001 -0.00001 2.63442 R5 2.49197 0.00002 0.00000 0.00003 0.00003 2.49200 R6 2.04675 -0.00000 0.00000 -0.00001 -0.00001 2.04675 R7 2.04371 0.00000 0.00000 0.00000 0.00000 2.04371 R8 2.04446 -0.00000 0.00000 -0.00001 -0.00001 2.04445 R9 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R10 2.06292 -0.00000 0.00000 -0.00001 -0.00001 2.06292 R11 2.06241 -0.00000 0.00000 -0.00001 -0.00001 2.06240 A1 1.91647 0.00001 0.00000 0.00003 0.00003 1.91651 A2 2.16550 -0.00000 0.00000 -0.00002 -0.00002 2.16548 A3 2.20119 -0.00000 0.00000 -0.00002 -0.00002 2.20118 A4 2.08925 -0.00001 0.00000 -0.00005 -0.00005 2.08921 A5 2.16110 0.00000 0.00000 -0.00002 -0.00002 2.16108 A6 1.95787 0.00000 0.00000 -0.00005 -0.00005 1.95782 A7 2.16309 -0.00001 0.00000 -0.00013 -0.00013 2.16295 A8 2.08696 -0.00000 0.00000 -0.00001 -0.00001 2.08695 A9 2.13120 -0.00000 0.00000 -0.00002 -0.00002 2.13118 A10 2.06495 0.00001 0.00000 0.00004 0.00004 2.06498 A11 1.90987 -0.00001 0.00000 -0.00007 -0.00007 1.90980 A12 1.91683 -0.00001 0.00000 -0.00003 -0.00003 1.91680 A13 1.92010 0.00000 0.00000 0.00002 0.00002 1.92013 A14 1.91932 0.00001 0.00000 0.00003 0.00003 1.91935 A15 1.92317 0.00000 0.00000 -0.00000 -0.00000 1.92317 A16 1.87433 0.00001 0.00000 0.00006 0.00006 1.87438 D1 3.12725 -0.00000 0.00000 -0.00007 -0.00007 3.12718 D2 -0.00788 -0.00000 0.00000 -0.00018 -0.00018 -0.00807 D3 3.11214 -0.00000 0.00000 0.00704 0.00704 3.11918 D4 -1.06261 -0.00000 0.00000 0.00701 0.00701 -1.05559 D5 0.99688 0.00000 0.00000 0.00707 0.00707 1.00396 D6 -0.03608 0.00000 0.00000 0.00715 0.00715 -0.02892 D7 2.07236 -0.00000 0.00000 0.00713 0.00713 2.07949 D8 -2.15133 0.00000 0.00000 0.00719 0.00719 -2.14414 D9 1.25664 0.00026 0.00000 0.01376 0.01376 1.27039 D10 -1.93416 0.00015 0.00000 0.00954 0.00954 -1.92462 D11 3.09447 -0.00007 0.00000 -0.00241 -0.00241 3.09207 D12 -0.06050 -0.00006 0.00000 -0.00234 -0.00234 -0.06284 D13 0.00781 0.00006 0.00000 0.00230 0.00230 0.01010 D14 3.13602 0.00007 0.00000 0.00237 0.00237 3.13838 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.021964 0.001800 NO RMS Displacement 0.008494 0.001200 NO Predicted change in Energy=-1.752227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000013 -0.002385 -0.002157 2 8 0 0.002062 0.001220 1.370740 3 6 0 1.214003 -0.000468 2.059677 4 6 0 2.015331 1.043927 2.137831 5 1 0 2.918329 0.980754 2.729621 6 1 0 1.807154 1.968728 1.616431 7 6 0 -1.415880 -0.020026 -0.509692 8 1 0 -1.410585 0.000174 -1.596319 9 1 0 -1.924799 -0.918677 -0.155966 10 1 0 -1.963255 0.839822 -0.119641 11 8 0 0.991160 0.000987 -0.674757 12 1 0 1.394937 -0.940516 2.566297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.372903 0.000000 3 C 2.392697 1.394073 0.000000 4 C 3.120245 2.393516 1.318710 0.000000 5 H 4.116539 3.363132 2.077582 1.081486 0.000000 6 H 3.125854 2.681382 2.103813 1.081875 1.857417 7 C 1.504188 2.355214 3.676728 4.462576 5.502733 8 H 2.128631 3.286185 4.500530 5.173992 6.197966 9 H 2.137300 2.624850 3.950223 4.963663 5.948978 10 H 2.139493 2.605180 3.943411 4.578972 5.654027 11 O 1.197843 2.272085 2.743500 3.169747 4.032829 12 H 3.069679 2.063085 1.083092 2.122848 2.457371 6 7 8 9 10 6 H 0.000000 7 C 4.343212 0.000000 8 H 4.954877 1.086828 0.000000 9 H 5.040434 1.091648 1.784186 0.000000 10 H 4.301669 1.091374 1.786345 1.759294 0.000000 11 O 3.128481 2.412785 2.572481 3.101249 3.120956 12 H 3.088020 4.267282 5.107173 4.293232 4.654172 11 12 11 O 0.000000 12 H 3.399101 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 6 0 -0.825516 0.194319 -0.062996 2 8 0 0.133604 -0.787714 -0.086697 3 6 0 1.456208 -0.454706 -0.375254 4 6 0 2.250636 0.186250 0.459643 5 1 0 3.279954 0.369224 0.182809 6 1 0 1.904293 0.550840 1.417544 7 6 0 -2.166832 -0.410638 0.249219 8 1 0 -2.917103 0.374675 0.288866 9 1 0 -2.431382 -1.140636 -0.518121 10 1 0 -2.125010 -0.940097 1.202645 11 8 0 -0.604650 1.353231 -0.270284 12 1 0 1.770636 -0.829486 -1.341568 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4412837 2.4571954 2.0906815 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 228.2675408839 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= 4.73D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999995 -0.002985 -0.000288 -0.000397 Ang= -0.35 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) = -306.567445529 A.U. after 9 cycles NFock= 9 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 6 -0.000016371 -0.000205653 0.000069945 2 8 -0.000053798 0.000427065 -0.000064544 3 6 0.000040366 -0.000193148 -0.000001512 4 6 -0.000116004 0.000024907 0.000068387 5 1 0.000008185 -0.000008861 -0.000018847 6 1 -0.000022500 0.000014232 -0.000015261 7 6 -0.000012014 -0.000096422 -0.000008635 8 1 0.000002049 0.000043584 0.000001932 9 1 -0.000007313 0.000021173 0.000002260 10 1 0.000007425 0.000018641 -0.000002451 11 8 0.000056758 0.000001624 0.000046051 12 1 0.000113217 -0.000047141 -0.000077325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427065 RMS 0.000096427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253456 RMS 0.000082248 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 --- -0.00246 0.01036 0.01170 0.02052 0.02857 Eigenvalues --- 0.03165 0.03167 0.07401 0.07490 0.15967 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21802 0.24734 0.25000 0.25000 0.31944 Eigenvalues --- 0.34622 0.34654 0.35182 0.35621 0.35766 Eigenvalues --- 0.35815 0.46616 0.50376 0.62247 1.05911 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D6 1 0.54257 0.52106 0.29697 0.29623 0.27601 D5 D4 D3 D1 A4 1 0.24676 0.24601 0.22579 0.04920 -0.04207 RFO step: Lambda0=2.988428063D-05 Lambda=-4.98865154D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03641401 RMS(Int)= 0.00068755 Iteration 2 RMS(Cart)= 0.00078275 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59441 -0.00011 0.00000 0.00076 0.00076 2.59517 R2 2.84250 0.00001 0.00000 -0.00013 -0.00013 2.84237 R3 2.26359 0.00002 0.00000 -0.00007 -0.00007 2.26352 R4 2.63442 -0.00000 0.00000 0.00001 0.00001 2.63443 R5 2.49200 -0.00005 0.00000 0.00030 0.00030 2.49230 R6 2.04675 0.00002 0.00000 -0.00023 -0.00023 2.04651 R7 2.04371 -0.00000 0.00000 0.00003 0.00003 2.04374 R8 2.04445 0.00002 0.00000 -0.00023 -0.00023 2.04421 R9 2.05381 -0.00000 0.00000 0.00001 0.00001 2.05382 R10 2.06292 -0.00001 0.00000 0.00014 0.00014 2.06305 R11 2.06240 0.00001 0.00000 -0.00010 -0.00010 2.06230 A1 1.91651 0.00006 0.00000 -0.00089 -0.00090 1.91561 A2 2.16548 -0.00011 0.00000 0.00155 0.00154 2.16702 A3 2.20118 0.00005 0.00000 -0.00069 -0.00069 2.20049 A4 2.08921 -0.00025 0.00000 0.00357 0.00357 2.09278 A5 2.16108 -0.00019 0.00000 0.00307 0.00307 2.16415 A6 1.95782 0.00015 0.00000 -0.00283 -0.00283 1.95499 A7 2.16295 0.00004 0.00000 -0.00035 -0.00035 2.16261 A8 2.08695 0.00001 0.00000 -0.00021 -0.00022 2.08674 A9 2.13118 -0.00002 0.00000 0.00054 0.00054 2.13172 A10 2.06498 0.00001 0.00000 -0.00031 -0.00031 2.06468 A11 1.90980 -0.00000 0.00000 0.00012 0.00012 1.90992 A12 1.91680 0.00003 0.00000 -0.00100 -0.00100 1.91580 A13 1.92013 -0.00003 0.00000 0.00094 0.00094 1.92107 A14 1.91935 0.00002 0.00000 -0.00098 -0.00098 1.91838 A15 1.92317 -0.00001 0.00000 0.00093 0.00093 1.92410 A16 1.87438 -0.00000 0.00000 -0.00002 -0.00002 1.87437 D1 3.12718 0.00002 0.00000 -0.00489 -0.00489 3.12229 D2 -0.00807 0.00001 0.00000 0.00021 0.00021 -0.00785 D3 3.11918 -0.00004 0.00000 -0.03117 -0.03117 3.08801 D4 -1.05559 -0.00000 0.00000 -0.03292 -0.03292 -1.08852 D5 1.00396 0.00000 0.00000 -0.03299 -0.03299 0.97097 D6 -0.02892 -0.00002 0.00000 -0.03638 -0.03638 -0.06530 D7 2.07949 0.00001 0.00000 -0.03814 -0.03814 2.04135 D8 -2.14414 0.00002 0.00000 -0.03820 -0.03820 -2.18234 D9 1.27039 0.00022 0.00000 -0.04838 -0.04838 1.22201 D10 -1.92462 0.00024 0.00000 -0.05069 -0.05069 -1.97531 D11 3.09207 0.00003 0.00000 -0.00350 -0.00350 3.08857 D12 -0.06284 0.00002 0.00000 -0.00171 -0.00171 -0.06455 D13 0.01010 0.00001 0.00000 -0.00086 -0.00086 0.00924 D14 3.13838 -0.00001 0.00000 0.00093 0.00093 3.13931 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.085722 0.001800 NO RMS Displacement 0.036471 0.001200 NO Predicted change in Energy= 1.262711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000601 0.010003 0.000953 2 8 0 -0.002556 0.000349 1.374221 3 6 0 1.204864 0.003091 2.071061 4 6 0 2.023843 1.035548 2.123248 5 1 0 2.919588 0.976104 2.726366 6 1 0 1.836964 1.946789 1.571069 7 6 0 -1.414994 -0.022676 -0.509732 8 1 0 -1.409165 0.039972 -1.594742 9 1 0 -1.900520 -0.947862 -0.193270 10 1 0 -1.985127 0.806165 -0.086708 11 8 0 0.991392 0.028770 -0.670117 12 1 0 1.364755 -0.922711 2.609714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373303 0.000000 3 C 2.395525 1.394079 0.000000 4 C 3.107129 2.395615 1.318869 0.000000 5 H 4.109590 3.364420 2.077608 1.081501 0.000000 6 H 3.097264 2.685370 2.104163 1.081751 1.857153 7 C 1.504120 2.354738 3.677610 4.458477 5.500772 8 H 2.128660 3.285553 4.502512 5.157535 6.187602 9 H 2.136567 2.637878 3.959156 4.969989 5.954776 10 H 2.140070 2.591185 3.934074 4.583488 5.656721 11 O 1.197806 2.273337 2.749597 3.143636 4.018890 12 H 3.088654 2.061072 1.082969 2.122692 2.456952 6 7 8 9 10 6 H 0.000000 7 C 4.334023 0.000000 8 H 4.918908 1.086833 0.000000 9 H 5.045858 1.091720 1.783640 0.000000 10 H 4.319447 1.091320 1.786883 1.759297 0.000000 11 O 3.068664 2.412274 2.572495 3.089393 3.131193 12 H 3.088008 4.274109 5.128239 4.303413 4.634804 11 12 11 O 0.000000 12 H 3.435405 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 6 0 -0.822269 0.193968 -0.062963 2 8 0 0.130393 -0.795148 -0.069824 3 6 0 1.457479 -0.480037 -0.357928 4 6 0 2.242836 0.210039 0.446079 5 1 0 3.276707 0.371537 0.172816 6 1 0 1.885523 0.634614 1.374653 7 6 0 -2.169248 -0.399603 0.246386 8 1 0 -2.909459 0.394094 0.304160 9 1 0 -2.447100 -1.111166 -0.533568 10 1 0 -2.129268 -0.947989 1.189070 11 8 0 -0.594549 1.348683 -0.285482 12 1 0 1.784053 -0.915580 -1.294128 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4382947 2.4693882 2.0907244 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 228.3370822144 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= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999944 0.010522 0.000716 0.000902 Ang= 1.21 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) = -306.567428340 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000037974 -0.000650289 0.000017755 2 8 0.000325126 0.000162534 -0.000177286 3 6 -0.000228573 0.000116756 0.000058465 4 6 -0.000108735 0.000071592 0.000080098 5 1 0.000060223 -0.000104661 -0.000123687 6 1 0.000015401 0.000021630 -0.000016410 7 6 -0.000098251 0.000349271 0.000026497 8 1 0.000005265 -0.000048475 -0.000005056 9 1 0.000041736 -0.000043132 0.000012561 10 1 -0.000029284 -0.000040738 -0.000039658 11 8 0.000028842 0.000236011 0.000213125 12 1 0.000026223 -0.000070499 -0.000046404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650289 RMS 0.000163645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000288258 RMS 0.000108250 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 --- -0.00225 0.01072 0.01190 0.02053 0.02894 Eigenvalues --- 0.03165 0.03199 0.07404 0.07491 0.15968 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.21802 0.24764 0.25000 0.25016 0.31946 Eigenvalues --- 0.34622 0.34654 0.35182 0.35621 0.35766 Eigenvalues --- 0.35816 0.46630 0.50389 0.62247 1.05914 Eigenvectors required to have negative eigenvalues: D9 D10 D4 D5 D3 1 0.52994 0.51388 0.31609 0.31540 0.28802 D7 D8 D6 D2 A5 1 0.24129 0.24061 0.21323 0.07269 -0.03752 RFO step: Lambda0=1.159785255D-07 Lambda=-1.02864074D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560873 RMS(Int)= 0.00002435 Iteration 2 RMS(Cart)= 0.00002950 RMS(Int)= 0.00001291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59517 -0.00023 0.00000 -0.00041 -0.00041 2.59476 R2 2.84237 0.00007 0.00000 0.00022 0.00022 2.84259 R3 2.26352 -0.00009 0.00000 -0.00009 -0.00009 2.26344 R4 2.63443 -0.00023 0.00000 -0.00048 -0.00048 2.63395 R5 2.49230 -0.00003 0.00000 -0.00004 -0.00004 2.49226 R6 2.04651 0.00004 0.00000 0.00010 0.00010 2.04662 R7 2.04374 -0.00001 0.00000 -0.00004 -0.00004 2.04371 R8 2.04421 0.00002 0.00000 0.00005 0.00005 2.04427 R9 2.05382 0.00000 0.00000 0.00001 0.00001 2.05382 R10 2.06305 0.00002 0.00000 0.00007 0.00007 2.06312 R11 2.06230 -0.00003 0.00000 -0.00009 -0.00009 2.06220 A1 1.91561 0.00014 0.00000 0.00056 0.00051 1.91612 A2 2.16702 -0.00029 0.00000 -0.00100 -0.00105 2.16597 A3 2.20049 0.00015 0.00000 0.00064 0.00059 2.20107 A4 2.09278 -0.00018 0.00000 -0.00055 -0.00055 2.09222 A5 2.16415 0.00003 0.00000 0.00033 0.00032 2.16447 A6 1.95499 -0.00003 0.00000 -0.00023 -0.00023 1.95476 A7 2.16261 0.00001 0.00000 0.00014 0.00013 2.16274 A8 2.08674 -0.00008 0.00000 -0.00051 -0.00051 2.08622 A9 2.13172 0.00005 0.00000 0.00035 0.00035 2.13207 A10 2.06468 0.00002 0.00000 0.00011 0.00011 2.06478 A11 1.90992 -0.00001 