Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/104804/Gau-6066.inp" -scrdir="/home/scan-user-1/run/104804/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 6067. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 28-Jan-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8731514.cx1b/rwf --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------- maleic anhydride optimisation ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.66544 -1.28283 C 0. -0.66544 -1.28283 C 0. -1.1191 0.18125 C 0. 1.1191 0.18125 H 0. 1.30015 -2.14424 H 0. -1.30015 -2.14424 O 0. -2.31257 0.55204 O 0. 2.31257 0.55204 O 0. 0. 1.08435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 estimate D2E/DX2 ! ! R2 R(1,4) 1.5328 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5328 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,7) 1.2497 estimate D2E/DX2 ! ! R7 R(3,9) 1.438 estimate D2E/DX2 ! ! R8 R(4,8) 1.2497 estimate D2E/DX2 ! ! R9 R(4,9) 1.438 estimate D2E/DX2 ! ! A1 A(2,1,4) 107.2158 estimate D2E/DX2 ! ! A2 A(2,1,5) 126.3837 estimate D2E/DX2 ! ! A3 A(4,1,5) 126.4005 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.2158 estimate D2E/DX2 ! ! A5 A(1,2,6) 126.3837 estimate D2E/DX2 ! ! A6 A(3,2,6) 126.4005 estimate D2E/DX2 ! ! A7 A(2,3,7) 124.4747 estimate D2E/DX2 ! ! A8 A(2,3,9) 111.6873 estimate D2E/DX2 ! ! A9 A(7,3,9) 123.838 estimate D2E/DX2 ! ! A10 A(1,4,8) 124.4747 estimate D2E/DX2 ! ! A11 A(1,4,9) 111.6873 estimate D2E/DX2 ! ! A12 A(8,4,9) 123.838 estimate D2E/DX2 ! ! A13 A(3,9,4) 102.1938 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(5,1,2,6) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,4,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D7 D(5,1,4,8) 0.0 estimate D2E/DX2 ! ! D8 D(5,1,4,9) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,3,7) 0.0 estimate D2E/DX2 ! ! D12 D(6,2,3,9) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,9,4) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,9,4) 180.0 estimate D2E/DX2 ! ! D15 D(1,4,9,3) 0.0 estimate D2E/DX2 ! ! D16 D(8,4,9,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 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 0.665445 -1.282831 2 6 0 0.000000 -0.665445 -1.282831 3 6 0 0.000000 -1.119097 0.181253 4 6 0 0.000000 1.119097 0.181253 5 1 0 0.000000 1.300154 -2.144244 6 1 0 0.000000 -1.300154 -2.144244 7 8 0 0.000000 -2.312569 0.552039 8 8 0 0.000000 2.312569 0.552039 9 8 0 0.000000 0.000000 1.084350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330890 0.000000 3 C 2.308274 1.532756 0.000000 4 C 1.532756 2.308274 2.238193 0.000000 5 H 1.069995 2.146069 3.355698 2.332535 0.000000 6 H 2.146069 1.069995 2.332535 3.355698 2.600309 7 O 3.497901 2.465718 1.249743 3.451639 4.507961 8 O 2.465718 3.497901 3.451639 1.249743 2.880091 9 O 2.458935 2.458935 1.438041 1.438041 3.480549 6 7 8 9 6 H 0.000000 7 O 2.880091 0.000000 8 O 4.507961 4.625137 0.000000 9 O 3.480549 2.373042 2.373042 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.665445 -1.282831 2 6 0 0.000000 -0.665445 -1.282831 3 6 0 0.000000 -1.119097 0.181253 4 6 0 0.000000 1.119097 0.181253 5 1 0 0.000000 1.300154 -2.144244 6 1 0 0.000000 -1.300154 -2.144244 7 8 0 0.000000 -2.312569 0.552039 8 8 0 0.000000 2.312569 0.552039 9 8 0 0.000000 0.000000 1.084350 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4855542 2.3487135 1.7242752 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 175.2345482268 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B1) (A1) (B2) Virtual (A2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 9 Cut=1.00D-07 Err=1.55D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.100681655565 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9957 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.53378 -1.43541 -1.38094 -1.29035 -0.96850 Alpha occ. eigenvalues -- -0.85583 -0.83940 -0.69285 -0.65200 -0.64448 Alpha