Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135303/Gau-1956875.inp" -scrdir="/scratch/webmo-1704971/135303/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1956876. 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 24-May-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; -------------------- C4H6O4 succinic acid -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 O 9 B9 1 A8 2 D7 0 H 10 B10 9 A9 1 D8 0 O 9 B11 1 A10 2 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.54 B2 1.54 B3 1.5 B4 1.05 B5 1.275 B6 1.09 B7 1.09 B8 1.54 B9 1.5 B10 1.05 B11 1.275 B12 1.09 B13 1.09 A1 109.47122 A2 120. A3 120. A4 120. A5 109.47122 A6 109.47122 A7 109.47122 A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 D1 180. D2 -180. D3 0. D4 120. D5 -120. D6 180. D7 -180. D8 180. D9 0. D10 60. D11 -60. 6 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.5 estimate D2E/DX2 ! ! R9 R(3,6) 1.275 estimate D2E/DX2 ! ! R10 R(4,5) 1.05 estimate D2E/DX2 ! ! R11 R(9,10) 1.5 estimate D2E/DX2 ! ! R12 R(9,12) 1.275 estimate D2E/DX2 ! ! R13 R(10,11) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,3,6) 120.0 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A18 A(1,9,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,9,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,10,11) 120.0 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) 60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) 180.0 estimate D2E/DX2 ! ! D6 D(13,1,2,8) -60.0 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -60.0 estimate D2E/DX2 ! ! D8 D(14,1,2,7) 60.0 estimate D2E/DX2 ! ! D9 D(14,1,2,8) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,12) 0.0 estimate D2E/DX2 ! ! D12 D(13,1,9,10) -60.0 estimate D2E/DX2 ! ! D13 D(13,1,9,12) 120.0 estimate D2E/DX2 ! ! D14 D(14,1,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(14,1,9,12) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D17 D(1,2,3,6) 0.0 estimate D2E/DX2 ! ! D18 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D19 D(7,2,3,6) -120.0 estimate D2E/DX2 ! ! D20 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D21 D(8,2,3,6) 120.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(6,3,4,5) 0.0 estimate D2E/DX2 ! ! D24 D(1,9,10,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,9,10,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 68 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 8 0 1.726020 0.000000 3.528078 5 1 0 2.715969 0.000000 3.878078 6 8 0 2.421027 -0.000000 1.224800 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 8 0 -1.726020 0.000000 -1.988078 11 1 0 -2.715969 0.000000 -2.338078 12 8 0 -2.421027 0.000000 0.315200 13 1 0 0.513831 -0.889981 -0.363333 14 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 O 3.927656 2.632793 1.500000 0.000000 5 H 4.734552 3.583727 2.219797 1.050000 0.000000 6 O 2.713210 2.441460 1.275000 2.405852 2.669621 7 H 2.163046 1.090000 2.163046 2.906681 3.888868 8 H 2.163046 1.090000 2.163046 2.906681 3.888868 9 C 1.540000 2.514809 3.875582 5.141240 6.054407 10 O 2.632793 3.927656 5.141240 6.507270 7.358197 11 H 3.583727 4.734552 6.054407 7.358197 8.255093 12 O 2.441460 2.713210 4.245100 5.246007 6.251627 13 H 1.090000 2.163046 2.740870 4.171876 4.861178 14 H 1.090000 2.163046 2.740870 4.171876 4.861178 6 7 8 9 10 6 O 0.000000 7 H 3.140998 0.000000 8 H 3.140998 1.779963 0.000000 9 C 4.245100 2.740870 2.740870 0.000000 10 O 5.246007 4.171876 4.171876 1.500000 0.000000 11 H 6.251627 4.861178 4.861178 2.219797 1.050000 12 O 4.926750 2.636595 2.636595 1.275000 2.405852 13 H 2.636595 3.059760 2.488748 2.163046 2.906681 14 H 2.636595 2.488748 3.059760 2.163046 2.906681 11 12 13 14 11 H 0.000000 12 O 2.669621 0.000000 13 H 3.888868 3.140998 0.000000 14 H 3.888868 3.140998 1.779963 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.140702 0.757036 -0.000000 2 6 0 -0.140702 -0.757036 -0.000000 3 6 0 1.192977 -1.527036 0.000000 4 8 0 1.192977 -3.027036 0.000000 5 1 0 2.102304 -3.552036 0.000000 6 8 0 2.297160 -0.889536 0.000000 7 1 0 -0.712273 -1.020360 0.889981 8 1 0 -0.712273 -1.020360 -0.889981 9 6 0 -1.192977 1.527036 0.000000 10 8 0 -1.192977 3.027036 0.000000 11 1 0 -2.102304 3.552036 0.000000 12 8 0 -2.297160 0.889536 0.000000 13 1 0 0.712273 1.020360 -0.889981 14 1 0 0.712273 1.020360 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3240236 0.8577892 0.7457238 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 350.5410846265 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.62D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 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 (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) Virtual (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (BU) (AG) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AU) (BG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (AU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (AG) (AG) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. 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) = -457.056539438 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0064 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (AU) (BG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18136 -19.18136 -19.14361 -19.14361 -10.34794 Alpha occ. eigenvalues -- -10.34793 -10.22499 -10.22477 -1.06692 -1.06540 Alpha occ. eigenvalues -- -1.00142 -1.00101 -0.82735 -0.72332 -0.62075 Alpha occ. eigenvalues -- -0.58494 -0.53680 -0.51535 -0.50015 -0.48004 Alpha occ. eigenvalues -- -0.45078 -0.44511 -0.41684 -0.40501 -0.39672 Alpha occ. eigenvalues -- -0.38675 -0.38649 -0.33351 -0.33178 -0.30662 Alpha occ. eigenvalues -- -0.29170 Alpha virt. eigenvalues -- -0.05028 -0.04704 -0.02279 -0.02006 0.01248 Alpha virt. eigenvalues -- 0.03155 0.03397 0.05899 0.06397 0.06939 Alpha virt. eigenvalues -- 0.07444 0.07450 0.07840 0.10650 0.10969 Alpha virt. eigenvalues -- 0.10996 0.12120 0.12245 0.14608 0.15818 Alpha virt. eigenvalues -- 0.16642 0.16734 0.18652 0.18832 0.20524 Alpha virt. eigenvalues -- 0.20528 0.21203 0.22423 0.22756 0.23328 Alpha virt. eigenvalues -- 0.24792 0.26093 0.26533 0.27109 0.27561 Alpha virt. eigenvalues -- 0.27894 0.28733 0.29219 0.30326 0.33821 Alpha virt. eigenvalues -- 0.34479 0.35590 0.35841 0.37884 0.39089 Alpha virt. eigenvalues -- 0.39481 0.39972 0.40952 0.44600 0.48343 Alpha virt. eigenvalues -- 0.48998 0.49857 0.52477 0.54144 0.56398 Alpha virt. eigenvalues -- 0.56487 0.57063 0.57620 0.63215 0.63367 Alpha virt. eigenvalues -- 0.65038 0.65370 0.65853 0.68227 0.71097 Alpha virt. eigenvalues -- 0.71801 0.73252 0.77844 0.81020 0.82917 Alpha virt. eigenvalues -- 0.84017 0.87660 0.91980 0.94371 0.96056 Alpha virt. eigenvalues -- 0.99614 0.99950 1.01390 1.03067 1.03748 Alpha virt. eigenvalues -- 1.04421 1.07733 1.08665 1.11410 1.12885 Alpha virt. eigenvalues -- 1.13223 1.13225 1.16347 1.16716 1.18174 Alpha virt. eigenvalues -- 1.19577 1.23863 1.24576 1.25258 1.27190 Alpha virt. eigenvalues -- 1.27498 1.29303 1.32910 1.34097 1.37556 Alpha virt. eigenvalues -- 1.40778 1.45162 1.49704 1.49856 1.50277 Alpha virt. eigenvalues -- 1.52783 1.53382 1.53496 1.54644 1.64811 Alpha virt. eigenvalues -- 1.64880 1.65112 1.69877 1.71314 1.71837 Alpha virt. eigenvalues -- 1.82624 1.84021 1.84033 1.84836 1.86720 Alpha virt. eigenvalues -- 1.91521 2.00579 2.02026 2.02223 2.02908 Alpha virt. eigenvalues -- 2.07623 2.08179 2.09819 2.19434 2.21009 Alpha virt. eigenvalues -- 2.21294 2.29384 2.30078 2.33598 2.37074 Alpha virt. eigenvalues -- 2.40721 2.46211 2.46356 2.48530 2.52210 Alpha virt. eigenvalues -- 2.53942 2.59113 2.60036 2.60752 2.79018 Alpha virt. eigenvalues -- 2.81554 2.81771 2.81985 2.87173 2.89376 Alpha virt. eigenvalues -- 2.90437 2.96545 3.04694 3.19473 3.23792 Alpha virt. eigenvalues -- 3.26632 3.31448 3.32973 3.33817 3.34162 Alpha virt. eigenvalues -- 3.36122 3.42641 3.42783 3.45088 3.47459 Alpha virt. eigenvalues -- 3.47825 3.53320 3.53608 3.56324 3.58563 Alpha virt. eigenvalues -- 3.67401 3.69363 3.73723 3.77013 3.91575 Alpha virt. eigenvalues -- 3.93056 4.17510 4.19138 4.22593 4.30228 Alpha virt. eigenvalues -- 4.45763 4.94193 4.95028 5.01806 5.03984 Alpha virt. eigenvalues -- 5.15673 5.16130 5.22028 5.26390 5.52167 Alpha virt. eigenvalues -- 5.56799 5.84499 5.84897 6.71836 6.72835 Alpha virt. eigenvalues -- 6.78395 6.80538 6.83849 6.83905 6.90720 Alpha virt. eigenvalues -- 6.90804 6.91798 6.92648 7.00563 7.03552 Alpha virt. eigenvalues -- 7.07562 7.09504 7.20036 7.22007 7.28897 Alpha virt. eigenvalues -- 7.30449 7.31688 7.32199 23.75322 23.78629 Alpha virt. eigenvalues -- 23.96286 24.02813 49.86359 49.87811 49.92818 Alpha virt. eigenvalues -- 49.94035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.929768 -0.309698 0.204650 -0.022281 0.007479 -0.067785 2 C -0.309698 5.929768 -0.297918 -0.025979 -0.026388 0.003263 3 C 0.204650 -0.297918 5.085856 0.282890 0.008437 0.381094 4 O -0.022281 -0.025979 0.282890 8.035278 0.248193 -0.060482 5 H 0.007479 -0.026388 0.008437 0.248193 0.441033 0.010629 6 O -0.067785 0.003263 0.381094 -0.060482 0.010629 8.133175 7 H -0.067409 0.437736 -0.034076 0.002068 -0.000093 -0.000679 8 H -0.067409 0.437736 -0.034076 0.002068 -0.000093 -0.000679 9 C -0.297918 0.204650 -0.082760 0.002717 0.000658 0.049477 10 O -0.025979 -0.022281 0.002717 0.000031 0.000001 0.000046 11 H -0.026388 0.007479 0.000658 0.000001 0.000000 -0.000007 12 O 0.003263 -0.067785 0.049477 0.000046 -0.000007 -0.000778 13 H 0.437736 -0.067409 0.009902 0.000048 -0.000006 -0.001021 14 H 0.437736 -0.067409 0.009902 0.000048 -0.000006 -0.001021 7 8 9 10 11 12 1 C -0.067409 -0.067409 -0.297918 -0.025979 -0.026388 0.003263 2 C 0.437736 0.437736 0.204650 -0.022281 0.007479 -0.067785 3 C -0.034076 -0.034076 -0.082760 0.002717 0.000658 0.049477 4 O 0.002068 0.002068 0.002717 0.000031 0.000001 0.000046 5 H -0.000093 -0.000093 0.000658 0.000001 0.000000 -0.000007 6 O -0.000679 -0.000679 0.049477 0.000046 -0.000007 -0.000778 7 H 0.516008 -0.024832 0.009902 0.000048 -0.000006 -0.001021 8 H -0.024832 0.516008 0.009902 0.000048 -0.000006 -0.001021 9 C 0.009902 0.009902 5.085856 0.282890 0.008437 0.381094 10 O 0.000048 0.000048 0.282890 8.035278 0.248193 -0.060482 11 H -0.000006 -0.000006 0.008437 0.248193 0.441033 0.010629 12 O -0.001021 -0.001021 0.381094 -0.060482 0.010629 8.133175 13 H 0.006271 -0.005030 -0.034076 0.002068 -0.000093 -0.000679 14 H -0.005030 0.006271 -0.034076 0.002068 -0.000093 -0.000679 13 14 1 C 0.437736 0.437736 2 C -0.067409 -0.067409 3 C 0.009902 0.009902 4 O 0.000048 0.000048 5 H -0.000006 -0.000006 6 O -0.001021 -0.001021 7 H 0.006271 -0.005030 8 H -0.005030 0.006271 9 C -0.034076 -0.034076 10 O 0.002068 0.002068 11 H -0.000093 -0.000093 12 O -0.000679 -0.000679 13 H 0.516008 -0.024832 14 H -0.024832 0.516008 Mulliken charges: 1 1 C -0.135765 2 C -0.135765 3 C 0.413249 4 O -0.464645 5 H 0.310164 6 O -0.445231 7 H 0.161114 8 H 0.161114 9 C 0.413249 10 O -0.464645 11 H 0.310164 12 O -0.445231 13 H 0.161114 14 H 0.161114 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.186463 2 C 0.186463 3 C 0.413249 4 O -0.154481 6 O -0.445231 9 C 0.413249 10 O -0.154481 12 O -0.445231 Electronic spatial extent (au): = 1395.6074 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.4036 YY= -39.1305 ZZ= -45.4597 XY= -8.8273 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.4057 YY= 6.8675 ZZ= 0.5382 XY= -8.8273 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -686.2316 YYYY= -815.8730 ZZZZ= -55.9404 XXXY= 199.5170 XXXZ= -0.0000 YYYX= 40.4468 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -118.7029 XXZZ= -113.6137 YYZZ= -182.9526 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 91.5090 N-N= 3.505410846265D+02 E-N=-1.773873874887D+03 KE= 4.541433197804D+02 Symmetry AG KE= 2.181890037937D+02 Symmetry BG KE= 1.044655011313D+01 Symmetry AU KE= 1.026982100550D+01 Symmetry BU KE= 2.152379448681D+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 -0.014432018 0.000000000 -0.011069774 2 6 0.014432018 -0.000000000 0.011069774 3 6 0.104042282 -0.000000001 -0.018497435 4 8 0.006159352 -0.000000000 -0.035090537 5 1 -0.052272265 0.000000000 -0.042233433 6 8 -0.071787243 0.000000001 0.070334646 7 1 -0.001597387 -0.003016535 0.005108721 8 1 -0.001597387 0.003016535 0.005108721 9 6 -0.104042282 0.000000001 0.018497435 10 8 -0.006159352 0.000000000 0.035090537 11 1 0.052272265 -0.000000000 0.042233433 12 8 0.071787243 -0.000000001 -0.070334646 13 1 0.001597387 0.003016535 -0.005108721 14 1 0.001597387 -0.003016535 -0.005108721 ------------------------------------------------------------------- Cartesian Forces: Max 0.104042282 RMS 0.036160345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100268749 RMS 0.029754674 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00270 0.00270 Eigenvalues --- 0.00369 0.00369 0.04356 0.04356 0.05410 Eigenvalues --- 0.05410 0.08669 0.08669 0.12376 0.12376 Eigenvalues --- 0.16000 0.16000 0.21983 0.21983 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.28519 0.28519 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.39877 0.74643 Eigenvalues --- 0.74643 RFO step: Lambda=-1.02527506D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.07657269 RMS(Int)= 0.00133880 Iteration 2 RMS(Cart)= 0.00111073 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001761 ClnCor: largest displacement from symmetrization is 2.72D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00420 0.00000 -0.00670 -0.00670 2.90348 R2 2.91018 -0.02156 0.00000 -0.03437 -0.03437 2.87581 R3 2.05980 -0.00001 0.00000 -0.00001 -0.00001 2.05979 R4 2.05980 -0.00001 0.00000 -0.00001 -0.00001 2.05979 R5 2.91018 -0.02156 0.00000 -0.03437 -0.03437 2.87581 R6 2.05980 -0.00001 0.00000 -0.00001 -0.00001 2.05979 R7 2.05980 -0.00001 0.00000 -0.00001 -0.00001 2.05979 R8 2.83459 -0.08445 0.00000 -0.12246 -0.12246 2.71213 R9 2.40940 -0.10027 0.00000 -0.07301 -0.07301 2.33639 R10 1.98421 -0.06336 0.00000 -0.07813 -0.07813 1.90608 R11 2.83459 -0.08445 0.00000 -0.12246 -0.12246 2.71213 R12 2.40940 -0.10027 0.00000 -0.07301 -0.07301 2.33639 R13 1.98421 -0.06336 0.00000 -0.07813 -0.07813 1.90608 A1 1.91063 -0.00080 0.00000 0.00016 0.00017 1.91080 A2 1.91063 0.00336 0.00000 0.01032 0.01031 1.92095 A3 1.91063 0.00336 0.00000 0.01032 0.01031 1.92095 A4 1.91063 -0.00112 0.00000 -0.00398 -0.00400 1.90663 A5 1.91063 -0.00112 0.00000 -0.00398 -0.00400 1.90663 A6 1.91063 -0.00368 0.00000 -0.01285 -0.01292 1.89771 A7 1.91063 -0.00080 0.00000 0.00016 0.00017 1.91080 A8 1.91063 