0.00000 -0.00009 -0.00009 1.90983 A12 1.91580 -0.00011 0.00000 -0.00084 -0.00084 1.91496 A13 1.92107 0.00011 0.00000 0.00092 0.00092 1.92199 A14 1.91838 0.00000 0.00000 -0.00037 -0.00037 1.91800 A15 1.92410 -0.00001 0.00000 0.00027 0.00027 1.92437 A16 1.87437 0.00001 0.00000 0.00010 0.00010 1.87447 D1 3.12229 0.00007 0.00000 0.00693 0.00693 3.12922 D2 -0.00785 -0.00012 0.00000 -0.01018 -0.01017 -0.01802 D3 3.08801 -0.00004 0.00000 -0.01010 -0.01010 3.07791 D4 -1.08852 -0.00011 0.00000 -0.01114 -0.01114 -1.09966 D5 0.97097 -0.00010 0.00000 -0.01097 -0.01097 0.96000 D6 -0.06530 0.00015 0.00000 0.00741 0.00741 -0.05789 D7 2.04135 0.00008 0.00000 0.00637 0.00637 2.04773 D8 -2.18234 0.00009 0.00000 0.00654 0.00654 -2.17580 D9 1.22201 -0.00004 0.00000 -0.00320 -0.00320 1.21881 D10 -1.97531 0.00011 0.00000 0.00135 0.00135 -1.97397 D11 3.08857 0.00023 0.00000 0.00695 0.00695 3.09552 D12 -0.06455 0.00007 0.00000 0.00215 0.00215 -0.06240 D13 0.00924 0.00006 0.00000 0.00188 0.00188 0.01112 D14 3.13931 -0.00009 0.00000 -0.00292 -0.00292 3.13639 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.014373 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-5.085150D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000361 0.003575 0.003271 2 8 0 -0.003952 -0.002238 1.376341 3 6 0 1.202791 0.003849 2.073822 4 6 0 2.022455 1.035975 2.121041 5 1 0 2.920830 0.976277 2.720175 6 1 0 1.835955 1.945244 1.565437 7 6 0 -1.414179 -0.022351 -0.509730 8 1 0 -1.406505 0.047578 -1.594288 9 1 0 -1.901248 -0.949268 -0.200666 10 1 0 -1.984026 0.804112 -0.081825 11 8 0 0.992872 0.031699 -0.665551 12 1 0 1.363810 -0.920912 2.614035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373087 0.000000 3 C 2.394735 1.393824 0.000000 4 C 3.105250 2.395577 1.318850 0.000000 5 H 4.106223 3.364183 2.077269 1.081482 0.000000 6 H 3.095560 2.685834 2.104370 1.081780 1.857222 7 C 1.504236 2.355082 3.677494 4.455498 5.497440 8 H 2.128702 3.285464 4.501707 5.151540 6.180849 9 H 2.136088 2.642640 3.964440 4.972620 5.957472 10 H 2.140801 2.587884 3.929763 4.578020 5.651412 11 O 1.197759 2.272473 2.747546 3.135874 4.009038 12 H 3.087350 2.060734 1.083023 2.122796 2.456603 6 7 8 9 10 6 H 0.000000 7 C 4.329102 0.000000 8 H 4.909027 1.086837 0.000000 9 H 5.046187 1.091756 1.783439 0.000000 10 H 4.313689 1.091270 1.787014 1.759351 0.000000 11 O 3.057736 2.412695 2.572900 3.091010 3.130381 12 H 3.088257 4.275809 5.130556 4.310911 4.631563 11 12 11 O 0.000000 12 H 3.435222 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 6 0 -0.822186 0.192727 -0.069404 2 8 0 0.129429 -0.797119 -0.069129 3 6 0 1.457190 -0.483821 -0.354860 4 6 0 2.239852 0.212370 0.446466 5 1 0 3.272799 0.377162 0.171752 6 1 0 1.880312 0.642346 1.371722 7 6 0 -2.169452 -0.396084 0.248244 8 1 0 -2.906456 0.400282 0.310213 9 1 0 -2.454174 -1.105956 -0.530823 10 1 0 -2.126480 -0.945295 1.190259 11 8 0 -0.589930 1.347481 -0.286723 12 1 0 1.785580 -0.922580 -1.288985 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4352938 2.4730051 2.0929397 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 228.3921032454 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= 4.72D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001357 0.000159 0.000382 Ang= 0.16 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) = -306.567420192 A.U. after 9 cycles NFock= 9 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 6 -0.000020248 0.001935060 0.000047558 2 8 -0.000004721 -0.000406987 0.000077995 3 6 -0.000008903 -0.000149171 -0.000078458 4 6 -0.000011005 0.000023515 -0.000048811 5 1 -0.000029275 0.000001855 0.000055573 6 1 0.000003174 -0.000008745 0.000016785 7 6 0.000011211 -0.000571222 0.000011976 8 1 0.000013819 -0.000075457 -0.000005698 9 1 -0.000135247 -0.000030708 -0.000047285 10 1 0.000146939 -0.000021764 0.000036415 11 8 -0.000000275 -0.000702493 -0.000092970 12 1 0.000034532 0.000006118 0.000026919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001935060 RMS 0.000366522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000415579 RMS 0.000171414 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 --- -0.00287 0.01143 0.02020 0.02849 0.03129 Eigenvalues --- 0.03165 0.04893 0.07421 0.07490 0.15972 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16483 Eigenvalues --- 0.21803 0.24839 0.25000 0.25075 0.31948 Eigenvalues --- 0.34632 0.34683 0.35182 0.35622 0.35767 Eigenvalues --- 0.35816 0.46631 0.50400 0.62247 1.05918 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.52339 0.50030 0.29881 0.29736 0.27510 D5 D6 D3 D1 D2 1 0.27364 0.27051 0.24679 0.06847 0.04539 RFO step: Lambda0=5.052743599D-07 Lambda=-2.07658803D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00594767 RMS(Int)= 0.00001906 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000897 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59476 0.00005 0.00000 0.00009 0.00009 2.59484 R2 2.84259 -0.00002 0.00000 -0.00001 -0.00001 2.84259 R3 2.26344 0.00004 0.00000 -0.00001 -0.00001 2.26342 R4 2.63395 -0.00002 0.00000 -0.00008 -0.00008 2.63386 R5 2.49226 -0.00001 0.00000 0.00004 0.00004 2.49230 R6 2.04662 0.00001 0.00000 -0.00001 -0.00001 2.04661 R7 2.04371 0.00001 0.00000 0.00000 0.00000 2.04371 R8 2.04427 -0.00002 0.00000 -0.00004 -0.00004 2.04423 R9 2.05382 0.00000 0.00000 0.00000 0.00000 2.05383 R10 2.06312 0.00007 0.00000 0.00009 0.00009 2.06321 R11 2.06220 -0.00008 0.00000 -0.00010 -0.00010 2.06210 A1 1.91612 -0.00005 0.00000 -0.00009 -0.00012 1.91600 A2 2.16597 0.00012 0.00000 0.00024 0.00020 2.16618 A3 2.20107 -0.00007 0.00000 -0.00007 -0.00010 2.20097 A4 2.09222 0.00009 0.00000 0.00056 0.00056 2.09278 A5 2.16447 -0.00003 0.00000 0.00047 0.00047 2.16494 A6 1.95476 0.00005 0.00000 -0.00035 -0.00035 1.95440 A7 2.16274 -0.00003 0.00000 -0.00010 -0.00010 2.16264 A8 2.08622 -0.00003 0.00000 -0.00017 -0.00017 2.08606 A9 2.13207 0.00002 0.00000 0.00017 0.00017 2.13224 A10 2.06478 0.00001 0.00000 -0.00001 -0.00001 2.06478 A11 1.90983 -0.00002 0.00000 -0.00003 -0.00003 1.90980 A12 1.91496 0.00022 0.00000 0.00016 0.00016 1.91512 A13 1.92199 -0.00022 0.00000 -0.00015 -0.00015 1.92184 A14 1.91800 -0.00008 0.00000 -0.00033 -0.00033 1.91767 A15 1.92437 0.00009 0.00000 0.00031 0.00031 1.92468 A16 1.87447 0.00001 0.00000 0.00004 0.00004 1.87450 D1 3.12922 -0.00042 0.00000 -0.00886 -0.00886 3.12035 D2 -0.01802 0.00028 0.00000 0.00549 0.00549 -0.01253 D3 3.07791 0.00036 0.00000 0.00424 0.00424 3.08215 D4 -1.09966 0.00038 0.00000 0.00391 0.00391 -1.09575 D5 0.96000 0.00039 0.00000 0.00396 0.00396 0.96396 D6 -0.05789 -0.00036 0.00000 -0.01048 -0.01048 -0.06837 D7 2.04773 -0.00033 0.00000 -0.01081 -0.01081 2.03692 D8 -2.17580 -0.00032 0.00000 -0.01075 -0.01075 -2.18655 D9 1.21881 0.00007 0.00000 -0.00676 -0.00676 1.21205 D10 -1.97397 0.00001 0.00000 -0.00645 -0.00645 -1.98042 D11 3.09552 -0.00009 0.00000 0.00034 0.00034 3.09585 D12 -0.06240 -0.00003 0.00000 0.00010 0.00010 -0.06230 D13 0.01112 -0.00002 0.00000 -0.00000 -0.00000 0.01112 D14 3.13639 0.00004 0.00000 -0.00024 -0.00024 3.13615 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000171 0.000300 YES Maximum Displacement 0.017138 0.001800 NO RMS Displacement 0.005948 0.001200 NO Predicted change in Energy=-1.013015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001155 0.012644 0.003272 2 8 0 -0.004987 0.001844 1.376357 3 6 0 1.201210 0.005096 2.074714 4 6 0 2.024974 1.034036 2.120625 5 1 0 2.922674 0.971649 2.720501 6 1 0 1.842743 1.943023 1.563188 7 6 0 -1.414649 -0.023623 -0.509986 8 1 0 -1.407232 0.045955 -1.594570 9 1 0 -1.895174 -0.954038 -0.201017 10 1 0 -1.990413 0.798735 -0.082222 11 8 0 0.992181 0.037509 -0.665513 12 1 0 1.358272 -0.919292 2.616716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373132 0.000000 3 C 2.395122 1.393780 0.000000 4 C 3.103486 2.395850 1.318868 0.000000 5 H 4.105095 3.364290 2.077187 1.081485 0.000000 6 H 3.091870 2.686482 2.104468 1.081759 1.857200 7 C 1.504232 2.355013 3.677528 4.457551 5.498999 8 H 2.128676 3.285520 4.502142 5.153544 6.182624 9 H 2.136239 2.640952 3.960617 4.970918 5.954427 10 H 2.140653 2.589287 3.933026 4.585983 5.658938 11 O 1.197752 2.272630 2.748379 3.134054 4.008056 12 H 3.089763 2.060451 1.083018 2.122755 2.456377 6 7 8 9 10 6 H 0.000000 7 C 4.333168 0.000000 8 H 4.912499 1.086839 0.000000 9 H 5.047515 1.091805 1.783273 0.000000 10 H 4.325489 1.091219 1.787169 1.759373 0.000000 11 O 3.053121 2.412624 2.573014 3.088000 3.132980 12 H 3.088282 4.274059 5.129780 4.304154 4.631369 11 12 11 O 0.000000 12 H 3.438389 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 6 0 -0.821280 0.193646 -0.063811 2 8 0 0.129003 -0.797541 -0.064614 3 6 0 1.456778 -0.487057 -0.353118 4 6 0 2.240573 0.214542 0.442394 5 1 0 3.273323 0.376684 0.165364 6 1 0 1.882256 0.651679 1.364740 7 6 0 -2.170661 -0.395145 0.244752 8 1 0 -2.907708 0.401429 0.303486 9 1 0 -2.451234 -1.103513 -0.537253 10 1 0 -2.133377 -0.946005 1.185986 11 8 0 -0.588986 1.347109 -0.287800 12 1 0 1.784150 -0.932737 -1.284314 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4438618 2.4736310 2.0916748 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 228.3925044306 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= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001122 0.000056 0.000174 Ang= 0.13 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) = -306.567429703 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026353 -0.000124053 0.000026914 2 8 -0.000008755 0.000034958 0.000093217 3 6 -0.000023496 -0.000024061 -0.000129873 4 6 0.000028844 0.000003473 -0.000037122 5 1 -0.000025037 0.000006543 0.000050020 6 1 -0.000001309 -0.000003908 0.000020458 7 6 0.000000083 0.000075911 0.000016204 8 1 0.000002730 -0.000017197 -0.000004818 9 1 0.000016348 -0.000008831 0.000012781 10 1 0.000002320 -0.000004066 -0.000015963 11 8 -0.000015003 0.000052571 -0.000059881 12 1 -0.000003077 0.000008659 0.000028064 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129873 RMS 0.000042559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086628 RMS 0.000030801 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 --- -0.00478 0.01147 0.01992 0.02963 0.03163 Eigenvalues --- 0.03494 0.04909 0.07422 0.07489 0.15973 Eigenvalues --- 0.15999 0.16000 0.16001 0.16008 0.16520 Eigenvalues --- 0.21840 0.24865 0.25001 0.25201 0.31954 Eigenvalues --- 0.34632 0.34682 0.35182 0.35622 0.35769 Eigenvalues --- 0.35816 0.46653 0.50410 0.62248 1.05921 Eigenvectors required to have negative eigenvalues: D10 D9 D4 D5 D7 1 0.53434 0.48178 0.29262 0.28906 0.28449 D8 D3 D6 D2 D1 1 0.28093 0.25311 0.24498 0.08614 0.07845 RFO step: Lambda0=7.254565268D-09 Lambda=-4.66249097D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091789 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59484 0.00002 0.00000 0.00005 0.00005 2.59489 R2 2.84259 -0.00002 0.00000 -0.00007 -0.00007 2.84251 R3 2.26342 0.00002 0.00000 0.00002 0.00002 2.26344 R4 2.63386 -0.00006 0.00000 -0.00012 -0.00012 2.63374 R5 2.49230 0.00001 0.00000 0.00001 0.00001 2.49231 R6 2.04661 0.00001 0.00000 0.00002 0.00002 2.04662 R7 2.04371 0.00001 0.00000 0.00002 0.00002 2.04373 R8 2.04423 -0.00001 0.00000 -0.00004 -0.00004 2.04419 R9 2.05383 0.00000 0.00000 0.00001 0.00001 2.05384 R10 2.06321 0.00000 0.00000 0.00002 0.00002 2.06323 R11 2.06210 -0.00001 0.00000 -0.00004 -0.00004 2.06207 A1 1.91600 -0.00004 0.00000 -0.00017 -0.00017 1.91583 A2 2.16618 0.00009 0.00000 0.00034 0.00034 2.16652 A3 2.20097 -0.00004 0.00000 -0.00017 -0.00017 2.20081 A4 2.09278 0.00005 0.00000 0.00021 0.00021 2.09299 A5 2.16494 0.00005 0.00000 0.00021 0.00021 2.16515 A6 1.95440 -0.00001 0.00000 -0.00009 -0.00009 1.95431 A7 2.16264 -0.00004 0.00000 -0.00021 -0.00021 2.16244 A8 2.08606 -0.00002 0.00000 -0.00014 -0.00014 2.08591 A9 2.13224 0.00002 0.00000 0.00012 0.00012 2.13236 A10 2.06478 0.00001 0.00000 0.00005 0.00004 2.06482 A11 1.90980 -0.00000 0.00000 -0.00001 -0.00001 1.90978 A12 1.91512 -0.00004 0.00000 -0.00024 -0.00024 1.91488 A13 1.92184 0.00002 0.00000 0.00015 0.00015 1.92199 A14 1.91767 0.00001 0.00000 -0.00006 -0.00006 1.91761 A15 1.92468 0.00000 0.00000 0.00009 0.00009 1.92477 A16 1.87450 0.00001 0.00000 0.00008 0.00008 1.87458 D1 3.12035 0.00001 0.00000 -0.00014 -0.00013 3.12022 D2 -0.01253 -0.00002 0.00000 -0.00088 -0.00088 -0.01341 D3 3.08215 0.00000 0.00000 -0.00037 -0.00037 3.08177 D4 -1.09575 -0.00001 0.00000 -0.00061 -0.00061 -1.09636 D5 0.96396 -0.00001 0.00000 -0.00057 -0.00057 0.96339 D6 -0.06837 0.00003 0.00000 0.00039 0.00039 -0.06797 D7 2.03692 0.00002 0.00000 0.00016 0.00016 2.03708 D8 -2.18655 0.00002 0.00000 0.00020 0.00020 -2.18635 D9 1.21205 0.00004 0.00000 0.00033 0.00033 1.21239 D10 -1.98042 -0.00002 0.00000 -0.00147 -0.00147 -1.98189 D11 3.09585 -0.00008 0.00000 -0.00235 -0.00235 3.09350 D12 -0.06230 -0.00002 0.00000 -0.00064 -0.00064 -0.06294 D13 0.01112 -0.00002 0.00000 -0.00034 -0.00034 0.01078 D14 3.13615 0.00005 0.00000 0.00137 0.00137 3.13752 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003038 0.001800 NO RMS Displacement 0.000918 0.001200 YES Predicted change in Energy=-2.294972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001131 0.012565 0.002783 2 8 0 -0.004650 0.001930 1.375896 3 6 0 1.201508 0.005043 2.074193 4 6 0 2.025470 1.033819 2.120423 5 1 0 2.921993 0.971766 2.722109 6 1 0 1.843848 1.942806 1.562827 7 6 0 -1.414795 -0.023700 -0.509896 8 1 0 -1.407810 0.046125 -1.594473 9 1 0 -1.894828 -0.954412 -0.201024 10 1 0 -1.990626 0.798334 -0.081649 11 8 0 0.991818 0.038041 -0.666571 12 1 0 1.357645 -0.918778 2.617448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373159 0.000000 3 C 2.395233 1.393717 0.000000 4 C 3.103945 2.395935 1.318875 0.000000 5 H 4.106027 3.364239 2.077117 1.081494 0.000000 6 H 3.092494 2.686799 2.104525 1.081738 1.857216 7 C 1.504194 2.354863 3.677416 4.457841 5.499503 8 H 2.128637 3.285408 4.502148 5.153969 6.183597 9 H 2.136040 2.640840 3.960361 4.971007 5.954546 10 H 2.140712 2.588976 3.932771 4.586240 5.659060 11 O 1.197762 2.272868 2.748973 3.134860 4.010059 12 H 3.090331 2.060340 1.083027 2.122654 2.456073 6 7 8 9 10 6 H 0.000000 7 C 4.333830 0.000000 8 H 4.913168 1.086844 0.000000 9 H 5.048043 1.091814 1.783245 0.000000 10 H 4.326350 1.091200 1.787213 1.759416 0.000000 11 O 3.053572 2.412498 2.572796 3.087786 3.132914 12 H 3.088249 4.274093 5.130210 4.303908 4.630822 11 12 11 O 0.000000 12 H 3.440075 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 6 0 -0.821433 0.193648 -0.063999 2 8 0 0.129145 -0.797294 -0.064392 3 6 0 1.456825 -0.486869 -0.353096 4 6 0 2.240916 0.214877 0.442005 5 1 0 3.274161 0.374927 0.165567 6 1 0 1.882885 0.652815 1.364058 7 6 0 -2.170518 -0.395615 0.244773 8 1 0 -2.907842 0.400705 0.303591 9 1 0 -2.450831 -1.103886 -0.537426 10 1 0 -2.133001 -0.946628 1.185885 11 8 0 -0.589728 1.347304 -0.287660 12 1 0 1.784548 -0.934255 -1.283360 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4437690 2.4733093 2.0912662 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 228.3854880677 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= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000028 -0.000068 Ang= 0.01 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) = -306.567429873 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014662 0.000006629 -0.000002834 2 8 0.000050661 -0.000021126 -0.000011568 3 6 -0.000047935 0.000010310 0.000003753 4 6 -0.000001085 0.000018717 0.000012941 5 1 0.000006503 -0.000012266 -0.000009607 6 1 0.000004558 -0.000001625 -0.000001993 7 6 -0.000009555 0.000007192 -0.000003821 8 1 -0.000001151 -0.000012013 -0.000000659 9 1 -0.000005976 -0.000000513 0.000007491 10 1 0.000004764 0.000001399 -0.000009406 11 8 0.000003406 0.000008912 0.000021547 12 1 0.000010471 -0.000005615 -0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050661 RMS 0.000014816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032296 RMS 0.000011233 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 --- -0.00168 0.01109 0.01881 0.02970 0.03163 Eigenvalues --- 0.04129 0.04957 0.07390 0.07486 0.15939 Eigenvalues --- 0.15974 0.16000 0.16000 0.16008 0.16536 Eigenvalues --- 0.21744 0.24857 0.25002 0.25564 0.31980 Eigenvalues --- 0.34632 0.34678 0.35182 0.35621 0.35769 Eigenvalues --- 0.35816 0.46602 0.50430 0.62248 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 -0.56612 -0.55926 -0.26018 -0.25578 -0.24290 D5 D6 D3 D1 D2 1 -0.23850 -0.21661 -0.19933 -0.10504 -0.08808 RFO step: Lambda0=1.515054787D-07 Lambda=-4.93149606D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402942 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000855 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59489 -0.00001 0.00000 0.00003 0.00003 2.59492 R2 2.84251 0.00001 0.00000 0.00005 0.00005 2.84257 R3 2.26344 -0.00001 0.00000 -0.00002 -0.00002 2.26342 R4 2.63374 -0.00002 0.00000 -0.00021 -0.00021 2.63353 R5 2.49231 0.00001 0.00000 0.00007 0.00007 2.49238 R6 2.04662 0.00000 0.00000 0.00001 0.00001 2.04664 R7 2.04373 0.00000 0.00000 0.00002 0.00002 2.04374 R8 2.04419 -0.00000 0.00000 -0.00005 -0.00005 2.04414 R9 2.05384 -0.00000 0.00000 0.00001 0.00001 2.05385 R10 2.06323 0.00001 0.00000 0.00006 0.00006 2.06329 R11 2.06207 -0.00001 0.00000 -0.00007 -0.00007 2.06199 A1 1.91583 0.00002 0.00000 0.00001 0.00001 1.91584 A2 2.16652 -0.00003 0.00000 0.00000 0.00000 2.16652 A3 2.20081 0.00001 0.00000 -0.00002 -0.00002 2.20079 A4 2.09299 0.00001 0.00000 0.00051 0.00051 2.09350 A5 2.16515 0.00002 0.00000 0.00066 0.00066 2.16581 A6 1.95431 -0.00000 0.00000 -0.00036 -0.00036 1.95395 A7 2.16244 -0.00001 0.00000 -0.00027 -0.00027 2.16216 A8 2.08591 -0.00001 0.00000 -0.00031 -0.00031 2.08561 A9 2.13236 0.00001 0.00000 0.00026 0.00026 2.13262 A10 2.06482 0.00000 0.00000 0.00004 0.00004 2.06486 A11 1.90978 0.00000 0.00000 0.00001 0.00001 1.90980 A12 1.91488 0.00000 0.00000 -0.00026 -0.00026 1.91462 A13 1.92199 0.00000 0.00000 0.00024 0.00024 1.92223 A14 1.91761 -0.00000 0.00000 -0.00024 -0.00024 1.91736 A15 1.92477 -0.00000 0.00000 0.00019 0.00019 1.92497 A16 1.87458 -0.00000 0.00000 0.00005 0.00005 1.87463 D1 3.12022 -0.00001 0.00000 -0.00127 -0.00127 3.11895 D2 -0.01341 0.00000 0.00000 -0.00098 -0.00098 -0.01439 D3 3.08177 0.00001 0.00000 -0.00140 -0.00140 3.08038 D4 -1.09636 0.00001 0.00000 -0.00185 -0.00185 -1.09821 D5 0.96339 0.00001 0.00000 -0.00180 -0.00180 0.96160 D6 -0.06797 0.00001 0.00000 -0.00169 -0.00169 -0.06967 D7 2.03708 0.00000 0.00000 -0.00214 -0.00214 2.03493 D8 -2.18635 0.00001 0.00000 -0.00209 -0.00209 -2.18845 D9 1.21239 -0.00000 0.00000 -0.00598 -0.00598 1.20640 D10 -1.98189 0.00001 0.00000 -0.00560 -0.00560 -1.98749 D11 3.09350 0.00002 0.00000 0.00055 0.00055 3.09405 D12 -0.06294 0.00000 0.00000 0.00007 0.00007 -0.06287 D13 0.01078 0.00000 0.00000 0.00012 0.00012 0.01090 D14 3.13752 -0.00001 0.00000 -0.00036 -0.00036 3.13716 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009982 0.001800 NO RMS Displacement 0.004031 0.001200 NO Predicted change in Energy= 5.110205D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001384 0.014741 0.003178 2 8 0 -0.005272 0.002133 1.376290 3 6 0 1.200232 0.005663 2.075494 4 6 0 2.026592 1.032678 2.119052 5 1 0 2.922529 0.970081 2.721569 6 1 0 1.847900 1.940282 1.558318 7 6 0 -1.414827 -0.024259 -0.509987 8 1 0 -1.407779 0.048560 -1.594370 9 1 0 -1.891844 -0.957526 -0.204047 10 1 0 -1.993471 0.794558 -0.079474 11 8 0 0.991687 0.043323 -0.665851 12 1 0 1.354079 -0.916695 2.621892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373175 0.000000 3 C 2.395507 1.393606 0.000000 4 C 3.102548 2.396287 1.318912 0.000000 5 H 4.105069 3.364330 2.076974 1.081502 0.000000 6 H 3.089663 2.687713 2.104685 1.081712 1.857222 7 C 1.504221 2.354906 3.677518 4.457839 5.499484 8 H 2.128674 3.285423 4.502384 5.152951 6.182888 9 H 2.135905 2.641508 3.960426 4.971102 5.954250 10 H 2.140878 2.588459 3.932681 4.588151 5.660716 11 O 1.197751 2.272875 2.749523 3.131380 4.007698 12 H 3.092332 2.060001 1.083034 2.122539 2.455583 6 7 8 9 10 6 H 0.000000 7 C 4.333901 0.000000 8 H 4.910957 1.086848 0.000000 9 H 5.048655 1.091849 1.783123 0.000000 10 H 4.330263 1.091161 1.787304 1.759445 0.000000 11 O 3.046060 2.412504 2.572861 3.087024 3.133586 12 H 3.088263 4.274570 5.131904 4.303907 4.629455 11 12 11 O 0.000000 12 H 3.444157 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 6 0 -0.821072 0.193614 -0.063885 2 8 0 0.128664 -0.798155 -0.061859 3 6 0 1.456786 -0.490193 -0.350632 4 6 0 2.240232 0.217651 0.439746 5 1 0 3.273707 0.375288 0.162751 6 1 0 1.881549 0.663223 1.357849 7 6 0 -2.171085 -0.394110 0.243892 8 1 0 -2.907545 0.403051 0.302202 9 1 0 -2.451618 -1.101663 -0.538926 10 1 0 -2.135039 -0.945577 1.184751 11 8 0 -0.588145 1.346742 -0.288935 12 1 0 1.785627 -0.944795 -1.277003 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4456123 2.4747913 2.0910356 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 228.3957532742 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= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.001356 0.000092 0.000156 Ang= 0.16 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) = -306.567429859 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002344 0.000017386 -0.000011791 2 8 0.000001459 -0.000053565 0.000002034 3 6 0.000000409 0.000023268 0.000006120 4 6 0.000005656 -0.000006869 -0.000002728 5 1 -0.000000930 0.000002075 -0.000003319 6 1 0.000001641 0.000001202 -0.000001413 7 6 0.000008747 -0.000034799 0.000000468 8 1 0.000002191 0.000002216 0.000002210 9 1 -0.000006670 0.000014804 0.000010162 10 1 0.000000424 0.000015598 -0.000004126 11 8 -0.000003535 0.000015314 0.000000902 12 1 -0.000011734 0.000003371 0.000001480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053565 RMS 0.000013270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022033 RMS 0.000008073 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 --- -0.00331 0.01115 0.01887 0.02970 0.03163 Eigenvalues --- 0.04106 0.04952 0.07393 0.07486 0.15898 Eigenvalues --- 0.15974 0.16000 0.16000 0.16007 0.16538 Eigenvalues --- 0.21664 0.24845 0.25002 0.25570 0.31979 Eigenvalues --- 0.34631 0.34674 0.35182 0.35620 0.35768 Eigenvalues --- 0.35816 0.46530 0.50430 0.62243 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.65474 0.64706 0.16200 0.15933 0.15280 D5 D6 D3 D1 D2 1 0.15014 0.13723 0.12803 0.07056 0.06148 RFO step: Lambda0=1.064121717D-07 Lambda=-9.76560709D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00235253 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000304 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59492 0.00000 0.00000 -0.00003 -0.00003 2.59490 R2 2.84257 -0.00001 0.00000 -0.00002 -0.00002 2.84255 R3 2.26342 -0.00000 0.00000 0.00001 0.00001 2.26343 R4 2.63353 -0.00000 0.00000 0.00010 0.00010 2.63363 R5 2.49238 0.00000 0.00000 -0.00003 -0.00003 2.49235 R6 2.04664 -0.00000 0.00000 -0.00001 -0.00001 2.04663 R7 2.04374 -0.00000 0.00000 -0.00001 -0.00001 2.04373 R8 2.04414 0.00000 0.00000 0.00003 0.00003 2.04417 R9 2.05385 -0.00000 0.00000 -0.00001 -0.00001 2.05384 R10 2.06329 -0.00001 0.00000 -0.00004 -0.00004 2.06325 R11 2.06199 0.00001 0.00000 0.00005 0.00005 2.06204 A1 1.91584 -0.00001 0.00000 0.00002 0.00002 1.91586 A2 2.16652 0.00001 0.00000 -0.00006 -0.00006 2.16646 A3 2.20079 0.00000 0.00000 0.00004 0.00004 2.20083 A4 2.09350 0.00001 0.00000 -0.00030 -0.00030 2.09320 A5 2.16581 0.00001 0.00000 -0.00035 -0.00035 2.16546 A6 1.95395 -0.00001 0.00000 0.00020 0.00020 1.95415 A7 2.16216 0.00001 0.00000 0.00014 0.00014 2.16231 A8 2.08561 0.00000 0.00000 0.00015 0.00015 2.08576 A9 2.13262 0.00000 0.00000 -0.00013 -0.00013 2.13249 A10 2.06486 -0.00000 0.00000 -0.00002 -0.00002 2.06484 A11 1.90980 -0.00000 0.00000 -0.00001 -0.00001 1.90979 A12 1.91462 0.00001 0.00000 0.00020 0.00020 1.91482 A13 1.92223 -0.00001 0.00000 -0.00017 -0.00017 1.92206 A14 1.91736 0.00001 0.00000 0.00017 0.00017 1.91753 A15 1.92497 -0.00000 0.00000 -0.00014 -0.00014 1.92482 A16 1.87463 -0.00000 0.00000 -0.00004 -0.00004 1.87460 D1 3.11895 0.00001 0.00000 0.00072 0.00072 3.11966 D2 -0.01439 0.00000 0.00000 0.00058 0.00058 -0.01381 D3 3.08038 -0.00000 0.00000 0.00159 0.00159 3.08196 D4 -1.09821 0.00001 0.00000 0.00191 0.00191 -1.09630 D5 0.96160 0.00001 0.00000 0.00188 0.00188 0.96348 D6 -0.06967 0.00000 0.00000 0.00172 0.00172 -0.06794 D7 2.03493 0.00002 0.00000 0.00205 0.00205 2.03698 D8 -2.18845 0.00001 0.00000 0.00202 0.00202 -2.18643 D9 1.20640 -0.00002 0.00000 0.00298 0.00298 1.20938 D10 -1.98749 -0.00002 0.00000 0.00294 0.00294 -1.98455 D11 3.09405 0.00000 0.00000 -0.00011 -0.00011 3.09394 D12 -0.06287 -0.00000 0.00000 0.00001 0.00001 -0.06286 D13 0.01090 -0.00000 0.00000 -0.00006 -0.00006 0.01084 D14 3.13716 -0.00000 0.00000 0.00006 0.00006 3.13722 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004822 0.001800 NO RMS Displacement 0.002352 0.001200 NO Predicted change in Energy= 4.379763D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001248 0.013701 0.003009 2 8 0 -0.004938 0.001813 1.376112 3 6 0 1.200926 0.005214 2.074800 4 6 0 2.025895 1.033261 2.119820 5 1 0 2.922249 0.970946 2.721735 6 1 0 1.845508 1.941637 1.560849 7 6 0 -1.414794 -0.023970 -0.509944 8 1 0 -1.407717 0.046657 -1.594468 9 1 0 -1.893616 -0.955597 -0.201909 10 1 0 -1.991812 0.796929 -0.081150 11 8 0 0.991793 0.040947 -0.666129 12 1 0 1.356196 -0.917999 2.619340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373159 0.000000 3 C 2.395332 1.393659 0.000000 4 C 3.103176 2.396095 1.318894 0.000000 5 H 4.105438 3.364275 2.077045 1.081497 0.000000 6 H 3.091005 2.687229 2.104606 1.081728 1.857220 7 C 1.504212 2.354902 3.677464 4.457773 5.499413 8 H 2.128655 3.285444 4.502251 5.153544 6.183245 9 H 2.136022 