Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122262/Gau-1318199.inp" -scrdir="/scratch/webmo-1704971/122262/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1318200. 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 9-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- C4H4O3 succinic anhydride C2v ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 O 5 B5 1 A4 2 D3 0 O 3 B6 4 A5 5 D4 0 H 2 B7 1 A6 5 D5 0 H 2 B8 1 A7 5 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 Variables: B1 1.52776 B2 1.51695 B3 1.38969 B4 1.51695 B5 1.18832 B6 1.18832 B7 1.09057 B8 1.09057 B9 1.09057 B10 1.09057 A1 104.73228 A2 109.449 A3 104.73228 A4 128.99643 A5 121.55457 A6 113.89695 A7 113.89695 A8 113.89695 A9 113.89695 D1 0. D2 0. D3 -180. D4 -180. D5 118.3367 D6 -118.3367 D7 118.3367 D8 -118.3367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 estimate D2E/DX2 ! ! R2 R(1,5) 1.5169 estimate D2E/DX2 ! ! R3 R(1,10) 1.0906 estimate D2E/DX2 ! ! R4 R(1,11) 1.0906 estimate D2E/DX2 ! ! R5 R(2,3) 1.5169 estimate D2E/DX2 ! ! R6 R(2,8) 1.0906 estimate D2E/DX2 ! ! R7 R(2,9) 1.0906 estimate D2E/DX2 ! ! R8 R(3,4) 1.3897 estimate D2E/DX2 ! ! R9 R(3,7) 1.1883 estimate D2E/DX2 ! ! R10 R(4,5) 1.3897 estimate D2E/DX2 ! ! R11 R(5,6) 1.1883 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.7323 estimate D2E/DX2 ! ! A2 A(2,1,10) 113.8969 estimate D2E/DX2 ! ! A3 A(2,1,11) 113.8969 estimate D2E/DX2 ! ! A4 A(5,1,10) 108.4623 estimate D2E/DX2 ! ! A5 A(5,1,11) 108.4623 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.1667 estimate D2E/DX2 ! ! A7 A(1,2,3) 104.7323 estimate D2E/DX2 ! ! A8 A(1,2,8) 113.8969 estimate D2E/DX2 ! ! A9 A(1,2,9) 113.8969 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.4623 estimate D2E/DX2 ! ! A11 A(3,2,9) 108.4623 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.1667 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.449 estimate D2E/DX2 ! ! A14 A(2,3,7) 128.9964 estimate D2E/DX2 ! ! A15 A(4,3,7) 121.5546 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.6374 estimate D2E/DX2 ! ! A17 A(1,5,4) 109.449 estimate D2E/DX2 ! ! A18 A(1,5,6) 128.9964 estimate D2E/DX2 ! ! A19 A(4,5,6) 121.5546 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,8) 118.3367 estimate D2E/DX2 ! ! D3 D(5,1,2,9) -118.3367 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 118.3367 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -123.3266 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -118.3367 estimate D2E/DX2 ! ! D8 D(11,1,2,8) 0.0 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 123.3266 estimate D2E/DX2 ! ! D10 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(10,1,5,4) -121.9635 estimate D2E/DX2 ! ! D13 D(10,1,5,6) 58.0365 estimate D2E/DX2 ! ! D14 D(11,1,5,4) 121.9635 estimate D2E/DX2 ! ! D15 D(11,1,5,6) -58.0365 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -121.9635 estimate D2E/DX2 ! ! D19 D(8,2,3,7) 58.0365 estimate D2E/DX2 ! ! D20 D(9,2,3,4) 121.9635 estimate D2E/DX2 ! ! D21 D(9,2,3,7) -58.0365 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D23 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D24 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D25 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 65 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.527756 3 6 0 1.467077 0.000000 1.913520 4 8 0 2.247824 0.000000 0.763878 5 6 0 1.467077 -0.000000 -0.385764 6 8 0 1.955408 -0.000000 -1.469104 7 8 0 1.955408 0.000000 2.996860 8 1 0 -0.473267 0.877605 1.969538 9 1 0 -0.473267 -0.877605 1.969538 10 1 0 -0.473267 -0.877605 -0.441782 11 1 0 -0.473267 0.877605 -0.441782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527756 0.000000 3 C 2.411198 1.516947 0.000000 4 O 2.374073 2.374073 1.389692 0.000000 5 C 1.516947 2.411198 2.299284 1.389692 0.000000 6 O 2.445790 3.578378 3.417691 2.252047 1.188315 7 O 3.578378 2.445790 1.188315 2.252047 3.417691 8 H 2.207545 1.090570 2.130320 3.102925 3.175307 9 H 2.207545 1.090570 2.130320 3.102925 3.175307 10 H 1.090570 2.207545 3.175307 3.102925 2.130320 11 H 1.090570 2.207545 3.175307 3.102925 2.130320 6 7 8 9 10 6 O 0.000000 7 O 4.465964 0.000000 8 H 4.300339 2.779216 0.000000 9 H 4.300339 2.779216 1.755210 0.000000 10 H 2.779216 4.300339 2.982487 2.411321 0.000000 11 H 2.779216 4.300339 2.411321 2.982487 1.755210 11 11 H 0.000000 Stoichiometry C4H4O3 Framework group C2V[C2(O),SGV(C4O2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.763878 -1.249634 2 6 0 0.000000 0.763878 -1.249634 3 6 0 0.000000 1.149642 0.217443 4 8 0 0.000000 -0.000000 0.998190 5 6 0 -0.000000 -1.149642 0.217443 6 8 0 -0.000000 -2.232982 0.705774 7 8 0 0.000000 2.232982 0.705774 8 1 0 0.877605 1.205660 -1.722901 9 1 0 -0.877605 1.205660 -1.722901 10 1 0 -0.877605 -1.205660 -1.722901 11 1 0 0.877605 -1.205660 -1.722901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9393411 2.3594092 1.7243863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 76 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 294.1142482842 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+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= 213 RedAO= T EigKep= 1.10D-05 NBF= 76 32 36 69 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 36 69 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. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A2) (A2) (A1) (A1) (A1) (B1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 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) = -380.649286188 A.U. after 12 cycles NFock= 12 Conv=0.11D-08 -V/T= 2.0036 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21174 -19.14829 -19.14828 -10.33694 -10.33692 Alpha occ. eigenvalues -- -10.22683 -10.22659 -1.15995 -1.09752 -1.05770 Alpha occ. eigenvalues -- -0.84681 -0.73224 -0.66738 -0.59455 -0.54452 Alpha occ. eigenvalues -- -0.50958 -0.49693 -0.46501 -0.45837 -0.45370 Alpha occ. eigenvalues -- -0.45355 -0.41311 -0.38544 -0.35240 -0.32953 Alpha occ. eigenvalues -- -0.30182 Alpha virt. eigenvalues -- -0.04549 -0.02840 -0.01767 0.01650 0.02232 Alpha virt. eigenvalues -- 0.02361 0.05488 0.05927 0.05978 0.06842 Alpha virt. eigenvalues -- 0.07030 0.10431 0.10618 0.11260 0.11508 Alpha virt. eigenvalues -- 0.11774 0.12575 0.14969 0.16754 0.17014 Alpha virt. eigenvalues -- 0.18903 0.19133 0.22990 0.23646 0.23755 Alpha virt. eigenvalues -- 0.23761 0.24787 0.26274 0.27669 0.27923 Alpha virt. eigenvalues -- 0.29032 0.29382 0.30131 0.30980 0.31680 Alpha virt. eigenvalues -- 0.32774 0.33751 0.37795 0.38469 0.39122 Alpha virt. eigenvalues -- 0.41880 0.42935 0.44875 0.48331 0.48929 Alpha virt. eigenvalues -- 0.49117 0.54694 0.55697 0.56731 0.57967 Alpha virt. eigenvalues -- 0.61257 0.62682 0.63992 0.68232 0.68361 Alpha virt. eigenvalues -- 0.69522 0.69712 0.70472 0.75210 0.75539 Alpha virt. eigenvalues -- 0.79125 0.82136 0.83911 0.95169 0.95576 Alpha virt. eigenvalues -- 0.99138 0.99965 1.05840 1.05840 1.06433 Alpha virt. eigenvalues -- 1.08160 1.08886 1.08886 1.10664 1.10971 Alpha virt. eigenvalues -- 1.12711 1.14224 1.15422 1.15591 1.16220 Alpha virt. eigenvalues -- 1.19063 1.23372 1.27011 1.30448 1.36331 Alpha virt. eigenvalues -- 1.37694 1.41011 1.44235 1.50716 1.53435 Alpha virt. eigenvalues -- 1.56853 1.60579 1.64718 1.66045 1.66946 Alpha virt. eigenvalues -- 1.74402 1.77368 1.79212 1.82345 1.83279 Alpha virt. eigenvalues -- 1.85051 1.90295 1.91088 2.06659 2.08621 Alpha virt. eigenvalues -- 2.11135 2.11601 