occ. eigenvalues -- -0.61108 -0.58027 -0.56647 -0.55085 -0.48363 Alpha occ. eigenvalues -- -0.44862 -0.44566 -0.44165 Alpha virt. eigenvalues -- -0.05664 0.02095 0.02657 0.02864 0.05047 Alpha virt. eigenvalues -- 0.08067 0.12515 0.12651 0.13969 0.16164 Alpha virt. eigenvalues -- 0.19723 0.20073 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.155739 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.155739 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.700040 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.700040 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809624 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809624 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.237804 0.000000 0.000000 8 O 0.000000 6.237804 0.000000 9 O 0.000000 0.000000 6.193585 Mulliken charges: 1 1 C -0.155739 2 C -0.155739 3 C 0.299960 4 C 0.299960 5 H 0.190376 6 H 0.190376 7 O -0.237804 8 O -0.237804 9 O -0.193585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034637 2 C 0.034637 3 C 0.299960 4 C 0.299960 7 O -0.237804 8 O -0.237804 9 O -0.193585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.9654 Tot= 3.9654 N-N= 1.752345482268D+02 E-N=-2.982438614811D+02 KE=-2.358306565794D+01 Symmetry A1 KE=-1.206072073163D+01 Symmetry A2 KE=-9.188228474687D-01 Symmetry B1 KE=-2.544977274322D+00 Symmetry B2 KE=-8.058544804511D+00 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 0.000000000 0.002351027 0.037381947 2 6 0.000000000 -0.002351027 0.037381947 3 6 0.000000000 -0.058645075 -0.001326227 4 6 0.000000000 0.058645075 -0.001326227 5 1 0.000000000 0.017513707 -0.005211874 6 1 0.000000000 -0.017513707 -0.005211874 7 8 0.000000000 0.072650699 -0.001313255 8 8 0.000000000 -0.072650699 -0.001313255 9 8 0.000000000 0.000000000 -0.059061181 ------------------------------------------------------------------- Cartesian Forces: Max 0.072650699 RMS 0.030063876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069769155 RMS 0.022526816 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00578 0.00607 0.00783 0.01351 0.01525 Eigenvalues --- 0.02076 0.16000 0.16000 0.22717 0.24731 Eigenvalues --- 0.25000 0.25000 0.28292 0.29083 0.37231 Eigenvalues --- 0.37231 0.38301 0.38800 0.56998 0.83332 Eigenvalues --- 0.83332 RFO step: Lambda=-3.91168095D-02 EMin= 5.78252191D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.948 Iteration 1 RMS(Cart)= 0.06462743 RMS(Int)= 0.00295227 Iteration 2 RMS(Cart)= 0.00340913 RMS(Int)= 0.00031977 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00031974 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031974 ClnCor: largest displacement from symmetrization is 1.78D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51502 0.02785 0.00000 0.04530 0.04476 2.55978 R2 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R3 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R4 2.89649 -0.02836 0.00000 -0.07933 -0.07949 2.81700 R5 2.02200 0.01458 0.00000 0.03362 0.03362 2.05562 R6 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 R7 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 R8 2.36167 -0.06977 0.00000 -0.07584 -0.07584 2.28583 R9 2.71750 -0.03566 0.00000 -0.08122 -0.08079 2.63671 A1 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A2 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A3 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A4 1.87127 -0.00270 0.00000 0.00270 0.00193 1.87320 A5 2.20581 0.01248 0.00000 0.05166 0.05204 2.25785 A6 2.20611 -0.00978 0.00000 -0.05436 -0.05397 2.15213 A7 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A8 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A9 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A10 2.17249 0.03018 0.00000 0.10045 0.10035 2.27284 A11 1.94931 -0.01242 0.00000 -0.04362 -0.04342 1.90589 A12 2.16138 -0.01776 0.00000 -0.05683 -0.05692 2.10446 A13 1.78362 