2.640812 3.960146 4.970769 5.954143 10 H 2.140765 2.589110 3.933003 4.587166 5.659897 11 O 1.197755 2.272829 2.749128 3.132980 4.008638 12 H 3.091263 2.060184 1.083031 2.122601 2.455834 6 7 8 9 10 6 H 0.000000 7 C 4.333747 0.000000 8 H 4.912275 1.086845 0.000000 9 H 5.048003 1.091827 1.783209 0.000000 10 H 4.327995 1.091186 1.787234 1.759425 0.000000 11 O 3.049735 2.412524 2.572838 3.087748 3.132987 12 H 3.088260 4.274353 5.130883 4.303735 4.630635 11 12 11 O 0.000000 12 H 3.441900 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 6 0 -0.821235 0.193623 -0.063960 2 8 0 0.128883 -0.797761 -0.063182 3 6 0 1.456785 -0.488537 -0.351873 4 6 0 2.240505 0.216227 0.440952 5 1 0 3.273832 0.375241 0.164211 6 1 0 1.882106 0.657885 1.361073 7 6 0 -2.170814 -0.394794 0.244351 8 1 0 -2.907819 0.401903 0.302047 9 1 0 -2.450918 -1.103447 -0.537595 10 1 0 -2.134232 -0.945195 1.185843 11 8 0 -0.588820 1.346991 -0.288332 12 1 0 1.785072 -0.939344 -1.280289 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4446812 2.4741147 2.0912325 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 228.3922175858 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= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000643 -0.000038 -0.000070 Ang= -0.07 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) = -306.567429892 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000964 0.000002479 -0.000004183 2 8 0.000015681 -0.000034414 0.000004738 3 6 -0.000017604 0.000016897 -0.000001522 4 6 0.000003988 0.000003922 0.000002790 5 1 0.000001588 -0.000003085 -0.000002384 6 1 0.000002541 -0.000001082 0.000000760 7 6 0.000001632 -0.000011052 -0.000000586 8 1 0.000000561 -0.000004059 0.000000056 9 1 -0.000004316 0.000007118 0.000009215 10 1 0.000003159 0.000008341 -0.000006778 11 8 -0.000003334 0.000014710 -0.000002401 12 1 -0.000002930 0.000000226 0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034414 RMS 0.000008825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018381 RMS 0.000006676 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 --- -0.00302 0.00200 0.01888 0.02969 0.03163 Eigenvalues --- 0.04145 0.04937 0.07399 0.07486 0.15859 Eigenvalues --- 0.15972 0.16000 0.16000 0.16008 0.16541 Eigenvalues --- 0.21513 0.24818 0.25002 0.25563 0.31979 Eigenvalues --- 0.34631 0.34672 0.35182 0.35619 0.35767 Eigenvalues --- 0.35816 0.46437 0.50429 0.62237 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.66946 0.66941 0.12928 0.12635 0.12325 D5 D6 D3 D1 D2 1 0.12032 0.10405 0.09802 0.07724 0.07128 RFO step: Lambda0=6.866002582D-09 Lambda=-3.01932176D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00194152 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000275 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59490 0.00001 0.00000 0.00001 0.00001 2.59491 R2 2.84255 -0.00000 0.00000 -0.00002 -0.00002 2.84253 R3 2.26343 -0.00000 0.00000 0.00000 0.00000 2.26343 R4 2.63363 -0.00001 0.00000 -0.00003 -0.00003 2.63360 R5 2.49235 0.00000 0.00000 0.00001 0.00001 2.49236 R6 2.04663 -0.00000 0.00000 -0.00000 -0.00000 2.04663 R7 2.04373 0.00000 0.00000 -0.00000 -0.00000 2.04373 R8 2.04417 -0.00000 0.00000 -0.00000 -0.00000 2.04417 R9 2.05384 -0.00000 0.00000 -0.00001 -0.00001 2.05383 R10 2.06325 -0.00000 0.00000 -0.00004 -0.00004 2.06322 R11 2.06204 0.00000 0.00000 0.00004 0.00004 2.06209 A1 1.91586 -0.00001 0.00000 -0.00003 -0.00003 1.91582 A2 2.16646 0.00001 0.00000 0.00003 0.00003 2.16650 A3 2.20083 -0.00000 0.00000 0.00000 0.00000 2.20083 A4 2.09320 0.00002 0.00000 0.00007 0.00007 2.09327 A5 2.16546 0.00002 0.00000 0.00007 0.00007 2.16553 A6 1.95415 -0.00001 0.00000 -0.00002 -0.00002 1.95413 A7 2.16231 -0.00001 0.00000 -0.00005 -0.00005 2.16225 A8 2.08576 -0.00000 0.00000 -0.00004 -0.00004 2.08573 A9 2.13249 0.00000 0.00000 0.00003 0.00003 2.13252 A10 2.06484 -0.00000 0.00000 0.00000 0.00000 2.06485 A11 1.90979 -0.00000 0.00000 -0.00001 -0.00001 1.90978 A12 1.91482 0.00000 0.00000 0.00024 0.00024 1.91506 A13 1.92206 -0.00000 0.00000 -0.00024 -0.00024 1.92181 A14 1.91753 0.00000 0.00000 0.00022 0.00022 1.91775 A15 1.92482 -0.00000 0.00000 -0.00018 -0.00018 1.92464 A16 1.87460 -0.00000 0.00000 -0.00002 -0.00002 1.87457 D1 3.11966 0.00000 0.00000 0.00026 0.00026 3.11993 D2 -0.01381 0.00000 0.00000 -0.00004 -0.00004 -0.01385 D3 3.08196 0.00001 0.00000 0.00448 0.00448 3.08645 D4 -1.09630 0.00001 0.00000 0.00490 0.00490 -1.09139 D5 0.96348 0.00001 0.00000 0.00487 0.00487 0.96835 D6 -0.06794 0.00001 0.00000 0.00479 0.00479 -0.06315 D7 2.03698 0.00001 0.00000 0.00521 0.00521 2.04219 D8 -2.18643 0.00001 0.00000 0.00518 0.00518 -2.18125 D9 1.20938 -0.00001 0.00000 -0.00143 -0.00143 1.20795 D10 -1.98455 -0.00000 0.00000 -0.00150 -0.00150 -1.98606 D11 3.09394 0.00001 0.00000 -0.00018 -0.00018 3.09376 D12 -0.06286 0.00000 0.00000 -0.00003 -0.00003 -0.06289 D13 0.01084 0.00000 0.00000 -0.00010 -0.00010 0.01073 D14 3.13722 -0.00000 0.00000 0.00005 0.00005 3.13726 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005890 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy=-1.475331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001170 0.014346 0.002904 2 8 0 -0.004709 0.000495 1.375995 3 6 0 1.201160 0.004467 2.074642 4 6 0 2.025595 1.032939 2.119887 5 1 0 2.921890 0.970986 2.721927 6 1 0 1.844777 1.941347 1.561108 7 6 0 -1.414737 -0.024059 -0.509909 8 1 0 -1.407641 0.043540 -1.594624 9 1 0 -1.894361 -0.954307 -0.199036 10 1 0 -1.991033 0.798647 -0.083557 11 8 0 0.991746 0.043875 -0.666324 12 1 0 1.356927 -0.918737 2.619053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373166 0.000000 3 C 2.395369 1.393643 0.000000 4 C 3.102729 2.396132 1.318899 0.000000 5 H 4.105183 3.364277 2.077028 1.081497 0.000000 6 H 3.090121 2.687335 2.104628 1.081727 1.857222 7 C 1.504202 2.354871 3.677449 4.457461 5.499201 8 H 2.128640 3.285521 4.502319 5.153989 6.183656 9 H 2.136174 2.638780 3.958676 4.969166 5.952735 10 H 2.140598 2.590912 3.934291 4.587304 5.660146 11 O 1.197757 2.272856 2.749236 3.132102 4.008146 12 H 3.091813 2.060153 1.083030 2.122575 2.455757 6 7 8 9 10 6 H 0.000000 7 C 4.333170 0.000000 8 H 4.913098 1.086842 0.000000 9 H 5.046194 1.091807 1.783328 0.000000 10 H 4.327138 1.091210 1.787136 1.759411 0.000000 11 O 3.047870 2.412518 2.572703 3.089392 3.131497 12 H 3.088256 4.274690 5.130681 4.302763 4.632747 11 12 11 O 0.000000 12 H 3.442917 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 6 0 -0.821147 0.193582 -0.064173 2 8 0 0.128783 -0.797991 -0.062942 3 6 0 1.456821 -0.489184 -0.351374 4 6 0 2.240141 0.216878 0.440700 5 1 0 3.273645 0.375286 0.164273 6 1 0 1.881301 0.660069 1.359911 7 6 0 -2.170825 -0.394488 0.244318 8 1 0 -2.908526 0.401898 0.297159 9 1 0 -2.449025 -1.107163 -0.534618 10 1 0 -2.135361 -0.940301 1.188548 11 8 0 -0.588487 1.346869 -0.288715 12 1 0 1.785649 -0.941538 -1.278845 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4440558 2.4745928 2.0913521 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 228.3962429939 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= 4.71D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000508 0.000051 0.000009 Ang= 0.06 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) = -306.567430156 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000835 0.000016460 -0.000009044 2 8 0.000022807 -0.000057005 -0.000000726 3 6 -0.000016142 0.000037513 0.000007902 4 6 0.000004183 0.000006861 0.000010025 5 1 0.000006009 -0.000004738 -0.000008344 6 1 0.000004768 -0.000003368 0.000001361 7 6 -0.000000250 -0.000028057 -0.000004651 8 1 -0.000000578 0.000003497 0.000000451 9 1 -0.000005991 0.000010335 0.000008997 10 1 0.000003436 0.000010292 -0.000005297 11 8 -0.000007787 0.000008973 0.000001608 12 1 -0.000011291 -0.000000762 -0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057005 RMS 0.000014579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035368 RMS 0.000010947 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 --- -0.00398 0.00032 0.01907 0.02967 0.03162 Eigenvalues --- 0.04104 0.04930 0.07412 0.07486 0.15833 Eigenvalues --- 0.15972 0.16000 0.16000 0.16008 0.16543 Eigenvalues --- 0.21435 0.24806 0.25001 0.25570 0.31978 Eigenvalues --- 0.34631 0.34670 0.35182 0.35619 0.35766 Eigenvalues --- 0.35816 0.46395 0.50429 0.62234 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 A5 A4 A6 1 0.70633 0.69271 -0.07520 -0.06774 0.05523 D2 D1 D11 A9 A8 1 0.04571 0.04481 -0.02416 -0.02352 0.02327 RFO step: Lambda0=1.265088377D-07 Lambda=-1.11279961D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01242382 RMS(Int)= 0.00010297 Iteration 2 RMS(Cart)= 0.00010732 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59491 0.00001 0.00000 -0.00002 -0.00002 2.59488 R2 2.84253 0.00000 0.00000 -0.00002 -0.00002 2.84251 R3 2.26343 -0.00001 0.00000 0.00002 0.00002 2.26345 R4 2.63360 -0.00001 0.00000 0.00019 0.00019 2.63379 R5 2.49236 0.00001 0.00000 -0.00003 -0.00003 2.49232 R6 2.04663 -0.00000 0.00000 -0.00002 -0.00002 2.04661 R7 2.04373 0.00000 0.00000 -0.00001 -0.00001 2.04372 R8 2.04417 -0.00000 0.00000 0.00003 0.00003 2.04420 R9 2.05383 -0.00000 0.00000 -0.00003 -0.00003 2.05381 R10 2.06322 -0.00000 0.00000 -0.00025 -0.00025 2.06297 R11 2.06209 0.00000 0.00000 0.00027 0.00027 2.06236 A1 1.91582 -0.00000 0.00000 -0.00000 -0.00000 1.91582 A2 2.16650 0.00001 0.00000 -0.00009 -0.00009 2.16641 A3 2.20083 -0.00000 0.00000 0.00010 0.00010 2.20094 A4 2.09327 0.00004 0.00000 -0.00036 -0.00036 2.09291 A5 2.16553 0.00003 0.00000 -0.00044 -0.00044 2.16509 A6 1.95413 -0.00003 0.00000 0.00026 0.00026 1.95438 A7 2.16225 -0.00001 0.00000 0.00019 0.00019 2.16244 A8 2.08573 -0.00000 0.00000 0.00025 0.00025 2.08598 A9 2.13252 0.00000 0.00000 -0.00021 -0.00021 2.13231 A10 2.06485 -0.00000 0.00000 -0.00004 -0.00004 2.06481 A11 1.90978 0.00000 0.00000 0.00001 0.00001 1.90979 A12 1.91506 0.00001 0.00000 0.00149 0.00149 1.91656 A13 1.92181 -0.00001 0.00000 -0.00147 -0.00147 1.92034 A14 1.91775 0.00000 0.00000 0.00134 0.00134 1.91909 A15 1.92464 -0.00000 0.00000 -0.00116 -0.00116 1.92347 A16 1.87457 -0.00000 0.00000 -0.00020 -0.00020 1.87437 D1 3.11993 0.00001 0.00000 0.00315 0.00315 3.12308 D2 -0.01385 0.00001 0.00000 0.00178 0.00178 -0.01207 D3 3.08645 -0.00000 0.00000 0.02111 0.02111 3.10756 D4 -1.09139 0.00001 0.00000 0.02371 0.02371 -1.06769 D5 0.96835 0.00001 0.00000 0.02349 0.02348 0.99183 D6 -0.06315 0.00000 0.00000 0.02252 0.02252 -0.04063 D7 2.04219 0.00001 0.00000 0.02511 0.02511 2.06730 D8 -2.18125 0.00001 0.00000 0.02489 0.02489 -2.15636 D9 1.20795 -0.00001 0.00000 0.00455 0.00455 1.21250 D10 -1.98606 -0.00001 0.00000 0.00457 0.00457 -1.98149 D11 3.09376 0.00001 0.00000 0.00004 0.00004 3.09381 D12 -0.06289 0.00000 0.00000 0.00007 0.00007 -0.06282 D13 0.01073 0.00001 0.00000 0.00002 0.00002 0.01075 D14 3.13726 -0.00001 0.00000 0.00005 0.00005 3.13731 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.033331 0.001800 NO RMS Displacement 0.012424 0.001200 NO Predicted change in Energy=-4.931364D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000548 0.013380 0.001756 2 8 0 -0.002704 -0.004962 1.374785 3 6 0 1.204160 0.000805 2.071896 4 6 0 2.022461 1.033862 2.123120 5 1 0 2.920103 0.973336 2.723286 6 1 0 1.835117 1.944995 1.570932 7 6 0 -1.414614 -0.023659 -0.509751 8 1 0 -1.407642 0.025902 -1.595427 9 1 0 -1.902682 -0.943470 -0.181892 10 1 0 -1.983062 0.811979 -0.097887 11 8 0 0.991725 0.046675 -0.668265 12 1 0 1.366129 -0.925300 2.609511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373153 0.000000 3 C 2.395195 1.393742 0.000000 4 C 3.103890 2.395924 1.318881 0.000000 5 H 4.105903 3.364271 2.077158 1.081492 0.000000 6 H 3.092428 2.686707 2.104506 1.081745 1.857212 7 C 1.504192 2.354850 3.677429 4.456887 5.498755 8 H 2.128630 3.285873 4.502377 5.158409 6.186945 9 H 2.137148 2.629440 3.952680 4.962828 5.947559 10 H 2.139638 2.599611 3.940095 4.585446 5.659159 11 O 1.197767 2.272798 2.748767 3.135089 4.009983 12 H 3.090196 2.060406 1.083021 2.122655 2.456135 6 7 8 9 10 6 H 0.000000 7 C 4.331927 0.000000 8 H 4.921812 1.086828 0.000000 9 H 5.038528 1.091676 1.784048 0.000000 10 H 4.318237 1.091355 1.786519 1.759296 0.000000 11 O 3.054330 2.412580 2.572358 3.097506 3.124161 12 H 3.088234 4.274960 5.126411 4.298533 4.643837 11 12 11 O 0.000000 12 H 3.439292 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 6 0 -0.821533 0.193516 -0.065057 2 8 0 0.129174 -0.797293 -0.066373 3 6 0 1.457041 -0.486087 -0.353495 4 6 0 2.240333 0.214364 0.443543 5 1 0 3.273703 0.375419 0.168168 6 1 0 1.881425 0.650420 1.366155 7 6 0 -2.170142 -0.395855 0.245573 8 1 0 -2.912206 0.397494 0.279250 9 1 0 -2.439931 -1.126135 -0.519712 10 1 0 -2.137021 -0.921858 1.201229 11 8 0 -0.589888 1.347351 -0.287880 12 1 0 1.785545 -0.931441 -1.284450 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4396067 2.4734102 2.0918707 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 