2.19588 2.24085 2.25676 Alpha virt. eigenvalues -- 2.29392 2.30438 2.35894 2.38387 2.42445 Alpha virt. eigenvalues -- 2.51136 2.55315 2.56199 2.63725 2.64215 Alpha virt. eigenvalues -- 2.65872 2.72691 2.77695 2.78911 2.83169 Alpha virt. eigenvalues -- 2.88809 2.91892 3.08079 3.13188 3.19436 Alpha virt. eigenvalues -- 3.27648 3.28306 3.29029 3.33458 3.34023 Alpha virt. eigenvalues -- 3.35406 3.37750 3.41970 3.45905 3.49966 Alpha virt. eigenvalues -- 3.52116 3.52861 3.54296 3.57728 3.62823 Alpha virt. eigenvalues -- 3.64287 3.68933 3.72717 3.80648 3.86763 Alpha virt. eigenvalues -- 4.11608 4.12160 4.21819 4.30080 4.40291 Alpha virt. eigenvalues -- 4.55418 4.94838 5.01466 5.05877 5.14660 Alpha virt. eigenvalues -- 5.18598 5.38662 5.68905 6.01278 6.17225 Alpha virt. eigenvalues -- 6.73426 6.77067 6.81426 6.84298 6.85645 Alpha virt. eigenvalues -- 7.00173 7.02443 7.05509 7.08451 7.10058 Alpha virt. eigenvalues -- 7.19445 7.19726 7.22079 7.46367 7.49767 Alpha virt. eigenvalues -- 23.88466 23.94953 24.07788 24.15174 49.94366 Alpha virt. eigenvalues -- 49.97305 50.05539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375618 -0.121304 0.148148 -0.035166 0.046416 0.012885 2 C -0.121304 5.375618 0.046416 -0.035166 0.148148 -0.019334 3 C 0.148148 0.046416 5.063222 0.154751 -0.168423 -0.000012 4 O -0.035166 -0.035166 0.154751 8.137281 0.154751 0.016033 5 C 0.046416 0.148148 -0.168423 0.154751 5.063222 0.313622 6 O 0.012885 -0.019334 -0.000012 0.016033 0.313622 8.095136 7 O -0.019334 0.012885 0.313622 0.016033 -0.000012 0.001073 8 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 9 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 10 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 11 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 7 8 9 10 11 1 C -0.019334 -0.052926 -0.052926 0.437588 0.437588 2 C 0.012885 0.437588 0.437588 -0.052926 -0.052926 3 C 0.313622 -0.047163 -0.047163 0.013871 0.013871 4 O 0.016033 0.001667 0.001667 0.001667 0.001667 5 C -0.000012 0.013871 0.013871 -0.047163 -0.047163 6 O 0.001073 -0.000044 -0.000044 -0.000517 -0.000517 7 O 8.095136 -0.000517 -0.000517 -0.000044 -0.000044 8 H -0.000517 0.538495 -0.031780 0.004368 -0.010361 9 H -0.000517 -0.031780 0.538495 -0.010361 0.004368 10 H -0.000044 0.004368 -0.010361 0.538495 -0.031780 11 H -0.000044 -0.010361 0.004368 -0.031780 0.538495 Mulliken charges: 1 1 C -0.176587 2 C -0.176587 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 8 H 0.146801 9 H 0.146801 10 H 0.146801 11 H 0.146801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117015 2 C 0.117015 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 Electronic spatial extent (au): = 662.1330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6174 Tot= 4.6174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7778 YY= -52.0892 ZZ= -39.6593 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0643 YY= -9.2471 ZZ= 3.1828 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.0508 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2669 XZZ= -0.0000 YZZ= 0.0000 YYZ= -12.1644 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3291 YYYY= -608.0930 ZZZZ= -253.0761 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -88.7429 XXZZ= -44.8645 YYZZ= -131.6917 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.941142482842D+02 E-N=-1.480429500679D+03 KE= 3.793011600179D+02 Symmetry A1 KE= 2.146231291266D+02 Symmetry A2 KE= 6.001821369117D+00 Symmetry B1 KE= 1.029141925808D+01 Symmetry B2 KE= 1.483847902641D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003581 -0.000000000 -0.000005987 2 6 -0.000003581 0.000000000 0.000005987 3 6 -0.000012563 0.000000000 -0.000000557 4 8 0.000012438 -0.000000000 -0.000000000 5 6 -0.000012563 0.000000000 0.000000557 6 8 -0.000000157 -0.000000000 -0.000006104 7 8 -0.000000157 0.000000000 0.000006104 8 1 0.000005041 0.000004981 -0.000000261 9 1 0.000005041 -0.000004981 -0.000000261 10 1 0.000005041 -0.000004981 0.000000261 11 1 0.000005041 0.000004981 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012563 RMS 0.000005057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009556 RMS 0.000003177 Search for a local minimum. Step number 1 out of a maximum of 65 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00474 0.00769 0.00837 0.01233 0.04110 Eigenvalues --- 0.04177 0.05306 0.05643 0.08616 0.08661 Eigenvalues --- 0.08675 0.10850 0.22671 0.24753 0.25000 Eigenvalues --- 0.25000 0.29060 0.29561 0.30609 0.34747 Eigenvalues --- 0.34747 0.34747 0.34747 0.45024 0.46186 Eigenvalues --- 1.10921 1.10921 RFO step: Lambda= 0.00000000D+00 EMin= 4.74202471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002562 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.71D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88704 0.00000 0.00000 0.00001 0.00001 2.88705 R2 2.86661 -0.00001 0.00000 -0.00002 -0.00002 2.86659 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R5 2.86661 -0.00001 0.00000 -0.00002 -0.00002 2.86659 R6 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R7 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R8 2.62614 0.00001 0.00000 0.00002 0.00002 2.62616 R9 2.24559 0.00001 0.00000 0.00000 0.00000 2.24559 R10 2.62614 0.00001 0.00000 0.00002 0.00002 2.62616 R11 2.24559 0.00001 0.00000 0.00000 0.00000 2.24559 A1 1.82792 0.00000 0.00000 0.00000 0.00000 1.82792 A2 1.98788 -0.00000 0.00000 0.00001 0.00001 1.98788 A3 1.98788 -0.00000 0.00000 0.00001 0.00001 1.98788 A4 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A5 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A6 1.87041 0.00000 0.00000 0.00006 0.00006 1.87047 A7 1.82792 0.00000 0.00000 0.00000 0.00000 1.82792 A8 1.98788 -0.00000 0.00000 0.00001 0.00001 1.98788 A9 1.98788 -0.00000 0.00000 0.00001 0.00001 1.98788 A10 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A11 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A12 1.87041 0.00000 0.00000 0.00006 0.00006 1.87047 A13 1.91025 0.00000 0.00000 0.00001 0.00001 1.91025 A14 2.25141 -0.00000 0.00000 -0.00002 -0.00002 2.25140 A15 2.12153 0.00000 0.00000 0.00001 0.00001 2.12154 A16 1.94844 -0.00000 0.00000 -0.00002 -0.00002 1.94843 A17 1.91025 0.00000 0.00000 0.00001 0.00001 1.91025 A18 2.25141 -0.00000 0.00000 -0.00002 -0.00002 2.25140 A19 2.12153 0.00000 0.00000 0.00001 0.00001 2.12154 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.06537 -0.00000 0.00000 -0.00005 -0.00005 2.06532 D3 -2.06537 0.00000 0.00000 0.00005 0.00005 -2.06532 D4 2.06537 -0.00000 0.00000 -0.00005 -0.00005 2.06532 D5 -2.15246 -0.00000 0.00000 -0.00009 -0.00009 -2.15255 D6 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D7 -2.06537 0.00000 0.00000 0.00005 0.00005 -2.06532 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.15246 0.00000 0.00000 0.00009 0.00009 2.15255 D10 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -2.12866 0.00000 0.00000 0.00001 0.00001 -2.12865 D13 1.01293 0.00000 0.00000 0.00001 0.00001 1.01294 D14 2.12866 -0.00000 0.00000 -0.00001 -0.00001 2.12865 D15 -1.01293 -0.00000 0.00000 -0.00001 -0.00001 -1.01294 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D18 -2.12866 0.00000 0.00000 0.00001 0.00001 -2.12865 D19 1.01293 0.00000 0.00000 0.00001 0.00001 1.01294 D20 2.12866 -0.00000 0.00000 -0.00001 -0.00001 2.12865 D21 -1.01293 -0.00000 0.00000 -0.00001 -0.00001 -1.01294 D22 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000067 