0.00336 0.00000 0.01032 0.01031 1.92095 A9 1.91063 0.00336 0.00000 0.01032 0.01031 1.92095 A10 1.91063 -0.00112 0.00000 -0.00398 -0.00400 1.90663 A11 1.91063 -0.00112 0.00000 -0.00398 -0.00400 1.90663 A12 1.91063 -0.00368 0.00000 -0.01285 -0.01292 1.89771 A13 2.09440 -0.03481 0.00000 -0.06104 -0.06104 2.03335 A14 2.09440 0.02561 0.00000 0.04491 0.04491 2.13930 A15 2.09440 0.00920 0.00000 0.01614 0.01614 2.11053 A16 2.09440 -0.04444 0.00000 -0.10463 -0.10463 1.98976 A17 2.09440 -0.03481 0.00000 -0.06104 -0.06104 2.03335 A18 2.09440 0.02561 0.00000 0.04491 0.04491 2.13930 A19 2.09440 0.00920 0.00000 0.01614 0.01614 2.11053 A20 2.09440 -0.04444 0.00000 -0.10463 -0.10463 1.98976 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00019 0.00000 0.00155 0.00155 -1.04565 D3 1.04720 -0.00019 0.00000 -0.00155 -0.00155 1.04565 D4 1.04720 -0.00019 0.00000 -0.00155 -0.00155 1.04565 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 -0.00039 0.00000 -0.00310 -0.00309 -1.05029 D7 -1.04720 0.00019 0.00000 0.00155 0.00155 -1.04565 D8 1.04720 0.00039 0.00000 0.00310 0.00309 1.05029 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 -1.04720 0.00294 0.00000 0.01030 0.01028 -1.03692 D13 2.09440 0.00294 0.00000 0.01030 0.01028 2.10467 D14 1.04720 -0.00294 0.00000 -0.01030 -0.01028 1.03692 D15 -2.09440 -0.00294 0.00000 -0.01030 -0.01028 -2.10467 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 D18 1.04720 -0.00294 0.00000 -0.01030 -0.01028 1.03692 D19 -2.09440 -0.00294 0.00000 -0.01030 -0.01028 -2.10467 D20 -1.04720 0.00294 0.00000 0.01030 0.01028 -1.03692 D21 2.09440 0.00294 0.00000 0.01030 0.01028 2.10467 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.100269 0.000450 NO RMS Force 0.029755 0.000300 NO Maximum Displacement 0.275768 0.001800 NO RMS Displacement 0.076531 0.001200 NO Predicted change in Energy=-4.844735D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009667 -0.000000 0.001834 2 6 0 0.009667 0.000000 1.538166 3 6 0 1.450633 -0.000000 2.027580 4 8 0 1.643993 0.000000 3.449693 5 1 0 2.612293 0.000000 3.732148 6 8 0 2.415970 -0.000000 1.255101 7 1 0 -0.498884 0.885892 1.918507 8 1 0 -0.498884 -0.885892 1.918507 9 6 0 -1.450633 -0.000000 -0.487580 10 8 0 -1.643993 -0.000000 -1.909693 11 1 0 -2.612293 -0.000000 -2.192148 12 8 0 -2.415970 0.000000 0.284899 13 1 0 0.498884 -0.885892 -0.378507 14 1 0 0.498884 0.885892 -0.378507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536454 0.000000 3 C 2.497223 1.521811 0.000000 4 O 3.823915 2.514947 1.435199 0.000000 5 H 4.559596 3.404000 2.062767 1.008655 0.000000 6 O 2.730274 2.422895 1.236365 2.326410 2.484814 7 H 2.167435 1.089995 2.144136 2.778716 3.708574 8 H 2.167435 1.089995 2.144136 2.778716 3.708574 9 C 1.521811 2.497223 3.839710 5.007877 5.857770 10 O 2.514947 3.823915 5.007877 6.287597 7.067273 11 H 3.404000 4.559596 5.857770 7.067273 7.898961 12 O 2.422895 2.730274 4.241174 5.147740 6.096471 13 H 1.089995 2.167435 2.734938 4.092822 4.706249 14 H 1.089995 2.167435 2.734938 4.092822 4.706249 6 7 8 9 10 6 O 0.000000 7 H 3.117898 0.000000 8 H 3.117898 1.771785 0.000000 9 C 4.241174 2.734938 2.734938 0.000000 10 O 5.147740 4.092822 4.092822 1.435199 0.000000 11 H 6.096471 4.706249 4.706249 2.062767 1.008655 12 O 4.928381 2.669963 2.669963 1.236365 2.326410 13 H 2.669963 3.067741 2.504358 2.144136 2.778716 14 H 2.669963 2.504358 3.067741 2.144136 2.778716 11 12 13 14 11 H 0.000000 12 O 2.484814 0.000000 13 H 3.708574 3.117898 0.000000 14 H 3.708574 3.117898 1.771785 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093914 0.762465 -0.000000 2 6 0 -0.093914 -0.762465 0.000000 3 6 0 1.267977 -1.441554 0.000000 4 8 0 1.267977 -2.876752 0.000000 5 1 0 2.189395 -3.287088 0.000000 6 8 0 2.328587 -0.806175 0.000000 7 1 0 -0.649070 -1.070822 0.885892 8 1 0 -0.649070 -1.070822 -0.885892 9 6 0 -1.267977 1.441554 -0.000000 10 8 0 -1.267977 2.876752 -0.000000 11 1 0 -2.189395 3.287088 -0.000000 12 8 0 -2.328587 0.806175 0.000000 13 1 0 0.649070 1.070822 -0.885892 14 1 0 0.649070 1.070822 0.885892 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4612943 0.8951166 0.7765427 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 358.1968122793 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.53D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999767 -0.000000 0.000000 -0.021606 Ang= -2.48 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (AU) (BG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) 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. 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) = -457.108192147 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0051 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 -0.012313310 0.000000000 -0.003420310 2 6 0.012313310 -0.000000000 0.003420310 3 6 0.059772783 -0.000000000 0.003268948 4 8 0.002233293 -0.000000000 -0.029258976 5 1 -0.030565769 0.000000000 -0.023858824 6 8 -0.038090317 0.000000001 0.036079927 7 1 -0.001695340 -0.002176367 0.003842890 8 1 -0.001695340 0.002176367 0.003842890 9 6 -0.059772783 0.000000000 -0.003268948 10 8 -0.002233293 0.000000000 0.029258976 11 1 0.030565769 -0.000000000 0.023858824 12 8 0.038090317 -0.000000001 -0.036079927 13 1 0.001695340 0.002176367 -0.003842890 14 1 0.001695340 -0.002176367 -0.003842890 ------------------------------------------------------------------- Cartesian Forces: Max 0.059772783 RMS 0.020596767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056448975 RMS 0.017602967 Search for a local minimum. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.17D-02 DEPred=-4.84D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0434D-01 Trust test= 1.07D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00269 0.00269 Eigenvalues --- 0.00369 0.00369 0.04317 0.04317 0.05331 Eigenvalues --- 0.05348 0.08736 0.08740 0.12399 0.12399 Eigenvalues --- 0.16000 0.16346 0.21502 0.21949 0.23870 Eigenvalues --- 0.25000 0.25000 0.25006 0.28417 0.28519 Eigenvalues --- 0.28586 0.28837 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.39825 0.39877 0.73621 Eigenvalues --- 0.74643 RFO step: Lambda=-2.50557688D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 1.09315. Iteration 1 RMS(Cart)= 0.08423852 RMS(Int)= 0.00223420 Iteration 2 RMS(Cart)= 0.00247147 RMS(Int)= 0.00013925 Iteration 3 RMS(Cart)= 0.00000872 RMS(Int)= 0.00013918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013918 ClnCor: largest displacement from symmetrization is 2.06D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90348 -0.00263 -0.00732 -0.00062 -0.00794 2.89554 R2 2.87581 -0.01073 -0.03757 0.01697 -0.02060 2.85520 R3 2.05979 0.00036 -0.00001 0.00219 0.00218 2.06197 R4 2.05979 0.00036 -0.00001 0.00219 0.00218 2.06197 R5 2.87581 -0.01073 -0.03757 0.01697 -0.02060 2.85520 R6 2.05979 0.00036 -0.00001 0.00219 0.00218 2.06197 R7 2.05979 0.00036 -0.00001 0.00219 0.00218 2.06197 R8 2.71213 -0.05645 -0.13386 -0.03870 -0.17257 2.53957 R9 2.33639 -0.05228 -0.07981 0.00881 -0.07100 2.26539 R10 1.90608 -0.03603 -0.08541 0.00500 -0.08040 1.82568 R11 2.71213 -0.05645 -0.13386 -0.03870 -0.17257 2.53957 R12 2.33639 -0.05228 -0.07981 0.00881 -0.07100 2.26539 R13 1.90608 -0.03603 -0.08541 0.00500 -0.08040 1.82568 A1 1.91080 0.00337 0.00018 0.04102 0.04092 1.95172 A2 1.92095 0.00130 0.01127 -0.00899 0.00218 1.92313 A3 1.92095 0.00130 0.01127 -0.00899 0.00218 1.92313 A4 1.90663 -0.00183 -0.00437 -0.00408 -0.00885 1.89778 A5 1.90663 -0.00183 -0.00437 -0.00408 -0.00885 1.89778 A6 1.89771 -0.00241 -0.01413 -0.01528 -0.02961 1.86810 A7 1.91080 0.00337 0.00018 0.04102 0.04092 1.95172 A8 1.92095 0.00130 0.01127 -0.00899 0.00218 1.92313 A9 1.92095 0.00130 0.01127 -0.00899 0.00218 1.92313 A10 1.90663 -0.00183 -0.00437 -0.00408 -0.00885 1.89778 A11 1.90663 -0.00183 -0.00437 -0.00408 -0.00885 1.89778 A12 1.89771 -0.00241 -0.01413 -0.01528 -0.02961 1.86810 A13 2.03335 -0.02301 -0.06673 -0.01309 -0.07981 1.95354 A14 2.13930 0.01661 0.04909 0.00703 0.05612 2.19542 A15 2.11053 0.00639 0.01764 0.00606 0.02369 2.13423 A16 1.98976 -0.02734 -0.11438 0.02116 -0.09322 1.89654 A17 2.03335 -0.02301 -0.06673 -0.01309 -0.07981 1.95354 A18 2.13930 0.01661 0.04909 0.00703 0.05612 2.19542 A19 2.11053 0.00639 0.01764 0.00606 0.02369 2.13423 A20 1.98976 -0.02734 -0.11438 0.02116 -0.09322 1.89654 D1 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D2 -1.04565 0.00067 0.00169 0.01511 0.01689 -1.02876 D3 1.04565 -0.00067 -0.00169 -0.01511 -0.01689 1.02876 D4 1.04565 -0.00067 -0.00169 -0.01511 -0.01689 1.02876 D5 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D6 -1.05029 -0.00134 -0.00338 -0.03023 -0.03379 -1.08408 D7 -1.04565 0.00067 0.00169 0.01511 0.01689 -1.02876 D8 1.05029 0.00134 0.00338 0.03023 0.03379 1.08408 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D12 -1.03692 0.00254 0.01124 0.01167 0.02279 -1.01413 D13 2.10467 0.00254 0.01124 0.01167 0.02279 2.12746 D14 1.03692 -0.00254 -0.01124 -0.01167 -0.02279 1.01413 D15 -2.10467 -0.00254 -0.01124 -0.01167 -0.02279 -2.12746 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D18 1.03692 -0.00254 -0.01124 -0.01167 -0.02279 1.01413 D19 -2.10467 -0.00254 -0.01124 -0.01167 -0.02279 -2.12746 D20 -1.03692 0.00254 0.01124 0.01167 0.02279 -1.01413 D21 2.10467 0.00254 0.01124 0.01167 0.02279 2.12746 D22 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D25 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.056449 0.000450 NO RMS Force 0.017603 0.000300 NO Maximum Displacement 0.238795 0.001800 NO RMS Displacement 0.083852 0.001200 NO Predicted change in Energy=-2.908017D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045609 -0.000000 0.005233 2 6 0 0.045609 0.000000 1.534767 3 6 0 1.479168 -0.000000 2.011999 4 8 0 1.561605 0.000000 3.353348 5 1 0 2.494150 0.000000 3.605783 6 8 0 2.451479 -0.000000 1.310771 7 1 0 -0.459366 0.877323 1.942092 8 1 0 -0.459366 -0.877323 1.942092 9 6 0 -1.479168 -0.000000 -0.471999 10 8 0 -1.561605 -0.000000 -1.813348 11 1 0 -2.494150 -0.000000 -2.065783 12 8 0 -2.451479 0.000000 0.229229 13 1 0 0.459366 -0.877323 -0.402092 14 1 0 0.459366 0.877323 -0.402092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532252 0.000000 3 C 2.520328 1.510908 0.000000 4 O 3.713894 2.367590 1.343880 0.000000 5 H 4.406170 3.206939 1.889534 0.966107 0.000000 6 O 2.817778 2.416275 1.198795 2.228003 2.295409 7 H 2.166175 1.091150 2.128966 2.616422 3.501545 8 H 2.166175 1.091150 2.128966 2.616422 3.501545 9 C 1.510908 2.520328 3.862899 4.886673 5.693466 10 O 2.367590 3.713894 4.886673 6.037316 6.768761 11 H 3.206939 4.406170 5.693466 6.768761 7.553132 12 O 2.416275 2.817778 4.316046 5.085761 5.988352 13 H 1.091150 2.166175 2.763607 4.010979 4.579640 14 H 1.091150 2.166175 2.763607 4.010979 4.579640 6 7 8 9 10 6 O 0.000000 7 H 3.105040 0.000000 8 H 3.105040 1.754646 0.000000 9 C 4.316046 2.763607 2.763607 0.000000 10 O 5.085761 4.010979 4.010979 1.343880 0.000000 11 H 5.988352 4.579640 4.579640 1.889534 0.966107 12 O 5.020829 2.769857 2.769857 1.198795 2.228003 13 H 2.769857 3.068884 2.517790 2.128966 2.616422 14 H 2.769857 2.517790 3.068884 2.128966 2.616422 11 12 13 14 11 H 0.000000 12 O 2.295409 0.000000 13 H 3.501545 3.105040 0.000000 14 H 3.501545 3.105040 1.754646 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001390 0.766125 -0.000000 2 6 0 -0.001390 -0.766125 0.000000 3 6 0 1.400195 -1.330396 -0.000000 4 8 0 1.400195 -2.674276 -0.000000 5 1 0 2.315498 -2.983441 -0.000000 6 8 0 2.413690 -0.690133 -0.000000 7 1 0 -0.530400 -1.141706 0.877323 8 1 0 -0.530400 -1.141706 -0.877323 9 6 0 -1.400195 1.330396 -0.000000 10 8 0 -1.400195 2.674276 -0.000000 11 1 0 -2.315498 2.983441 -0.000000 12 8 0 -2.413690 0.690133 -0.000000 13 1 0 0.530400 1.141706 -0.877323 14 1 0 0.530400 1.141706 0.877323 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6365710 0.9215396 0.7998247 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 366.1515319844 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.51D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 -0.000000 0.000000 -0.034431 Ang= -3.95 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BU) (AU) (AG) (BG) (BG) (AG) (BU) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) 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. 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) = -457.131145373 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0033 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 -0.001178535 0.000000000 0.006940247 2 6 0.001178535 -0.000000000 -0.006940247 3 6 -0.006370996 0.000000000 -0.000257338 4 8 -0.007500849 0.000000000 0.008962914 5 1 0.003849869 -0.000000000 -0.001515312 6 8 0.009138090 -0.000000000 -0.007944593 7 1 -0.000771784 -0.001103388 0.002578350 8 1 -0.000771784 0.001103388 0.002578350 9 6 0.006370996 -0.000000000 0.000257338 10 8 0.007500849 -0.000000000 -0.008962914 11 1 -0.003849869 0.000000000 0.001515312 12 8 -0.009138090 0.000000000 0.007944593 13 1 0.000771784 0.001103388 -0.002578350 14 1 0.000771784 -0.001103388 -0.002578350 ------------------------------------------------------------------- Cartesian Forces: Max 0.009138090 RMS 0.004404917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012059515 RMS 0.003037944 Search for a local minimum. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.30D-02 DEPred=-2.91D-02 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 8.4853D-01 1.0984D+00 Trust test= 7.89D-01 RLast= 3.