228.3874791741 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= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000347 0.000027 -0.000213 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) = -306.567430723 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005694 0.000005027 0.000004743 2 8 0.000047146 -0.000015567 0.000009678 3 6 -0.000042412 0.000025855 -0.000020065 4 6 -0.000007526 0.000012121 0.000008528 5 1 0.000002343 -0.000011191 -0.000002422 6 1 0.000006198 -0.000001138 0.000001154 7 6 -0.000010415 -0.000018292 0.000000777 8 1 -0.000000756 0.000007594 -0.000000870 9 1 0.000001047 0.000002438 0.000000799 10 1 0.000004369 0.000004290 -0.000004078 11 8 -0.000009141 -0.000004028 0.000003724 12 1 0.000003453 -0.000007109 -0.000001968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047146 RMS 0.000013650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040186 RMS 0.000010705 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 --- -0.00438 0.00030 0.01907 0.02965 0.03163 Eigenvalues --- 0.04097 0.04930 0.07412 0.07486 0.15821 Eigenvalues --- 0.15971 0.16000 0.16000 0.16008 0.16544 Eigenvalues --- 0.21403 0.24798 0.25001 0.25569 0.31978 Eigenvalues --- 0.34631 0.34669 0.35182 0.35618 0.35765 Eigenvalues --- 0.35816 0.46374 0.50428 0.62231 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 A5 A4 A6 1 -0.70556 -0.69809 0.06181 0.05874 -0.05208 D2 D1 A9 A2 A8 1 -0.04144 -0.03858 0.01704 0.01623 -0.01449 RFO step: Lambda0=1.283835069D-08 Lambda=-3.73069786D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109921 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59488 -0.00000 0.00000 0.00001 0.00001 2.59489 R2 2.84251 0.00001 0.00000 0.00002 0.00002 2.84253 R3 2.26345 -0.00001 0.00000 -0.00001 -0.00001 2.26344 R4 2.63379 -0.00004 0.00000 -0.00009 -0.00009 2.63370 R5 2.49232 0.00000 0.00000 0.00001 0.00001 2.49233 R6 2.04661 0.00001 0.00000 0.00001 0.00001 2.04662 R7 2.04372 0.00000 0.00000 0.00000 0.00000 2.04373 R8 2.04420 -0.00000 0.00000 -0.00001 -0.00001 2.04419 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.06297 -0.00000 0.00000 -0.00004 -0.00004 2.06293 R11 2.06236 -0.00000 0.00000 0.00003 0.00003 2.06239 A1 1.91582 0.00000 0.00000 -0.00003 -0.00003 1.91579 A2 2.16641 0.00000 0.00000 0.00004 0.00004 2.16645 A3 2.20094 -0.00000 0.00000 -0.00001 -0.00001 2.20092 A4 2.09291 0.00002 0.00000 0.00020 0.00020 2.09311 A5 2.16509 0.00003 0.00000 0.00024 0.00024 2.16533 A6 1.95438 -0.00002 0.00000 -0.00016 -0.00016 1.95422 A7 2.16244 -0.00001 0.00000 -0.00007 -0.00007 2.16237 A8 2.08598 -0.00002 0.00000 -0.00012 -0.00012 2.08586 A9 2.13231 0.00001 0.00000 0.00011 0.00011 2.13241 A10 2.06481 0.00000 0.00000 0.00001 0.00001 2.06481 A11 1.90979 0.00000 0.00000 -0.00000 -0.00000 1.90979 A12 1.91656 0.00000 0.00000 0.00021 0.00021 1.91677 A13 1.92034 -0.00001 0.00000 -0.00023 -0.00023 1.92011 A14 1.91909 0.00000 0.00000 0.00021 0.00021 1.91930 A15 1.92347 -0.00000 0.00000 -0.00020 -0.00020 1.92327 A16 1.87437 0.00000 0.00000 0.00002 0.00002 1.87439 D1 3.12308 0.00001 0.00000 0.00047 0.00047 3.12355 D2 -0.01207 0.00001 0.00000 0.00033 0.00033 -0.01175 D3 3.10756 -0.00000 0.00000 0.00255 0.00255 3.11011 D4 -1.06769 0.00000 0.00000 0.00293 0.00293 -1.06475 D5 0.99183 0.00000 0.00000 0.00294 0.00294 0.99478 D6 -0.04063 -0.00001 0.00000 0.00269 0.00269 -0.03794 D7 2.06730 0.00000 0.00000 0.00308 0.00308 2.07039 D8 -2.15636 0.00000 0.00000 0.00309 0.00309 -2.15327 D9 1.21250 0.00001 0.00000 -0.00124 -0.00124 1.21126 D10 -1.98149 0.00001 0.00000 -0.00116 -0.00116 -1.98264 D11 3.09381 0.00001 0.00000 0.00022 0.00022 3.09402 D12 -0.06282 -0.00000 0.00000 -0.00004 -0.00004 -0.06286 D13 0.01075 0.00000 0.00000 0.00013 0.00013 0.01088 D14 3.13731 -0.00000 0.00000 -0.00012 -0.00012 3.13719 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003263 0.001800 NO RMS Displacement 0.001099 0.001200 YES Predicted change in Energy=-1.223430D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000484 0.013687 0.001626 2 8 0 -0.002484 -0.005974 1.374640 3 6 0 1.204259 0.000457 2.071855 4 6 0 2.022249 1.033759 2.123232 5 1 0 2.919870 0.973302 2.723440 6 1 0 1.834856 1.944866 1.571032 7 6 0 -1.414603 -0.023766 -0.509731 8 1 0 -1.407694 0.024236 -1.595478 9 1 0 -1.903165 -0.942731 -0.180301 10 1 0 -1.982528 0.812910 -0.099212 11 8 0 0.991659 0.048402 -0.668506 12 1 0 1.366507 -0.925606 2.609467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373157 0.000000 3 C 2.395293 1.393692 0.000000 4 C 3.103741 2.396034 1.318885 0.000000 5 H 4.105801 3.364283 2.077092 1.081494 0.000000 6 H 3.092081 2.687037 2.104567 1.081738 1.857212 7 C 1.504201 2.354836 3.677446 4.456771 5.498655 8 H 2.128636 3.285898 4.502465 5.158725 6.187212 9 H 2.137294 2.628297 3.951948 4.962021 5.946811 10 H 2.139492 2.600651 3.940713 4.585441 5.659205 11 O 1.197760 2.272823 2.749013 3.134780 4.009830 12 H 3.090594 2.060257 1.083026 2.122624 2.455968 6 7 8 9 10 6 H 0.000000 7 C 4.331752 0.000000 8 H 4.922371 1.086829 0.000000 9 H 5.037677 1.091656 1.784163 0.000000 10 H 4.317808 1.091372 1.786408 1.759303 0.000000 11 O 3.053374 2.412574 2.572305 3.098498 3.123197 12 H 3.088253 4.275195 5.126398 4.298122 4.644935 11 12 11 O 0.000000 12 H 3.440103 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 6 0 -0.821513 0.193500 -0.065224 2 8 0 0.129125 -0.797381 -0.066384 3 6 0 1.457114 -0.486522 -0.353074 4 6 0 2.240190 0.214780 0.443435 5 1 0 3.273614 0.375490 0.168054 6 1 0 1.881086 0.652037 1.365394 7 6 0 -2.170133 -0.395746 0.245637 8 1 0 -2.912606 0.397329 0.276644 9 1 0 -2.438883 -1.128384 -0.517728 10 1 0 -2.137504 -0.918945 1.202869 11 8 0 -0.589828 1.347296 -0.288175 12 1 0 1.785970 -0.932924 -1.283410 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4389318 2.4735847 2.0918504 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 228.3878591052 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= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000322 0.000024 -0.000007 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) = -306.567430730 A.U. after 7 cycles NFock= 7 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 6 -0.000000476 0.000003848 0.000001799 2 8 0.000026005 -0.000003476 0.000005425 3 6 -0.000028037 0.000001474 -0.000016040 4 6 -0.000000239 0.000005797 -0.000002741 5 1 -0.000001131 -0.000003974 0.000001941 6 1 0.000002318 0.000000630 0.000000848 7 6 -0.000005181 -0.000007084 0.000001602 8 1 0.000000087 0.000002494 -0.000000082 9 1 0.000000911 0.000001174 -0.000000754 10 1 0.000000629 0.000001662 -0.000000927 11 8 -0.000000666 -0.000001523 0.000006645 12 1 0.000005780 -0.000001021 0.000002282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028037 RMS 0.000007508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025313 RMS 0.000005164 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 --- -0.00435 0.00032 0.01903 0.02964 0.03163 Eigenvalues --- 0.04097 0.04930 0.07409 0.07485 0.15813 Eigenvalues --- 0.15972 0.16000 0.16000 0.16008 0.16543 Eigenvalues --- 0.21398 0.24799 0.25001 0.25570 0.31977 Eigenvalues --- 0.34631 0.34669 0.35182 0.35618 0.35765 Eigenvalues --- 0.35816 0.46364 0.50428 0.62230 1.05929 Eigenvectors required to have negative eigenvalues: D9 D10 A5 A4 A6 1 -0.70543 -0.69846 0.06252 0.05852 -0.05135 D2 D1 A9 A8 A2 1 -0.03805 -0.03570 0.01854 -0.01626 0.01488 RFO step: Lambda0=5.445862945D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032997 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59489 -0.00001 0.00000 -0.00002 -0.00002 2.59487 R2 2.84253 0.00000 0.00000 0.00001 0.00001 2.84254 R3 2.26344 -0.00000 0.00000 -0.00001 -0.00001 2.26343 R4 2.63370 -0.00003 0.00000 -0.00007 -0.00007 2.63363 R5 2.49233 0.00000 0.00000 0.00000 0.00000 2.49234 R6 2.04662 0.00000 0.00000 0.00001 0.00001 2.04663 R7 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R8 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.06293 -0.00000 0.00000 -0.00001 -0.00001 2.06292 R11 2.06239 0.00000 0.00000 0.00001 0.00001 2.06240 A1 1.91579 0.00000 0.00000 0.00002 0.00002 1.91581 A2 2.16645 -0.00001 0.00000 -0.00004 -0.00004 2.16641 A3 2.20092 0.00000 0.00000 0.00002 0.00002 2.20095 A4 2.09311 -0.00000 0.00000 0.00000 0.00000 2.09311 A5 2.16533 0.00001 0.00000 0.00003 0.00003 2.16536 A6 1.95422 0.00000 0.00000 0.00002 0.00002 1.95424 A7 2.16237 -0.00001 0.00000 -0.00006 -0.00006 2.16231 A8 2.08586 -0.00001 0.00000 -0.00006 -0.00006 2.08580 A9 2.13241 0.00001 0.00000 0.00005 0.00005 2.13247 A10 2.06481 0.00000 0.00000 0.00001 0.00001 2.06482 A11 1.90979 -0.00000 0.00000 -0.00001 -0.00001 1.90978 A12 1.91677 0.00000 0.00000 0.00006 0.00006 1.91683 A13 1.92011 -0.00000 0.00000 -0.00006 -0.00006 1.92005 A14 1.91930 0.00000 0.00000 0.00005 0.00005 1.91936 A15 1.92327 -0.00000 0.00000 -0.00006 -0.00006 1.92321 A16 1.87439 0.00000 0.00000 0.00001 0.00001 1.87440 D1 3.12355 0.00000 0.00000 0.00018 0.00018 3.12372 D2 -0.01175 0.00000 0.00000 0.00015 0.00015 -0.01160 D3 3.11011 -0.00000 0.00000 0.00062 0.00062 3.11072 D4 -1.06475 0.00000 0.00000 0.00071 0.00071 -1.06404 D5 0.99478 0.00000 0.00000 0.00073 0.00073 0.99551 D6 -0.03794 -0.00000 0.00000 0.00064 0.00064 -0.03729 D7 2.07039 -0.00000 0.00000 0.00074 0.00074 2.07113 D8 -2.15327 0.00000 0.00000 0.00076 0.00076 -2.15251 D9 1.21126 0.00000 0.00000 -0.00003 -0.00003 1.21123 D10 -1.98264 0.00000 0.00000 -0.00005 -0.00005 -1.98269 D11 3.09402 -0.00000 0.00000 -0.00004 -0.00004 3.09398 D12 -0.06286 -0.00000 0.00000 -0.00002 -0.00002 -0.06288 D13 0.01088 -0.00000 0.00000 -0.00003 -0.00003 0.01086 D14 3.13719 -0.00000 0.00000 -0.00001 -0.00001 3.13718 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000845 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.394530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3189 -DE/DX = 0.0 ! ! R6 R(3,12) 1.083 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.7667 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.1285 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9263 -DE/DX = 0.0 ! ! A5 A(2,3,4) 124.0642 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.9686 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.8946 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5109 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1784 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3051 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4229 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8228 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0141 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.968 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1954 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3947 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.9662 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.6729 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.196 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.0059 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.9965 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.1737 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.6244 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.3732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 69.4001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -113.5972 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 177.2744 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -3.6016 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 0.6235 -DE/DX = 0.0 ! ! D14 D(12,3,4,6) 179.7475 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000484 0.013687 0.001626 2 8 0 -0.002484 -0.005974 1.374640 3 6 0 1.204259 0.000457 2.071855 4 6 0 2.022249 1.033759 2.123232 5 1 0 2.919870 0.973302 2.723440 6 1 0 1.834856 1.944866 1.571032 7 6 0 -1.414603 -0.023766 -0.509731 8 1 0 -1.407694 0.024236 -1.595478 9 1 0 -1.903165 -0.942731 -0.180301 10 1 0 -1.982528 0.812910 -0.099212 11 8 0 0.991659 0.048402 -0.668506 12 1 0 1.366507 -0.925606 2.609467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373157 0.000000 3 C 2.395293 1.393692 0.000000 4 C 3.103741 2.396034 1.318885 0.000000 5 H 4.105801 3.364283 2.077092 1.081494 0.000000 6 H 3.092081 2.687037 2.104567 1.081738 1.857212 7 C 1.504201 2.354836 3.677446 4.456771 5.498655 8 H 2.128636 3.285898 4.502465 5.158725 6.187212 9 H 2.137294 2.628297 3.951948 4.962021 5.946811 10 H 2.139492 2.600651 3.940713 4.585441 5.659205 11 O 1.197760 2.272823 2.749013 3.134780 4.009830 12 H 3.090594 2.060257 1.083026 2.122624 2.455968 6 7 8 9 10 6 H 0.000000 7 C 4.331752 0.000000 8 H 4.922371 1.086829 0.000000 9 H 5.037677 1.091656 1.784163 0.000000 10 H 4.317808 1.091372 1.786408 1.759303 0.000000 11 O 3.053374 2.412574 2.572305 3.098498 3.123197 12 H 3.088253 4.275195 5.126398 4.298122 4.644935 11 12 11 O 0.000000 12 H 3.440103 