0.03025 0.00000 0.08184 0.08298 1.86660 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.069769 0.000450 NO RMS Force 0.022527 0.000300 NO Maximum Displacement 0.206998 0.001800 NO RMS Displacement 0.065066 0.001200 NO Predicted change in Energy=-2.128217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677289 -1.278693 2 6 0 0.000000 -0.677289 -1.278693 3 6 0 0.000000 -1.121239 0.144357 4 6 0 0.000000 1.121239 0.144357 5 1 0 0.000000 1.367234 -2.119677 6 1 0 0.000000 -1.367234 -2.119677 7 8 0 0.000000 -2.235531 0.614999 8 8 0 0.000000 2.235531 0.614999 9 8 0 0.000000 0.000000 0.974811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354578 0.000000 3 C 2.293420 1.490691 0.000000 4 C 1.490691 2.293420 2.242478 0.000000 5 H 1.087786 2.210730 3.364275 2.277358 0.000000 6 H 2.210730 1.087786 2.277358 3.364275 2.734468 7 O 3.474276 2.452384 1.209608 3.389604 4.523093 8 O 2.452384 3.474276 3.389604 1.209608 2.869214 9 O 2.353083 2.353083 1.395289 1.395289 3.383073 6 7 8 9 6 H 0.000000 7 O 2.869214 0.000000 8 O 4.523093 4.471062 0.000000 9 O 3.383073 2.264302 2.264302 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677289 -1.274435 2 6 0 0.000000 -0.677289 -1.274435 3 6 0 0.000000 -1.121239 0.148615 4 6 0 0.000000 1.121239 0.148615 5 1 0 0.000000 1.367234 -2.115418 6 1 0 0.000000 -1.367234 -2.115418 7 8 0 0.000000 -2.235531 0.619257 8 8 0 0.000000 2.235531 0.619257 9 8 0 0.000000 0.000000 0.979070 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6539729 2.4674080 1.7999540 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.4579285044 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 6 Cut=1.00D-07 Err=2.00D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.119207879849 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9950 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 0.000000000 -0.015516127 -0.008053577 2 6 0.000000000 0.015516127 -0.008053577 3 6 0.000000000 -0.007665839 -0.017464421 4 6 0.000000000 0.007665839 -0.017464421 5 1 0.000000000 0.002654506 0.000198926 6 1 0.000000000 -0.002654506 0.000198926 7 8 0.000000000 -0.012955438 0.016830920 8 8 0.000000000 0.012955438 0.016830920 9 8 0.000000000 0.000000000 0.016976305 ------------------------------------------------------------------- Cartesian Forces: Max 0.017464421 RMS 0.009705623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018483254 RMS 0.007075507 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.85D-02 DEPred=-2.13D-02 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 8.71D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00533 0.00569 0.00823 0.01399 0.01606 Eigenvalues --- 0.02171 0.15654 0.16000 0.20679 0.22736 Eigenvalues --- 0.24867 0.25000 0.28302 0.30608 0.37092 Eigenvalues --- 0.37231 0.38907 0.44516 0.57001 0.83332 Eigenvalues --- 1.01912 RFO step: Lambda=-4.68915145D-03 EMin= 5.32576780D-03 Quartic linear search produced a step of -0.03565. Iteration 1 RMS(Cart)= 0.02833648 RMS(Int)= 0.00082687 Iteration 2 RMS(Cart)= 0.00082838 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000433 ClnCor: largest displacement from symmetrization is 1.91D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55978 -0.00111 -0.00160 0.00413 0.00252 2.56230 R2 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R3 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R4 2.81700 0.01100 0.00283 0.02233 0.02516 2.84216 R5 2.05562 0.00153 -0.00120 0.00922 0.00802 2.06364 R6 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 R7 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 R8 2.28583 0.01848 0.00270 0.00951 0.01221 2.29804 R9 2.63671 0.01218 0.00288 0.01757 0.02045 2.65717 A1 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A2 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A3 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A4 1.87320 0.00315 -0.00007 0.00930 0.00922 