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.652022D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5169 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5169 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3897 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1883 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.7323 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.8969 -DE/DX = 0.0 ! ! A3 A(2,1,11) 113.8969 -DE/DX = 0.0 ! ! A4 A(5,1,10) 108.4623 -DE/DX = 0.0 ! ! A5 A(5,1,11) 108.4623 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.1667 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.7323 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.8969 -DE/DX = 0.0 ! ! A9 A(1,2,9) 113.8969 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4623 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.4623 -DE/DX = 0.0 ! ! A12 A(8,2,9) 107.1667 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.449 -DE/DX = 0.0 ! ! A14 A(2,3,7) 128.9964 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.5546 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.6374 -DE/DX = 0.0 ! ! A17 A(1,5,4) 109.449 -DE/DX = 0.0 ! ! A18 A(1,5,6) 128.9964 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.5546 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 118.3367 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -118.3367 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 118.3367 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -123.3266 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -118.3367 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 0.0 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 123.3266 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(10,1,5,4) -121.9635 -DE/DX = 0.0 ! ! D13 D(10,1,5,6) 58.0365 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 121.9635 -DE/DX = 0.0 ! ! D15 D(11,1,5,6) -58.0365 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -121.9635 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 58.0365 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 121.9635 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -58.0365 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 0.000000 0.000000 1.527756 3 6 0 1.467077 0.000000 1.913520 4 8 0 2.247824 -0.000000 0.763878 5 6 0 1.467077 -0.000000 -0.385764 6 8 0 1.955408 -0.000000 -1.469104 7 8 0 1.955408 0.000000 2.996860 8 1 0 -0.473267 0.877605 1.969538 9 1 0 -0.473267 -0.877605 1.969538 10 1 0 -0.473267 -0.877605 -0.441782 11 1 0 -0.473267 0.877605 -0.441782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527756 0.000000 3 C 2.411198 1.516947 0.000000 4 O 2.374073 2.374073 1.389692 0.000000 5 C 1.516947 2.411198 2.299284 1.389692 0.000000 6 O 2.445790 3.578378 3.417691 2.252047 1.188315 7 O 3.578378 2.445790 1.188315 2.252047 3.417691 8 H 2.207545 1.090570 2.130320 3.102925 3.175307 9 H 2.207545 1.090570 2.130320 3.102925 3.175307 10 H 1.090570 2.207545 3.175307 3.102925 2.130320 11 H 1.090570 2.207545 3.175307 3.102925 2.130320 6 7 8 9 10 6 O 0.000000 7 O 4.465964 0.000000 8 H 4.300339 2.779216 0.000000 9 H 4.300339 2.779216 1.755210 0.000000 10 H 2.779216 4.300339 2.982487 2.411321 0.000000 11 H 2.779216 4.300339 2.411321 2.982487 1.755210 11 11 H 0.000000 Stoichiometry C4H4O3 Framework group C2V[C2(O),SGV(C4O2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.763878 -1.249634 2 6 0 0.000000 0.763878 -1.249634 3 6 0 -0.000000 1.149642 0.217443 4 8 0 0.000000 -0.000000 0.998190 5 6 0 -0.000000 -1.149642 0.217443 6 8 0 0.000000 -2.232982 0.705774 7 8 0 0.000000 2.232982 0.705774 8 1 0 0.877605 1.205660 -1.722901 9 1 0 -0.877605 1.205660 -1.722901 10 1 0 -0.877605 -1.205660 -1.722901 11 1 0 0.877605 -1.205660 -1.722901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9393411 2.3594092 1.7243863 B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 O,5,B5,1,A4,2,D3,0 O,3,B6,4,A5,5,D4,0 H,2,B7,1,A6,5,D5,0 H,2,B8,1,A7,5,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 Variables: B1=1.52775601 B2=1.51694719 B3=1.38969155 B4=1.51694719 B5=1.18831508 B6=1.18831508 B7=1.09057041 B8=1.09057041 B9=1.09057041 B10=1.09057041 A1=104.73227972 A2=109.44900316 A3=104.73227972 A4=128.99643214 A5=121.55456471 A6=113.8969473 A7=113.8969473 A8=113.8969473 A9=113.8969473 D1=0. D2=0. D3=180. D4=180. D5=118.33670047 D6=-118.33670047 D7=118.33670047 D8=-118.33670047 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H4O3\BESSELMAN\09-Mar -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O3 suc cinic anhydride C2v\\0,1\C,0.,-0.0000000121,0.\C,0.0000000048,0.000000 0083,1.5277560113\C,1.4670770002,0.0000000089,1.9135200007\O,2.2478240 006,-0.0000000089,0.7638779986\C,1.467076993,-0.0000000218,-0.38576399 86\O,1.9554080004,-0.0000000378,-1.4691039937\O,1.9554080144,0.0000000 218,2.9968599927\H,-0.4732669819,0.877605037,1.9695383043\H,-0.4732669 874,-0.8776050056,1.9695383277\H,-0.473266995,-0.8776050377,-0.4417822 9\H,-0.4732669895,0.8776050048,-0.4417823134\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-380.6492862\RMSD=1.127e-09\RMSF=5.057e-06\Dipole=-1.81 66192,0.,0.\Quadrupole=2.3663341,4.5086793,-6.8750133,0.,0.,-0.0000002 \PG=C02V [C2(O1),SGV(C4O2),X(H4)]\\@ The archive entry for this job was punched. IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.4 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 13:47:15 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122262/Gau-1318200.chk" ----------------------------- C4H4O3 succinic anhydride C2v ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,-0.0000000121,0. C,0,0.0000000048,0.0000000083,1.5277560113 C,0,1.4670770002,0.0000000089,1.9135200007 O,0,2.2478240006,-0.0000000089,0.7638779986 C,0,1.467076993,-0.0000000218,-0.3857639986 O,0,1.9554080004,-0.0000000378,-1.4691039937 O,0,1.9554080144,0.0000000218,2.9968599927 H,0,-0.4732669819,0.877605037,1.9695383043 H,0,-0.4732669874,-0.8776050056,1.9695383277 H,0,-0.473266995,-0.8776050377,-0.44178229 H,0,-0.4732669895,0.8776050048,-0.4417823134 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5169 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5169 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3897 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.1883 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3897 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.1883 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.7323 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 113.8969 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 113.8969 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 108.4623 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 108.4623 calculate D2E/DX2 analytically ! ! A6 A(10,1,11) 107.1667 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 104.7323 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 113.8969 calculate D2E/DX2 analytically ! ! A9 A(1,2,9) 113.8969 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.4623 calculate D2E/DX2 analytically ! ! A11 A(3,2,9) 108.4623 calculate D2E/DX2 analytically ! ! A12 A(8,2,9) 107.1667 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.449 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 128.9964 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 121.5546 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 111.6374 calculate D2E/DX2 analytically ! ! A17 A(1,5,4) 