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 6 0 -0.821513 0.193500 -0.065224 2 8 0 0.129125 -0.797381 -0.066384 3 6 0 1.457114 -0.486522 -0.353074 4 6 0 2.240190 0.214780 0.443435 5 1 0 3.273614 0.375490 0.168054 6 1 0 1.881086 0.652037 1.365394 7 6 0 -2.170133 -0.395746 0.245637 8 1 0 -2.912606 0.397329 0.276644 9 1 0 -2.438883 -1.128384 -0.517728 10 1 0 -2.137504 -0.918945 1.202869 11 8 0 -0.589828 1.347296 -0.288175 12 1 0 1.785970 -0.932924 -1.283410 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4389318 2.4735847 2.0918504 ********************************************************************** 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 -- -19.18175 -19.12179 -10.31440 -10.23859 -10.18814 Alpha occ. eigenvalues -- -10.17643 -1.11910 -1.03915 -0.79814 -0.75118 Alpha occ. eigenvalues -- -0.65356 -0.55099 -0.50672 -0.50168 -0.48602 Alpha occ. eigenvalues -- -0.45788 -0.42668 -0.42233 -0.39222 -0.38816 Alpha occ. eigenvalues -- -0.33206 -0.29169 -0.27567 Alpha virt. eigenvalues -- -0.01744 -0.00173 0.00325 0.02008 0.02840 Alpha virt. eigenvalues -- 0.04551 0.04842 0.05553 0.06715 0.07503 Alpha virt. eigenvalues -- 0.08592 0.09059 0.10353 0.11140 0.12181 Alpha virt. eigenvalues -- 0.13191 0.14018 0.15657 0.16413 0.16724 Alpha virt. eigenvalues -- 0.18109 0.19061 0.20702 0.21938 0.23195 Alpha virt. eigenvalues -- 0.25000 0.25842 0.28138 0.29298 0.29882 Alpha virt. eigenvalues -- 0.30536 0.31534 0.32448 0.33246 0.35145 Alpha virt. eigenvalues -- 0.37017 0.41031 0.43141 0.45822 0.45985 Alpha virt. eigenvalues -- 0.47072 0.50032 0.50617 0.53585 0.55431 Alpha virt. eigenvalues -- 0.56220 0.58819 0.60354 0.61403 0.62783 Alpha virt. eigenvalues -- 0.65171 0.66459 0.67485 0.69031 0.70917 Alpha virt. eigenvalues -- 0.72228 0.75641 0.77131 0.78406 0.79744 Alpha virt. eigenvalues -- 0.80235 0.84772 0.86456 0.90773 0.97345 Alpha virt. eigenvalues -- 0.98487 1.01548 1.04422 1.05621 1.08557 Alpha virt. eigenvalues -- 1.09558 1.11367 1.13933 1.15971 1.19071 Alpha virt. eigenvalues -- 1.20101 1.21644 1.24050 1.24889 1.30995 Alpha virt. eigenvalues -- 1.31997 1.38411 1.42870 1.43904 1.44738 Alpha virt. eigenvalues -- 1.50484 1.56831 1.63930 1.66453 1.68437 Alpha virt. eigenvalues -- 1.69588 1.72083 1.76680 1.77901 1.84072 Alpha virt. eigenvalues -- 1.93134 1.94861 1.99657 2.00975 2.03068 Alpha virt. eigenvalues -- 2.11834 2.13078 2.19859 2.21037 2.23912 Alpha virt. eigenvalues -- 2.29662 2.31561 2.33073 2.35777 2.39146 Alpha virt. eigenvalues -- 2.45133 2.51604 2.54463 2.57942 2.61470 Alpha virt. eigenvalues -- 2.66504 2.69353 2.75910 2.77870 2.80373 Alpha virt. eigenvalues -- 2.81991 2.85597 2.87689 3.00038 3.05614 Alpha virt. eigenvalues -- 3.06508 3.15670 3.17512 3.23533 3.24920 Alpha virt. eigenvalues -- 3.27716 3.30913 3.33688 3.34505 3.40415 Alpha virt. eigenvalues -- 3.42743 3.46731 3.48362 3.51741 3.52945 Alpha virt. eigenvalues -- 3.59477 3.65191 3.66019 3.70024 3.73271 Alpha virt. eigenvalues -- 3.77632 3.95466 3.96316 4.16177 4.19263 Alpha virt. eigenvalues -- 4.26112 4.37197 4.80206 5.04063 5.06220 Alpha virt. eigenvalues -- 5.24294 5.40950 5.78383 6.07083 6.77384 Alpha virt. eigenvalues -- 6.85133 6.96137 6.98768 7.00609 7.15668 Alpha virt. eigenvalues -- 7.21035 7.24444 7.37225 7.48414 23.78465 Alpha virt. eigenvalues -- 23.97682 24.05063 24.18712 49.97327 49.99938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933486 0.232510 -0.027956 -0.006045 0.001380 0.006641 2 O 0.232510 8.274169 0.215452 -0.072818 0.007567 -0.004962 3 C -0.027956 0.215452 4.913675 0.458888 -0.015717 -0.036416 4 C -0.006045 -0.072818 0.458888 5.037446 0.376616 0.411575 5 H 0.001380 0.007567 -0.015717 0.376616 0.571510 -0.035971 6 H 0.006641 -0.004962 -0.036416 0.411575 -0.035971 0.557739 7 C 0.065862 -0.141164 -0.030650 -0.007353 0.000148 -0.002578 8 H -0.081703 0.006538 -0.000596 -0.000086 -0.000002 0.000023 9 H -0.023167 0.001869 -0.000041 0.000519 -0.000000 0.000002 10 H -0.023790 0.002011 -0.002762 0.002432 -0.000004 -0.000013 11 O 0.411744 -0.088380 -0.002689 -0.032654 0.001580 -0.005639 12 H 0.005752 -0.060287 0.434453 -0.045059 -0.007542 0.006520 7 8 9 10 11 12 1 C 0.065862 -0.081703 -0.023167 -0.023790 0.411744 0.005752 2 O -0.141164 0.006538 0.001869 0.002011 -0.088380 -0.060287 3 C -0.030650 -0.000596 -0.000041 -0.002762 -0.002689 0.434453 4 C -0.007353 -0.000086 0.000519 0.002432 -0.032654 -0.045059 5 H 0.000148 -0.000002 -0.000000 -0.000004 0.001580 -0.007542 6 H -0.002578 0.000023 0.000002 -0.000013 -0.005639 0.006520 7 C 5.309247 0.460841 0.388267 0.390688 0.013873 -0.004097 8 H 0.460841 0.514234 -0.024277 -0.024749 0.001311 0.000028 9 H 0.388267 -0.024277 0.537910 -0.025933 -0.000104 0.000028 10 H 0.390688 -0.024749 -0.025933 0.537045 0.000770 0.000009 11 O 0.013873 0.001311 -0.000104 0.000770 8.107556 -0.003668 12 H -0.004097 0.000028 0.000028 0.000009 -0.003668 0.571924 Mulliken charges: 1 1 C 0.505284 2 O -0.372507 3 C 0.094358 4 C -0.123463 5 H 0.100435 6 H 0.103079 7 C -0.443085 8 H 0.148439 9 H 0.144927 10 H 0.144296 11 O -0.403701 12 H 0.101938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505284 2 O -0.372507 3 C 0.196296 4 C 0.080051 7 C -0.005423 11 O -0.403701 Electronic spatial extent (au): = 609.9194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2007 Y= -1.7053 Z= 0.3546 Tot= 1.7533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1933 YY= -41.1824 ZZ= -34.0919 XY= 2.2405 XZ= -1.1854 YZ= 2.5401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6293 YY= -6.3599 ZZ= 0.7306 XY= 2.2405 XZ= -1.1854 YZ= 2.5401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0210 YYY= -3.8002 ZZZ= -0.9035 XYY= -0.9567 XXY= 0.8769 XXZ= -1.6720 XZZ= -0.5015 YZZ= -0.7587 YYZ= 0.3007 XYZ= 2.6516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.6051 YYYY= -162.5792 ZZZZ= -69.5248 XXXY= 6.6166 XXXZ= -6.1752 YYYX= 2.3589 YYYZ= 3.1488 ZZZX= -2.1311 ZZZY= 2.5213 XXYY= -127.3445 XXZZ= -109.1523 YYZZ= -35.9866 XXYZ= 7.5590 YYXZ= -1.7691 ZZXY= 1.0114 N-N= 2.283878591052D+02 E-N=-1.174163369334D+03 KE= 3.054006799051D+02 B after Tr= 0.001184 -0.017714 0.000616 Rot= 0.999985 0.004515 0.000862 0.003050 Ang= 0.63 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 C,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,7,B8,1,A7,2,D6,0 H,7,B9,1,A8,2,D7,0 O,1,B10,7,A9,8,D8,0 H,3,B11,4,A10,5,D9,0 Variables: B1=1.37315673 B2=1.39369242 B3=1.31888518 B4=1.08149379 B5=1.08173809 B6=1.50420116 B7=1.08682867 B8=1.09165553 B9=1.0913722 B10=1.19776014 B11=1.08302604 A1=119.92626135 A2=124.06419409 A3=119.51087994 A4=122.17836802 A5=109.76674006 A6=109.42289892 A7=109.8228086 A8=110.01411887 A9=126.10364766 A10=123.89460304 D1=69.40010325 D2=177.27443468 D3=-3.60157533 D4=178.96618309 D5=178.19600228 D6=-61.0058584 D7=56.99651412 D8=-2.17372349 D9=0.62352936 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 C-O-C-C scan TS1\\0,1\C,-0.0004840751,0.01368687 31,0.0016257865\O,-0.0024841196,-0.0059743168,1.3746402912\C,1.2042592 269,0.0004572968,2.0718545326\C,2.0222487483,1.0337586024,2.1232322943 \H,2.9198700126,0.9733017661,2.7234404624\H,1.8348562124,1.9448659771, 1.5710324334\C,-1.4146029289,-0.0237664975,-0.509731477\H,-1.407693975 4,0.0242359093,-1.5954775794\H,-1.90316463,-0.9427306686,-0.1803014996 \H,-1.9825281702,0.8129101449,-0.0992117993\O,0.9916588235,0.048401766 6,-0.6685060733\H,1.3665072684,-0.9256062805,2.6094670491\\Version=ES6 4L-G16RevC.01\State=1-A\HF=-306.5674307\RMSD=3.689e-09\RMSF=7.508e-06\ Dipole=-0.5405038,-0.0010906,0.4286054\Quadrupole=1.1717696,0.9543924, -2.126162,0.7751307,4.7544119,-0.7713224\PG=C01 [X(C4H6O2)]\\@ The archive entry for this job was punched. The number of Unix installations has grown to 10, with more expected. -- The Unix Programmer's Manual, 2nd Edition, June, 1972. Job cpu time: 0 days 0 hours 21 minutes 34.0 seconds. Elapsed time: 0 days 0 hours 1 minutes 59.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:24:13 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-1704971/262109/Gau-1134233.chk" ----------------------------------------- C4H6O2 syn vinyl acetate C-O-C-C scan TS1 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0004840751,0.0136868731,0.0016257865 O,0,-0.0024841196,-0.0059743168,1.3746402912 C,0,1.2042592269,0.0004572968,2.0718545326 C,0,2.0222487483,1.0337586024,2.1232322943 H,0,2.9198700126,0.9733017661,2.7234404624 H,0,1.8348562124,1.9448659771,1.5710324334 C,0,-1.4146029289,-0.0237664975,-0.509731477 H,0,-1.4076939754,0.0242359093,-1.5954775794 H,0,-1.90316463,-0.9427306686,-0.1803014996 H,0,-1.9825281702,0.8129101449,-0.0992117993 O,0,0.9916588235,0.0484017666,-0.6685060733 H,0,1.3665072684,-0.9256062805,2.6094670491 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5042 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1978 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3937 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.3189 calculate D2E/DX2 analytically ! ! R6 R(3,12) 1.083 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0815 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0914 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 109.7667 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 124.1285 calculate D2E/DX2 analytically ! ! A3 A(7,1,11) 126.1036 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.9263 calculate D2E/DX2 analytically ! ! A5 A(2,3,4) 124.0642 calculate D2E/DX2 analytically ! ! A6 A(2,3,12) 111.9686 calculate D2E/DX2 analytically ! ! A7 A(4,3,12) 123.8946 calculate D2E/DX2 analytically ! ! A8 A(3,4,5) 119.5109 calculate D2E/DX2 analytically ! ! A9 A(3,4,6) 122.1784 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3051 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 109.4229 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 109.8228 calculate D2E/DX2 analytically ! ! A13 A(1,7,10) 110.0141 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 109.968 calculate D2E/DX2 analytically ! ! A15 A(8,7,10) 110.1954 calculate D2E/DX2 analytically ! ! A16 A(9,7,10) 107.3947 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 178.9662 calculate D2E/DX2 analytically ! ! D2 D(11,1,2,3) -0.6729 calculate D2E/DX2 analytically ! ! D3 D(2,1,7,8) 178.196 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,9) -61.0059 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,10) 56.9965 calculate D2E/DX2 analytically ! ! D6 D(11,1,7,8) -2.1737 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,9) 118.6244 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,10) -123.3732 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 69.4001 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -113.5972 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 177.2744 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -3.6016 calculate D2E/DX2 analytically ! ! D13 D(12,3,4,5) 0.6235 calculate D2E/DX2 analytically ! ! D14 D(12,3,4,6) 179.7475 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 6 0 -0.000484 0.013687 0.001626 2 8 0 -0.002484 -0.005974 1.374640 3 6 0 1.204259 0.000457 2.071855 4 6 0 2.022249 1.033759 2.123232 5 1 0 2.919870 0.973302 2.723440 6 1 0 1.834856 1.944866 1.571032 7 6 0 -1.414603 -0.023766 -0.509731 8 1 0 -1.407694 0.024236 -1.595478 9 1 0 -1.903165 -0.942731 -0.180301 10 1 0 -1.982528 0.812910 -0.099212 11 8 0 0.991659 0.048402 -0.668506 12 1 0 1.366507 -0.925606 2.609467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.373157 0.000000 3 C 2.395293 1.393692 0.000000 4 C 3.103741 2.396034 1.318885 0.000000 5 H 4.105801 3.364283 2.077092 1.081494 0.000000 6 H 3.092081 2.687037 2.104567 1.081738 1.857212 7 C 1.504201 2.354836 3.677446 4.456771 5.498655 8 H 2.128636 3.285898 4.502465 5.158725 6.187212 9 H 2.137294 2.628297 3.951948 4.962021 5.946811 10 H 2.139492 2.600651 3.940713 4.585441 5.659205 11 O 1.197760 2.272823 2.749013 3.134780 4.009830 12 H 3.090594 2.060257 1.083026 2.122624 2.455968 6 7 8 9 10 6 H 0.000000 7 C 4.331752 0.000000 8 H 4.922371 1.086829 0.000000 9 H 5.037677 1.091656 1.784163 0.000000 10 H 4.317808 1.091372 1.786408 1.759303 0.000000 11 O 3.053374 2.412574 2.572305 3.098498 3.123197 12 H 3.088253 4.275195 5.126398 4.298122 4.644935 11 12 11 O 0.000000 12 H 3.440103 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 6 0 -0.821513 0.193500 -0.065224 2 8 0 0.129125 -0.797381 -0.066384 3 6 0 1.457114 -0.486522 -0.353074 4 6 0 2.240190 0.214780 0.443435 5 1 0 3.273614 0.375490 0.168054 6 1 0 1.881086 0.652037 1.365394 7 6 0 -2.170133 -0.395746 0.245637 8 1 0 -2.912606 0.397329 0.276644 9 1 0 -2.438883 -1.128384 -0.517728 10 1 0 -2.137504 -0.918945 1.202869 11 8 0 -0.589828 1.347296 -0.288175 12 1 0 1.785970 -0.932924 -1.283410 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4389318 2.4735847 2.0918504 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 228.3878591052 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= 4.70D-05 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262109/Gau-1134233.