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00268 Eigenvalues --- 0.00369 0.00369 0.04004 0.04004 0.05227 Eigenvalues --- 0.05243 0.09144 0.09164 0.12698 0.12698 Eigenvalues --- 0.16000 0.16897 0.21914 0.21933 0.24582 Eigenvalues --- 0.25000 0.25000 0.25193 0.28484 0.28519 Eigenvalues --- 0.28834 0.32377 0.34235 0.34813 0.34813 Eigenvalues --- 0.34813 0.34883 0.39877 0.41848 0.74643 Eigenvalues --- 0.79413 RFO step: Lambda=-1.49480955D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.04749. Iteration 1 RMS(Cart)= 0.01280003 RMS(Int)= 0.00014567 Iteration 2 RMS(Cart)= 0.00018998 RMS(Int)= 0.00004409 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004409 ClnCor: largest displacement from symmetrization is 3.47D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89554 -0.00261 0.00038 -0.00921 -0.00884 2.88670 R2 2.85520 -0.00108 0.00098 -0.00549 -0.00451 2.85069 R3 2.06197 0.00043 -0.00010 0.00127 0.00116 2.06314 R4 2.06197 0.00043 -0.00010 0.00127 0.00116 2.06314 R5 2.85520 -0.00108 0.00098 -0.00549 -0.00451 2.85069 R6 2.06197 0.00043 -0.00010 0.00127 0.00116 2.06314 R7 2.06197 0.00043 -0.00010 0.00127 0.00116 2.06314 R8 2.53957 0.00721 0.00820 0.01057 0.01877 2.55833 R9 2.26539 0.01206 0.00337 0.01173 0.01511 2.28050 R10 1.82568 0.00332 0.00382 0.00291 0.00673 1.83241 R11 2.53957 0.00721 0.00820 0.01057 0.01877 2.55833 R12 2.26539 0.01206 0.00337 0.01173 0.01511 2.28050 R13 1.82568 0.00332 0.00382 0.00291 0.00673 1.83241 A1 1.95172 -0.00016 -0.00194 0.00654 0.00457 1.95629 A2 1.92313 0.00155 -0.00010 0.01619 0.01609 1.93921 A3 1.92313 0.00155 -0.00010 0.01619 0.01609 1.93921 A4 1.89778 -0.00068 0.00042 -0.00629 -0.00597 1.89181 A5 1.89778 -0.00068 0.00042 -0.00629 -0.00597 1.89181 A6 1.86810 -0.00170 0.00141 -0.02840 -0.02712 1.84098 A7 1.95172 -0.00016 -0.00194 0.00654 0.00457 1.95629 A8 1.92313 0.00155 -0.00010 0.01619 0.01609 1.93921 A9 1.92313 0.00155 -0.00010 0.01619 0.01609 1.93921 A10 1.89778 -0.00068 0.00042 -0.00629 -0.00597 1.89181 A11 1.89778 -0.00068 0.00042 -0.00629 -0.00597 1.89181 A12 1.86810 -0.00170 0.00141 -0.02840 -0.02712 1.84098 A13 1.95354 -0.00310 0.00379 -0.01738 -0.01359 1.93995 A14 2.19542 0.00031 -0.00267 0.00518 0.00252 2.19794 A15 2.13423 0.00280 -0.00113 0.01219 0.01107 2.14529 A16 1.89654 -0.00451 0.00443 -0.03660 -0.03217 1.86437 A17 1.95354 -0.00310 0.00379 -0.01738 -0.01359 1.93995 A18 2.19542 0.00031 -0.00267 0.00518 0.00252 2.19794 A19 2.13423 0.00280 -0.00113 0.01219 0.01107 2.14529 A20 1.89654 -0.00451 0.00443 -0.03660 -0.03217 1.86437 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02876 0.00010 -0.00080 0.00756 0.00677 -1.02199 D3 1.02876 -0.00010 0.00080 -0.00756 -0.00677 1.02199 D4 1.02876 -0.00010 0.00080 -0.00756 -0.00677 1.02199 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.08408 -0.00020 0.00160 -0.01511 -0.01354 -1.09762 D7 -1.02876 0.00010 -0.00080 0.00756 0.00677 -1.02199 D8 1.08408 0.00020 -0.00160 0.01511 0.01354 1.09762 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 -0.00000 -0.00000 0.00000 -0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -1.01413 0.00138 -0.00108 0.02030 0.01915 -0.99498 D13 2.12746 0.00138 -0.00108 0.02030 0.01915 2.14662 D14 1.01413 -0.00138 0.00108 -0.02030 -0.01915 0.99498 D15 -2.12746 -0.00138 0.00108 -0.02030 -0.01915 -2.14662 D16 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 1.01413 -0.00138 0.00108 -0.02030 -0.01915 0.99498 D19 -2.12746 -0.00138 0.00108 -0.02030 -0.01915 -2.14662 D20 -1.01413 0.00138 -0.00108 0.02030 0.01915 -0.99498 D21 2.12746 0.00138 -0.00108 0.02030 0.01915 2.14662 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012060 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.031455 0.001800 NO RMS Displacement 0.012881 0.001200 NO Predicted change in Energy=-7.839386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049096 -0.000000 0.007791 2 6 0 0.049096 0.000000 1.532209 3 6 0 1.480483 -0.000000 2.008415 4 8 0 1.545422 0.000000 3.360668 5 1 0 2.485995 0.000000 3.596416 6 8 0 2.460919 -0.000000 1.304792 7 1 0 -0.455857 0.868935 1.958737 8 1 0 -0.455857 -0.868935 1.958737 9 6 0 -1.480483 -0.000000 -0.468415 10 8 0 -1.545422 -0.000000 -1.820668 11 1 0 -2.485995 -0.000000 -2.056416 12 8 0 -2.460919 0.000000 0.235208 13 1 0 0.455857 -0.868935 -0.418737 14 1 0 0.455857 0.868935 -0.418737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527577 0.000000 3 C 2.518354 1.508523 0.000000 4 O 3.712718 2.362680 1.353812 0.000000 5 H 4.393736 3.193654 1.879575 0.969667 0.000000 6 O 2.825312 2.422520 1.206789 2.250502 2.291761 7 H 2.174096 1.091765 2.122953 2.593372 3.477288 8 H 2.174096 1.091765 2.122953 2.593372 3.477288 9 C 1.508523 2.518354 3.860312 4.880367 5.679419 10 O 2.362680 3.712718 4.880367 6.033206 6.752564 11 H 3.193654 4.393736 5.679419 6.752564 7.528293 12 O 2.422520 2.825312 4.321911 5.081267 5.980775 13 H 1.091765 2.174096 2.774162 4.028164 4.582353 14 H 1.091765 2.174096 2.774162 4.028164 4.582353 6 7 8 9 10 6 O 0.000000 7 H 3.112920 0.000000 8 H 3.112920 1.737870 0.000000 9 C 4.321911 2.774162 2.774162 0.000000 10 O 5.081267 4.028164 4.028164 1.353812 0.000000 11 H 5.980775 4.582353 4.582353 1.879575 0.969667 12 O 5.036715 2.783141 2.783141 1.206789 2.250502 13 H 2.783141 3.082823 2.546292 2.122953 2.593372 14 H 2.783141 2.546292 3.082823 2.122953 2.593372 11 12 13 14 11 H 0.000000 12 O 2.291761 0.000000 13 H 3.477288 3.112920 0.000000 14 H 3.477288 3.112920 1.737870 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012479 0.763686 -0.000000 2 6 0 0.012479 -0.763686 0.000000 3 6 0 1.419375 -1.308004 0.000000 4 8 0 1.419375 -2.661816 0.000000 5 1 0 2.347557 -2.942410 0.000000 6 8 0 2.432433 -0.652221 0.000000 7 1 0 -0.512353 -1.165502 0.868935 8 1 0 -0.512353 -1.165502 -0.868935 9 6 0 -1.419375 1.308004 -0.000000 10 8 0 -1.419375 2.661816 -0.000000 11 1 0 -2.347557 2.942410 -0.000000 12 8 0 -2.432433 0.652221 -0.000000 13 1 0 0.512353 1.165502 -0.868935 14 1 0 0.512353 1.165502 0.868935 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5312602 0.9235492 0.7990256 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.3041941477 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.52D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 0.000000 -0.000000 -0.006141 Ang= -0.70 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 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. 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) = -457.131858311 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0035 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 -0.001503587 0.000000000 0.004103178 2 6 0.001503587 -0.000000000 -0.004103178 3 6 -0.000520373 -0.000000000 -0.002312349 4 8 0.001305535 -0.000000000 -0.000741213 5 1 0.000643561 0.000000000 0.000632695 6 8 -0.001847959 0.000000000 0.003159794 7 1 -0.000250646 0.000106882 0.000492513 8 1 -0.000250646 -0.000106882 0.000492513 9 6 0.000520373 0.000000000 0.002312349 10 8 -0.001305535 0.000000000 0.000741213 11 1 -0.000643561 -0.000000000 -0.000632695 12 8 0.001847959 -0.000000000 -0.003159794 13 1 0.000250646 -0.000106882 -0.000492513 14 1 0.000250646 0.000106882 -0.000492513 ------------------------------------------------------------------- Cartesian Forces: Max 0.004103178 RMS 0.001411108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003343126 RMS 0.000961187 Search for a local minimum. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -7.13D-04 DEPred=-7.84D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.4270D+00 3.0369D-01 Trust test= 9.09D-01 RLast= 1.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00268 Eigenvalues --- 0.00369 0.00369 0.03905 0.03905 0.04659 Eigenvalues --- 0.05139 0.08568 0.09311 0.12767 0.12767 Eigenvalues --- 0.16000 0.16794 0.21872 0.21900 0.24621 Eigenvalues --- 0.25000 0.25000 0.27273 0.28190 0.28519 Eigenvalues --- 0.30026 0.32377 0.34799 0.34813 0.34813 Eigenvalues --- 0.34813 0.35094 0.39877 0.41858 0.74643 Eigenvalues --- 0.89390 RFO step: Lambda=-1.24284001D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.08537. Iteration 1 RMS(Cart)= 0.00394845 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88670 -0.00234 0.00075 -0.00900 -0.00825 2.87845 R2 2.85069 -0.00016 0.00038 -0.00137 -0.00098 2.84971 R3 2.06314 0.00039 -0.00010 0.00123 0.00113 2.06427 R4 2.06314 0.00039 -0.00010 0.00123 0.00113 2.06427 R5 2.85069 -0.00016 0.00038 -0.00137 -0.00098 2.84971 R6 2.06314 0.00039 -0.00010 0.00123 0.00113 2.06427 R7 2.06314 0.00039 -0.00010 0.00123 0.00113 2.06427 R8 2.55833 -0.00002 -0.00160 0.00271 0.00111 2.55944 R9 2.28050 -0.00334 -0.00129 -0.00177 -0.00306 2.27744 R10 1.83241 0.00078 -0.00057 0.00267 0.00209 1.83450 R11 2.55833 -0.00002 -0.00160 0.00271 0.00111 2.55944 R12 2.28050 -0.00334 -0.00129 -0.00177 -0.00306 2.27744 R13 1.83241 0.00078 -0.00057 0.00267 0.00209 1.83450 A1 1.95629 0.00087 -0.00039 0.00535 0.00496 1.96125 A2 1.93921 -0.00002 -0.00137 0.00381 0.00244 1.94165 A3 1.93921 -0.00002 -0.00137 0.00381 0.00244 1.94165 A4 1.89181 -0.00039 0.00051 -0.00278 -0.00228 1.88954 A5 1.89181 -0.00039 0.00051 -0.00278 -0.00228 1.88954 A6 1.84098 -0.00012 0.00232 -0.00851 -0.00619 1.83479 A7 1.95629 0.00087 -0.00039 0.00535 0.00496 1.96125 A8 1.93921 -0.00002 -0.00137 0.00381 0.00244 1.94165 A9 1.93921 -0.00002 -0.00137 0.00381 0.00244 1.94165 A10 1.89181 -0.00039 0.00051 -0.00278 -0.00228 1.88954 A11 1.89181 -0.00039 0.00051 -0.00278 -0.00228 1.88954 A12 1.84098 -0.00012 0.00232 -0.00851 -0.00619 1.83479 A13 1.93995 0.00164 0.00116 0.00347 0.00463 1.94458 A14 2.19794 0.00088 -0.00021 0.00376 0.00354 2.20148 A15 2.14529 -0.00252 -0.00094 -0.00723 -0.00817 2.13712 A16 1.86437 0.00084 0.00275 -0.00090 0.00184 1.86621 A17 1.93995 0.00164 0.00116 0.00347 0.00463 1.94458 A18 2.19794 0.00088 -0.00021 0.00376 0.00354 2.20148 A19 2.14529 -0.00252 -0.00094 -0.00723 -0.00817 2.13712 A20 1.86437 0.00084 0.00275 -0.00090 0.00184 1.86621 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.02199 0.00009 -0.00058 0.00289 0.00231 -1.01968 D3 1.02199 -0.00009 0.00058 -0.00289 -0.00231 1.01968 D4 1.02199 -0.00009 0.00058 -0.00289 -0.00231 1.01968 D5 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D6 -1.09762 -0.00018 0.00116 -0.00577 -0.00462 -1.10224 D7 -1.02199 0.00009 -0.00058 0.00289 0.00231 -1.01968 D8 1.09762 0.00018 -0.00116 0.00577 0.00462 1.10224 D9 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.99498 0.00027 -0.00163 0.00641 0.00477 -0.99020 D13 2.14662 0.00027 -0.00163 0.00641 0.00477 2.15139 D14 0.99498 -0.00027 0.00163 -0.00641 -0.00477 0.99020 D15 -2.14662 -0.00027 0.00163 -0.00641 -0.00477 -2.15139 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.99498 -0.00027 0.00163 -0.00641 -0.00477 0.99020 D19 -2.14662 -0.00027 0.00163 -0.00641 -0.00477 -2.15139 D20 -0.99498 0.00027 -0.00163 0.00641 0.00477 -0.99020 D21 2.14662 0.00027 -0.00163 0.00641 0.00477 2.15139 D22 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003343 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.014974 0.001800 NO RMS Displacement 0.003941 0.001200 NO Predicted change in Energy=-6.872174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050845 -0.000000 0.010093 2 6 0 0.050845 0.000000 1.529907 3 6 0 1.480555 -0.000000 2.009489 4 8 0 1.548434 0.000000 3.362184 5 1 0 2.490155 0.000000 3.597909 6 8 0 2.463889 -0.000000 1.312716 7 1 0 -0.454658 0.867361 1.960503 8 1 0 -0.454658 -0.867361 1.960503 9 6 0 -1.480555 -0.000000 -0.469489 10 8 0 -1.548434 -0.000000 -1.822184 11 1 0 -2.490155 -0.000000 -2.057909 12 8 0 -2.463889 0.000000 0.227284 13 1 0 0.454658 -0.867361 -0.420503 14 1 0 0.454658 0.867361 -0.420503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523212 0.000000 3 C 2.518485 1.508002 0.000000 4 O 3.714055 2.366435 1.354397 0.000000 5 H 4.396487 3.197947 1.882118 0.970775 0.000000 6 O 2.832086 2.422799 1.205172 2.244633 2.285344 7 H 2.172436 1.092365 2.121264 2.594109 3.479272 8 H 2.172436 1.092365 2.121264 2.594109 3.479272 9 C 1.508002 2.518485 3.861801 4.884311 5.684212 10 O 2.366435 3.714055 4.884311 6.038896 6.759261 11 H 3.197947 4.396487 5.684212 6.759261 7.536031 12 O 2.422799 2.832086 4.328382 5.091791 5.991967 13 H 1.092365 2.172436 2.776624 4.032045 4.587287 14 H 1.092365 2.172436 2.776624 4.032045 4.587287 6 7 8 9 10 6 O 0.000000 7 H 3.112854 0.000000 8 H 3.112854 1.734722 0.000000 9 C 4.328382 2.776624 2.776624 0.000000 10 O 5.091791 4.032045 4.032045 1.354397 0.000000 11 H 5.991967 4.587287 4.587287 1.882118 0.970775 12 O 5.045906 2.791662 2.791662 1.205172 2.244633 13 H 2.791662 3.083068 2.548735 2.121264 2.594109 14 H 2.791662 2.548735 3.083068 2.121264 2.594109 11 12 13 14 11 H 0.000000 12 O 2.285344 0.000000 13 H 3.479272 3.112854 0.000000 14 H 3.479272 3.112854 1.734722 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012696 0.761500 -0.000000 2 6 0 0.012696 -0.761500 -0.000000 3 6 0 1.416574 -1.312133 0.000000 4 8 0 1.416574 -2.666530 0.000000 5 1 0 2.345298 -2.949156 0.000000 6 8 0 2.433593 -0.665518 0.000000 7 1 0 -0.513752 -1.166221 0.867361 8 1 0 -0.513752 -1.166221 -0.867361 9 6 0 -1.416574 1.312133 0.000000 10 8 0 -1.416574 2.666530 0.000000 11 1 0 -2.345298 2.949156 0.000000 12 8 0 -2.433593 0.665518 0.000000 13 1 0 0.513752 1.166221 -0.867361 14 1 0 0.513752 1.166221 0.867361 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5584289 0.9205625 0.7973228 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.2710180663 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.51D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001338 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 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) = -457.131929565 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 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 -0.000439443 0.000000000 0.000924790 2 6 0.000439443 -0.000000000 -0.000924790 3 6 0.000105588 -0.000000000 -0.000029457 4 8 0.000413360 -0.000000000 0.000016220 5 1 -0.000506979 0.000000000 -0.000125340 6 8 -0.000374146 0.000000000 0.000097034 7 1 -0.000063632 0.000135761 0.000111416 8 1 -0.000063632 -0.000135761 0.000111416 9 6 -0.000105588 0.000000000 0.000029457 10 8 -0.000413360 0.000000000 -0.000016220 11 1 0.000506979 -0.000000000 0.000125340 12 8 0.000374146 -0.000000000 -0.000097034 13 1 0.000063632 -0.000135761 -0.000111416 14 1 0.000063632 0.000135761 -0.000111416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000924790 RMS 0.000286474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000747262 RMS 0.000180729 Search for a local minimum. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.13D-05 DEPred=-6.87D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.4270D+00 8.1064D-02 Trust test= 1.04D+00 RLast= 2.70D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00268 Eigenvalues --- 0.00369 0.00369 0.03861 0.03861 0.04572 Eigenvalues --- 0.05115 0.08331 0.09376 0.12806 0.12806 Eigenvalues --- 0.16000 0.16828 0.21692 0.21863 0.24536 Eigenvalues --- 0.25000 0.25000 0.25710 0.28189 0.28519 Eigenvalues --- 0.31078 0.32377 0.34597 0.34813 0.34813 Eigenvalues --- 0.34813 0.35130 0.39877 0.45026 0.74643 Eigenvalues --- 0.87009 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.05837359D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.10572 -0.10572 Iteration 1 RMS(Cart)= 0.00099145 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87845 -0.00075 -0.00087 -0.00240 -0.00327 2.87518 R2 2.84971 -0.00036 -0.00010 -0.00123 -0.00133 2.84838 R3 2.06427 0.00018 0.00012 0.00050 0.00062 2.06490 R4 2.06427 0.00018 0.00012 0.00050 0.00062 2.06490 R5 2.84971 -0.00036 -0.00010 -0.00123 -0.00133 2.84838 R6 2.06427 0.00018 0.00012 0.00050 0.00062 2.06490 R7 2.06427 0.00018 0.00012 0.00050 0.00062 2.06490 R8 2.55944 -0.00011 0.00012 -0.00026 -0.00015 2.55929 R9 2.27744 -0.00036 -0.00032 -0.00017 -0.00049 2.27695 R10 1.83450 -0.00052 0.00022 -0.00138 -0.00115 1.83334 R11 2.55944 -0.00011 0.00012 -0.00026 -0.00015 2.55929 R12 2.27744 -0.00036 -0.00032 -0.00017 -0.00049 2.27695 R13 1.83450 -0.00052 0.00022 -0.00138 -0.00115 1.83334 A1 1.96125 0.00004 0.00052 0.00012 0.00065 1.96190 A2 1.94165 0.00002 0.00026 0.00030 0.00055 1.94221 A3 1.94165 0.00002 0.00026 0.00030 0.00055 1.94221 A4 1.88954 -0.00004 -0.00024 -0.00032 -0.00056 1.88898 A5 1.88954 -0.00004 -0.00024 -0.00032 -0.00056 1.88898 A6 1.83479 -0.00001 -0.00065 -0.00012 -0.00078 1.83401 A7 1.96125 0.00004 0.00052 0.00012 0.00065 1.96190 A8 1.94165 0.00002 0.00026 0.00030 0.00055 1.94221 A9 1.94165 0.00002 0.00026 0.00030 0.00055 1.94221 A10 1.88954 -0.00004 -0.00024 -0.00032 -0.00056 1.88898 A11 1.88954 -0.00004 -0.00024 -0.00032 -0.00056 1.88898 A12 1.83479 -0.00001 -0.00065 -0.00012 -0.00078 1.83401 A13 1.94458 -0.00004 0.00049 -0.00059 -0.00011 1.94448 A14 2.20148 -0.00014 0.00037 -0.00075 -0.00038 2.20111 A15 2.13712 0.00018 -0.00086 0.00134 0.00048 2.13760 A16 1.86621 0.00000 0.00019 -0.00017 0.00002 1.86623 A17 1.94458 -0.00004 0.00049 -0.00059 -0.00011 1.94448 A18 2.20148 -0.00014 0.00037 -0.00075 -0.00038 2.20111 A19 2.13712 0.00018 -0.00086 0.00134 0.00048 2.13760 A20 1.86621 0.00000 0.00019 -0.00017 0.00002 1.86623 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D2 -1.01968 -0.00001 0.00024 -0.00011 0.00013 -1.01954 D3 1.01968 0.00001 -0.00024 0.00011 -0.00013 1.01954 D4 1.01968 0.00001 -0.00024 0.00011 -0.00013 1.01954 D5 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D6 -1.10224 0.00002 -0.00049 0.00023 -0.00026 -1.10251 D7 -1.01968 -0.00001 0.00024 -0.00011 0.00013 -1.01954 D8 1.10224 -0.00002 0.00049 -0.00023 0.00026 1.10251 D9 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D10 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.99020 0.00003 0.00050 0.00023 0.00074 -0.98947 D13 2.15139 0.00003 0.00050 0.00023 0.00074 2.15213 D14 0.99020 -0.00003 -0.00050 -0.00023 -0.00074 0.98947 D15 -2.15139 -0.00003 -0.00050 -0.00023 -0.00074 -2.15213 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 0.99020 -0.00003 -0.00050 -0.00023 -0.00074 0.98947 D19 -2.15139 -0.00003 -0.00050 -0.00023 -0.00074 -2.15213 D20 -0.99020 0.00003 0.00050 0.00023 0.00074 -0.98947 D21 2.15139 0.00003 0.00050 0.00023 0.00074 2.15213 D22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D23 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000747 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.002937 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-3.029252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051130 -0.000000 0.010981 2 6 0 0.051130 0.000000 1.529019 3 6 0 1.480079 -0.000000 2.008657 4 8 0 1.547549 0.000000 3.361294 5 1 0 2.488601 0.000000 3.597175 6 8 0 2.463077 -0.000000 1.311856 7 1 0 -0.454293 0.867365 1.960538 8 1 0 -0.454293 -0.867365 1.960538 9 6 0 -1.480079 -0.000000 -0.468657 10 8 0 -1.547549 -0.000000 -1.821294 11 1 0 -2.488601 -0.000000 -2.057175 12 8 0 -2.463077 0.000000 0.228144 13 1 0 0.454293 -0.867365 -0.420538 14 1 0 0.454293 0.867365 -0.420538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521479 0.000000 3 C 2.517004 1.507298 0.000000 4 O 3.712192 2.365692 1.354319 0.000000 5 H 4.394431 3.196644 1.881623 0.970164 0.000000 6 O 2.830815 2.421703 1.204913 2.244635 2.285461 7 H 2.171551 1.092695 2.120480 2.592645 3.477287 8 H 2.171551 1.092695 2.120480 2.592645 3.477287 9 C 1.507298 2.517004 3.860003 4.882115 5.681673 10 O 2.365692 3.712192 4.882115 6.036459 6.756501 11 H 3.196644 4.394431 5.681673 6.756501 7.532875 12 O 2.421703 2.830815 4.326512 5.089376 5.989114 13 H 1.092695 2.171551 2.775887 4.031102 4.586148 14 H 1.092695 2.171551 2.775887 4.031102 4.586148 6 7 8 9 10 6 O 0.000000 7 H 3.111938 0.000000 8 H 3.111938 1.734731 0.000000 9 C 4.326512 2.775887 2.775887 0.000000 10 O 5.089376 4.031102 4.031102 1.354319 0.000000 11 H 5.989114 4.586148 4.586148 1.881623 0.970164 12 O 5.043949 2.790829 2.790829 1.204913 2.244635 13 H 2.790829 3.082911 2.548539 2.120480 2.592645 14 H 2.790829 2.548539 3.082911 2.120480 2.592645 11 12 13 14 11 H 0.000000 12 O 2.285461 0.000000 13 H 3.477287 3.111938 0.000000 14 H 3.477287 3.111938 1.734731 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013254 0.760624 -0.000000 2 6 0 0.013254 -0.760624 -0.000000 3 6 0 1.416535 -1.310853 0.000000 4 8 0 1.416535 -2.665171 0.000000 5 1 0 2.344667 -2.947641 0.000000 6 8 0 2.433025 -0.663889 -0.000000 7 1 0 -0.513038 -1.166428 0.867365 8 1 0 -0.513038 -1.166428 -0.867365 9 6 0 -1.416535 1.310853 0.000000 10 8 0 -1.416535 2.665171 0.000000 11 1 0 -2.344667 2.947641 0.000000 12 8 0 -2.433025 0.663889 0.000000 13 1 0 0.513038 1.166428 -0.867365 14 1 0 0.513038 1.166428 0.867365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5595146 0.9214273 0.7979939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.3918138640 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.50D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000180 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 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) = -457.131932295 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0035 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 -0.000003751 -0.000000000 -0.000007361 2 6 0.000003751 0.000000000 0.000007361 3 6 -0.000028794 0.000000000 0.000112215 4 8 -0.000022728 -0.000000000 -0.000034024 5 1 0.000049593 0.000000000 0.000045033 6 8 0.000064876 -0.000000000 -0.000060507 7 1 -0.000010548 0.000002056 0.000006933 8 1 -0.000010548 -0.000002056 0.000006933 9 6 0.000028794 -0.000000000 -0.000112215 10 8 0.000022728 0.000000000 0.000034024 11 1 -0.000049593 -0.000000000 -0.000045033 12 8 -0.000064876 0.000000000 0.000060507 13 1 0.000010548 -0.000002056 -0.000006933 14 1 0.000010548 0.000002056 -0.000006933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112215 RMS 0.000036416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088521 RMS 0.000031303 Search for a local minimum. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -2.73D-06 DEPred=-3.03D-06 R= 9.01D-01 TightC=F SS= 1.41D+00 RLast= 5.37D-03 DXNew= 1.4270D+00 1.6113D-02 Trust test= 9.01D-01 RLast= 5.37D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00268 0.00268 Eigenvalues --- 0.00369 0.00369 0.03856 0.03856 0.04480 Eigenvalues --- 0.05111 0.08342 0.09385 0.12811 0.12811 Eigenvalues --- 0.16000 0.16868 0.21227 0.21862 0.24769 Eigenvalues --- 0.25000 0.25000 0.26849 0.28055 0.28519 Eigenvalues --- 0.31581 0.32377 0.34304 0.34813 0.34813 Eigenvalues --- 0.34813 0.35155 0.39877 0.46862 0.74643 Eigenvalues --- 0.89271 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.44230123D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93448 0.07815 -0.01263 Iteration 1 RMS(Cart)= 0.00022094 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.22D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87518 0.00008 0.00011 0.00016 0.00027 2.87545 R2 2.84838 0.00008 0.00007 0.00015 0.00023 2.84861 R3 2.06490 0.00001 -0.00003 0.00005 0.00002 2.06492 R4 2.06490 0.00001 -0.00003 0.00005 0.00002 2.06492 R5 2.84838 0.00008 0.00007 0.00015 0.00023 2.84861 R6 2.06490 0.00001 -0.00003 0.00005 0.00002 2.06492 R7 2.06490 0.00001 -0.00003 0.00005 0.00002 2.06492 R8 2.55929 0.00001 0.00002 -0.00004 -0.00002 2.55928 R9 2.27695 0.00009 -0.00001 0.00009 0.00008 2.27704 R10 1.83334 0.00006 0.00010 -0.00002 0.00008 1.83343 R11 2.55929 0.00001 0.00002 -0.00004 -0.00002 2.55928 R12 2.27695 0.00009 -0.00001 0.00009 0.00008 2.27704 R13 1.83334 0.00006 0.00010 -0.00002 0.00008 1.83343 A1 1.96190 0.00004 0.00002 0.00014 0.00016 1.96206 A2 1.94221 -0.00001 -0.00001 -0.00003 -0.00004 1.94217 A3 1.94221 -0.00001 -0.00001 -0.00003 -0.00004 1.94217 A4 1.88898 -0.00001 0.00001 -0.00001 -0.00001 1.88897 A5 1.88898 -0.00001 0.00001 -0.00001 -0.00001 1.88897 A6 1.83401 0.00000 -0.00003 -0.00005 -0.00008 1.83393 A7 1.96190 0.00004 0.00002 0.00014 0.00016 1.96206 A8 1.94221 -0.00001 -0.00001 -0.00003 -0.00004 1.94217 A9 1.94221 -0.00001 -0.00001 -0.00003 -0.00004 1.94217 A10 1.88898 -0.00001 0.00001 -0.00001 -0.00001 1.88897 A11 1.88898 -0.00001 0.00001 -0.00001 -0.00001 1.88897 A12 1.83401 0.00000 -0.00003 -0.00005 -0.00008 1.83393 A13 1.94448 0.00002 0.00007 -0.00002 0.00005 1.94452 A14 2.20111 -0.00002 0.00007 -0.00016 -0.00009 2.20102 A15 2.13760 0.00000 -0.00013 0.00018 0.00005 2.13765 A16 1.86623 0.00006 0.00002 0.00023 0.00026 1.86649 A17 1.94448 0.00002 0.00007 -0.00002 0.00005 1.94452 A18 2.20111 -0.00002 0.00007 -0.00016 -0.00009 2.20102 A19 2.13760 0.00000 -0.00013 0.00018 0.00005 2.13765 A20 1.86623 0.00006 0.00002 0.00023 0.00026 1.86649 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.01954 0.00001 0.00002 0.00005 0.00008 -1.01947 D3 1.01954 -0.00001 -0.00002 -0.00005 -0.00008 1.01947 D4 1.01954 -0.00001 -0.00002 -0.00005 -0.00008 1.01947 D5 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D6 -1.10251 -0.00001 -0.00004 -0.00011 -0.00015 -1.10266 D7 -1.01954 0.00001 0.00002 0.00005 0.00008 -1.01947 D8 1.10251 0.00001 0.00004 0.00011 0.00015 1.10266 D9 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.98947 0.00001 0.00001 0.00004 0.00005 -0.98942 D13 2.15213 0.00001 0.00001 0.00004 0.00005 2.15218 D14 0.98947 -0.00001 -0.00001 -0.00004 -0.00005 0.98942 D15 -2.15213 -0.00001 -0.00001 -0.00004 -0.00005 -2.15218 D16 3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.98947 -0.00001 -0.00001 -0.00004 -0.00005 0.98942 D19 -2.15213 -0.00001 -0.00001 -0.00004 -0.00005 -2.15218 D20 -0.98947 0.00001 0.00001 0.00004 0.00005 -0.98942 D21 2.15213 0.00001 0.00001 0.00004 0.00005 2.15218 D22 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D25 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000749 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-7.208851D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5073 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5073 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3543 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2049 -DE/DX = 0.0001 ! ! R10 R(4,5) 0.9702 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.3543 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2049 -DE/DX = 0.0001 ! ! R13 R(10,11) 0.9702 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 112.4085 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2803 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2803 -DE/DX = 0.0 ! ! A4 A(9,1,13) 108.2304 -DE/DX = 0.0 ! ! A5 A(9,1,14) 108.2304 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.0813 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4085 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.2803 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.2803 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.2304 -DE/DX = 0.0 ! ! A11 A(3,2,8) 108.2304 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.0813 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4102 -DE/DX = 0.0 ! ! A14 A(2,3,6) 126.1143 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.4755 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.9272 -DE/DX = 0.0001 ! ! A17 A(1,9,10) 111.4102 -DE/DX = 0.0 ! ! A18 A(1,9,12) 126.1143 -DE/DX = 0.0 ! ! A19 A(10,9,12) 122.4755 -DE/DX = 0.0 ! ! A20 A(9,10,11) 106.9272 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.4155 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.4155 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 58.4155 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -63.1689 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -58.4155 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 63.1689 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,12) 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,9,10) -56.6923 -DE/DX = 0.0 ! ! D13 D(13,1,9,12) 123.3077 -DE/DX = 0.0 ! ! D14 D(14,1,9,10) 56.6923 -DE/DX = 0.0 ! ! D15 D(14,1,9,12) -123.3077 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 0.0 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 56.6923 -DE/DX = 0.0 ! ! D19 D(7,2,3,6) -123.3077 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -56.6923 -DE/DX = 0.0 ! ! D21 D(8,2,3,6) 123.3077 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(1,9,10,11) -180.0 -DE/DX = 0.0 ! ! D25 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051130 -0.000000 0.010981 2 6 0 0.051130 0.000000 1.529019 3 6 0 1.480079 -0.000000 2.008657 4 8 0 1.547549 0.000000 3.361294 5 1 0 2.488601 0.000000 3.597175 6 8 0 2.463077 -0.000000 1.311856 7 1 0 -0.454293 0.867365 1.960538 8 1 0 -0.454293 -0.867365 1.960538 9 6 0 -1.480079 -0.000000 -0.468657 10 8 0 -1.547549 -0.000000 -1.821294 11 1 0 -2.488601 -0.000000 -2.057175 12 8 0 -2.463077 0.000000 0.228144 13 1 0 0.454293 -0.867365 -0.420538 14 1 0 0.454293 0.867365 -0.420538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521479 0.000000 3 C 2.517004 1.507298 0.000000 4 O 3.712192 2.365692 1.354319 0.000000 5 H 4.394431 3.196644 1.881623 0.970164 0.000000 6 O 2.830815 2.421703 1.204913 2.244635 2.285461 7 H 2.171551 1.092695 2.120480 2.592645 3.477287 8 H 2.171551 1.092695 2.120480 2.592645 3.477287 9 C 1.507298 2.517004 3.860003 4.882115 5.681673 10 O 2.365692 3.712192 4.882115 6.036459 6.756501 11 H 3.196644 4.394431 5.681673 6.756501 7.532875 12 O 2.421703 2.830815 4.326512 5.089376 5.989114 13 H 1.092695 2.171551 2.775887 4.031102 4.586148 14 H 1.092695 2.171551 2.775887 4.031102 4.586148 6 7 8 9 10 6 O 0.000000 7 H 3.111938 0.000000 8 H 3.111938 1.734731 0.000000 9 C 4.326512 2.775887 2.775887 0.000000 10 O 5.089376 4.031102 4.031102 1.354319 0.000000 11 H 5.989114 4.586148 4.586148 1.881623 0.970164 12 O 5.043949 2.790829 2.790829 1.204913 2.244635 13 H 2.790829 3.082911 2.548539 2.120480 2.592645 14 H 2.790829 2.548539 3.082911 2.120480 2.592645 11 12 13 14 11 H 0.000000 12 O 2.285461 0.000000 13 H 3.477287 3.111938 0.000000 14 H 3.477287 3.111938 1.734731 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013254 0.760624 -0.000000 2 6 0 0.013254 -0.760624 -0.000000 3 6 0 1.416535 -1.310853 0.000000 4 8 0 1.416535 -2.665171 0.000000 5 1 0 2.344667 -2.947641 0.000000 6 8 0 2.433025 -0.663889 -0.000000 7 1 0 -0.513038 -1.166428 