109.449 calculate D2E/DX2 analytically ! ! A18 A(1,5,6) 128.9964 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 121.5546 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,8) 118.3367 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,9) -118.3367 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,3) 118.3367 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,8) -123.3266 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,3) -118.3367 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(11,1,2,9) 123.3266 calculate D2E/DX2 analytically ! ! D10 D(2,1,5,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(10,1,5,4) -121.9635 calculate D2E/DX2 analytically ! ! D13 D(10,1,5,6) 58.0365 calculate D2E/DX2 analytically ! ! D14 D(11,1,5,4) 121.9635 calculate D2E/DX2 analytically ! ! D15 D(11,1,5,6) -58.0365 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,7) 180.0 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -121.9635 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,7) 58.0365 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,4) 121.9635 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,7) -58.0365 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,5) -180.0 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,1) 0.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 6 0 0.000000 0.000000 1.527756 3 6 0 1.467077 0.000000 1.913520 4 8 0 2.247824 -0.000000 0.763878 5 6 0 1.467077 -0.000000 -0.385764 6 8 0 1.955408 -0.000000 -1.469104 7 8 0 1.955408 0.000000 2.996860 8 1 0 -0.473267 0.877605 1.969538 9 1 0 -0.473267 -0.877605 1.969538 10 1 0 -0.473267 -0.877605 -0.441782 11 1 0 -0.473267 0.877605 -0.441782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527756 0.000000 3 C 2.411198 1.516947 0.000000 4 O 2.374073 2.374073 1.389692 0.000000 5 C 1.516947 2.411198 2.299284 1.389692 0.000000 6 O 2.445790 3.578378 3.417691 2.252047 1.188315 7 O 3.578378 2.445790 1.188315 2.252047 3.417691 8 H 2.207545 1.090570 2.130320 3.102925 3.175307 9 H 2.207545 1.090570 2.130320 3.102925 3.175307 10 H 1.090570 2.207545 3.175307 3.102925 2.130320 11 H 1.090570 2.207545 3.175307 3.102925 2.130320 6 7 8 9 10 6 O 0.000000 7 O 4.465964 0.000000 8 H 4.300339 2.779216 0.000000 9 H 4.300339 2.779216 1.755210 0.000000 10 H 2.779216 4.300339 2.982487 2.411321 0.000000 11 H 2.779216 4.300339 2.411321 2.982487 1.755210 11 11 H 0.000000 Stoichiometry C4H4O3 Framework group C2V[C2(O),SGV(C4O2),X(H4)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.763878 -1.249634 2 6 0 0.000000 0.763878 -1.249634 3 6 0 0.000000 1.149642 0.217443 4 8 0 -0.000000 0.000000 0.998190 5 6 0 -0.000000 -1.149642 0.217443 6 8 0 -0.000000 -2.232982 0.705774 7 8 0 0.000000 2.232982 0.705774 8 1 0 0.877605 1.205660 -1.722901 9 1 0 -0.877605 1.205660 -1.722901 10 1 0 -0.877605 -1.205660 -1.722901 11 1 0 0.877605 -1.205660 -1.722901 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9393411 2.3594092 1.7243863 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 84 symmetry adapted cartesian basis functions of A1 symmetry. There are 32 symmetry adapted cartesian basis functions of A2 symmetry. There are 36 symmetry adapted cartesian basis functions of B1 symmetry. There are 75 symmetry adapted cartesian basis functions of B2 symmetry. There are 76 symmetry adapted basis functions of A1 symmetry. There are 32 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 69 symmetry adapted basis functions of B2 symmetry. 213 basis functions, 326 primitive gaussians, 227 cartesian basis functions 26 alpha electrons 26 beta electrons nuclear repulsion energy 294.1142482842 Hartrees. NAtoms= 11 NActive= 11 NUniq= 5 SFac= 4.00D+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= 213 RedAO= T EigKep= 1.10D-05 NBF= 76 32 36 69 NBsUse= 213 1.00D-06 EigRej= -1.00D+00 NBFU= 76 32 36 69 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122262/Gau-1318200.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) Requested convergence on RMS density matrix=1.00D-08 within 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) = -380.649286188 A.U. after 1 cycles NFock= 1 Conv=0.24D-09 -V/T= 2.0036 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 213 NBasis= 213 NAE= 26 NBE= 26 NFC= 0 NFV= 0 NROrb= 213 NOA= 26 NOB= 26 NVA= 187 NVB= 187 **** Warning!!: The largest alpha MO coefficient is 0.87678994D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 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=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 2.70D-14 5.56D-09 XBig12= 5.65D+01 5.03D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 2.70D-14 5.56D-09 XBig12= 2.15D+01 1.24D+00. 18 vectors produced by pass 2 Test12= 2.70D-14 5.56D-09 XBig12= 1.59D+00 2.68D-01. 18 vectors produced by pass 3 Test12= 2.70D-14 5.56D-09 XBig12= 2.29D-02 3.05D-02. 18 vectors produced by pass 4 Test12= 2.70D-14 5.56D-09 XBig12= 1.57D-04 2.60D-03. 18 vectors produced by pass 5 Test12= 2.70D-14 5.56D-09 XBig12= 9.47D-07 1.88D-04. 16 vectors produced by pass 6 Test12= 2.70D-14 5.56D-09 XBig12= 3.32D-09 1.03D-05. 4 vectors produced by pass 7 Test12= 2.70D-14 5.56D-09 XBig12= 6.85D-12 4.53D-07. 2 vectors produced by pass 8 Test12= 2.70D-14 5.56D-09 XBig12= 1.31D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 130 with 18 vectors. Isotropic polarizability for W= 0.000000 53.10 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 (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) Virtual (A2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (B2) (B2) (A1) (A1) (B1) (A2) (B1) (B2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (A2) (B2) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A2) (B2) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.21174 -19.14829 -19.14828 -10.33694 -10.33692 Alpha occ. eigenvalues -- -10.22683 -10.22659 -1.15995 -1.09752 -1.05770 Alpha occ. eigenvalues -- -0.84681 -0.73224 -0.66738 -0.59455 -0.54452 Alpha occ. eigenvalues -- -0.50958 -0.49693 -0.46501 -0.45837 -0.45370 Alpha occ. eigenvalues -- -0.45355 -0.41311 -0.38544 -0.35240 -0.32953 Alpha occ. eigenvalues -- -0.30182 Alpha virt. eigenvalues -- -0.04549 -0.02840 -0.01767 0.01650 0.02232 Alpha virt. eigenvalues -- 0.02361 0.05488 0.05927 0.05978 0.06842 Alpha virt. eigenvalues -- 0.07030 0.10431 0.10618 0.11260 0.11508 Alpha virt. eigenvalues -- 0.11774 0.12575 0.14969 0.16754 0.17014 Alpha virt. eigenvalues -- 0.18903 0.19133 0.22990 0.23646 0.23755 Alpha virt. eigenvalues -- 0.23761 0.24787 0.26274 0.27669 0.27923 Alpha virt. eigenvalues -- 0.29032 0.29382 0.30131 0.30980 0.31680 Alpha virt. eigenvalues -- 0.32774 0.33751 0.37795 0.38469 0.39122 Alpha virt. eigenvalues -- 0.41880 0.42935 0.44875 0.48331 0.48929 Alpha virt. eigenvalues -- 0.49117 0.54694 0.55697 0.56731 0.57967 Alpha virt. eigenvalues -- 0.61257 0.62682 0.63992 0.68232 0.68361 Alpha virt. eigenvalues -- 0.69522 0.69712 0.70472 0.75210 0.75539 Alpha virt. eigenvalues -- 0.79125 0.82136 0.83911 0.95169 0.95576 Alpha virt. eigenvalues -- 0.99138 0.99965 1.05840 1.05840 1.06433 Alpha virt. eigenvalues -- 1.08160 1.08886 1.08886 1.10664 1.10971 Alpha virt. eigenvalues -- 1.12711 1.14224 1.15422 1.15591 1.16220 Alpha virt. eigenvalues -- 1.19063 1.23372 1.27011 1.30448 1.36331 Alpha virt. eigenvalues -- 1.37694 1.41011 1.44235 1.50716 1.53435 Alpha virt. eigenvalues -- 1.56853 1.60579 1.64718 1.66045 1.66946 Alpha virt. eigenvalues -- 1.74402 1.77368 1.79212 1.82345 1.83279 Alpha virt. eigenvalues -- 1.85051 1.90295 1.91088 2.06659 2.08621 Alpha virt. eigenvalues -- 2.11135 2.11601 2.19588 2.24085 2.25676 Alpha virt. eigenvalues -- 2.29392 2.30438 2.35894 2.38387 2.42445 Alpha virt. eigenvalues -- 2.51136 2.55315 2.56199 2.63725 2.64215 Alpha virt. eigenvalues -- 2.65872 2.72691 2.77695 2.78911 2.83169 Alpha virt. eigenvalues -- 2.88809 2.91892 3.08079 3.13188 3.19436 Alpha virt. eigenvalues -- 3.27648 3.28306 3.29029 3.33458 3.34023 Alpha virt. eigenvalues -- 3.35406 3.37750 3.41970 3.45905 3.49966 Alpha virt. eigenvalues -- 3.52116 3.52861 3.54296 3.57728 3.62823 Alpha virt. eigenvalues -- 3.64287 3.68933 3.72717 3.80648 3.86763 Alpha virt. eigenvalues -- 4.11608 4.12160 4.21819 4.30080 4.40291 Alpha virt. eigenvalues -- 4.55418 4.94838 5.01466 5.05877 5.14660 Alpha virt. eigenvalues -- 5.18598 5.38662 5.68905 6.01278 6.17225 Alpha virt. eigenvalues -- 6.73426 6.77067 6.81426 6.84298 6.85645 Alpha virt. eigenvalues -- 7.00173 7.02443 7.05509 7.08451 7.10058 Alpha virt. eigenvalues -- 7.19445 7.19726 7.22079 7.46367 7.49767 Alpha virt. eigenvalues -- 23.88466 23.94953 24.07788 24.15174 49.94366 Alpha virt. eigenvalues -- 49.97305 50.05539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375618 -0.121304 0.148148 -0.035166 0.046416 0.012885 2 C -0.121304 5.375618 0.046416 -0.035166 0.148148 -0.019334 3 C 0.148148 0.046416 5.063222 0.154751 -0.168423 -0.000012 4 O -0.035166 -0.035166 0.154751 8.137281 0.154751 0.016033 5 C 0.046416 0.148148 -0.168423 0.154751 5.063222 0.313622 6 O 0.012885 -0.019334 -0.000012 0.016033 0.313622 8.095136 7 O -0.019334 0.012885 0.313622 0.016033 -0.000012 0.001073 8 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 9 H -0.052926 0.437588 -0.047163 0.001667 0.013871 -0.000044 10 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 11 H 0.437588 -0.052926 0.013871 0.001667 -0.047163 -0.000517 7 8 9 10 11 1 C -0.019334 -0.052926 -0.052926 0.437588 0.437588 2 C 0.012885 0.437588 0.437588 -0.052926 -0.052926 3 C 0.313622 -0.047163 -0.047163 0.013871 0.013871 4 O 0.016033 0.001667 0.001667 0.001667 0.001667 5 C -0.000012 0.013871 0.013871 -0.047163 -0.047163 6 O 0.001073 -0.000044 -0.000044 -0.000517 -0.000517 7 O 8.095136 -0.000517 -0.000517 -0.000044 -0.000044 8 H -0.000517 0.538495 -0.031780 0.004368 -0.010361 9 H -0.000517 -0.031780 0.538495 -0.010361 0.004368 10 H -0.000044 0.004368 -0.010361 0.538495 -0.031780 11 H -0.000044 -0.010361 0.004368 -0.031780 0.538495 Mulliken charges: 1 1 C -0.176587 2 C -0.176587 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 8 H 0.146801 9 H 0.146801 10 H 0.146801 11 H 0.146801 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.117015 2 C 0.117015 3 C 0.508860 4 O -0.415187 5 C 0.508860 6 O -0.418281 7 O -0.418281 APT charges: 1 1 C -0.047989 2 C -0.047989 3 C 1.223568 4 O -0.959279 5 C 1.223568 6 O -0.760366 7 O -0.760366 8 H 0.032213 9 H 0.032213 10 H 0.032213 11 H 0.032213 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016437 2 C 0.016437 3 C 1.223568 4 O -0.959279 5 C 1.223568 6 O -0.760366 7 O -0.760366 Electronic spatial extent (au): = 662.1330 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -4.6174 Tot= 4.6174 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7778 YY= -52.0892 ZZ= -39.6593 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0643 YY= -9.2471 ZZ= 3.1828 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -2.0508 XYY= -0.0000 XXY= 0.0000 XXZ= -0.2669 XZZ= -0.0000 YZZ= -0.0000 YYZ= -12.1644 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.3291 YYYY= -608.0930 ZZZZ= -253.0761 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -88.7429 XXZZ= -44.8645 YYZZ= -131.6917 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 2.941142482842D+02 E-N=-1.480429500846D+03 KE= 3.793011601382D+02 Symmetry A1 KE= 2.146231291515D+02 Symmetry A2 KE= 6.001821395619D+00 Symmetry B1 KE= 1.029141928660D+01 Symmetry B2 KE= 1.483847903044D+02 Exact polarizability: 37.110 0.000 69.528 0.000 0.000 52.649 Approx polarizability: 56.053 0.000 101.341 0.000 -0.000 72.715 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.6704 0.0003 0.0005 0.0008 2.3713 4.8290 Low frequencies --- 53.4401 140.5551 400.9696 Diagonal vibrational polarizability: 6.9535465 24.1742369 6.9347961 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 A2 B1 A1 Frequencies -- 53.4356 140.5551 400.9696 Red. masses -- 1.8304 15.7123 12.0743 Frc consts -- 0.0031 0.1829 1.1438 IR Inten -- 0.0000 4.3484 11.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.00 0.04 0.00 -0.00 0.00 -0.05 -0.22 2 6 -0.17 -0.00 0.00 0.04 0.00 0.00 -0.00 0.05 -0.22 3 6 -0.01 -0.00 0.00 0.07 -0.00 -0.00 0.00 -0.02 -0.11 4 8 0.00 0.00 0.00 0.74 0.00 -0.00 -0.00 -0.00 -0.34 5 6 0.01 0.00 0.00 0.07 -0.00 0.00 -0.00 0.02 -0.11 6 8 -0.08 -0.00 -0.00 -0.46 -0.00 0.00 -0.00 0.26 0.44 7 8 0.08 0.00 -0.00 -0.46 -0.00 -0.00 -0.00 -0.26 0.44 8 1 -0.38 0.22 -0.19 0.06 -0.02 0.01 0.00 0.02 -0.24 9 1 -0.38 -0.22 0.19 0.06 0.02 -0.01 -0.00 0.02 -0.24 10 1 0.38 -0.22 -0.19 0.06 -0.02 -0.01 -0.00 -0.02 -0.24 11 1 0.38 0.22 0.19 0.06 0.02 0.01 0.00 -0.02 -0.24 4 5 6 B1 A2 B2 Frequencies -- 550.3967 552.3516 556.5400 Red. masses -- 1.9868 3.0077 4.5642 Frc consts -- 0.3546 0.5407 0.8329 IR Inten -- 5.3828 0.0000 7.7022 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.00 -0.07 -0.00 0.00 -0.00 0.16 -0.17 2 6 0.03 0.00 0.00 0.07 -0.00 -0.00 -0.00 0.16 0.17 3 6 0.17 -0.00 0.00 0.27 0.00 -0.00 -0.00 -0.13 0.09 4 8 -0.10 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.13 -0.00 5 6 0.17 -0.00 -0.00 -0.27 0.00 0.00 -0.00 -0.13 -0.09 6 8 -0.07 -0.00 0.00 0.11 0.00 -0.00 0.00 0.01 0.23 7 8 -0.07 0.00 -0.00 -0.11 -0.00 0.00 0.00 0.01 -0.23 8 1 -0.26 0.14 -0.38 -0.17 0.01 -0.42 -0.00 0.30 0.30 9 1 -0.26 -0.14 0.38 -0.17 -0.01 0.42 0.00 0.30 0.30 10 1 -0.26 0.14 0.38 0.17 -0.01 -0.42 -0.00 0.30 -0.30 11 1 -0.26 -0.14 -0.38 0.17 0.01 0.42 0.00 0.30 -0.30 7 8 9 A1 B2 A1 Frequencies -- 625.0930 663.7999 810.4467 Red. masses -- 13.1020 6.9858 7.2777 Frc consts -- 3.0163 1.8136 2.8164 IR Inten -- 2.0593 65.4136 0.6743 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.03 -0.00 0.29 0.25 0.00 -0.03 -0.38 2 6 0.00 -0.10 -0.03 -0.00 0.29 -0.25 0.00 0.03 -0.38 3 6 0.00 -0.43 0.02 0.00 -0.03 -0.27 -0.00 0.05 0.08 4 8 -0.00 -0.00 0.28 -0.00 -0.06 -0.00 0.00 0.00 0.42 5 6 0.00 0.43 0.02 0.00 -0.03 0.27 -0.00 -0.05 0.08 6 8 -0.00 0.44 -0.15 0.00 -0.20 0.04 0.00 -0.08 0.06 7 8 -0.00 -0.44 -0.15 0.00 -0.20 -0.04 0.00 0.08 0.06 8 1 0.01 0.04 0.14 0.03 0.25 -0.24 0.01 0.05 -0.35 9 1 -0.01 0.04 0.14 -0.03 0.25 -0.24 -0.01 0.05 -0.35 10 1 -0.01 -0.04 0.14 0.03 0.25 0.24 -0.01 -0.05 -0.35 11 1 0.01 -0.04 0.14 -0.03 0.25 0.24 0.01 -0.05 -0.35 10 11 12 B1 B2 A1 Frequencies -- 823.4930 914.4087 1019.2288 Red. masses -- 1.5516 8.9324 2.1557 Frc consts -- 0.6199 4.4005 1.3194 IR Inten -- 12.6407 192.4258 5.5477 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 -0.02 -0.17 -0.00 0.22 0.02 2 6 0.08 0.00 0.00 0.00 -0.02 0.17 0.00 -0.22 0.02 3 6 -0.12 0.00 -0.00 -0.00 -0.14 -0.08 -0.00 0.02 -0.02 4 8 0.05 -0.00 -0.00 0.00 0.60 -0.00 0.00 -0.00 0.01 5 6 -0.12 0.00 -0.00 -0.00 -0.14 0.08 0.00 -0.02 -0.02 6 8 0.03 0.00 0.00 0.00 -0.20 -0.02 -0.00 -0.00 0.02 7 8 0.03 -0.00 -0.00 0.00 -0.20 0.02 0.00 0.00 0.02 8 1 -0.20 0.44 -0.10 -0.01 0.14 0.30 -0.01 -0.44 -0.18 9 1 -0.20 -0.44 0.10 