1.88242 A5 2.25785 0.00066 -0.00186 0.01728 0.01543 2.27328 A6 2.15213 -0.00382 0.00192 -0.02658 -0.02465 2.12748 A7 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A8 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A9 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A10 2.27284 0.01399 -0.00358 0.06876 0.06518 2.33802 A11 1.90589 -0.00406 0.00155 -0.02180 -0.02025 1.88564 A12 2.10446 -0.00993 0.00203 -0.04696 -0.04493 2.05953 A13 1.86660 0.00181 -0.00296 0.02500 0.02205 1.88865 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.018483 0.000450 NO RMS Force 0.007076 0.000300 NO Maximum Displacement 0.099963 0.001800 NO RMS Displacement 0.028260 0.001200 NO Predicted change in Energy=-2.384450D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677956 -1.298734 2 6 0 0.000000 -0.677956 -1.298734 3 6 0 0.000000 -1.139095 0.132832 4 6 0 0.000000 1.139095 0.132832 5 1 0 0.000000 1.383537 -2.132213 6 1 0 0.000000 -1.383537 -2.132213 7 8 0 0.000000 -2.231125 0.667897 8 8 0 0.000000 2.231125 0.667897 9 8 0 0.000000 0.000000 0.957219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355913 0.000000 3 C 2.313235 1.504005 0.000000 4 C 1.504005 2.313235 2.278190 0.000000 5 H 1.092030 2.223610 3.390295 2.278197 0.000000 6 H 2.223610 1.092030 2.278197 3.390295 2.767074 7 O 3.511466 2.505987 1.216069 3.412430 4.572351 8 O 2.505987 3.511466 3.412430 1.216069 2.925581 9 O 2.355621 2.355621 1.406112 1.406112 3.385079 6 7 8 9 6 H 0.000000 7 O 2.925581 0.000000 8 O 4.572351 4.462250 0.000000 9 O 3.385079 2.249806 2.249806 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677956 -1.300511 2 6 0 0.000000 -0.677956 -1.300511 3 6 0 0.000000 -1.139095 0.131055 4 6 0 0.000000 1.139095 0.131055 5 1 0 0.000000 1.383537 -2.133990 6 1 0 0.000000 -1.383537 -2.133990 7 8 0 0.000000 -2.231125 0.666120 8 8 0 0.000000 2.231125 0.666120 9 8 0 0.000000 0.000000 0.955442 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4136908 2.4619855 1.7790660 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8648981445 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (B2) (A1) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=1.37D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121566025129 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9949 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 0.000000000 -0.009233069 0.003160292 2 6 0.000000000 0.009233069 0.003160292 3 6 0.000000000 0.002038341 -0.009481839 4 6 0.000000000 -0.002038341 -0.009481839 5 1 0.000000000 -0.000892775 0.001448147 6 1 0.000000000 0.000892775 0.001448147 7 8 0.000000000 0.001176458 0.001841334 8 8 0.000000000 -0.001176458 0.001841334 9 8 0.000000000 0.000000000 0.006064132 ------------------------------------------------------------------- Cartesian Forces: Max 0.009481839 RMS 0.003994002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010957595 RMS 0.002476325 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.36D-03 DEPred=-2.38D-03 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 8.4853D-01 4.0513D-01 Trust test= 9.89D-01 RLast= 1.35D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00504 0.00543 0.00837 0.01417 0.01639 Eigenvalues --- 0.02207 0.13684 0.16000 0.17675 0.22722 Eigenvalues --- 0.25000 0.25929 0.28325 0.33533 0.37231 Eigenvalues --- 0.37799 0.38948 0.45026 0.62832 0.83332 Eigenvalues --- 1.03355 RFO step: Lambda=-6.40812642D-04 EMin= 5.03801670D-03 Quartic linear search produced a step of 0.01838. Iteration 1 RMS(Cart)= 0.00806459 RMS(Int)= 0.00006398 Iteration 2 RMS(Cart)= 0.00007224 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.94D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56230 -0.01096 0.00005 -0.01896 -0.01892 2.54338 R2 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R3 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R4 2.84216 -0.00464 0.00046 -0.01463 -0.01417 