0.867365 8 1 0 -0.513038 -1.166428 -0.867365 9 6 0 -1.416535 1.310853 0.000000 10 8 0 -1.416535 2.665171 0.000000 11 1 0 -2.344667 2.947641 0.000000 12 8 0 -2.433025 0.663889 -0.000000 13 1 0 0.513038 1.166428 -0.867365 14 1 0 0.513038 1.166428 0.867365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5595146 0.9214273 0.7979939 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18555 -19.18555 -19.13037 -19.13037 -10.32137 Alpha occ. eigenvalues -- -10.32136 -10.20366 -10.20341 -1.12736 -1.12675 Alpha occ. eigenvalues -- -1.03868 -1.03835 -0.82489 -0.73419 -0.64244 Alpha occ. eigenvalues -- -0.59284 -0.53631 -0.51300 -0.50679 -0.50107 Alpha occ. eigenvalues -- -0.47824 -0.47388 -0.42694 -0.42338 -0.40825 Alpha occ. eigenvalues -- -0.40160 -0.37546 -0.34427 -0.34274 -0.30466 Alpha occ. eigenvalues -- -0.29621 Alpha virt. eigenvalues -- -0.01804 -0.01074 -0.00999 -0.00314 0.02238 Alpha virt. eigenvalues -- 0.03292 0.03654 0.06544 0.07224 0.07250 Alpha virt. eigenvalues -- 0.07660 0.07970 0.09070 0.10327 0.12383 Alpha virt. eigenvalues -- 0.13596 0.14402 0.14938 0.15502 0.16308 Alpha virt. eigenvalues -- 0.17552 0.18904 0.20506 0.20706 0.20881 Alpha virt. eigenvalues -- 0.21360 0.22352 0.23046 0.24061 0.25756 Alpha virt. eigenvalues -- 0.26241 0.26970 0.27685 0.27773 0.28354 Alpha virt. eigenvalues -- 0.28361 0.28406 0.31053 0.32504 0.33732 Alpha virt. eigenvalues -- 0.34433 0.36836 0.37688 0.38818 0.40282 Alpha virt. eigenvalues -- 0.40453 0.43031 0.44095 0.48977 0.49460 Alpha virt. eigenvalues -- 0.51653 0.52872 0.54038 0.55122 0.56350 Alpha virt. eigenvalues -- 0.58622 0.58929 0.59294 0.64079 0.64443 Alpha virt. eigenvalues -- 0.65445 0.67018 0.68333 0.68817 0.72274 Alpha virt. eigenvalues -- 0.73603 0.74338 0.79008 0.81006 0.81674 Alpha virt. eigenvalues -- 0.86427 0.89801 0.91838 0.93440 0.98380 Alpha virt. eigenvalues -- 0.98733 0.99316 1.01415 1.02838 1.03182 Alpha virt. eigenvalues -- 1.04382 1.07177 1.07865 1.09151 1.10587 Alpha virt. eigenvalues -- 1.12538 1.12975 1.17267 1.17319 1.18929 Alpha virt. eigenvalues -- 1.22535 1.23549 1.23926 1.25667 1.29745 Alpha virt. eigenvalues -- 1.31063 1.31995 1.33338 1.37798 1.39219 Alpha virt. eigenvalues -- 1.44133 1.50299 1.50715 1.54764 1.54774 Alpha virt. eigenvalues -- 1.55881 1.56806 1.57999 1.66644 1.66757 Alpha virt. eigenvalues -- 1.69496 1.70504 1.75379 1.76703 1.80727 Alpha virt. eigenvalues -- 1.86046 1.87760 1.91536 1.92834 1.95878 Alpha virt. eigenvalues -- 2.01623 2.04488 2.05907 2.07314 2.08284 Alpha virt. eigenvalues -- 2.14065 2.15334 2.18797 2.21320 2.26264 Alpha virt. eigenvalues -- 2.30866 2.33187 2.37771 2.38138 2.41327 Alpha virt. eigenvalues -- 2.42618 2.51365 2.52566 2.53985 2.61139 Alpha virt. eigenvalues -- 2.61990 2.62488 2.68328 2.69647 2.83489 Alpha virt. eigenvalues -- 2.83604 2.84657 2.86546 2.92429 2.93177 Alpha virt. eigenvalues -- 2.94667 2.99373 3.12336 3.18970 3.28222 Alpha virt. eigenvalues -- 3.31123 3.33330 3.35174 3.36069 3.39217 Alpha virt. eigenvalues -- 3.40643 3.42649 3.47540 3.47771 3.51584 Alpha virt. eigenvalues -- 3.51788 3.55986 3.58322 3.61866 3.62004 Alpha virt. eigenvalues -- 3.69202 3.71499 3.74876 3.81282 3.92357 Alpha virt. eigenvalues -- 3.92862 4.19562 4.20855 4.30375 4.38120 Alpha virt. eigenvalues -- 4.56034 4.94427 4.96590 5.03502 5.05900 Alpha virt. eigenvalues -- 5.21757 5.24458 5.42328 5.49032 5.76208 Alpha virt. eigenvalues -- 5.76926 6.08830 6.10380 6.73949 6.75385 Alpha virt. eigenvalues -- 6.78998 6.80945 6.85362 6.86131 6.94208 Alpha virt. eigenvalues -- 6.94867 6.98578 6.98794 7.06303 7.09563 Alpha virt. eigenvalues -- 7.12011 7.12378 7.19911 7.21296 7.28154 Alpha virt. eigenvalues -- 7.28186 7.34360 7.35226 23.89810 23.98160 Alpha virt. eigenvalues -- 24.08236 24.08669 49.91107 49.91553 49.98311 Alpha virt. eigenvalues -- 49.99463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839116 -0.384454 0.214676 -0.025149 0.008586 -0.049056 2 C -0.384454 5.839116 -0.171713 0.021367 -0.034407 0.017128 3 C 0.214676 -0.171713 5.018495 0.202324 0.016944 0.353341 4 O -0.025149 0.021367 0.202324 8.033104 0.247996 -0.083967 5 H 0.008586 -0.034407 0.016944 0.247996 0.436803 0.025043 6 O -0.049056 0.017128 0.353341 -0.083967 0.025043 8.169825 7 H -0.060162 0.432931 -0.033288 0.003190 -0.000295 -0.002022 8 H -0.060162 0.432931 -0.033288 0.003190 -0.000295 -0.002022 9 C -0.171713 0.214676 -0.091867 0.005121 0.000072 0.042229 10 O 0.021367 -0.025149 0.005121 0.000034 -0.000001 0.000161 11 H -0.034407 0.008586 0.000072 -0.000001 0.000000 -0.000006 12 O 0.017128 -0.049056 0.042229 0.000161 -0.000006 -0.000380 13 H 0.432931 -0.060162 0.009140 0.000325 -0.000023 0.000502 14 H 0.432931 -0.060162 0.009140 0.000325 -0.000023 0.000502 7 8 9 10 11 12 1 C -0.060162 -0.060162 -0.171713 0.021367 -0.034407 0.017128 2 C 0.432931 0.432931 0.214676 -0.025149 0.008586 -0.049056 3 C -0.033288 -0.033288 -0.091867 0.005121 0.000072 0.042229 4 O 0.003190 0.003190 0.005121 0.000034 -0.000001 0.000161 5 H -0.000295 -0.000295 0.000072 -0.000001 0.000000 -0.000006 6 O -0.002022 -0.002022 0.042229 0.000161 -0.000006 -0.000380 7 H 0.526673 -0.029466 0.009140 0.000325 -0.000023 0.000502 8 H -0.029466 0.526673 0.009140 0.000325 -0.000023 0.000502 9 C 0.009140 0.009140 5.018495 0.202324 0.016944 0.353341 10 O 0.000325 0.000325 0.202324 8.033104 0.247996 -0.083967 11 H -0.000023 -0.000023 0.016944 0.247996 0.436803 0.025043 12 O 0.000502 0.000502 0.353341 -0.083967 0.025043 8.169825 13 H 0.006440 -0.005272 -0.033288 0.003190 -0.000295 -0.002022 14 H -0.005272 0.006440 -0.033288 0.003190 -0.000295 -0.002022 13 14 1 C 0.432931 0.432931 2 C -0.060162 -0.060162 3 C 0.009140 0.009140 4 O 0.000325 0.000325 5 H -0.000023 -0.000023 6 O 0.000502 0.000502 7 H 0.006440 -0.005272 8 H -0.005272 0.006440 9 C -0.033288 -0.033288 10 O 0.003190 0.003190 11 H -0.000295 -0.000295 12 O -0.002022 -0.002022 13 H 0.526673 -0.029466 14 H -0.029466 0.526673 Mulliken charges: 1 1 C -0.181633 2 C -0.181633 3 C 0.458673 4 O -0.408021 5 H 0.299606 6 O -0.471278 7 H 0.151327 8 H 0.151327 9 C 0.458673 10 O -0.408021 11 H 0.299606 12 O -0.471278 13 H 0.151327 14 H 0.151327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121020 2 C 0.121020 3 C 0.458673 4 O -0.108415 6 O -0.471278 9 C 0.458673 10 O -0.108415 12 O -0.471278 Electronic spatial extent (au): = 1306.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8042 YY= -40.8996 ZZ= -44.7511 XY= -9.0555 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6526 YY= 5.2520 ZZ= 1.4005 XY= -9.0555 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.9815 YYYY= -716.6611 ZZZZ= -54.2100 XXXY= 166.9085 XXXZ= -0.0000 YYYX= 132.3519 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -124.1345 XXZZ= -131.2289 YYZZ= -137.6512 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 85.6706 N-N= 3.653918138640D+02 E-N=-1.804388535957D+03 KE= 4.555429226880D+02 Symmetry AG KE= 2.188626874523D+02 Symmetry BG KE= 1.053112147837D+01 Symmetry AU KE= 1.032470067861D+01 Symmetry BU KE= 2.158244130787D+02 B after Tr= -0.017472 0.000000 0.000105 Rot= 0.999982 -0.000000 -0.006004 -0.000000 Ang= -0.69 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 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 O,9,B9,1,A8,2,D7,0 H,10,B10,9,A9,1,D8,0 O,9,B11,1,A10,2,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.52147874 B2=1.5072983 B3=1.35431876 B4=0.97016437 B5=1.20491256 B6=1.09269547 B7=1.09269547 B8=1.5072983 B9=1.35431876 B10=0.97016437 B11=1.20491256 B12=1.09269547 B13=1.09269547 A1=112.40852561 A2=111.41023417 A3=106.9272134 A4=126.11428216 A5=111.28030608 A6=111.28030608 A7=112.40852561 A8=111.41023417 A9=106.9272134 A10=126.11428216 A11=111.28030608 A12=111.28030608 D1=180. D2=180. D3=0. D4=121.58446843 D5=-121.58446843 D6=180. D7=180. D8=180. D9=0. D10=58.41553157 D11=-58.41553157 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O4\BESSELMAN\24-May -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H6O4 suc cinic acid\\0,1\C,-0.0511301584,-0.0000000067,0.0109808344\C,0.0511301 584,0.0000000061,1.5290191656\C,1.4800794821,-0.0000000004,2.008656508 7\O,1.5475485841,0.0000000113,3.3612936474\H,2.4886005424,0.0000000062 ,3.5971752238\O,2.4630769119,-0.0000000142,1.311856436\H,-0.4542925513 ,0.867365439,1.9605379764\H,-0.4542925645,-0.8673654112,1.960537992\C, -1.4800794821,-0.0000000002,-0.4686565087\O,-1.5475485841,-0.000000011 9,-1.8212936474\H,-2.4886005424,-0.0000000068,-2.0571752238\O,-2.46307 69119,0.0000000136,0.228143564\H,0.4542925513,-0.8673654396,-0.4205379 764\H,0.4542925645,0.8673654106,-0.420537992\\Version=ES64L-G16RevC.01 \State=1-AG\HF=-457.1319323\RMSD=1.905e-09\RMSF=3.642e-05\Dipole=0.,0. ,0.\Quadrupole=-4.2540924,1.0412744,3.212818,0.0000001,7.13947,0.\PG=C 02H [SGH(C4H2O4),X(H4)]\\@ The archive entry for this job was punched. IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 4 minutes 52.8 seconds. Elapsed time: 0 days 0 hours 4 minutes 53.7 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri May 24 18:08:43 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-1704971/135303/Gau-1956876.chk" -------------------- C4H6O4 succinic acid -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0511301584,-0.0000000067,0.0109808344 C,0,0.0511301584,0.0000000061,1.5290191656 C,0,1.4800794821,-0.0000000004,2.0086565087 O,0,1.5475485841,0.0000000113,3.3612936474 H,0,2.4886005424,0.0000000062,3.5971752238 O,0,2.4630769119,-0.0000000142,1.311856436 H,0,-0.4542925513,0.867365439,1.9605379764 H,0,-0.4542925645,-0.8673654112,1.960537992 C,0,-1.4800794821,-0.0000000002,-0.4686565087 O,0,-1.5475485841,-0.0000000119,-1.8212936474 H,0,-2.4886005424,-0.0000000068,-2.0571752238 O,0,-2.4630769119,0.0000000136,0.228143564 H,0,0.4542925513,-0.8673654396,-0.4205379764 H,0,0.4542925645,0.8673654106,-0.420537992 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5073 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0927 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0927 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5073 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0927 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3543 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.2049 calculate D2E/DX2 analytically ! ! R10 R(4,5) 0.9702 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.3543 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.2049 calculate D2E/DX2 analytically ! ! R13 R(10,11) 0.9702 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 112.4085 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.2803 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.2803 calculate D2E/DX2 analytically ! ! A4 A(9,1,13) 108.2304 calculate D2E/DX2 analytically ! ! A5 A(9,1,14) 108.2304 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 105.0813 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.4085 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 111.2803 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 111.2803 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 108.2304 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 108.2304 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 105.0813 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 111.4102 calculate D2E/DX2 analytically ! ! A14 A(2,3,6) 126.1143 calculate D2E/DX2 analytically ! ! A15 A(4,3,6) 122.4755 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 106.9272 calculate D2E/DX2 analytically ! ! A17 A(1,9,10) 111.4102 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 126.1143 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 122.4755 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 106.9272 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -58.4155 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 58.4155 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) 58.4155 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) -63.1689 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,3) -58.4155 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,7) 63.1689 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,12) 0.0 calculate D2E/DX2 analytically ! ! D12 D(13,1,9,10) -56.6923 calculate D2E/DX2 analytically ! ! D13 D(13,1,9,12) 123.3077 calculate D2E/DX2 analytically ! ! D14 D(14,1,9,10) 56.6923 calculate D2E/DX2 analytically ! ! D15 D(14,1,9,12) -123.3077 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 56.6923 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,6) -123.3077 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,4) -56.6923 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,6) 123.3077 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,9,10,11) 0.0 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 -0.051130 -0.000000 0.010981 2 6 0 0.051130 0.000000 1.529019 3 6 0 1.480079 -0.000000 2.008657 4 8 0 1.547549 0.000000 3.361294 5 1 0 2.488601 0.000000 3.597175 6 8 0 2.463077 -0.000000 1.311856 7 1 0 -0.454293 0.867365 1.960538 8 1 0 -0.454293 -0.867365 1.960538 9 6 0 -1.480079 -0.000000 -0.468657 10 8 0 -1.547549 -0.000000 -1.821294 11 1 0 -2.488601 -0.000000 -2.057175 12 8 0 -2.463077 0.000000 0.228144 13 1 0 0.454293 -0.867365 -0.420538 14 1 0 0.454293 0.867365 -0.420538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521479 0.000000 3 C 2.517004 1.507298 0.000000 4 O 3.712192 2.365692 1.354319 0.000000 5 H 4.394431 3.196644 1.881623 0.970164 0.000000 6 O 2.830815 2.421703 1.204913 2.244635 2.285461 7 H 2.171551 1.092695 2.120480 2.592645 3.477287 8 H 2.171551 1.092695 2.120480 2.592645 3.477287 9 C 1.507298 2.517004 3.860003 4.882115 5.681673 10 O 2.365692 3.712192 4.882115 6.036459 6.756501 11 H 3.196644 4.394431 5.681673 6.756501 7.532875 12 O 2.421703 2.830815 4.326512 5.089376 5.989114 13 H 1.092695 2.171551 2.775887 4.031102 4.586148 14 H 1.092695 2.171551 2.775887 4.031102 4.586148 6 7 8 9 10 6 O 0.000000 7 H 3.111938 0.000000 8 H 3.111938 1.734731 0.000000 9 C 4.326512 2.775887 2.775887 0.000000 10 O 5.089376 4.031102 4.031102 1.354319 0.000000 11 H 5.989114 4.586148 4.586148 1.881623 0.970164 12 O 5.043949 2.790829 2.790829 1.204913 2.244635 13 H 2.790829 3.082911 2.548539 2.120480 2.592645 14 H 2.790829 2.548539 3.082911 2.120480 2.592645 11 12 13 14 11 H 0.000000 12 O 2.285461 0.000000 13 H 3.477287 3.111938 0.000000 14 H 3.477287 3.111938 1.734731 0.000000 Stoichiometry C4H6O4 Framework group C2H[SGH(C4H2O4),X(H4)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013254 0.760624 -0.000000 2 6 0 0.013254 -0.760624 0.000000 3 6 0 1.416535 -1.310853 0.000000 4 8 0 1.416535 -2.665171 0.000000 5 1 0 2.344667 -2.947641 0.000000 6 8 0 2.433025 -0.663889 0.000000 7 1 0 -0.513038 -1.166428 0.867365 8 1 0 -0.513038 -1.166428 -0.867365 9 6 0 -1.416535 1.310853 -0.000000 10 8 0 -1.416535 2.665171 -0.000000 11 1 0 -2.344667 2.947641 -0.000000 12 8 0 -2.433025 0.663889 -0.000000 13 1 0 0.513038 1.166428 -0.867365 14 1 0 0.513038 1.166428 0.867365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5595146 0.9214273 0.7979939 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 95 symmetry adapted cartesian basis functions of AG symmetry. There are 39 symmetry adapted cartesian basis functions of BG symmetry. There are 39 symmetry adapted cartesian basis functions of AU symmetry. There are 95 symmetry adapted cartesian basis functions of BU symmetry. There are 87 symmetry adapted basis functions of AG symmetry. There are 39 symmetry adapted basis functions of BG symmetry. There are 39 symmetry adapted basis functions of AU symmetry. There are 87 symmetry adapted basis functions of BU symmetry. 