0.01 0.14 0.30 0.01 -0.44 -0.18 10 1 -0.20 0.44 0.10 -0.01 0.14 -0.30 0.01 0.44 -0.18 11 1 -0.20 -0.44 -0.10 0.01 0.14 -0.30 -0.01 0.44 -0.18 13 14 15 A2 B2 B1 Frequencies -- 1031.5770 1048.1418 1172.4972 Red. masses -- 2.3969 5.2290 1.2620 Frc consts -- 1.5028 3.3846 1.0222 IR Inten -- 0.0000 312.4051 2.3991 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.00 0.00 0.00 0.09 0.21 -0.05 0.00 0.00 2 6 -0.19 -0.00 0.00 -0.00 0.09 -0.21 -0.05 0.00 0.00 3 6 0.16 0.00 -0.00 -0.00 -0.19 0.30 0.09 -0.00 -0.00 4 8 0.00 0.00 0.00 0.00 0.15 -0.00 -0.03 0.00 0.00 5 6 -0.16 -0.00 -0.00 -0.00 -0.19 -0.30 0.09 -0.00 -0.00 6 8 0.03 -0.00 0.00 0.00 0.02 0.03 -0.01 -0.00 0.00 7 8 -0.03 0.00 0.00 0.00 0.02 -0.03 -0.01 -0.00 -0.00 8 1 0.13 -0.18 0.41 0.05 -0.18 -0.35 0.00 0.32 0.38 9 1 0.13 0.18 -0.41 -0.05 -0.18 -0.35 0.00 -0.32 -0.38 10 1 -0.13 0.18 0.41 0.05 -0.18 0.35 0.00 0.32 -0.38 11 1 -0.13 -0.18 -0.41 -0.05 -0.18 0.35 0.00 -0.32 0.38 16 17 18 A1 A2 A1 Frequencies -- 1218.8093 1257.0025 1299.4021 Red. masses -- 7.6886 1.1119 1.7660 Frc consts -- 6.7293 1.0351 1.7568 IR Inten -- 176.5156 0.0000 18.2174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.18 -0.18 -0.05 -0.00 0.00 -0.00 0.13 -0.03 2 6 0.00 -0.18 -0.18 0.05 0.00 0.00 0.00 -0.13 -0.03 3 6 0.00 -0.16 0.37 0.04 0.00 -0.00 -0.00 0.05 -0.10 4 8 0.00 -0.00 -0.29 0.00 -0.00 0.00 0.00 -0.00 0.05 5 6 -0.00 0.16 0.37 -0.04 -0.00 -0.00 0.00 -0.05 -0.10 6 8 0.00 -0.10 -0.03 0.01 0.00 0.00 -0.00 -0.01 0.03 7 8 -0.00 0.10 -0.03 -0.01 -0.00 0.00 -0.00 0.01 0.03 8 1 0.03 0.22 0.24 -0.02 0.43 0.25 0.00 0.31 0.37 9 1 -0.03 0.22 0.24 -0.02 -0.43 -0.25 -0.00 0.31 0.37 10 1 -0.03 -0.22 0.24 0.02 -0.43 0.25 -0.00 -0.31 0.37 11 1 0.03 -0.22 0.24 0.02 0.43 -0.25 0.00 -0.31 0.37 19 20 21 B2 B2 A1 Frequencies -- 1320.5283 1457.0297 1476.5065 Red. masses -- 1.5697 1.0673 1.0970 Frc consts -- 1.6127 1.3350 1.4091 IR Inten -- 7.1479 0.3536 23.7464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.13 -0.00 0.04 0.02 -0.00 -0.05 -0.04 2 6 -0.00 -0.08 -0.13 -0.00 0.04 -0.02 0.00 0.05 -0.04 3 6 0.00 -0.01 0.02 -0.00 0.01 -0.01 -0.00 0.00 -0.01 4 8 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.00 -0.00 -0.01 6 8 -0.00 0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 8 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.04 0.35 0.33 0.31 -0.28 0.27 0.32 -0.27 0.28 9 1 -0.04 0.35 0.33 -0.31 -0.28 0.27 -0.32 -0.27 0.28 10 1 0.04 0.35 -0.33 0.31 -0.28 -0.27 -0.32 0.27 0.28 11 1 -0.04 0.35 -0.33 -0.31 -0.28 -0.27 0.32 0.27 0.28 22 23 24 B2 A1 B2 Frequencies -- 1843.8336 1914.9404 3071.9287 Red. masses -- 13.0988 12.9109 1.0599 Frc consts -- 26.2376 27.8945 5.8931 IR Inten -- 698.1514 115.1466 8.0449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 0.03 0.00 0.03 -0.04 0.00 -0.03 -0.04 2 6 -0.00 -0.04 -0.03 -0.00 -0.03 -0.04 0.00 -0.03 0.04 3 6 0.00 0.49 0.31 0.00 0.53 0.27 -0.00 -0.00 0.00 4 8 0.00 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 -0.00 5 6 0.00 0.49 -0.31 -0.00 -0.53 0.27 -0.00 -0.00 -0.00 6 8 -0.00 -0.35 0.17 0.00 0.33 -0.16 0.00 -0.00 0.00 7 8 -0.00 -0.35 -0.17 -0.00 -0.33 -0.16 0.00 -0.00 -0.00 8 1 -0.01 0.04 0.04 0.02 0.04 0.04 0.41 0.19 -0.21 9 1 0.01 0.04 0.04 -0.02 0.04 0.04 -0.41 0.19 -0.21 10 1 -0.01 0.04 -0.04 -0.02 -0.04 0.04 0.41 0.19 0.21 11 1 0.01 0.04 -0.04 0.02 -0.04 0.04 -0.41 0.19 0.21 25 26 27 A1 A2 B1 Frequencies -- 3076.8945 3102.9863 3118.3698 Red. masses -- 1.0618 1.1054 1.1031 Frc consts -- 5.9224 6.2709 6.3201 IR Inten -- 0.0042 0.0000 1.2079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.04 0.07 -0.00 -0.00 -0.07 -0.00 -0.00 2 6 -0.00 -0.03 0.04 -0.07 0.00 -0.00 -0.07 -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 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 7 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 1 0.41 0.19 -0.21 0.40 0.20 -0.22 0.40 0.20 -0.22 9 1 -0.41 0.19 -0.21 0.40 -0.20 0.22 0.40 -0.20 0.22 10 1 -0.41 -0.19 -0.21 -0.40 -0.20 -0.22 0.40 0.20 0.22 11 1 0.41 -0.19 -0.21 -0.40 0.20 0.22 0.40 -0.20 -0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Molecular mass: 100.01604 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 303.862191 764.912330 1046.599142 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.28504 0.11323 0.08276 Rotational constants (GHZ): 5.93934 2.35941 1.72439 Zero-point vibrational energy 206482.4 (Joules/Mol) 49.35049 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.88 202.23 576.91 791.90 794.71 (Kelvin) 800.74 899.37 955.06 1166.05 1184.82 1315.63 1466.44 1484.21 1508.04 1686.96 1753.59 1808.55 1869.55 1899.95 2096.34 2124.36 2652.87 2755.17 4419.82 4426.96 4464.51 4486.64 Zero-point correction= 0.078645 (Hartree/Particle) Thermal correction to Energy= 0.084490 Thermal correction to Enthalpy= 0.085434 Thermal correction to Gibbs Free Energy= 0.048795 Sum of electronic and zero-point Energies= -380.570641 Sum of electronic and thermal Energies= -380.564797 Sum of electronic and thermal Enthalpies= -380.563852 Sum of electronic and thermal Free Energies= -380.600491 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.018 20.432 77.113 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.718 Rotational 0.889 2.981 25.612 Vibrational 51.241 14.470 11.783 Vibration 1 0.596 1.976 4.686 Vibration 2 0.615 1.913 2.796 Vibration 3 0.767 1.468 0.959 Vibration 4 0.906 1.139 0.543 Vibration 5 0.908 1.135 0.539 Vibration 6 0.912 1.125 0.531 Q Log10(Q) Ln(Q) Total Bot 0.359607D-22 -22.444171 -51.679615 Total V=0 0.537016D+14 13.729987 31.614464 Vib (Bot) 0.103614D-34 -34.984580 -80.554972 Vib (Bot) 1 0.386730D+01 0.587408 1.352558 Vib (Bot) 2 0.144644D+01 0.160302 0.369108 Vib (Bot) 3 0.444197D+00 -0.352424 -0.811487 Vib (Bot) 4 0.285017D+00 -0.545129 -1.255206 Vib (Bot) 5 0.283475D+00 -0.547485 -1.260632 Vib (Bot) 6 0.280205D+00 -0.552524 -1.272233 Vib (V=0) 0.154732D+02 1.189579 2.739106 Vib (V=0) 1 0.439949D+01 0.643403 1.481489 Vib (V=0) 2 0.203042D+01 0.307587 0.708245 Vib (V=0) 3 0.116881D+01 0.067745 0.155989 Vib (V=0) 4 0.107553D+01 0.031623 0.072814 Vib (V=0) 5 0.107477D+01 0.031315 0.072105 Vib (V=0) 6 0.107316D+01 0.030665 0.070610 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.393150D+08 7.594558 17.487117 Rotational 0.882775D+05 4.945850 11.388240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003577 -0.000000000 -0.000005992 2 6 -0.000003577 0.000000000 0.000005992 3 6 -0.000012565 0.000000000 -0.000000560 4 8 0.000012435 -0.000000000 -0.000000000 5 6 -0.000012565 0.000000000 0.000000560 6 8 -0.000000157 -0.000000000 -0.000006104 7 8 -0.000000157 0.000000000 0.000006104 8 1 0.000005041 0.000004981 -0.000000261 9 1 0.000005041 -0.000004981 -0.000000261 10 1 0.000005041 -0.000004981 0.000000261 11 1 0.000005041 0.000004981 0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012565 RMS 0.000005058 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009553 RMS 0.000003177 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00027 0.00549 0.02037 0.03146 0.03812 Eigenvalues --- 0.03998 0.04439 0.05022 0.06773 0.06943 Eigenvalues --- 0.09294 0.09594 0.14052 0.20898 0.21741 Eigenvalues --- 0.22258 0.25518 0.26497 0.30097 0.31090 Eigenvalues --- 0.33422 0.33680 0.34337 0.34454 0.35173 Eigenvalues --- 0.91888 0.93592 Angle between quadratic step and forces= 46.