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) = -306.567430730 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.38443159D+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=210649894. 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= 4.50D+01 3.40D+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= 1.71D+01 8.47D-01. 36 vectors produced by pass 2 Test12= 1.03D-14 2.56D-09 XBig12= 1.85D-01 7.02D-02. 36 vectors produced by pass 3 Test12= 1.03D-14 2.56D-09 XBig12= 8.82D-04 3.89D-03. 36 vectors produced by pass 4 Test12= 1.03D-14 2.56D-09 XBig12= 3.12D-06 2.37D-04. 25 vectors produced by pass 5 Test12= 1.03D-14 2.56D-09 XBig12= 5.75D-09 8.36D-06. 8 vectors produced by pass 6 Test12= 1.03D-14 2.56D-09 XBig12= 5.23D-12 3.09D-07. 3 vectors produced by pass 7 Test12= 1.03D-14 2.56D-09 XBig12= 3.95D-15 8.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 216 with 39 vectors. Isotropic polarizability for W= 0.000000 55.94 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 -- -19.18175 -19.12179 -10.31441 -10.23859 -10.18814 Alpha occ. eigenvalues -- -10.17643 -1.11910 -1.03915 -0.79814 -0.75118 Alpha occ. eigenvalues -- -0.65356 -0.55099 -0.50672 -0.50168 -0.48602 Alpha occ. eigenvalues -- -0.45788 -0.42668 -0.42233 -0.39222 -0.38816 Alpha occ. eigenvalues -- -0.33206 -0.29169 -0.27567 Alpha virt. eigenvalues -- -0.01744 -0.00173 0.00325 0.02008 0.02840 Alpha virt. eigenvalues -- 0.04551 0.04842 0.05553 0.06715 0.07503 Alpha virt. eigenvalues -- 0.08592 0.09059 0.10353 0.11140 0.12181 Alpha virt. eigenvalues -- 0.13191 0.14018 0.15657 0.16413 0.16724 Alpha virt. eigenvalues -- 0.18109 0.19061 0.20702 0.21938 0.23195 Alpha virt. eigenvalues -- 0.25000 0.25842 0.28138 0.29298 0.29882 Alpha virt. eigenvalues -- 0.30536 0.31534 0.32448 0.33246 0.35145 Alpha virt. eigenvalues -- 0.37017 0.41031 0.43141 0.45822 0.45985 Alpha virt. eigenvalues -- 0.47072 0.50032 0.50617 0.53585 0.55431 Alpha virt. eigenvalues -- 0.56220 0.58819 0.60354 0.61403 0.62783 Alpha virt. eigenvalues -- 0.65171 0.66459 0.67485 0.69031 0.70917 Alpha virt. eigenvalues -- 0.72228 0.75641 0.77131 0.78406 0.79744 Alpha virt. eigenvalues -- 0.80235 0.84772 0.86456 0.90773 0.97345 Alpha virt. eigenvalues -- 0.98487 1.01548 1.04422 1.05621 1.08557 Alpha virt. eigenvalues -- 1.09558 1.11367 1.13933 1.15971 1.19071 Alpha virt. eigenvalues -- 1.20101 1.21644 1.24050 1.24889 1.30995 Alpha virt. eigenvalues -- 1.31997 1.38411 1.42870 1.43904 1.44738 Alpha virt. eigenvalues -- 1.50484 1.56831 1.63930 1.66452 1.68437 Alpha virt. eigenvalues -- 1.69588 1.72083 1.76680 1.77901 1.84072 Alpha virt. eigenvalues -- 1.93133 1.94861 1.99657 2.00975 2.03068 Alpha virt. eigenvalues -- 2.11834 2.13078 2.19859 2.21037 2.23912 Alpha virt. eigenvalues -- 2.29662 2.31561 2.33073 2.35777 2.39146 Alpha virt. eigenvalues -- 2.45133 2.51604 2.54463 2.57942 2.61470 Alpha virt. eigenvalues -- 2.66504 2.69353 2.75910 2.77870 2.80373 Alpha virt. eigenvalues -- 2.81991 2.85597 2.87689 3.00038 3.05614 Alpha virt. eigenvalues -- 3.06508 3.15670 3.17512 3.23533 3.24920 Alpha virt. eigenvalues -- 3.27716 3.30913 3.33688 3.34505 3.40415 Alpha virt. eigenvalues -- 3.42743 3.46731 3.48362 3.51741 3.52945 Alpha virt. eigenvalues -- 3.59477 3.65191 3.66019 3.70024 3.73271 Alpha virt. eigenvalues -- 3.77632 3.95465 3.96316 4.16177 4.19263 Alpha virt. eigenvalues -- 4.26112 4.37197 4.80206 5.04063 5.06220 Alpha virt. eigenvalues -- 5.24294 5.40950 5.78383 6.07083 6.77384 Alpha virt. eigenvalues -- 6.85133 6.96137 6.98768 7.00609 7.15668 Alpha virt. eigenvalues -- 7.21035 7.24444 7.37225 7.48414 23.78465 Alpha virt. eigenvalues -- 23.97682 24.05063 24.18712 49.97327 49.99938 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.933486 0.232510 -0.027956 -0.006045 0.001380 0.006641 2 O 0.232510 8.274169 0.215452 -0.072818 0.007567 -0.004962 3 C -0.027956 0.215452 4.913677 0.458888 -0.015717 -0.036416 4 C -0.006045 -0.072818 0.458888 5.037445 0.376616 0.411575 5 H 0.001380 0.007567 -0.015717 0.376616 0.571511 -0.035971 6 H 0.006641 -0.004962 -0.036416 0.411575 -0.035971 0.557739 7 C 0.065862 -0.141163 -0.030650 -0.007353 0.000148 -0.002578 8 H -0.081703 0.006538 -0.000596 -0.000086 -0.000002 0.000023 9 H -0.023167 0.001869 -0.000041 0.000519 -0.000000 0.000002 10 H -0.023790 0.002011 -0.002762 0.002432 -0.000004 -0.000013 11 O 0.411744 -0.088379 -0.002689 -0.032654 0.001580 -0.005639 12 H 0.005752 -0.060287 0.434453 -0.045059 -0.007542 0.006520 7 8 9 10 11 12 1 C 0.065862 -0.081703 -0.023167 -0.023790 0.411744 0.005752 2 O -0.141163 0.006538 0.001869 0.002011 -0.088379 -0.060287 3 C -0.030650 -0.000596 -0.000041 -0.002762 -0.002689 0.434453 4 C -0.007353 -0.000086 0.000519 0.002432 -0.032654 -0.045059 5 H 0.000148 -0.000002 -0.000000 -0.000004 0.001580 -0.007542 6 H -0.002578 0.000023 0.000002 -0.000013 -0.005639 0.006520 7 C 5.309247 0.460841 0.388267 0.390688 0.013873 -0.004097 8 H 0.460841 0.514234 -0.024277 -0.024749 0.001311 0.000028 9 H 0.388267 -0.024277 0.537910 -0.025933 -0.000104 0.000028 10 H 0.390688 -0.024749 -0.025933 0.537045 0.000770 0.000009 11 O 0.013873 0.001311 -0.000104 0.000770 8.107556 -0.003668 12 H -0.004097 0.000028 0.000028 0.000009 -0.003668 0.571923 Mulliken charges: 1 1 C 0.505284 2 O -0.372507 3 C 0.094357 4 C -0.123461 5 H 0.100435 6 H 0.103079 7 C -0.443085 8 H 0.148439 9 H 0.144927 10 H 0.144296 11 O -0.403702 12 H 0.101938 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.505284 2 O -0.372507 3 C 0.196295 4 C 0.080052 7 C -0.005422 11 O -0.403702 APT charges: 1 1 C 1.198980 2 O -0.945841 3 C 0.471449 4 C -0.179849 5 H 0.055885 6 H 0.063352 7 C -0.074624 8 H 0.021498 9 H 0.029335 10 H 0.027070 11 O -0.691745 12 H 0.024490 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.198980 2 O -0.945841 3 C 0.495939 4 C -0.060612 7 C 0.003278 11 O -0.691745 Electronic spatial extent (au): = 609.9194 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2007 Y= -1.7053 Z= 0.3546 Tot= 1.7533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1933 YY= -41.1824 ZZ= -34.0919 XY= 2.2405 XZ= -1.1854 YZ= 2.5401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6293 YY= -6.3599 ZZ= 0.7306 XY= 2.2405 XZ= -1.1854 YZ= 2.5401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0210 YYY= -3.8002 ZZZ= -0.9035 XYY= -0.9567 XXY= 0.8769 XXZ= -1.6720 XZZ= -0.5015 YZZ= -0.7587 YYZ= 0.3007 XYZ= 2.6516 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -548.6050 YYYY= -162.5791 ZZZZ= -69.5248 XXXY= 6.6166 XXXZ= -6.1752 YYYX= 2.3589 YYYZ= 3.1488 ZZZX= -2.1311 ZZZY= 2.5213 XXYY= -127.3445 XXZZ= -109.1523 YYZZ= -35.9866 XXYZ= 7.5590 YYXZ= -1.7691 ZZXY= 1.0114 N-N= 2.283878591052D+02 E-N=-1.174163375821D+03 KE= 3.054006820451D+02 Exact polarizability: 69.738 3.501 52.272 2.049 2.247 45.804 Approx polarizability: 83.028 7.081 83.862 5.652 4.864 67.877 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 --- -86.9168 -2.2408 -0.0006 -0.0001 0.0008 1.8391 Low frequencies --- 3.5906 64.3530 116.2631 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 17.2853490 9.8495336 12.3604612 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 -- -86.9167 64.3529 116.2631 Red. masses -- 2.2886 1.1486 2.8002 Frc consts -- 0.0102 0.0028 0.0223 IR Inten -- 0.4647 0.5224 3.5353 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 0.02 0.00 0.00 -0.02 -0.02 0.00 0.05 2 8 -0.02 -0.05 -0.08 -0.00 -0.00 -0.07 0.01 0.03 0.21 3 6 0.02 -0.15 0.06 0.01 0.01 -0.02 -0.03 0.00 -0.00 4 6 -0.09 0.17 -0.09 -0.02 -0.02 0.04 0.12 -0.01 -0.15 5 1 -0.05 0.03 -0.01 -0.01 -0.01 0.08 0.08 -0.04 -0.34 6 1 -0.22 0.55 -0.33 -0.05 -0.05 0.04 0.30 0.00 -0.09 7 6 -0.00 0.02 -0.04 0.01 0.00 0.04 -0.06 -0.03 -0.20 8 1 0.01 0.03 -0.07 -0.08 -0.06 -0.45 -0.13 -0.09 -0.58 9 1 0.02 0.02 -0.05 0.21 -0.44 0.39 0.21 -0.23 -0.11 10 1 -0.04 0.03 -0.04 -0.06 0.51 0.32 -0.29 0.19 -0.07 11 8 0.07 0.01 0.13 0.00 0.01 0.02 -0.01 0.01 0.10 12 1 0.18 -0.54 0.31 0.04 0.04 -0.02 -0.20 -0.01 -0.06 4 5 6 A A A Frequencies -- 220.0649 379.9010 496.5491 Red. masses -- 3.1534 2.9928 2.9275 Frc consts -- 0.0900 0.2545 0.4253 IR Inten -- 8.5694 1.6514 8.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.03 -0.04 -0.13 -0.01 -0.08 0.01 -0.07 2 8 0.00 -0.14 0.06 0.06 -0.04 -0.10 -0.14 -0.01 -0.09 3 6 -0.07 0.12 -0.08 0.12 0.06 0.05 -0.12 0.12 0.15 4 6 -0.15 0.12 -0.01 0.18 0.04 0.02 0.12 0.04 0.01 5 1 -0.23 0.47 -0.10 0.19 -0.10 -0.05 0.07 -0.27 -0.35 6 1 -0.15 -0.22 0.15 0.30 0.16 0.01 0.56 0.26 0.08 7 6 -0.04 0.11 -0.02 -0.18 0.14 0.01 -0.04 -0.10 0.03 8 1 0.09 0.23 -0.09 0.10 0.42 -0.04 -0.18 -0.24 0.16 9 1 -0.12 0.12 -0.00 -0.45 0.20 0.06 -0.02 -0.16 0.08 10 1 -0.18 0.14 0.01 -0.38 0.21 0.06 0.22 -0.10 0.02 11 8 0.20 -0.12 0.02 -0.11 -0.11 0.04 0.19 -0.03 -0.01 12 1 -0.13 0.47 -0.27 0.18 0.01 0.09 -0.06 0.14 0.16 7 8 9 A A A Frequencies -- 589.5921 617.9278 708.9458 Red. masses -- 2.6878 2.4238 2.4295 Frc consts -- 0.5505 0.5453 0.7194 IR Inten -- 5.9384 8.9696 25.0828 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.32 -0.06 -0.04 -0.09 0.07 -0.10 -0.01 2 8 -0.02 0.04 -0.09 0.04 0.14 0.08 -0.03 0.01 0.02 3 6 -0.00 0.06 -0.04 0.04 0.08 -0.14 -0.15 0.15 -0.02 4 6 0.00 -0.01 0.01 -0.02 -0.03 0.00 -0.05 -0.03 0.01 5 1 0.07 -0.22 0.15 0.16 -0.34 0.52 0.08 -0.66 0.11 6 1 -0.05 0.14 -0.08 -0.39 0.16 -0.24 0.07 0.35 -0.13 7 6 -0.06 -0.03 0.03 -0.13 -0.07 0.02 0.21 0.07 -0.05 8 1 -0.14 -0.09 -0.28 -0.11 -0.05 0.13 0.35 0.21 -0.08 9 1 0.41 0.11 -0.28 -0.30 -0.11 0.13 0.10 0.10 -0.03 10 1 -0.56 -0.23 -0.06 0.03 0.01 0.06 0.11 0.10 -0.03 11 8 0.05 -0.06 -0.12 0.13 -0.05 0.03 -0.08 -0.07 0.03 12 1 0.05 -0.10 0.06 0.03 -0.29 0.04 -0.05 -0.15 0.16 10 11 12 A A A Frequencies -- 863.9201 924.6787 956.4803 Red. masses -- 3.2615 1.4011 2.4740 Frc consts -- 1.4342 0.7058 1.3335 IR Inten -- 9.2120 40.2798 20.6474 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.10 0.01 -0.01 0.00 0.00 0.10 0.05 -0.02 2 8 0.03 0.31 -0.06 -0.02 -0.02 0.01 0.18 -0.06 0.01 3 6 -0.06 -0.11 0.10 -0.00 0.06 -0.04 -0.07 0.02 -0.01 4 6 -0.07 -0.05 -0.00 0.06 -0.14 0.08 -0.14 -0.05 0.04 5 1 -0.28 0.40 -0.50 -0.14 0.57 -0.27 -0.22 -0.41 -0.46 6 1 0.10 -0.12 0.09 -0.22 0.59 -0.37 0.30 0.36 0.01 7 6 0.04 -0.05 -0.00 0.01 0.01 -0.00 -0.11 -0.09 0.03 8 1 0.34 0.23 -0.08 -0.03 -0.03 0.01 0.02 0.04 -0.01 9 1 -0.23 0.04 0.01 0.05 -0.00 -0.00 -0.30 -0.03 0.04 10 1 -0.21 0.05 0.06 0.05 -0.00 -0.01 -0.29 -0.02 0.08 11 8 0.03 -0.11 0.01 -0.00 0.00 0.00 0.00 0.11 -0.02 12 1 -0.16 0.01 0.01 0.00 -0.03 0.01 0.20 0.12 0.03 13 14 15 A A A Frequencies -- 969.7599 1026.9165 1066.6432 Red. masses -- 1.1385 1.8954 1.7631 Frc consts -- 0.6308 1.1776 1.1819 IR Inten -- 18.7720 89.4297 4.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 -0.10 -0.01 0.02 0.03 0.03 0.19 2 8 -0.01 0.02 -0.00 0.12 0.04 -0.01 0.00 -0.01 -0.02 3 6 0.03 -0.09 0.05 0.00 -0.03 -0.00 -0.01 0.00 0.00 4 6 0.00 0.01 -0.01 -0.08 -0.01 0.01 0.00 -0.00 -0.00 5 1 0.09 -0.25 0.17 -0.12 -0.17 -0.23 0.01 -0.00 0.03 6 1 -0.13 0.38 -0.24 0.15 0.07 0.05 -0.02 0.00 -0.01 7 6 0.01 -0.00 0.00 -0.03 0.16 -0.02 -0.03 -0.02 -0.16 8 1 0.02 0.01 -0.01 -0.48 -0.29 0.13 0.08 0.06 0.35 9 1 0.00 0.01 -0.01 0.44 -0.05 0.01 -0.50 -0.28 0.28 10 1 -0.02 -0.00 0.00 0.47 -0.04 -0.14 0.53 0.33 0.03 11 8 -0.00 -0.00 0.00 -0.01 -0.10 0.02 -0.01 -0.01 -0.04 12 1 -0.21 0.68 -0.40 0.16 0.08 -0.01 -0.03 0.01 -0.01 16 17 18 A A A Frequencies -- 1156.6568 1207.6567 1347.5625 Red. masses -- 2.8004 3.4080 1.2066 Frc consts -- 2.2074 2.9284 1.2909 IR Inten -- 124.2686 403.3848 15.0221 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 0.39 -0.13 -0.04 0.04 -0.01 -0.00 2 8 -0.18 0.03 0.07 -0.11 0.04 0.00 -0.05 0.02 0.02 3 6 0.23 -0.05 -0.18 0.03 0.01 -0.01 -0.00 0.04 0.06 4 6 -0.09 0.04 0.11 0.00 0.02 0.02 0.00 -0.04 -0.08 5 1 -0.16 -0.21 -0.38 -0.01 -0.00 -0.02 -0.02 -0.08 -0.14 6 1 0.52 0.24 0.23 0.06 0.01 0.04 -0.36 -0.20 -0.15 7 6 0.04 -0.02 -0.01 -0.13 0.09 0.01 -0.00 0.01 -0.00 8 1 0.15 0.08 -0.01 -0.60 -0.38 0.17 -0.04 -0.03 0.02 9 1 -0.05 0.01 -0.01 0.10 -0.19 0.17 -0.02 -0.03 0.04 10 1 0.00 0.05 0.03 0.06 -0.21 -0.14 -0.03 -0.02 -0.02 11 8 0.01 -0.01 0.00 -0.06 0.02 0.01 -0.00 -0.00 0.00 12 1 0.45 0.03 -0.14 -0.31 -0.12 -0.05 0.78 0.34 0.20 19 20 21 A A A Frequencies -- 1401.0126 1425.4304 1471.9852 Red. masses -- 1.2941 1.1872 1.0485 Frc consts -- 1.4966 1.4213 1.3385 IR Inten -- 43.0087 3.4630 16.2430 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.00 0.03 0.00 -0.01 0.02 0.01 -0.01 2 8 -0.01 0.00 0.00 0.00 0.02 0.01 -0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.09 -0.05 -0.04 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 -0.01 -0.02 -0.03 -0.00 -0.00 -0.00 5 1 -0.01 -0.04 -0.06 0.11 0.37 0.57 0.00 0.00 0.01 6 1 -0.08 -0.04 -0.02 0.53 0.22 0.08 0.00 