2.82799 R5 2.06364 -0.00168 0.00015 -0.00310 -0.00295 2.06068 R6 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 R7 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 R8 2.29804 -0.00025 0.00022 0.00023 0.00046 2.29849 R9 2.65717 -0.00015 0.00038 0.00237 0.00274 2.65991 A1 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A2 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A3 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A4 1.88242 0.00099 0.00017 0.00216 0.00233 1.88475 A5 2.27328 -0.00023 0.00028 0.00393 0.00422 2.27750 A6 2.12748 -0.00076 -0.00045 -0.00610 -0.00655 2.12093 A7 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A8 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A9 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A10 2.33802 0.00167 0.00120 0.01650 0.01770 2.35572 A11 1.88564 0.00165 -0.00037 0.00428 0.00391 1.88955 A12 2.05953 -0.00332 -0.00083 -0.02078 -0.02161 2.03792 A13 1.88865 -0.00527 0.00041 -0.01288 -0.01247 1.87618 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.010958 0.000450 NO RMS Force 0.002476 0.000300 NO Maximum Displacement 0.022924 0.001800 NO RMS Displacement 0.008102 0.001200 NO Predicted change in Energy=-3.211407D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.672950 -1.299725 2 6 0 0.000000 -0.672950 -1.299725 3 6 0 0.000000 -1.135103 0.123633 4 6 0 0.000000 1.135103 0.123633 5 1 0 0.000000 1.381027 -2.129029 6 1 0 0.000000 -1.381027 -2.129029 7 8 0 0.000000 -2.218994 0.675531 8 8 0 0.000000 2.218994 0.675531 9 8 0 0.000000 0.000000 0.955966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345900 0.000000 3 C 2.301087 1.496506 0.000000 4 C 1.496506 2.301087 2.270206 0.000000 5 H 1.090467 2.215077 3.377187 2.266046 0.000000 6 H 2.215077 1.090467 2.266046 3.377187 2.762054 7 O 3.502139 2.508363 1.216310 3.399199 4.563519 8 O 2.508363 3.502139 3.399199 1.216310 2.927071 9 O 2.353933 2.353933 1.407564 1.407564 3.380004 6 7 8 9 6 H 0.000000 7 O 2.927071 0.000000 8 O 4.563519 4.437987 0.000000 9 O 3.380004 2.236644 2.236644 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.672950 -1.301426 2 6 0 0.000000 -0.672950 -1.301426 3 6 0 0.000000 -1.135103 0.121932 4 6 0 0.000000 1.135103 0.121932 5 1 0 0.000000 1.381027 -2.130730 6 1 0 0.000000 -1.381027 -2.130730 7 8 0 0.000000 -2.218994 0.673830 8 8 0 0.000000 2.218994 0.673830 9 8 0 0.000000 0.000000 0.954265 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3918888 2.4876915 1.7907431 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1169295976 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=4.44D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121792171367 A.U. after 10 cycles NFock= 9 Conv=0.88D-08 -V/T= 0.9949 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 0.000000000 0.004063610 -0.000990134 2 6 0.000000000 -0.004063610 -0.000990134 3 6 0.000000000 -0.001343498 0.000734396 4 6 0.000000000 0.001343498 0.000734396 5 1 0.000000000 0.000004122 -0.000237966 6 1 0.000000000 -0.000004122 -0.000237966 7 8 0.000000000 -0.001273592 -0.000351110 8 8 0.000000000 0.001273592 -0.000351110 9 8 0.000000000 0.000000000 0.001689626 ------------------------------------------------------------------- Cartesian Forces: Max 0.004063610 RMS 0.001307160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004203367 RMS 0.001026165 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.26D-04 DEPred=-3.21D-04 R= 7.04D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4853D-01 1.5505D-01 Trust test= 7.04D-01 RLast= 5.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00495 0.00534 0.00836 0.01418 0.01650 Eigenvalues --- 0.02217 0.14399 0.16000 0.18436 0.22717 Eigenvalues --- 0.25000 0.25979 0.28320 0.32688 0.37231 Eigenvalues --- 0.37587 0.38927 0.44920 0.72295 0.83332 Eigenvalues --- 1.04135 RFO step: Lambda=-2.14957349D-05 EMin= 4.95389199D-03 Quartic linear search produced a step of -0.22950. Iteration 1 RMS(Cart)= 0.00291488 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 3.