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.59D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88704 0.00000 0.00000 0.00002 0.00002 2.88706 R2 2.86661 -0.00001 0.00000 -0.00002 -0.00002 2.86659 R3 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R4 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R5 2.86661 -0.00001 0.00000 -0.00002 -0.00002 2.86659 R6 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R7 2.06088 0.00000 0.00000 0.00000 0.00000 2.06088 R8 2.62614 0.00001 0.00000 0.00003 0.00003 2.62617 R9 2.24559 0.00001 0.00000 0.00001 0.00001 2.24560 R10 2.62614 0.00001 0.00000 0.00003 0.00003 2.62617 R11 2.24559 0.00001 0.00000 0.00001 0.00001 2.24560 A1 1.82792 0.00000 0.00000 0.00000 0.00000 1.82792 A2 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A3 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A4 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A5 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A6 1.87041 0.00000 0.00000 0.00008 0.00008 1.87049 A7 1.82792 0.00000 0.00000 0.00000 0.00000 1.82792 A8 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A9 1.98788 -0.00000 0.00000 0.00000 0.00000 1.98788 A10 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A11 1.89302 -0.00000 0.00000 -0.00004 -0.00004 1.89298 A12 1.87041 0.00000 0.00000 0.00008 0.00008 1.87049 A13 1.91025 0.00000 0.00000 0.00001 0.00001 1.91026 A14 2.25141 -0.00000 0.00000 -0.00002 -0.00002 2.25139 A15 2.12153 0.00000 0.00000 0.00001 0.00001 2.12153 A16 1.94844 -0.00000 0.00000 -0.00003 -0.00003 1.94841 A17 1.91025 0.00000 0.00000 0.00001 0.00001 1.91026 A18 2.25141 -0.00000 0.00000 -0.00002 -0.00002 2.25139 A19 2.12153 0.00000 0.00000 0.00001 0.00001 2.12153 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 2.06537 -0.00000 0.00000 -0.00005 -0.00005 2.06531 D3 -2.06537 0.00000 0.00000 0.00005 0.00005 -2.06531 D4 2.06537 -0.00000 0.00000 -0.00005 -0.00005 2.06531 D5 -2.15246 -0.00000 0.00000 -0.00010 -0.00010 -2.15256 D6 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D7 -2.06537 0.00000 0.00000 0.00005 0.00005 -2.06531 D8 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 2.15246 0.00000 0.00000 0.00010 0.00010 2.15256 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -2.12866 0.00000 0.00000 0.00002 0.00002 -2.12864 D13 1.01293 0.00000 0.00000 0.00002 0.00002 1.01295 D14 2.12866 -0.00000 0.00000 -0.00002 -0.00002 2.12864 D15 -1.01293 -0.00000 0.00000 -0.00002 -0.00002 -1.01295 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -2.12866 0.00000 0.00000 0.00002 0.00002 -2.12864 D19 1.01293 0.00000 0.00000 0.00002 0.00002 1.01295 D20 2.12866 -0.00000 0.00000 -0.00002 -0.00002 2.12864 D21 -1.01293 -0.00000 0.00000 -0.00002 -0.00002 -1.01295 D22 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.984816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5278 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5169 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,11) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5169 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R7 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3897 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1883 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3897 -DE/DX = 0.0 ! ! R11 R(5,6) 1.1883 -DE/DX = 0.0 ! ! A1 A(2,1,5) 104.7323 -DE/DX = 0.0 ! ! A2 A(2,1,10) 113.8969 -DE/DX = 0.0 ! ! A3 A(2,1,11) 113.8969 -DE/DX = 0.0 ! ! A4 A(5,1,10) 108.4623 -DE/DX = 0.0 ! ! A5 A(5,1,11) 108.4623 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.1667 -DE/DX = 0.0 ! ! A7 A(1,2,3) 104.7323 -DE/DX = 0.0 ! ! A8 A(1,2,8) 113.8969 -DE/DX = 0.0 ! ! A9 A(1,2,9) 113.8969 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.4623 -DE/DX = 0.0 ! ! A11 A(3,2,9) 108.4623 -DE/DX = 0.0 ! ! A12 A(8,2,9) 107.1667 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.449 -DE/DX = 0.0 ! ! A14 A(2,3,7) 128.9964 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.5546 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.6374 -DE/DX = 0.0 ! ! A17 A(1,5,4) 109.449 -DE/DX = 0.0 ! ! A18 A(1,5,6) 128.9964 -DE/DX = 0.0 ! ! A19 A(4,5,6) 121.5546 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,8) 118.3367 -DE/DX = 0.0 ! ! D3 D(5,1,2,9) -118.3367 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 118.3367 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -123.3266 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -118.3367 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) 0.0 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 123.3266 -DE/DX = 0.0 ! ! D10 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(10,1,5,4) -121.9635 -DE/DX = 0.0 ! ! D13 D(10,1,5,6) 58.0365 -DE/DX = 0.0 ! ! D14 D(11,1,5,4) 121.9635 -DE/DX = 0.0 ! ! D15 D(11,1,5,6) -58.0365 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -121.9635 -DE/DX = 0.0 ! ! D19 D(8,2,3,7) 58.0365 -DE/DX = 0.0 ! ! D20 D(9,2,3,4) 121.9635 -DE/DX = 0.0 ! ! D21 D(9,2,3,7) -58.0365 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(7,3,4,5) -180.0 -DE/DX = 0.0 ! ! D24 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) 180.0 -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 0.181662D+01 0.461739D+01 0.154019D+02 x -0.181662D+01 -0.461739D+01 -0.154019D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.530957D+02 0.786797D+01 0.875430D+01 aniso 0.280822D+02 0.416136D+01 0.463013D+01 xx 0.526488D+02 0.780175D+01 0.868062D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371105D+02 0.549921D+01 0.611869D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.695278D+02 0.103030D+02 0.114636D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000002 -0.00000000 6 2.88704045 0.00000001 -0.00000000 6 3.61602874 0.00000001 -2.77237372 8 1.44352022 -0.00000001 -4.24777173 6 -0.72898830 -0.00000003 -2.77237372 8 -2.77620418 -0.00000005 -3.69518559 8 5.66324463 0.00000004 -3.69518559 1 3.72188799 1.65843315 0.89434500 1 3.72188802 -1.65843312 0.89434500 1 -0.83484754 -1.65843317 0.89434500 1 -0.83484758 1.65843310 0.89434500 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.181662D+01 0.461739D+01 0.154019D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.181662D+01 0.461739D+01 0.154019D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.530957D+02 0.786797D+01 0.875430D+01 aniso 0.280822D+02 0.416136D+01 0.463013D+01 xx 0.695278D+02 0.103030D+02 0.114636D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371105D+02 0.549921D+01 0.611869D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.526488D+02 0.780175D+01 0.868062D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H4O3\BESSELMAN\09-Mar -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H4O3 succinic anhydride C2v\\0,1\C,0.,-0.0000000121,0. \C,0.0000000048,0.0000000083,1.5277560113\C,1.4670770002,0.0000000089, 1.9135200007\O,2.2478240006,-0.0000000089,0.7638779986\C,1.467076993,- 0.0000000218,-0.3857639986\O,1.9554080004,-0.0000000378,-1.4691039937\ O,1.9554080144,0.0000000218,2.9968599927\H,-0.4732669819,0.877605037,1 .9695383043\H,-0.4732669874,-0.8776050056,1.9695383277\H,-0.473266995, -0.8776050377,-0.44178229\H,-0.4732669895,0.8776050048,-0.4417823134\\ Version=ES64L-G16RevC.01\State=1-A1\HF=-380.6492862\RMSD=2.449e-10\RMS F=5.058e-06\ZeroPoint=0.078645\Thermal=0.0844896\ETot=-380.5647966\HTo t=-380.5638524\GTot=-380.6004911\Dipole=-1.8166192,0.,0.