252 basis functions, 384 primitive gaussians, 268 cartesian basis functions 31 alpha electrons 31 beta electrons nuclear repulsion energy 365.3918138640 Hartrees. NAtoms= 14 NActive= 14 NUniq= 6 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= 252 RedAO= T EigKep= 1.50D-05 NBF= 87 39 39 87 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 87 39 39 87 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135303/Gau-1956876.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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) 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) = -457.131932295 A.U. after 1 cycles NFock= 1 Conv=0.82D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 31 NBE= 31 NFC= 0 NFV= 0 NROrb= 252 NOA= 31 NOB= 31 NVA= 221 NVB= 221 **** Warning!!: The largest alpha MO coefficient is 0.59094453D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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 21 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 21. 21 vectors produced by pass 0 Test12= 3.26D-14 4.76D-09 XBig12= 4.81D+01 2.65D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.26D-14 4.76D-09 XBig12= 1.71D+01 8.56D-01. 21 vectors produced by pass 2 Test12= 3.26D-14 4.76D-09 XBig12= 1.05D+00 1.75D-01. 21 vectors produced by pass 3 Test12= 3.26D-14 4.76D-09 XBig12= 1.93D-02 2.04D-02. 21 vectors produced by pass 4 Test12= 3.26D-14 4.76D-09 XBig12= 2.81D-04 2.72D-03. 21 vectors produced by pass 5 Test12= 3.26D-14 4.76D-09 XBig12= 2.53D-06 2.30D-04. 15 vectors produced by pass 6 Test12= 3.26D-14 4.76D-09 XBig12= 1.34D-08 1.51D-05. 7 vectors produced by pass 7 Test12= 3.26D-14 4.76D-09 XBig12= 2.99D-11 6.06D-07. 3 vectors produced by pass 8 Test12= 3.26D-14 4.76D-09 XBig12= 7.21D-14 2.76D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 151 with 21 vectors. Isotropic polarizability for W= 0.000000 61.56 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 (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (BG) (AU) (AG) (BU) Virtual (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (AG) (BG) (AU) (AG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BG) (AU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.18555 -19.18555 -19.13037 -19.13037 -10.32137 Alpha occ. eigenvalues -- -10.32136 -10.20366 -10.20341 -1.12736 -1.12675 Alpha occ. eigenvalues -- -1.03868 -1.03835 -0.82489 -0.73419 -0.64244 Alpha occ. eigenvalues -- -0.59284 -0.53631 -0.51300 -0.50679 -0.50107 Alpha occ. eigenvalues -- -0.47824 -0.47388 -0.42694 -0.42338 -0.40825 Alpha occ. eigenvalues -- -0.40160 -0.37546 -0.34427 -0.34274 -0.30466 Alpha occ. eigenvalues -- -0.29621 Alpha virt. eigenvalues -- -0.01804 -0.01074 -0.00999 -0.00314 0.02238 Alpha virt. eigenvalues -- 0.03292 0.03654 0.06544 0.07224 0.07250 Alpha virt. eigenvalues -- 0.07660 0.07970 0.09070 0.10327 0.12383 Alpha virt. eigenvalues -- 0.13596 0.14402 0.14938 0.15502 0.16308 Alpha virt. eigenvalues -- 0.17552 0.18904 0.20506 0.20706 0.20881 Alpha virt. eigenvalues -- 0.21360 0.22352 0.23046 0.24061 0.25756 Alpha virt. eigenvalues -- 0.26241 0.26970 0.27685 0.27773 0.28354 Alpha virt. eigenvalues -- 0.28361 0.28406 0.31053 0.32504 0.33732 Alpha virt. eigenvalues -- 0.34433 0.36836 0.37688 0.38818 0.40282 Alpha virt. eigenvalues -- 0.40453 0.43031 0.44095 0.48977 0.49460 Alpha virt. eigenvalues -- 0.51653 0.52872 0.54038 0.55122 0.56350 Alpha virt. eigenvalues -- 0.58622 0.58929 0.59294 0.64079 0.64443 Alpha virt. eigenvalues -- 0.65445 0.67018 0.68333 0.68817 0.72274 Alpha virt. eigenvalues -- 0.73603 0.74338 0.79008 0.81006 0.81674 Alpha virt. eigenvalues -- 0.86427 0.89801 0.91838 0.93440 0.98380 Alpha virt. eigenvalues -- 0.98733 0.99316 1.01415 1.02838 1.03182 Alpha virt. eigenvalues -- 1.04382 1.07177 1.07865 1.09151 1.10587 Alpha virt. eigenvalues -- 1.12538 1.12975 1.17267 1.17319 1.18929 Alpha virt. eigenvalues -- 1.22535 1.23549 1.23926 1.25667 1.29745 Alpha virt. eigenvalues -- 1.31063 1.31995 1.33338 1.37798 1.39219 Alpha virt. eigenvalues -- 1.44133 1.50299 1.50715 1.54764 1.54774 Alpha virt. eigenvalues -- 1.55881 1.56806 1.57999 1.66644 1.66757 Alpha virt. eigenvalues -- 1.69496 1.70504 1.75379 1.76703 1.80727 Alpha virt. eigenvalues -- 1.86046 1.87760 1.91536 1.92834 1.95878 Alpha virt. eigenvalues -- 2.01623 2.04488 2.05907 2.07314 2.08284 Alpha virt. eigenvalues -- 2.14065 2.15334 2.18797 2.21320 2.26264 Alpha virt. eigenvalues -- 2.30866 2.33187 2.37771 2.38138 2.41327 Alpha virt. eigenvalues -- 2.42618 2.51365 2.52566 2.53985 2.61139 Alpha virt. eigenvalues -- 2.61990 2.62488 2.68328 2.69647 2.83489 Alpha virt. eigenvalues -- 2.83604 2.84657 2.86546 2.92429 2.93177 Alpha virt. eigenvalues -- 2.94667 2.99373 3.12336 3.18970 3.28222 Alpha virt. eigenvalues -- 3.31123 3.33330 3.35174 3.36069 3.39217 Alpha virt. eigenvalues -- 3.40643 3.42649 3.47540 3.47771 3.51584 Alpha virt. eigenvalues -- 3.51788 3.55986 3.58322 3.61866 3.62004 Alpha virt. eigenvalues -- 3.69202 3.71499 3.74876 3.81282 3.92357 Alpha virt. eigenvalues -- 3.92862 4.19562 4.20855 4.30375 4.38120 Alpha virt. eigenvalues -- 4.56034 4.94427 4.96590 5.03502 5.05900 Alpha virt. eigenvalues -- 5.21757 5.24458 5.42328 5.49032 5.76208 Alpha virt. eigenvalues -- 5.76926 6.08830 6.10380 6.73949 6.75385 Alpha virt. eigenvalues -- 6.78998 6.80945 6.85362 6.86131 6.94208 Alpha virt. eigenvalues -- 6.94867 6.98578 6.98794 7.06303 7.09563 Alpha virt. eigenvalues -- 7.12011 7.12378 7.19911 7.21296 7.28154 Alpha virt. eigenvalues -- 7.28186 7.34360 7.35226 23.89810 23.98160 Alpha virt. eigenvalues -- 24.08236 24.08669 49.91107 49.91553 49.98311 Alpha virt. eigenvalues -- 49.99463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839116 -0.384454 0.214676 -0.025149 0.008586 -0.049056 2 C -0.384454 5.839116 -0.171713 0.021367 -0.034407 0.017128 3 C 0.214676 -0.171713 5.018495 0.202324 0.016944 0.353341 4 O -0.025149 0.021367 0.202324 8.033104 0.247996 -0.083967 5 H 0.008586 -0.034407 0.016944 0.247996 0.436803 0.025043 6 O -0.049056 0.017128 0.353341 -0.083967 0.025043 8.169825 7 H -0.060162 0.432931 -0.033288 0.003190 -0.000295 -0.002022 8 H -0.060162 0.432931 -0.033288 0.003190 -0.000295 -0.002022 9 C -0.171713 0.214676 -0.091867 0.005121 0.000072 0.042229 10 O 0.021367 -0.025149 0.005121 0.000034 -0.000001 0.000161 11 H -0.034407 0.008586 0.000072 -0.000001 0.000000 -0.000006 12 O 0.017128 -0.049056 0.042229 0.000161 -0.000006 -0.000380 13 H 0.432931 -0.060162 0.009140 0.000325 -0.000023 0.000502 14 H 0.432931 -0.060162 0.009140 0.000325 -0.000023 0.000502 7 8 9 10 11 12 1 C -0.060162 -0.060162 -0.171713 0.021367 -0.034407 0.017128 2 C 0.432931 0.432931 0.214676 -0.025149 0.008586 -0.049056 3 C -0.033288 -0.033288 -0.091867 0.005121 0.000072 0.042229 4 O 0.003190 0.003190 0.005121 0.000034 -0.000001 0.000161 5 H -0.000295 -0.000295 0.000072 -0.000001 0.000000 -0.000006 6 O -0.002022 -0.002022 0.042229 0.000161 -0.000006 -0.000380 7 H 0.526673 -0.029466 0.009140 0.000325 -0.000023 0.000502 8 H -0.029466 0.526673 0.009140 0.000325 -0.000023 0.000502 9 C 0.009140 0.009140 5.018495 0.202324 0.016944 0.353341 10 O 0.000325 0.000325 0.202324 8.033104 0.247996 -0.083967 11 H -0.000023 -0.000023 0.016944 0.247996 0.436803 0.025043 12 O 0.000502 0.000502 0.353341 -0.083967 0.025043 8.169825 13 H 0.006440 -0.005272 -0.033288 0.003190 -0.000295 -0.002022 14 H -0.005272 0.006440 -0.033288 0.003190 -0.000295 -0.002022 13 14 1 C 0.432931 0.432931 2 C -0.060162 -0.060162 3 C 0.009140 0.009140 4 O 0.000325 0.000325 5 H -0.000023 -0.000023 6 O 0.000502 0.000502 7 H 0.006440 -0.005272 8 H -0.005272 0.006440 9 C -0.033288 -0.033288 10 O 0.003190 0.003190 11 H -0.000295 -0.000295 12 O -0.002022 -0.002022 13 H 0.526673 -0.029466 14 H -0.029466 0.526673 Mulliken charges: 1 1 C -0.181633 2 C -0.181633 3 C 0.458673 4 O -0.408021 5 H 0.299606 6 O -0.471278 7 H 0.151327 8 H 0.151327 9 C 0.458673 10 O -0.408021 11 H 0.299606 12 O -0.471278 13 H 0.151327 14 H 0.151327 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.121020 2 C 0.121020 3 C 0.458673 4 O -0.108415 6 O -0.471278 9 C 0.458673 10 O -0.108415 12 O -0.471278 APT charges: 1 1 C -0.014853 2 C -0.014853 3 C 1.159964 4 O -0.732151 5 H 0.286243 6 O -0.747996 7 H 0.024396 8 H 0.024396 9 C 1.159964 10 O -0.732151 11 H 0.286243 12 O -0.747996 13 H 0.024396 14 H 0.024396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.033939 2 C 0.033939 3 C 1.159964 4 O -0.445907 6 O -0.747996 9 C 1.159964 10 O -0.445907 12 O -0.747996 Electronic spatial extent (au): = 1306.5332 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.8042 YY= -40.8996 ZZ= -44.7511 XY= -9.0555 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.6526 YY= 5.2520 ZZ= 1.4005 XY= -9.0555 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -796.9815 YYYY= -716.6611 ZZZZ= -54.2100 XXXY= 166.9085 XXXZ= 0.0000 YYYX= 132.3519 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -124.1344 XXZZ= -131.2289 YYZZ= -137.6512 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 85.6706 N-N= 3.653918138640D+02 E-N=-1.804388537495D+03 KE= 4.555429231228D+02 Symmetry AG KE= 2.188626876207D+02 Symmetry BG KE= 1.053112156178D+01 Symmetry AU KE= 1.032470074927D+01 Symmetry BU KE= 2.158244131911D+02 Exact polarizability: 70.050 -5.085 71.346 0.000 -0.000 43.274 Approx polarizability: 97.198 10.031 95.855 0.000 -0.000 64.932 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 --- -5.9589 -5.5997 -1.3080 0.0007 0.0009 0.0013 Low frequencies --- 4.4705 67.9449 78.4475 Diagonal vibrational polarizability: 12.8193684 26.7915893 5129.8916549 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 AU AU BG Frequencies -- 4.4705 67.9449 78.4471 Red. masses -- 11.4519 3.5545 1.9840 Frc consts -- 0.0001 0.0097 0.0072 IR Inten -- 3.7955 0.1928 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.17 -0.00 -0.00 0.26 -0.00 -0.00 0.17 2 6 0.00 -0.00 -0.17 0.00 0.00 0.26 -0.00 -0.00 -0.17 3 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.00 -0.00 -0.04 4 8 -0.00 -0.00 -0.32 -0.00 0.00 -0.19 0.00 0.00 0.09 5 1 -0.00 -0.00 -0.13 -0.00 -0.00 -0.33 0.00 0.00 0.12 6 8 0.00 -0.00 0.47 0.00 -0.00 -0.04 -0.00 0.00 -0.06 7 1 -0.10 0.02 -0.23 0.15 -0.01 0.35 -0.19 -0.20 -0.38 8 1 0.10 -0.02 -0.23 -0.15 0.01 0.35 0.19 0.20 -0.38 9 6 -0.00 -0.00 0.03 -0.00 -0.00 0.01 -0.00 -0.00 0.04 10 8 0.00 0.00 -0.32 0.00 -0.00 -0.19 0.00 0.00 -0.09 11 1 0.00 0.00 -0.13 0.00 0.00 -0.33 0.00 0.00 -0.12 12 8 -0.00 0.00 0.47 -0.00 0.00 -0.04 -0.00 0.00 0.06 13 1 -0.10 0.02 -0.23 0.15 -0.01 0.35 0.19 0.20 0.38 14 1 0.10 -0.02 -0.23 -0.15 0.01 0.35 -0.19 -0.20 0.38 4 5 6 BU AG AG Frequencies -- 128.1666 248.3056 359.3169 Red. masses -- 6.6279 9.5329 8.1334 Frc consts -- 0.0641 0.3463 0.6187 IR Inten -- 5.2685 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.22 -0.00 -0.19 0.01 -0.00 0.06 0.07 0.00 2 6 -0.12 -0.22 0.00 0.19 -0.01 -0.00 -0.06 -0.07 0.00 3 6 -0.03 -0.01 0.00 0.25 -0.05 -0.00 -0.04 -0.22 0.00 4 8 0.27 -0.01 -0.00 0.05 -0.06 0.00 0.33 -0.24 -0.00 5 1 0.33 0.20 -0.00 0.01 -0.19 0.00 0.45 0.12 -0.00 6 8 -0.17 0.20 0.00 0.38 -0.25 -0.00 -0.12 -0.10 0.00 7 1 -0.08 -0.26 0.01 0.25 -0.11 -0.00 -0.12 0.01 -0.00 8 1 -0.08 -0.26 -0.01 0.25 -0.11 0.00 -0.12 0.01 0.00 9 6 -0.03 -0.01 -0.00 -0.25 0.05 -0.00 0.04 0.22 0.00 10 8 0.27 -0.01 0.00 -0.05 0.06 0.00 -0.33 0.24 -0.00 11 1 0.33 0.20 0.00 -0.01 0.19 0.00 -0.45 -0.12 -0.00 12 8 -0.17 0.20 -0.00 -0.38 0.25 -0.00 0.12 0.10 0.00 13 1 -0.08 -0.26 0.01 -0.25 0.11 0.00 0.12 -0.01 0.00 14 1 -0.08 -0.26 -0.01 -0.25 0.11 -0.00 0.12 -0.01 -0.00 7 8 9 AU BG BU Frequencies -- 514.8452 517.4408 530.3066 Red. masses -- 1.3774 1.5949 4.0045 Frc consts -- 0.2151 0.2516 0.6635 IR Inten -- 53.3521 0.0000 52.4377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 0.00 0.04 0.03 0.23 0.00 2 6 0.00 -0.00 -0.01 -0.00 0.00 -0.04 0.03 0.23 -0.00 3 6 -0.00 -0.00 -0.12 -0.00 0.00 -0.15 -0.09 -0.08 0.00 4 8 0.00 -0.00 0.01 0.00 0.00 0.01 0.15 -0.10 0.00 5 1 0.00 0.00 0.48 0.00 0.00 0.57 0.25 0.22 -0.00 6 8 -0.00 0.00 0.04 0.00 -0.00 0.04 -0.10 -0.08 -0.00 7 1 0.28 0.09 0.21 0.24 -0.00 0.12 -0.09 0.36 -0.01 8 1 -0.28 -0.09 0.21 -0.24 0.00 0.12 -0.09 0.36 0.01 9 6 0.00 0.00 -0.12 -0.00 0.00 0.15 -0.09 -0.08 -0.00 10 8 -0.00 0.00 0.01 0.00 0.00 -0.01 0.15 -0.10 -0.00 11 1 -0.00 -0.00 0.48 0.00 0.00 -0.57 0.25 0.22 0.00 12 8 0.00 -0.00 0.04 0.00 -0.00 -0.04 -0.10 -0.08 0.00 13 1 0.28 0.09 0.21 -0.24 0.00 -0.12 -0.09 0.36 -0.01 14 1 -0.28 -0.09 0.21 0.24 -0.00 -0.12 -0.09 0.36 0.01 10 11 12 BU AU AG Frequencies -- 597.5426 643.0262 653.6868 Red. masses -- 5.6299 1.2821 4.1654 Frc consts -- 1.1844 0.3123 1.0487 IR Inten -- 64.1875 170.7925 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.03 -0.00 0.00 -0.00 0.04 -0.13 0.04 0.00 2 6 0.24 0.03 0.00 -0.00 0.00 0.04 0.13 -0.04 0.00 3 6 0.07 -0.09 0.00 -0.00 0.00 0.06 0.12 -0.07 0.00 4 8 -0.10 -0.16 -0.00 0.00 0.00 -0.06 -0.07 -0.19 -0.00 5 1 -0.20 -0.46 0.00 0.00 0.00 0.61 -0.18 -0.52 0.00 6 8 -0.14 0.22 -0.00 0.00 -0.00 -0.04 -0.05 0.19 -0.00 7 1 0.17 0.09 -0.01 -0.18 -0.11 -0.12 0.16 -0.11 -0.01 8 1 0.17 0.09 0.01 0.18 0.11 -0.12 0.16 -0.11 0.01 9 6 0.07 -0.09 -0.00 0.00 -0.00 0.06 -0.12 0.07 0.00 10 8 -0.10 -0.16 0.00 -0.00 -0.00 -0.06 0.07 0.19 -0.00 11 1 -0.20 -0.46 -0.00 -0.00 -0.00 0.61 0.18 0.52 0.00 12 8 -0.14 0.22 0.00 -0.00 0.00 -0.04 0.05 -0.19 -0.00 13 1 0.17 0.09 -0.01 -0.18 -0.11 -0.12 -0.16 0.11 0.01 14 1 0.17 0.09 0.01 0.18 0.11 -0.12 -0.16 0.11 -0.01 13 14 15 BG AU BU Frequencies -- 654.6045 810.9106 865.8752 Red. masses -- 1.5547 1.8107 4.2018 Frc consts -- 0.3925 0.7015 1.8561 IR Inten -- 0.0000 31.9449 4.1661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 -0.00 0.00 -0.09 0.24 -0.08 -0.00 2 6 -0.00 -0.00 0.04 0.00 -0.00 -0.09 0.24 -0.08 0.00 3 6 -0.00 0.00 0.11 -0.00 -0.00 0.16 -0.12 -0.02 -0.00 4 8 0.00 0.00 -0.08 0.00 0.00 -0.04 -0.01 0.16 -0.00 5 1 0.00 0.00 0.63 0.00 0.00 0.08 0.07 0.43 0.00 6 8 0.00 -0.00 -0.05 -0.00 -0.00 -0.04 -0.12 -0.09 -0.00 7 1 -0.19 0.01 -0.07 0.10 0.43 0.18 0.27 -0.14 -0.01 8 1 0.19 -0.01 -0.07 -0.10 -0.43 0.18 0.27 -0.14 0.01 9 6 -0.00 0.00 -0.11 0.00 0.00 0.16 -0.12 -0.02 0.00 10 8 0.00 0.00 0.08 -0.00 -0.00 -0.04 -0.01 0.16 0.00 11 1 0.00 0.00 -0.63 -0.00 -0.00 0.08 0.07 0.43 -0.00 12 8 0.00 -0.00 0.05 0.00 0.00 -0.04 -0.12 -0.09 0.00 13 1 0.19 -0.01 0.07 0.10 0.43 0.18 0.27 -0.14 -0.01 14 1 -0.19 0.01 0.07 -0.10 -0.43 0.18 0.27 -0.14 0.01 16 17 18 AG BG AG Frequencies -- 914.6935 1047.1706 1077.6579 Red. masses -- 3.0060 2.5249 3.6316 Frc consts -- 1.4818 1.6313 2.4849 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.01 -0.00 0.00 -0.00 0.20 0.06 0.31 0.00 2 6 -0.24 -0.01 -0.00 0.00 -0.00 -0.20 -0.06 -0.31 0.00 3 6 0.09 0.01 0.00 -0.00 -0.00 0.17 0.02 -0.06 -0.00 4 8 0.00 -0.05 0.00 -0.00 0.00 -0.02 -0.00 0.11 0.00 5 1 -0.08 -0.32 0.00 0.00 0.00 0.01 -0.09 -0.18 -0.00 6 8 0.11 0.06 0.00 -0.00 -0.00 -0.04 -0.01 -0.02 0.00 7 1 -0.34 0.19 0.03 0.42 0.13 0.14 0.03 -0.41 0.01 8 1 -0.34 0.19 -0.03 -0.42 -0.13 0.14 0.03 -0.41 -0.01 9 6 -0.09 -0.01 0.00 -0.00 -0.00 -0.17 -0.02 0.06 -0.00 10 8 -0.00 0.05 0.00 -0.00 0.00 0.02 0.00 -0.11 0.00 11 1 0.08 0.32 0.00 0.00 0.00 -0.01 0.09 0.18 -0.00 12 8 -0.11 -0.06 0.00 -0.00 -0.00 0.04 0.01 0.02 0.00 13 1 0.34 -0.19 -0.03 -0.42 -0.13 -0.14 -0.03 0.41 -0.01 14 1 0.34 -0.19 0.03 0.42 0.13 -0.14 -0.03 0.41 0.01 19 20 21 BU AG AU Frequencies -- 1130.9475 1164.4635 1190.2260 Red. masses -- 2.3112 2.7497 1.2400 Frc consts -- 1.7417 2.1968 1.0350 IR Inten -- 570.4518 0.0000 1.5535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.00 0.05 0.07 -0.00 -0.00 -0.00 -0.05 2 6 -0.01 -0.03 0.00 -0.05 -0.07 -0.00 0.00 0.00 -0.05 3 6 0.07 -0.15 -0.00 -0.07 0.17 0.00 0.00 -0.00 0.09 4 8 0.03 0.14 -0.00 -0.04 -0.15 -0.00 0.00 0.00 -0.01 5 1 -0.15 -0.42 0.00 0.17 0.49 -0.00 -0.00 -0.00 -0.00 6 8 -0.04 -0.01 0.00 0.06 0.02 -0.00 -0.00 -0.00 -0.01 7 1 -0.24 0.26 -0.01 0.12 -0.25 0.02 0.35 -0.35 0.00 8 1 -0.24 0.26 0.01 0.12 -0.25 -0.02 -0.35 0.35 0.00 9 6 0.07 -0.15 0.00 0.07 -0.17 0.00 -0.00 0.00 0.09 10 8 0.03 0.14 0.00 0.04 0.15 -0.00 -0.00 -0.00 -0.01 11 1 -0.15 -0.42 -0.00 -0.17 -0.49 -0.00 0.00 0.00 -0.00 12 8 -0.04 -0.01 -0.00 -0.06 -0.02 -0.00 0.00 0.00 -0.01 13 1 -0.24 0.26 -0.01 -0.12 0.25 -0.02 0.35 -0.35 0.00 14 1 -0.24 0.26 0.01 -0.12 0.25 0.02 -0.35 0.35 0.00 22 23 24 BU BG AG Frequencies -- 1278.1068 1311.6613 1319.3459 Red. masses -- 1.3256 1.1062 1.6471 Frc consts -- 1.2758 1.1213 1.6892 IR Inten -- 34.9497 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.00 -0.00 0.00 0.06 -0.04 0.05 0.00 2 6 0.03 -0.07 0.00 -0.00 0.00 -0.06 0.04 -0.05 0.00 3 6 0.01 -0.02 -0.00 -0.00 0.00 -0.04 0.05 -0.12 -0.00 4 8 -0.05 -0.02 -0.00 0.00 0.00 0.00 -0.06 0.01 -0.00 5 1 0.12 0.48 0.00 -0.00 -0.00 0.00 0.14 0.58 0.00 6 8 0.04 0.03 0.00 -0.00 -0.00 0.01 0.03 0.05 -0.00 7 1 -0.24 0.25 -0.01 -0.20 0.45 0.03 -0.19 0.15 -0.04 8 1 -0.24 0.25 0.01 0.20 -0.45 0.03 -0.19 0.15 0.04 9 6 0.01 -0.02 0.00 -0.00 0.00 0.04 -0.05 0.12 -0.00 10 8 -0.05 -0.02 0.00 0.00 0.00 -0.00 0.06 -0.01 -0.00 11 1 0.12 0.48 -0.00 -0.00 -0.00 -0.00 -0.14 -0.58 0.00 12 8 0.04 0.03 -0.00 -0.00 -0.00 -0.01 -0.03 -0.05 -0.00 13 1 -0.24 0.25 -0.01 0.20 -0.45 -0.03 0.19 -0.15 0.04 14 1 -0.24 0.25 0.01 -0.20 0.45 -0.03 0.19 -0.15 -0.04 25 26 27 BU AG AG Frequencies -- 1383.2094 1430.4076 1463.1314 Red. masses -- 2.5054 1.8901 1.1611 Frc consts -- 2.8242 2.2786 1.4645 IR Inten -- 177.0484 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.00 0.12 -0.10 -0.00 -0.00 0.08 0.00 2 6 0.08 -0.10 -0.00 -0.12 0.10 -0.00 0.00 -0.08 0.00 3 6 -0.09 0.19 -0.00 0.06 -0.10 0.00 -0.01 0.02 -0.00 4 8 0.05 -0.03 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 5 1 -0.10 -0.46 0.00 0.04 0.19 0.00 -0.00 -0.01 -0.00 6 8 -0.01 -0.04 -0.00 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 7 1 -0.18 0.28 0.01 0.39 -0.18 0.18 0.20 0.34 0.30 8 1 -0.18 0.28 -0.01 0.39 -0.18 -0.18 0.20 0.34 -0.30 9 6 -0.09 0.19 0.00 -0.06 0.10 0.00 0.01 -0.02 -0.00 10 8 0.05 -0.03 -0.00 0.02 -0.02 -0.00 -0.00 0.00 0.00 11 1 -0.10 -0.46 -0.00 -0.04 -0.19 0.00 0.00 0.01 -0.00 12 8 -0.01 -0.04 0.00 0.00 -0.02 -0.00 0.01 0.01 -0.00 13 1 -0.18 0.28 0.01 -0.39 0.18 -0.18 -0.20 -0.34 -0.30 14 1 -0.18 0.28 -0.01 -0.39 0.18 0.18 -0.20 -0.34 0.30 28 29 30 BU BU AG Frequencies -- 1465.1977 1800.0599 1805.0742 Red. masses -- 1.0879 9.6907 9.2041 Frc consts -- 1.3761 18.5003 17.6695 IR Inten -- 46.2495 604.5636 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 -0.00 -0.03 -0.00 0.00 0.04 0.01 -0.00 2 6 -0.05 -0.04 0.00 -0.03 -0.00 -0.00 -0.04 -0.01 -0.00 3 6 0.01 -0.01 -0.00 0.45 0.22 0.00 0.44 0.22 0.00 4 8 -0.00 -0.00 -0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 5 1 0.01 0.03 0.00 0.09 0.34 0.00 0.09 0.33 -0.00 6 8 -0.00 -0.00 0.00 -0.27 -0.16 -0.00 -0.26 -0.16 0.00 7 1 0.30 0.24 0.32 -0.09 0.01 -0.05 -0.14 0.02 -0.05 8 1 0.30 0.24 -0.32 -0.09 0.01 0.05 -0.14 0.02 0.05 9 6 0.01 -0.01 0.00 0.45 0.22 -0.00 -0.44 -0.22 0.00 10 8 -0.00 -0.00 0.00 -0.04 -0.02 -0.00 0.04 0.02 0.00 11 1 0.01 0.03 -0.00 0.09 0.34 -0.00 -0.09 -0.33 -0.00 12 8 -0.00 -0.00 -0.00 -0.27 -0.16 0.00 0.26 0.16 0.00 13 1 0.30 0.24 0.32 -0.09 0.01 -0.05 0.14 -0.02 0.05 14 1 0.30 0.24 -0.32 -0.09 0.01 0.05 0.14 -0.02 -0.05 31 32 33 AG BU BG Frequencies -- 3053.7693 3061.9499 3075.9231 Red. masses -- 1.0618 1.0606 1.0997 Frc consts -- 5.8342 5.8585 6.1304 IR Inten -- 0.0000 9.7373 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.00 0.04 0.03 0.00 -0.00 -0.00 0.06 2 6 0.04 0.03 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.06 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 1 -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 1 -0.23 -0.18 0.40 -0.23 -0.18 0.40 -0.25 -0.18 0.39 8 1 -0.23 -0.18 -0.40 -0.23 -0.18 -0.40 0.25 0.18 0.39 9 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 10 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.23 0.18 -0.40 -0.23 -0.18 0.40 0.25 0.18 -0.39 14 1 0.23 0.18 0.40 -0.23 -0.18 -0.40 -0.25 -0.18 -0.39 34 35 36 AU BU AG Frequencies -- 3095.0126 3751.3683 3751.5554 Red. masses -- 1.1005 1.0642 1.0643 Frc consts -- 6.2111 8.8239 8.8252 IR Inten -- 3.4941 144.9722 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.06 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 8 -0.00 0.00 0.00 -0.04 0.01 0.00 -0.04 0.01 -0.00 5 1 0.00 -0.00 0.00 0.67 -0.22 -0.00 0.67 -0.22 0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.25 -0.19 0.39 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.25 0.19 0.39 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 10 8 0.00 -0.00 0.00 -0.04 0.01 -0.00 0.04 -0.01 -0.00 11 1 -0.00 0.00 0.00 0.67 -0.22 0.00 -0.67 0.22 0.00 12 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.25 -0.19 0.39 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 0.25 0.19 0.39 -0.00 -0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 118.02661 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 324.622083 1958.636557 2261.597711 X -0.702774 0.711413 0.000000 Y 0.711413 0.702774 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.26681 0.04422 0.03830 Rotational constants (GHZ): 5.55951 0.92143 0.79799 Zero-point vibrational energy 276611.4 (Joules/Mol) 66.11172 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.43 97.76 112.87 184.40 357.26 (Kelvin) 516.98 740.75 744.48 762.99 859.73 925.17 940.51 941.83 1166.72 1245.80 1316.04 1506.64 1550.51 1627.18 1675.40 1712.47 1838.91 1887.19 1898.24 1990.13 2058.04 2105.12 2108.09 2589.88 2597.10 4393.69 4405.46 4425.57 4453.03 5397.38 5397.65 Zero-point correction= 0.105356 (Hartree/Particle) Thermal correction to Energy= 0.113777 Thermal correction to Enthalpy= 0.114721 Thermal correction to Gibbs Free Energy= 0.069344 Sum of electronic and zero-point Energies= -457.026577 Sum of electronic and thermal Energies= -457.018155 Sum of electronic and thermal Enthalpies= -457.017211 Sum of electronic and thermal Free Energies= -457.062588 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.396 28.411 95.504 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.212 Rotational 0.889 2.981 27.377 Vibrational 69.619 22.450 27.915 Vibration 1 0.593 1.987 9.611 Vibration 2 0.598 1.969 4.212 Vibration 3 0.600 1.964 3.929 Vibration 4 0.611 1.925 2.973 Vibration 5 0.662 1.766 1.743 Vibration 6 0.734 1.556 1.125 Vibration 7 0.870 1.217 0.622 Vibration 8 0.872 1.211 0.616 Vibration 9 0.885 1.183 0.587 Vibration 10 0.955 1.037 0.454 Q Log10(Q) Ln(Q) Total Bot 0.127057D-31 -31.896003 -73.443260 Total V=0 0.366630D+17 16.564229 38.140546 Vib (Bot) 0.117459D-44 -44.930116 -103.455414 Vib (Bot) 1 0.463534D+02 1.666081 3.836294 Vib (Bot) 2 0.303627D+01 0.482341 1.110631 Vib (Bot) 3 0.262588D+01 0.419274 0.965414 Vib (Bot) 4 0.159135D+01 0.201766 0.464584 Vib (Bot) 5 0.786642D+00 -0.104223 -0.239981 Vib (Bot) 6 0.510340D+00 -0.292141 -0.672679 Vib (Bot) 7 0.314998D+00 -0.501692 -1.155189 Vib (Bot) 8 0.312677D+00 -0.504904 -1.162583 Vib (Bot) 9 0.301492D+00 -0.520725 -1.199013 Vib (Bot) 10 0.250521D+00 -0.601157 -1.384214 Vib (V=0) 0.338934D+04 3.530116 8.128391 Vib (V=0) 1 0.468561D+02 1.670766 3.847080 Vib (V=0) 2 0.357717D+01 0.553539 1.274571 Vib (V=0) 3 0.317305D+01 0.501478 1.154695 Vib (V=0) 4 0.216805D+01 0.336070 0.773830 Vib (V=0) 5 0.143210D+01 0.155973 0.359140 Vib (V=0) 6 0.121446D+01 0.084382 0.194296 Vib (V=0) 7 0.109095D+01 0.037805 0.087050 Vib (V=0) 8 0.108972D+01 0.037314 0.085919 Vib (V=0) 9 0.108386D+01 0.034975 0.080532 Vib (V=0) 10 0.105925D+01 0.024998 0.057561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.503992D+08 7.702424 17.735486 Rotational 0.214629D+06 5.331689 12.276668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003767 -0.000000000 -0.000007376 2 6 0.000003767 0.000000000 0.000007376 3 6 -0.000028770 0.000000000 0.000112240 4 8 -0.000022733 -0.000000000 -0.000034041 5 1 0.000049589 0.000000000 0.000045030 6 8 0.000064869 -0.000000000 -0.000060509 7 1 -0.000010555 0.000002063 0.000006936 8 1 -0.000010555 -0.000002063 0.000006936 9 6 0.000028770 -0.000000000 -0.000112240 10 8 0.000022733 0.000000000 0.000034041 11 1 -0.000049589 -0.000000000 -0.000045030 12 8 -0.000064869 0.000000000 0.000060509 13 1 0.000010555 -0.000002063 -0.000006936 14 1 0.000010555 0.000002063 -0.000006936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112240 RMS 0.000036419 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088517 RMS 0.000031304 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 --- 0.00005 0.00099 0.00150 0.01957 0.01959 Eigenvalues --- 0.03364 0.03554 0.04017 0.04041 0.04967 Eigenvalues --- 0.05114 0.07593 0.07942 0.10507 0.13392 Eigenvalues --- 0.15193 0.15368 0.18626 0.19128 0.20291 Eigenvalues --- 0.22090 0.24676 0.24759 0.30410 0.33044 Eigenvalues --- 0.33157 0.33260 0.34001 0.34414 0.34880 Eigenvalues --- 0.38802 0.39892 0.51150 0.51196 0.86243 Eigenvalues --- 0.86557 Angle between quadratic step and forces= 37.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021758 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87518 0.00008 0.00000 0.00023 0.00023 2.87541 R2 2.84838 0.00008 0.00000 0.00025 0.00025 2.84863 R3 2.06490 0.00001 0.00000 0.00003 0.00003 2.06492 R4 2.06490 0.00001 0.00000 0.00003 0.00003 2.06492 R5 2.84838 0.00008 0.00000 0.00025 0.00025 2.84863 R6 2.06490 0.00001 0.00000 0.00003 0.00003 2.06492 R7 2.06490 0.00001 0.00000 0.00003 0.00003 2.06492 R8 2.55929 0.00001 0.00000 -0.00007 -0.00007 2.55922 R9 2.27695 0.00009 0.00000 0.00010 0.00010 2.27706 R10 1.83334 0.00006 0.00000 0.00011 0.00011 1.83345 R11 2.55929 0.00001 0.00000 -0.00007 -0.00007 2.55922 R12 2.27695 0.00009 0.00000 0.00010 0.00010 2.27706 R13 1.83334 0.00006 0.00000 0.00011 0.00011 1.83345 A1 1.96190 0.00004 0.00000 0.00015 0.00015 1.96205 A2 1.94221 -0.00001 0.00000 -0.00003 -0.00003 1.94218 A3 1.94221 -0.00001 0.00000 -0.00003 -0.00003 1.94218 A4 1.88898 -0.00001 0.00000 0.00000 0.00000 1.88898 A5 1.88898 -0.00001 0.00000 0.00000 0.00000 1.88898 A6 1.83401 0.00000 0.00000 -0.00011 -0.00011 1.83390 A7 1.96190 0.00004 0.00000 0.00015 0.00015 1.96205 A8 1.94221 -0.00001 0.00000 -0.00003 -0.00003 1.94218 A9 1.94221 -0.00001 0.00000 -0.00003 -0.00003 1.94218 A10 1.88898 -0.00001 0.00000 0.00000 0.00000 1.88898 A11 1.88898 -0.00001 0.00000 0.00000 0.00000 1.88898 A12 1.83401 0.00000 0.00000 -0.00011 -0.00011 1.83390 A13 1.94448 0.00002 0.00000 0.00005 0.00005 1.94452 A14 2.20111 -0.00002 0.00000 -0.00013 -0.00013 2.20098 A15 2.13760 0.00000 0.00000 0.00008 0.00008 2.13768 A16 1.86623 0.00006 0.00000 0.00031 0.00031 1.86654 A17 1.94448 0.00002 0.00000 0.00005 0.00005 1.94452 A18 2.20111 -0.00002 0.00000 -0.00013 -0.00013 2.20098 A19 2.13760 0.00000 0.00000 0.00008 0.00008 2.13768 A20 1.86623 0.00006 0.00000 0.00031 0.00031 1.86654 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.01954 0.00001 0.00000 0.00009 0.00009 -1.01946 D3 1.01954 -0.00001 0.00000 -0.00009 -0.00009 1.01946 D4 1.01954 -0.00001 0.00000 -0.00009 -0.00009 1.01946 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.10251 -0.00001 0.00000 -0.00018 -0.00018 -1.10268 D7 -1.01954 0.00001 0.00000 0.00009 0.00009 -1.01946 D8 1.10251 0.00001 0.00000 0.00018 0.00018 1.10268 D9 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -0.98947 0.00001 0.00000 0.00006 0.00006 -0.98940 D13 2.15213 0.00001 0.00000 0.00006 0.00006 2.15219 D14 0.98947 -0.00001 0.00000 -0.00006 -0.00006 0.98940 D15 -2.15213 -0.00001 0.00000 -0.00006 -0.00006 -2.15219 D16 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.98947 -0.00001 0.00000 -0.00006 -0.00006 0.98940 D19 -2.15213 -0.00001 0.00000 -0.00006 -0.00006 -2.15219 D20 -0.98947 0.00001 0.00000 0.00006 0.00006 -0.98940 D21 2.15213 0.00001 0.00000 0.00006 0.00006 2.15219 D22 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-7.816109D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5215 -DE/DX = 0.0001 ! ! R2 R(1,9) 1.5073 -DE/DX = 