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54338 0.00420 0.00434 0.00075 0.00509 2.54847 R2 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R3 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R4 2.82799 0.00121 0.00325 -0.00153 0.00172 2.82971 R5 2.06068 0.00018 0.00068 -0.00066 0.00002 2.06070 R6 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 R7 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 R8 2.29849 0.00098 -0.00010 0.00047 0.00036 2.29885 R9 2.65991 0.00250 -0.00063 0.00436 0.00373 2.66364 A1 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A2 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A3 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A4 1.88475 0.00001 -0.00053 0.00059 0.00005 1.88480 A5 2.27750 -0.00016 -0.00097 -0.00035 -0.00132 2.27619 A6 2.12093 0.00015 0.00150 -0.00024 0.00126 2.12219 A7 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A8 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A9 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A10 2.35572 -0.00087 -0.00406 -0.00076 -0.00483 2.35089 A11 1.88955 -0.00031 -0.00090 0.00071 -0.00019 1.88936 A12 2.03792 0.00118 0.00496 0.00006 0.00502 2.04294 A13 1.87618 0.00060 0.00286 -0.00259 0.00027 1.87645 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004203 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.002913 0.001200 NO Predicted change in Energy=-3.343869D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.298939 2 6 0 0.000000 -0.674297 -1.298939 3 6 0 0.000000 -1.136807 0.125260 4 6 0 0.000000 1.136807 0.125260 5 1 0 0.000000 1.381287 -2.129180 6 1 0 0.000000 -1.381287 -2.129180 7 8 0 0.000000 -2.223549 0.671948 8 8 0 0.000000 2.223549 0.671948 9 8 0 0.000000 0.000000 0.958605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.304006 1.497417 0.000000 4 C 1.497417 2.304006 2.273615 0.000000 5 H 1.090475 2.216919 3.379838 2.267658 0.000000 6 H 2.216919 1.090475 2.267658 3.379838 2.762574 7 O 3.504556 2.506906 1.216501 3.404536 4.565213 8 O 2.506906 3.504556 3.404536 1.216501 2.925017 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925017 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 3 symmetry adapted cartesian basis functions of A2 symmetry. There are 4 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 4 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0147112713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 1.00D+00 NBF= 12 3 4 11 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 4 11 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890497. 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. Fock symm off for IB=2 I1= 1 I= 13 J= 10 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823845584 A.U. after 10 cycles NFock= 9 Conv=0.18D-08 -V/T= 0.9949 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 0.000000000 0.000143769 0.000021518 2 6 0.000000000 -0.000143769 0.000021518 3 6 0.000000000 0.000319229 0.000158844 4 6 0.000000000 -0.000319229 0.000158844 5 1 0.000000000 -0.000043092 -0.000077998 6 1 0.000000000 0.000043092 -0.000077998 7 8 0.000000000 0.000076924 0.000003262 8 8 0.000000000 -0.000076924 0.000003262 9 8 0.000000000 0.000000000 -0.000211250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319229 RMS 0.000116890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293515 RMS 0.000086218 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.17D-05 DEPred=-3.34D-05 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 8.4853D-01 3.8377D-02 Trust test= 9.47D-01 RLast= 1.