\DipoleDeriv=- 0.3014698,0.,0.0496794,0.,0.1112204,0.,0.0209624,0.,0.0462811,-0.30146 99,0.,-0.0496794,0.,0.1112204,0.,-0.0209624,0.,0.0462811,1.1588608,0., -0.1870102,0.,0.2855133,0.,0.1598312,0.,2.2263307,-0.7126352,0.,0.,0., -0.1507226,0.,0.,0.,-2.0144796,1.1588608,0.,0.1870102,0.,0.2855133,0., -0.1598312,0.,2.2263306,-0.6367348,0.,0.3750112,0.,-0.3462985,0.,0.243 9472,0.,-1.2980642,-0.6367348,0.,-0.3750112,0.,-0.3462985,0.,-0.243947 2,0.,-1.2980642,0.0678308,0.0234481,0.0080377,0.0524117,0.0124631,-0.0 551862,-0.0122375,-0.0258197,0.0163461,0.0678308,-0.0234481,0.0080377, -0.0524117,0.0124631,0.0551862,-0.0122375,0.0258197,0.0163461,0.067830 8,-0.0234481,-0.0080377,-0.0524117,0.0124631,-0.0551862,0.0122375,-0.0 258197,0.0163461,0.0678308,0.0234481,-0.0080377,0.0524117,0.0124631,0. 0551862,0.0122375,0.0258197,0.0163461\Polar=52.6488182,0.,37.1104979,0 .,0.0000004,69.5278174\Quadrupole=2.3663339,4.5086794,-6.8750133,0.,0. ,-0.0000002\PG=C02V [C2(O1),SGV(C4O2),X(H4)]\NImag=0\\0.47564495,0.,0. 56784784,0.07736442,0.,0.49870617,-0.07563590,0.,-0.00282459,0.4756449 4,0.,-0.08238987,0.,0.,0.56784784,0.00282459,0.,-0.18197699,-0.0773644 2,0.,0.49870617,-0.00504163,0.,-0.02273989,-0.15866840,0.,-0.02596205, 0.59254912,0.,-0.00251124,0.,0.,-0.09041002,0.,0.,0.22125110,-0.028806 71,0.,-0.01756478,-0.00672668,0.,-0.07662463,0.28263924,0.,0.90582045, -0.03201223,0.,-0.02321959,-0.03201223,0.,0.02321959,-0.18796953,0.,0. 02361916,0.37981428,0.,0.02278847,0.,0.,0.02278847,0.,0.,-0.05741910,0 .,0.,0.04079765,-0.01428512,0.,-0.01198969,0.01428512,0.,-0.01198969,0 .05296344,0.,-0.07267136,0.,0.,0.39391572,-0.15866840,0.,0.02596205,-0 .00504163,0.,0.02273989,0.04668000,0.,-0.02453976,-0.18796954,0.,-0.05 296344,0.59254912,0.,-0.09041002,0.,0.,-0.00251124,0.,0.,-0.00558339,0 .,0.,-0.05741910,0.,0.,0.22125110,0.00672668,0.,-0.07662463,0.02880671 ,0.,-0.01756478,0.02453975,0.,-0.10904370,-0.02361916,0.,-0.07267136,- 0.28263924,0.00000001,0.90582045,-0.01159983,0.,0.03964921,-0.00744514 ,0.,-0.00077997,-0.00733430,0.,-0.00051218,0.03925872,0.,-0.01336864,- 0.24661277,0.,0.27415475,0.22735573,0.,0.01909700,0.,0.,0.00251064,0., 0.,0.00556208,0.,0.,0.01596485,0.,0.,-0.07323563,0.,0.,0.03053809,0.02 082772,0.,-0.01327696,0.00403709,0.,-0.00115159,-0.02388117,0.,0.02611 399,0.00405685,0.,-0.11684549,0.29395868,0.,-0.65111182,-0.30259246,0. 00000001,0.77393192,-0.00744514,0.,0.00077997,-0.01159983,0.,-0.039649 21,-0.24661278,0.,-0.27415476,0.03925872,0.,0.01336864,-0.00733430,0., 0.00051218,0.00203458,0.,0.00255341,0.22735574,0.,0.00251064,0.,0.,0.0 1909700,0.,0.,-0.07323563,0.,0.,0.01596485,0.,0.,0.00556208,0.,0.,-0.0 0149520,0.,0.,0.03053809,-0.00403709,0.,-0.00115159,-0.02082772,0.,-0. 01327696,-0.29395869,0.,-0.65111181,-0.00405685,0.,-0.11684549,0.02388 117,0.,0.02611399,-0.00255341,0.,-0.01562414,0.30259247,0.,0.77393192, 0.00183699,-0.00411730,-0.00226398,-0.09445789,0.09752256,0.04522181,- 0.01477579,0.03073798,0.01266354,-0.00459205,-0.00361949,0.00158379,-0 .00202545,-0.00002473,-0.00157731,0.00041219,0.00018922,0.00047414,0.0 0175931,-0.00424493,-0.00004581,0.10309745,-0.00258901,0.00278303,0.00 128489,0.09619123,-0.22124944,-0.08649305,-0.00033164,0.00110975,0.000 24246,-0.00086440,-0.00086652,0.00107605,-0.00075715,0.00006336,0.0007 2201,-0.00020275,-0.00018663,0.00016506,-0.00001653,0.00071572,0.00036 741,-0.10383224,0.23714805,0.01314689,-0.02367803,-0.01148883,0.043454 13,-0.08491051,-0.08657193,0.00011941,0.01026607,0.00220974,-0.0004423 0,-0.00099578,0.00227434,-0.00308027,-0.00121261,-0.00466882,0.0020531 5,0.00061523,-0.00033146,-0.00094820,-0.00179099,-0.00068650,-0.049185 24,0.09218197,0.09534693,0.00183699,0.00411730,-0.00226398,-0.09445789 ,-0.09752256,0.04522182,-0.01477579,-0.03073798,0.01266354,-0.00459205 ,0.00361949,0.00158378,-0.00202545,0.00002473,-0.00157731,0.00041219,- 0.00018922,0.00047414,0.00175931,0.00424493,-0.00004581,0.00772488,0.0 1225306,-0.00599426,0.10309745,0.00258901,0.00278303,-0.00128489,-0.09 619123,-0.22124943,0.08649306,0.00033164,0.00110975,-0.00024246,0.0008 6440,-0.00086652,-0.00107605,0.00075715,0.00006336,-0.00072201,0.00020 275,-0.00018663,-0.00016506,0.00001653,0.00071572,-0.00036741,-0.01225 306,-0.02158522,0.00965945,0.10383224,0.23714805,0.01314689,0.02367803 ,-0.01148883,0.04345413,0.08491051,-0.08657193,0.00011941,-0.01026607, 0.00220974,-0.00044230,0.00099578,0.00227434,-0.00308027,0.00121261,-0 .00466882,0.00205315,-0.00061523,-0.00033146,-0.00094820,0.00179099,-0 .00068650,-0.00599426,-0.00965945,0.00511225,-0.04918524,-0.09218197,0 .09534694,-0.09445789,-0.09752257,-0.04522182,0.00183699,0.00411730,0. 00226398,-0.00202545,0.00002473,0.00157731,-0.00459205,0.00361949,-0.0 0158378,-0.01477579,-0.03073798,-0.01266354,0.00175931,0.00424493,0.00 004581,0.00041219,-0.00018922,-0.00047414,0.00029287,0.00025371,0.0012 7917,0.00072750,0.00010429,-0.00040248,0.10309745,-0.09619123,-0.22124 944,-0.08649305,0.00258901,0.00278303,0.00128489,0.00075715,0.00006336 ,0.00072201,0.00086440,-0.00086652,0.00107605,0.00033164,0.00110975,0. 00024246,0.00001653,0.00071572,0.00036741,0.00020275,-0.00018663,0.000 16506,-0.00025371,0.00063629,-0.00001107,0.00010429,0.00143161,0.00012 372,0.10383224,0.23714805,-0.04345413,-0.08491051,-0.08657193,-0.01314 689,-0.02367803,-0.01148883,0.00308027,-0.00121261,-0.00466882,0.00044 230,-0.00099578,0.00227434,-0.00011941,0.01026607,0.00220974,0.0009482 0,-0.00179099,-0.00068650,-0.00205315,0.00061523,-0.00033146,-0.001279 17,-0.00001107,-0.00333564,0.00040248,-0.00012372,0.00213991,0.0491852 4,0.09218197,0.09534693,-0.09445789,0.09752256,-0.04522182,0.00183699, -0.00411730,0.00226398,-0.00202545,-0.00002473,0.00157731,-0.00459205, -0.00361949,-0.00158378,-0.01477579,0.03073798,-0.01266354,0.00175931, -0.00424493,0.00004581,0.00041219,0.00018922,-0.00047414,0.00072750,-0 .00010429,-0.00040248,0.00029287,-0.00025371,0.00127917,0.00772488,-0. 01225306,0.00599426,0.10309745,0.09619123,-0.22124943,0.08649306,-0.00 258901,0.00278303,-0.00128489,-0.00075715,0.00006336,-0.00072201,-0.00 086440,-0.00086652,-0.00107605,-0.00033164,0.00110975,-0.00024246,-0.0 0001653,0.00071572,-0.00036741,-0.00020275,-0.00018663,-0.00016506,-0. 00010429,0.00143161,-0.00012372,0.00025371,0.00063629,0.00001107,0.012 25306,-0.02158522,0.00965945,-0.10383224,0.23714805,-0.04345413,0.0849 1051,-0.08657193,-0.01314689,0.02367803,-0.01148883,0.00308027,0.00121 261,-0.00466882,0.00044230,0.00099578,0.00227434,-0.00011941,-0.010266 07,0.00220974,0.00094820,0.00179099,-0.00068650,-0.00205315,-0.0006152 3,-0.00033146,0.00040248,0.00012372,0.00213991,-0.00127917,0.00001107, -0.00333564,0.00599426,-0.00965945,0.00511225,0.04918524,-0.09218197,0 .09534694\\0.00000358,0.,0.00000599,0.00000358,0.,-0.00000599,0.000012 56,0.,0.00000056,-0.00001244,0.,0.,0.00001256,0.,-0.00000056,0.0000001 6,0.,0.00000610,0.00000016,0.,-0.00000610,-0.00000504,-0.00000498,0.00 000026,-0.00000504,0.00000498,0.00000026,-0.00000504,0.00000498,-0.000 00026,-0.00000504,-0.00000498,-0.00000026\\\@ The archive entry for this job was punched. The juvenile sea squirt wanders through the sea searching for a suitable rock or hunk of coral to cling to and make its home for life. For this task it has a rudimentary nervous system. When it finds its spot and takes root, it doesn't need its brain any more so it eats it. It's rather like getting tenure. -- source unknown Job cpu time: 0 days 0 hours 5 minutes 5.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 6.3 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat Mar 9 13:52:21 2024.