0.00 -0.00 7 6 -0.14 -0.06 0.03 -0.02 -0.00 0.00 0.03 -0.04 -0.00 8 1 0.32 0.37 -0.09 0.02 0.03 0.01 -0.30 -0.33 0.09 9 1 0.48 0.12 -0.34 0.06 -0.01 -0.02 -0.15 0.46 -0.40 10 1 0.55 0.19 0.13 0.04 0.01 0.01 -0.03 0.55 0.31 11 8 -0.00 0.01 -0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 12 1 -0.02 -0.00 0.01 0.38 0.13 0.03 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1477.6905 1696.2188 1817.9418 Red. masses -- 1.0451 4.4861 11.1094 Frc consts -- 1.3446 7.6047 21.6323 IR Inten -- 8.9433 64.4403 252.1658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.02 -0.05 -0.06 0.02 0.22 0.70 -0.15 2 8 0.00 -0.00 0.00 -0.01 -0.02 -0.01 -0.04 -0.03 0.01 3 6 -0.00 -0.00 0.00 0.27 0.20 0.21 0.09 0.07 0.04 4 6 0.00 0.00 0.00 -0.23 -0.20 -0.23 -0.06 -0.05 -0.04 5 1 -0.00 -0.00 -0.01 -0.18 0.20 0.40 -0.05 -0.02 0.04 6 1 -0.01 -0.00 0.00 0.49 0.06 -0.14 0.06 0.03 -0.05 7 6 -0.01 -0.01 -0.05 0.01 0.01 -0.00 -0.05 -0.05 0.02 8 1 0.12 0.08 0.71 -0.00 -0.01 0.01 0.15 0.18 -0.05 9 1 0.44 -0.21 0.01 0.01 0.01 -0.01 -0.06 -0.11 0.10 10 1 -0.43 0.22 0.10 -0.00 0.01 0.00 -0.11 -0.13 -0.04 11 8 0.00 0.00 0.00 0.01 0.05 -0.01 -0.11 -0.47 0.09 12 1 -0.02 -0.01 -0.00 -0.39 -0.03 0.17 -0.19 -0.05 0.02 25 26 27 A A A Frequencies -- 3050.4273 3108.1190 3155.1306 Red. masses -- 1.0364 1.0997 1.1029 Frc consts -- 5.6822 6.2595 6.4689 IR Inten -- 1.7525 3.9517 5.9420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 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 -0.00 -0.00 -0.00 5 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 0.00 -0.01 6 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.03 7 6 0.04 0.04 -0.01 -0.01 -0.01 -0.09 0.05 -0.08 0.00 8 1 -0.28 0.31 0.01 -0.02 0.02 -0.02 -0.62 0.66 0.03 9 1 -0.16 -0.43 -0.47 0.17 0.48 0.48 0.07 0.17 0.20 10 1 0.03 -0.29 0.55 0.02 -0.35 0.62 -0.00 0.13 -0.27 11 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 12 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 28 29 30 A A A Frequencies -- 3157.9440 3184.2760 3248.4567 Red. masses -- 1.0579 1.0969 1.1174 Frc consts -- 6.2156 6.5531 6.9474 IR Inten -- 0.6927 8.9131 4.0344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.01 -0.01 -0.01 0.02 -0.04 -0.07 -0.00 0.01 0.01 4 6 -0.04 -0.03 -0.04 0.00 0.01 0.02 -0.08 0.01 0.06 5 1 0.66 0.10 -0.18 -0.08 -0.01 0.02 0.68 0.11 -0.17 6 1 -0.23 0.27 0.57 0.09 -0.11 -0.22 0.22 -0.28 -0.58 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.03 -0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.00 -0.00 9 1 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 11 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.07 0.10 0.21 -0.28 0.40 0.82 0.04 -0.05 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 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 -- 213.858964 729.605592 862.748701 X 0.999523 0.030293 -0.006000 Y -0.029994 0.998543 0.044859 Z 0.007350 -0.044658 0.998975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.40500 0.11871 0.10039 Rotational constants (GHZ): 8.43893 2.47358 2.09185 1 imaginary frequencies ignored. Zero-point vibrational energy 244687.2 (Joules/Mol) 58.48164 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.59 167.28 316.62 546.59 714.42 (Kelvin) 848.29 889.06 1020.01 1242.99 1330.41 1376.16 1395.27 1477.50 1534.66 1664.17 1737.55 1938.84 2015.74 2050.88 2117.86 2126.07 2440.48 2615.61 4388.88 4471.89 4539.53 4543.58 4581.46 4673.80 Zero-point correction= 0.093196 (Hartree/Particle) Thermal correction to Energy= 0.099381 Thermal correction to Enthalpy= 0.100325 Thermal correction to Gibbs Free Energy= 0.062866 Sum of electronic and zero-point Energies= -306.474234 Sum of electronic and thermal Energies= -306.468050 Sum of electronic and thermal Enthalpies= -306.467106 Sum of electronic and thermal Free Energies= -306.504565 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.362 20.815 78.840 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.401 Vibrational 60.585 14.853 13.169 Vibration 1 0.597 1.971 4.319 Vibration 2 0.608 1.936 3.162 Vibration 3 0.647 1.811 1.959 Vibration 4 0.750 1.513 1.040 Vibration 5 0.852 1.258 0.667 Vibration 6 0.947 1.054 0.468 Vibration 7 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.121303D-28 -28.916129 -66.581847 Total V=0 0.893749D+14 13.951216 32.123861 Vib (Bot) 0.294439D-41 -41.531004 -95.628671 Vib (Bot) 1 0.320722D+01 0.506129 1.165406 Vib (Bot) 2 0.175921D+01 0.245318 0.564866 Vib (Bot) 3 0.898817D+00 -0.046329 -0.106676 Vib (Bot) 4 0.475960D+00 -0.322429 -0.742421 Vib (Bot) 5 0.332002D+00 -0.478859 -1.102613 Vib (Bot) 6 0.255966D+00 -0.591818 -1.362711 Vib (Bot) 7 0.237180D+00 -0.624922 -1.438936 Vib (V=0) 0.216940D+02 1.336340 3.077037 Vib (V=0) 1 0.374596D+01 0.573564 1.320679 Vib (V=0) 2 0.232889D+01 0.367148 0.845390 Vib (V=0) 3 0.152853D+01 0.184274 0.424306 Vib (V=0) 4 0.119032D+01 0.075663 0.174220 Vib (V=0) 5 0.110019D+01 0.041467 0.095481 Vib (V=0) 6 0.106171D+01 0.026006 0.059881 Vib (V=0) 7 0.105340D+01 0.022594 0.052025 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.131340D+06 5.118396 11.785541 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000568 0.000003821 0.000001892 2 8 0.000025926 -0.000003473 0.000005372 3 6 -0.000027905 0.000001584 -0.000016014 4 6 -0.000000211 0.000005824 -0.000002746 5 1 -0.000001202 -0.000003974 0.000001898 6 1 0.000002329 0.000000558 0.000000885 7 6 -0.000005220 -0.000007075 0.000001585 8 1 0.000000090 0.000002496 -0.000000088 9 1 0.000000910 0.000001164 -0.000000750 10 1 0.000000632 0.000001661 -0.000000923 11 8 -0.000000555 -0.000001506 0.000006577 12 1 0.000005774 -0.000001081 0.000002313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027905 RMS 0.000007484 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025209 RMS 0.000005150 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 --- -0.00424 0.00030 0.01386 0.02612 0.03320 Eigenvalues --- 0.04293 0.04770 0.05536 0.05555 0.10016 Eigenvalues --- 0.10324 0.12342 0.12457 0.13278 0.13947 Eigenvalues --- 0.18916 0.20273 0.21519 0.24900 0.32812 Eigenvalues --- 0.33662 0.34153 0.34545 0.35210 0.35989 Eigenvalues --- 0.36241 0.36371 0.42766 0.64214 0.88330 Eigenvectors required to have negative eigenvalues: D9 D10 A5 A4 A6 1 0.70524 0.69836 -0.06367 -0.05749 0.05243 D2 D1 A9 A8 A2 1 0.04058 0.03802 -0.01964 0.01746 -0.01374 Angle between quadratic step and forces= 66.65 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011673 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 2.59489 -0.00001 0.00000 -0.00001 -0.00001 2.59488 R2 2.84253 0.00000 0.00000 0.00001 0.00001 2.84254 R3 2.26344 -0.00000 0.00000 -0.00000 -0.00000 2.26343 R4 2.63370 -0.00003 0.00000 -0.00010 -0.00010 2.63360 R5 2.49233 0.00000 0.00000 0.00001 0.00001 2.49234 R6 2.04662 0.00000 0.00000 0.00001 0.00001 2.04664 R7 2.04373 0.00000 0.00000 0.00000 0.00000 2.04373 R8 2.04419 -0.00000 0.00000 -0.00000 -0.00000 2.04419 R9 2.05381 0.00000 0.00000 0.00000 0.00000 2.05381 R10 2.06293 -0.00000 0.00000 -0.00001 -0.00001 2.06292 R11 2.06239 0.00000 0.00000 0.00000 0.00000 2.06240 A1 1.91579 0.00000 0.00000 0.00001 0.00001 1.91580 A2 2.16645 -0.00001 0.00000 -0.00003 -0.00003 2.16642 A3 2.20092 0.00000 0.00000 0.00002 0.00002 2.20094 A4 2.09311 -0.00000 0.00000 0.00002 0.00002 2.09313 A5 2.16533 0.00001 0.00000 0.00006 0.00006 2.16538 A6 1.95422 0.00000 0.00000 0.00005 0.00005 1.95427 A7 2.16237 -0.00001 0.00000 -0.00010 -0.00010 2.16227 A8 2.08586 -0.00001 0.00000 -0.00008 -0.00008 2.08578 A9 2.13241 0.00001 0.00000 0.00007 0.00007 2.13249 A10 2.06481 0.00000 0.00000 0.00001 0.00001 2.06483 A11 1.90979 -0.00000 0.00000 -0.00001 -0.00001 1.90978 A12 1.91677 0.00000 0.00000 0.00003 0.00003 1.91680 A13 1.92011 -0.00000 0.00000 -0.00003 -0.00003 1.92008 A14 1.91930 0.00000 0.00000 0.00003 0.00003 1.91933 A15 1.92327 -0.00000 0.00000 -0.00003 -0.00003 1.92324 A16 1.87439 0.00000 0.00000 0.00002 0.00002 1.87441 D1 3.12355 0.00000 0.00000 0.00015 0.00015 3.12370 D2 -0.01175 0.00000 0.00000 0.00016 0.00016 -0.01158 D3 3.11011 -0.00000 0.00000 0.00012 0.00012 3.11023 D4 -1.06475 0.00000 0.00000 0.00016 0.00016 -1.06459 D5 0.99478 0.00000 0.00000 0.00019 0.00019 0.99496 D6 -0.03794 -0.00000 0.00000 0.00011 0.00011 -0.03783 D7 2.07039 -0.00000 0.00000 0.00015 0.00015 2.07054 D8 -2.15327 0.00000 0.00000 0.00018 0.00018 -2.15309 D9 1.21126 0.00000 0.00000 -0.00002 -0.00002 1.21124 D10 -1.98264 0.00000 0.00000 -0.00002 -0.00002 -1.98266 D11 3.09402 -0.00000 0.00000 -0.00002 -0.00002 3.09400 D12 -0.06286 -0.00000 0.00000 -0.00002 -0.00002 -0.06288 D13 0.01088 -0.00000 0.00000 -0.00003 -0.00003 0.01085 D14 3.13719 -0.00000 0.00000 -0.00003 -0.00003 3.13716 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-3.195490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3732 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5042 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1978 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3937 -DE/DX = 0.0 ! ! R5 R(3,4) 1.3189 -DE/DX = 0.0 ! ! R6 R(3,12) 1.083 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0815 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0817 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,9) 1.0917 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0914 -DE/DX = 0.0 ! ! A1 A(2,1,7) 109.7667 -DE/DX = 0.0 ! ! A2 A(2,1,11) 124.1285 -DE/DX = 0.0 ! ! A3 A(7,1,11) 126.1036 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.9263 -DE/DX = 0.0 ! ! A5 A(2,3,4) 124.0642 -DE/DX = 0.0 ! ! A6 A(2,3,12) 111.9686 -DE/DX = 0.0 ! ! A7 A(4,3,12) 123.8946 -DE/DX = 0.0 ! ! A8 A(3,4,5) 119.5109 -DE/DX = 0.0 ! ! A9 A(3,4,6) 122.1784 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3051 -DE/DX = 0.0 ! ! A11 A(1,7,8) 109.4229 -DE/DX = 0.0 ! ! A12 A(1,7,9) 109.8228 -DE/DX = 0.0 ! ! A13 A(1,7,10) 110.0141 -DE/DX = 0.0 ! ! A14 A(8,7,9) 109.968 -DE/DX = 0.0 ! ! A15 A(8,7,10) 110.1954 -DE/DX = 0.0 ! ! A16 A(9,7,10) 107.3947 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 178.9662 -DE/DX = 0.0 ! ! D2 D(11,1,2,3) -0.6729 -DE/DX = 0.0 ! ! D3 D(2,1,7,8) 178.196 -DE/DX = 0.0 ! ! D4 D(2,1,7,9) -61.0059 -DE/DX = 0.0 ! ! D5 D(2,1,7,10) 56.9965 -DE/DX = 0.0 ! ! D6 D(11,1,7,8) -2.1737 -DE/DX = 0.0 ! ! D7 D(11,1,7,9) 118.6244 -DE/DX = 0.0 ! ! D8 D(11,1,7,10) -123.3732 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 69.4001 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -113.5972 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 177.2744 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -3.6016 -DE/DX = 0.0 ! ! D13 D(12,3,4,5) 0.6235 -DE/DX = 0.0 ! ! D14 D(12,3,4,6) 179.7475 -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 0.689817D+00 0.175334D+01 0.584851D+01 x -0.540503D+00 -0.137382D+01 -0.458257D+01 y -0.108858D-02 -0.276689D-02 -0.922934D-02 z 0.428606D+00 0.108941D+01 0.363387D+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 0.559383D+02 0.828920D+01 0.922298D+01 aniso 0.228993D+02 0.339333D+01 0.377559D+01 xx 0.621762D+02 0.921357D+01 0.102515D+02 yx 0.715260D+01 0.105991D+01 0.117930D+01 yy 0.484137D+02 0.717417D+01 0.798234D+01 zx 0.846442D+01 0.125430D+01 0.139559D+01 zy 0.184221D+01 0.272988D+00 0.303740D+00 zz 0.572250D+02 0.847987D+01 0.943512D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00181918 0.02586995 0.00258486 8 2.03250214 -0.00718689 1.61772843 6 4.48174796 0.00530712 0.64953495 6 5.51677700 1.95693495 -0.50440675 1 7.45952745 1.84318452 -1.12858768 1 4.47780219 3.67729905 -0.87801919 6 -2.41567648 -0.04439349 1.49615259 1 -4.01528227 0.04307000 0.21095183 1 -2.50021544 -1.77929493 2.60909923 1 -2.47586211 1.53873648 2.81658756 8 0.17444086 0.08804323 -2.25340510 1 5.46962159 -1.74332733 1.04329537 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.689817D+00 0.175334D+01 0.584851D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.689817D+00 0.175334D+01 0.584851D+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 0.559383D+02 0.828920D+01 0.922298D+01 aniso 0.228993D+02 0.339333D+01 0.377559D+01 xx 0.673692D+02 0.998308D+01 0.111077D+02 yx 0.589522D+01 0.873581D+00 0.971990D+00 yy 0.484086D+02 0.717342D+01 0.798151D+01 zx -0.434532D+01 -0.643911D+00 -0.716447D+00 zy -0.445736D+01 -0.660512D+00 -0.734919D+00 zz 0.520371D+02 0.771111D+01 0.857977D+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 C-O-C-C scan TS1\\0,1\C,-0.00048 40751,0.0136868731,0.0016257865\O,-0.0024841196,-0.0059743168,1.374640 2912\C,1.2042592269,0.0004572968,2.0718545326\C,2.0222487483,1.0337586 024,2.1232322943\H,2.9198700126,0.9733017661,2.7234404624\H,1.83485621 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KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 12 minutes 48.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.1 seconds. File lengths (MBytes): RWF= 47 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 11:25:02 2025.