0.0001 ! ! R3 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5073 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.0927 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3543 -DE/DX = 0.0 ! ! R9 R(3,6) 1.2049 -DE/DX = 0.0001 ! ! R10 R(4,5) 0.9702 -DE/DX = 0.0001 ! ! R11 R(9,10) 1.3543 -DE/DX = 0.0 ! ! R12 R(9,12) 1.2049 -DE/DX = 0.0001 ! ! R13 R(10,11) 0.9702 -DE/DX = 0.0001 ! ! A1 A(2,1,9) 112.4085 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.2803 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.2803 -DE/DX = 0.0 ! ! A4 A(9,1,13) 108.2304 -DE/DX = 0.0 ! ! A5 A(9,1,14) 108.2304 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.0813 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.4085 -DE/DX = 0.0 ! ! A8 A(1,2,7) 111.2803 -DE/DX = 0.0 ! ! A9 A(1,2,8) 111.2803 -DE/DX = 0.0 ! ! A10 A(3,2,7) 108.2304 -DE/DX = 0.0 ! ! A11 A(3,2,8) 108.2304 -DE/DX = 0.0 ! ! A12 A(7,2,8) 105.0813 -DE/DX = 0.0 ! ! A13 A(2,3,4) 111.4102 -DE/DX = 0.0 ! ! A14 A(2,3,6) 126.1143 -DE/DX = 0.0 ! ! A15 A(4,3,6) 122.4755 -DE/DX = 0.0 ! ! A16 A(3,4,5) 106.9272 -DE/DX = 0.0001 ! ! A17 A(1,9,10) 111.4102 -DE/DX = 0.0 ! ! A18 A(1,9,12) 126.1143 -DE/DX = 0.0 ! ! A19 A(10,9,12) 122.4755 -DE/DX = 0.0 ! ! A20 A(9,10,11) 106.9272 -DE/DX = 0.0001 ! ! D1 D(9,1,2,3) -180.0 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -58.4155 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 58.4155 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) 58.4155 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 180.0 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -63.1689 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -58.4155 -DE/DX = 0.0 ! ! D8 D(14,1,2,7) 63.1689 -DE/DX = 0.0 ! ! D9 D(14,1,2,8) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D11 D(2,1,9,12) 0.0 -DE/DX = 0.0 ! ! D12 D(13,1,9,10) -56.6923 -DE/DX = 0.0 ! ! D13 D(13,1,9,12) 123.3077 -DE/DX = 0.0 ! ! D14 D(14,1,9,10) 56.6923 -DE/DX = 0.0 ! ! D15 D(14,1,9,12) -123.3077 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,6) 0.0 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 56.6923 -DE/DX = 0.0 ! ! D19 D(7,2,3,6) -123.3077 -DE/DX = 0.0 ! ! D20 D(8,2,3,4) -56.6923 -DE/DX = 0.0 ! ! D21 D(8,2,3,6) 123.3077 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D23 D(6,3,4,5) 0.0 -DE/DX = 0.0 ! ! D24 D(1,9,10,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,9,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 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 0.615564D+02 0.912171D+01 0.101493D+02 aniso 0.288257D+02 0.427152D+01 0.475271D+01 xx 0.705589D+02 0.104557D+02 0.116336D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.432736D+02 0.641249D+01 0.713485D+01 zx 0.512439D+01 0.759356D+00 0.844897D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.708366D+02 0.104969D+02 0.116794D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O4\BESSELMAN\24-May -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H6O4 succinic acid\\0,1\C,-0.0511301584,-0.0000000067, 0.0109808344\C,0.0511301584,0.0000000061,1.5290191656\C,1.4800794821,- 0.0000000004,2.0086565087\O,1.5475485841,0.0000000113,3.3612936474\H,2 .4886005424,0.0000000062,3.5971752238\O,2.4630769119,-0.0000000142,1.3 11856436\H,-0.4542925513,0.867365439,1.9605379764\H,-0.4542925645,-0.8 673654112,1.960537992\C,-1.4800794821,-0.0000000002,-0.4686565087\O,-1 .5475485841,-0.0000000119,-1.8212936474\H,-2.4886005424,-0.0000000068, -2.0571752238\O,-2.4630769119,0.0000000136,0.228143564\H,0.4542925513, -0.8673654396,-0.4205379764\H,0.4542925645,0.8673654106,-0.420537992\\ Version=ES64L-G16RevC.01\State=1-AG\HF=-457.1319323\RMSD=8.211e-10\RMS F=3.642e-05\ZeroPoint=0.1053557\Thermal=0.113777\ETot=-457.0181553\HTo t=-457.0172111\GTot=-457.0625883\Dipole=0.,0.,0.\DipoleDeriv=-0.243946 7,0.,-0.0907931,0.,0.1127322,0.,0.0685561,0.,0.0866546,-0.2439467,0.,- 0.0907931,0.,0.1127322,0.,0.0685561,0.,0.0866546,1.3793436,0.,-0.02673 87,0.,0.2554273,0.,-0.0367179,0.,1.8451204,-0.4213382,0.,-0.2695166,0. ,-0.3663062,0.,-0.1089008,0.,-1.4088073,0.2020168,0.,0.0350728,0.,0.33 21111,0.,0.063601,0.,0.3246025,-1.0302075,0.,0.3215697,0.,-0.3436368,0 .,0.0900643,0.,-0.8701429,0.057066,0.0295718,0.015203,0.0466286,0.0048 362,-0.0460141,-0.0383013,-0.0354052,0.0112864,0.057066,-0.0295718,0.0 15203,-0.0466286,0.0048362,0.0460141,-0.0383013,0.0354052,0.0112864,1. 3793437,0.,-0.0267387,0.,0.2554273,0.,-0.036718,0.,1.8451204,-0.421338 2,0.,-0.2695166,0.,-0.3663062,0.,-0.1089007,0.,-1.4088073,0.2020168,0. ,0.0350728,0.,0.3321111,0.,0.063601,0.,0.3246025,-1.0302075,0.,0.32156 97,0.,-0.3436368,0.,0.0900643,0.,-0.8701429,0.057066,0.0295718,0.01520 3,0.0466286,0.0048362,-0.0460141,-0.0383013,-0.0354052,0.0112864,0.057 066,-0.0295718,0.015203,-0.0466286,0.0048362,0.0460141,-0.0383013,0.03 54052,0.0112864\Polar=70.5588644,-0.0000001,43.2736091,5.1243866,0.000 0002,70.8365923\Quadrupole=-4.2540923,1.0412737,3.2128186,0.0000001,7. 1394709,0.\PG=C02H [SGH(C4H2O4),X(H4)]\NImag=0\\0.49788100,0.,0.553188 28,-0.02826565,0.,0.52303032,-0.08295268,0.,0.00068576,0.49788100,0.,- 0.08110282,0.,0.,0.55318828,0.00068576,0.,-0.19248897,-0.02826565,0.,0 .52303032,-0.00044900,0.,-0.01302015,-0.16392714,0.,-0.03825197,0.8716 2639,0.,-0.00243628,0.,0.,-0.09316993,0.,0.,0.23246102,-0.03270897,0., -0.01417782,-0.04223886,0.,-0.09680355,-0.16827085,0.,0.66776420,-0.00 751007,0.,0.00090553,-0.00755361,0.,-0.04173813,-0.13041617,0.,-0.0372 1395,0.59503784,0.,0.00140752,0.,0.,0.01106895,0.,0.,-0.06478360,0.,0. ,0.03757548,-0.00487723,0.,0.00131760,-0.01214501,0.,-0.02339823,-0.01 090515,0.,-0.24245101,0.09014997,0.,0.42194795,-0.00021215,0.,0.000479 78,0.00296761,0.,-0.00141405,-0.00563789,0.,-0.01264993,-0.46703065,0. ,-0.11422248,0.47261539,0.,0.00083536,0.,0.,0.00342364,0.,0.,0.0041259 1,0.,0.,-0.01551742,0.,0.,0.01267478,-0.00177426,0.,0.00020990,0.00219 812,0.,-0.00689675,-0.06043522,0.,-0.01928598,-0.06660907,0.,-0.066825 12,0.12017702,0.,0.08561214,0.00072233,0.,0.00549742,-0.04207740,0.,0. 02787262,-0.54063938,0.,0.26454973,0.01513999,0.,0.05199376,-0.0030111 6,0.,0.00605049,0.58129902,0.,-0.00087778,0.,0.,0.02637928,0.,0.,-0.07 880422,0.,0.,0.02948834,0.,0.,-0.00606047,0.,0.,0.03085332,-0.00255708 ,0.,-0.00162039,0.00752004,0.,0.00947042,0.28023841,0.,-0.29634957,0.0 6091163,0.,-0.08644949,0.00692085,0.,0.00735981,-0.34871624,0.,0.36245 785,0.00147115,-0.00344417,-0.00065051,-0.09991560,0.10049847,0.044274 92,-0.01632025,0.03008054,0.01483528,0.00119387,-0.00216829,-0.0005541 4,0.00013713,-0.00081590,0.00022723,-0.00485968,-0.00411401,-0.0022489 6,0.11018171,-0.00205586,0.00188158,0.00001388,0.09821013,-0.21123969, -0.08076409,-0.00016279,0.00071469,-0.00021304,-0.00034975,0.00048477, 0.00038098,0.00010619,0.00022971,0.00022764,-0.00157728,-0.00079773,0. 00080663,-0.10728683,0.22893621,0.01474848,-0.02704750,-0.01415719,0.0 4233309,-0.07966314,-0.08516408,0.00020508,0.01102867,0.00431551,-0.00 142327,-0.00096578,-0.00182388,0.00049483,0.00004337,0.00025320,-0.001 94518,-0.00167606,0.00063756,-0.04906162,0.08801192,0.09531446,0.00147 115,0.00344417,-0.00065051,-0.09991560,-0.10049848,0.04427493,-0.01632 025,-0.03008054,0.01483528,0.00119387,0.00216829,-0.00055414,0.0001371 3,0.00081590,0.00022723,-0.00485968,0.00411401,-0.00224896,0.00758542, 0.01251838,-0.00561608,0.11018172,0.00205586,0.00188158,-0.00001388,-0 .09821013,-0.21123969,0.08076409,0.00016279,0.00071469,0.00021304,0.00 034975,0.00048477,-0.00038098,-0.00010619,0.00022971,-0.00022764,0.001 57728,-0.00079773,-0.00080663,-0.01251838,-0.02266331,0.00932055,0.107 28683,0.22893621,0.01474848,0.02704750,-0.01415719,0.04233309,0.079663 14,-0.08516408,0.00020508,-0.01102867,0.00431551,-0.00142327,0.0009657 8,-0.00182388,0.00049483,-0.00004337,0.00025320,-0.00194518,0.00167606 ,0.00063756,-0.00561608,-0.00932055,0.00435880,-0.04906162,-0.08801193 ,0.09531446,-0.16392714,0.,-0.03825197,-0.00044900,0.,-0.01302015,-0.0 0327575,0.,-0.00135522,0.00256180,0.,0.00427373,0.00002815,0.,-0.00000 303,0.00043585,0.,0.00237844,0.00116681,0.00187846,0.00247043,0.001166 81,-0.00187846,0.00247043,0.87162639,0.,-0.09316993,0.,0.,-0.00243628, 0.,0.,-0.00003836,0.,0.,0.00007761,0.,0.,0.00011308,0.,0.,0.00045640,0 .,-0.00073982,0.00028450,-0.00080572,0.00073982,0.00028450,0.00080572, 0.,0.23246102,-0.04223886,0.,-0.09680355,-0.03270897,0.,-0.01417782,-0 .00135522,0.,-0.00763642,-0.00081136,0.,0.00055362,-0.00027493,0.,-0.0 0072000,0.00345758,0.,0.00120906,-0.00107691,-0.00125654,-0.00036678,- 0.00107691,0.00125654,-0.00036677,-0.16827085,0.,0.66776420,-0.0075536 1,0.,-0.04173813,-0.00751007,0.,0.00090553,0.00256180,0.,-0.00081136,- 0.00155481,0.,-0.00167330,-0.00000702,0.,-0.00011625,-0.00073406,0.,-0 .00040800,-0.00016048,-0.00046377,-0.00027527,-0.00016048,0.00046377,- 0.00027527,-0.13041617,0.,-0.03721395,0.59503784,0.,0.01106895,0.,0.,0 .00140752,0.,0.,0.00007761,0.,0.,-0.00000784,0.,0.,-0.00003763,0.,0.,0 .00001463,0.,0.00004652,-0.00012779,0.00016940,-0.00004652,-0.00012779 ,-0.00016940,0.,-0.06478360,0.,0.,0.03757548,-0.01214501,0.,-0.0233982 3,-0.00487723,0.,0.00131760,0.00427373,0.,0.00055362,-0.00167330,0.,-0 .00161120,0.00011970,0.,0.00004528,-0.00253700,0.,-0.00013264,0.000465 64,0.00044730,0.00032550,0.00046564,-0.00044730,0.00032550,-0.01090515 ,0.,-0.24245101,0.09014997,0.,0.42194795,0.00296761,0.,-0.00141405,-0. 00021215,0.,0.00047978,0.00002815,0.,-0.00027493,-0.00000702,0.,0.0001 1970,-0.00000244,0.,-0.00002602,0.00006364,0.,0.00007039,-0.00002386,- 0.00002408,-0.00008499,-0.00002386,0.00002408,-0.00008499,-0.00563789, 0.,-0.01264993,-0.46703065,0.,-0.11422248,0.47261539,0.,0.00342364,0., 0.,0.00083536,0.,0.,0.00011308,0.,0.,-0.00003763,0.,0.,-0.00000560,0., 0.,-0.00001055,0.,0.00000492,-0.00000026,0.00007302,-0.00000492,-0.000 00026,-0.00007302,0.,0.00412591,0.,0.,-0.01551742,0.,0.,0.01267478,0.0 0219812,0.,-0.00689675,-0.00177426,0.,0.00020990,-0.00000303,0.,-0.000 72000,-0.00011625,0.,0.00004528,-0.00002602,0.,-0.00007428,0.00021166, 0.,0.00010567,-0.00006395,-0.00011259,-0.00001854,-0.00006395,0.000112 59,-0.00001854,-0.06043522,0.,-0.01928598,-0.06660907,0.,-0.06682512,0 .12017702,0.,0.08561214,-0.04207740,0.,0.02787262,0.00072233,0.,0.0054 9742,0.00043585,0.,0.00345758,-0.00073406,0.,-0.00253700,0.00006364,0. ,0.00021166,-0.00047664,0.,-0.00248349,-0.00050142,-0.00044513,-0.0010 0308,-0.00050142,0.00044513,-0.00100308,-0.54063938,0.,0.26454973,0.01 513999,0.,0.05199376,-0.00301116,0.,0.00605049,0.58129902,0.,0.0263792 8,0.,0.,-0.00087778,0.,0.,0.00045640,0.,0.,0.00001463,0.,0.,-0.0000105 5,0.,0.,-0.00032121,0.,0.00027614,0.00023886,0.00053374,-0.00027614,0. 00023886,-0.00053374,0.,-0.07880422,0.,0.,0.02948834,0.,0.,-0.00606047 ,0.,0.,0.03085332,0.00752004,0.,0.00947042,-0.00255708,0.,-0.00162039, 0.00237844,0.,0.00120906,-0.00040800,0.,-0.00013264,0.00007039,0.,0.00 010567,-0.00248349,0.,0.00057206,0.00031150,0.00136477,0.00105105,0.00 031150,-0.00136477,0.00105105,0.28023841,0.,-0.29634957,0.06091163,0., -0.08644949,0.00692085,0.,0.00735981,-0.34871624,0.,0.36245785,-0.0999 1560,0.10049847,0.04427492,0.00147115,-0.00344417,-0.00065051,0.001166 81,-0.00073982,-0.00107691,-0.00016048,0.00004652,0.00046564,-0.000023 86,0.00000492,-0.00006395,-0.00050142,0.00027614,0.00031150,-0.0000793 8,-0.00008342,-0.00126918,0.00012459,0.00026424,0.00042677,-0.01632025 ,0.03008054,0.01483528,0.00119387,-0.00216829,-0.00055414,0.00013713,- 0.00081590,0.00022723,-0.00485968,-0.00411401,-0.00224896,0.11018171,0 .09821013,-0.21123969,-0.08076409,-0.00205586,0.00188158,0.00001388,0. 00187846,0.00028450,-0.00125654,-0.00046377,-0.00012779,0.00044730,-0. 00002408,-0.00000026,-0.00011259,-0.00044513,0.00023886,0.00136477,-0. 00008342,0.00130465,0.00069561,-0.00026424,0.00075381,-0.00028191,-0.0 0016279,0.00071469,-0.00021304,-0.00034975,0.00048477,0.00038098,0.000 10619,0.00022971,0.00022764,-0.00157728,-0.00079773,0.00080663,-0.1072 8683,0.22893621,0.04233309,-0.07966314,-0.08516408,0.01474848,-0.02704 750,-0.01415719,0.00247043,-0.00080572,-0.00036677,-0.00027527,0.00016 940,0.00032550,-0.00008499,0.00007302,-0.00001854,-0.00100308,0.000533 74,0.00105105,-0.00126918,0.00069561,-0.00601186,0.00042677,0.00028191 ,0.00128625,0.00020508,0.01102867,0.00431551,-0.00142327,-0.00096578,- 0.00182388,0.00049483,0.00004337,0.00025320,-0.00194518,-0.00167606,0. 00063756,-0.04906162,0.08801192,0.09531446,-0.09991560,-0.10049848,0.0 4427493,0.00147115,0.00344417,-0.00065051,0.00116681,0.00073982,-0.001 07691,-0.00016048,-0.00004652,0.00046564,-0.00002386,-0.00000492,-0.00 006395,-0.00050142,-0.00027614,0.00031150,0.00012459,-0.00026424,0.000 42677,-0.00007938,0.00008342,-0.00126918,-0.01632025,-0.03008054,0.014 83528,0.00119387,0.00216829,-0.00055414,0.00013713,0.00081590,0.000227 23,-0.00485968,0.00411401,-0.00224896,0.00758542,0.01251838,-0.0056160 8,0.11018172,-0.09821013,-0.21123969,0.08076409,0.00205586,0.00188158, -0.00001388,-0.00187846,0.00028450,0.00125654,0.00046377,-0.00012779,- 0.00044730,0.00002408,-0.00000026,0.00011259,0.00044513,0.00023886,-0. 00136477,0.00026424,0.00075381,0.00028191,0.00008342,0.00130465,-0.000 69561,0.00016279,0.00071469,0.00021304,0.00034975,0.00048477,-0.000380 98,-0.00010619,0.00022971,-0.00022764,0.00157728,-0.00079773,-0.000806 63,-0.01251838,-0.02266331,0.00932055,0.10728683,0.22893621,0.04233309 ,0.07966314,-0.08516408,0.01474848,0.02704750,-0.01415719,0.00247043,0 .00080572,-0.00036678,-0.00027527,-0.00016940,0.00032550,-0.00008499,- 0.00007302,-0.00001854,-0.00100308,-0.00053374,0.00105105,0.00042677,- 0.00028191,0.00128625,-0.00126918,-0.00069561,-0.00601186,0.00020508,- 0.01102867,0.00431551,-0.00142327,0.00096578,-0.00182388,0.00049483,-0 .00004337,0.00025320,-0.00194518,0.00167606,0.00063756,-0.00561608,-0. 00932055,0.00435880,-0.04906162,-0.08801193,0.09531446\\0.00000377,0., 0.00000738,-0.00000377,0.,-0.00000738,0.00002877,0.,-0.00011224,0.0000 2273,0.,0.00003404,-0.00004959,0.,-0.00004503,-0.00006487,0.,0.0000605 1,0.00001056,-0.00000206,-0.00000694,0.00001056,0.00000206,-0.00000694 ,-0.00002877,0.,0.00011224,-0.00002273,0.,-0.00003404,0.00004959,0.,0. 00004503,0.00006487,0.,-0.00006051,-0.00001056,0.00000206,0.00000694,- 0.00001056,-0.00000206,0.00000694\\\@ The archive entry for this job was punched. CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 8 minutes 44.3 seconds. Elapsed time: 0 days 0 hours 8 minutes 46.1 seconds. File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Fri May 24 18:17:29 2024.