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00498 0.00536 0.00835 0.01419 0.01647 Eigenvalues --- 0.02215 0.14721 0.16000 0.19026 0.22718 Eigenvalues --- 0.25000 0.26022 0.28322 0.32742 0.37231 Eigenvalues --- 0.37545 0.38929 0.46678 0.74244 0.83332 Eigenvalues --- 1.05524 RFO step: Lambda=-6.76172813D-07 EMin= 4.97623950D-03 Quartic linear search produced a step of -0.03946. Iteration 1 RMS(Cart)= 0.00035203 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.84D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54847 -0.00001 -0.00020 0.00038 0.00018 2.54865 R2 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R3 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R4 2.82971 0.00002 -0.00007 0.00033 0.00026 2.82997 R5 2.06070 0.00003 0.00000 0.00009 0.00009 2.06079 R6 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 R7 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 R8 2.29885 -0.00007 -0.00001 -0.00001 -0.00003 2.29883 R9 2.66364 -0.00029 -0.00015 -0.00048 -0.00063 2.66301 A1 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A2 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A3 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A4 1.88480 -0.00010 0.00000 -0.00029 -0.00029 1.88451 A5 2.27619 -0.00004 0.00005 -0.00047 -0.00041 2.27577 A6 2.12219 0.00013 -0.00005 0.00075 0.00070 2.12290 A7 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A8 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A9 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A10 2.35089 -0.00001 0.00019 -0.00035 -0.00016 2.35073 A11 1.88936 0.00011 0.00001 0.00035 0.00036 1.88972 A12 2.04294 -0.00010 -0.00020 0.00000 -0.00020 2.04274 A13 1.87645 -0.00002 -0.00001 -0.00012 -0.00013 1.87632 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-3.916611D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,7) 1.2165 -DE/DX = -0.0001 ! ! R7 R(3,9) 1.4095 -DE/DX = -0.0003 ! ! R8 R(4,8) 1.2165 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.4095 -DE/DX = -0.0003 ! ! A1 A(2,1,4) 107.9913 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 130.416 -DE/DX = 0.0 ! ! A3 A(4,1,5) 121.5928 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 107.9913 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 130.416 -DE/DX = 0.0 ! ! A6 A(3,2,6) 121.5928 -DE/DX = 0.0001 ! ! A7 A(2,3,7) 134.696 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.2523 -DE/DX = 0.0001 ! ! A9 A(7,3,9) 117.0517 -DE/DX = -0.0001 ! ! A10 A(1,4,8) 134.696 -DE/DX = 0.0 ! ! A11 A(1,4,9) 108.2523 -DE/DX = 0.0001 ! ! A12 A(8,4,9) 117.0517 -DE/DX = -0.0001 ! ! A13 A(3,9,4) 107.5129 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,4,8) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,4,9) 0.0 -DE/DX = 0.0 ! ! D7 D(5,1,4,8) 0.0 -DE/DX = 0.0 ! ! D8 D(5,1,4,9) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,3,7) 0.0 -DE/DX = 0.0 ! ! D12 D(6,2,3,9) 180.0 -DE/DX = 0.0 ! ! D13 D(2,3,9,4) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,9,4) 180.0 -DE/DX = 0.0 ! ! D15 D(1,4,9,3) 0.0 -DE/DX = 0.0 ! ! D16 D(8,4,9,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.298939 2 6 0 0.000000 -0.674297 -1.298939 3 6 0 0.000000 -1.136807 0.125260 4 6 0 0.000000 1.136807 0.125260 5 1 0 0.000000 1.381287 -2.129180 6 1 0 0.000000 -1.381287 -2.129180 7 8 0 0.000000 -2.223549 0.671948 8 8 0 0.000000 2.223549 0.671948 9 8 0 0.000000 0.000000 0.958605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348595 0.000000 3 C 2.304006 1.497417 0.000000 4 C 1.497417 2.304006 2.273615 0.000000 5 H 1.090475 2.216919 3.379838 2.267658 0.000000 6 H 2.216919 1.090475 2.267658 3.379838 2.762574 7 O 3.504556 2.506906 1.216501 3.404536 4.565213 8 O 2.506906 3.504556 3.404536 1.216501 2.925017 9 O 2.356095 2.356095 1.409537 1.409537 3.382658 6 7 8 9 6 H 0.000000 7 O 2.925017 0.000000 8 O 4.565213 4.447098 0.000000 9 O 3.382658 2.241951 2.241951 0.000000 Stoichiometry C4H2O3 Framework group C2V[C2(O),SGV(C4H2O2)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.674297 -1.300489 2 6 0 0.000000 -0.674297 -1.300489 3 6 0 0.000000 -1.136807 0.123710 4 6 0 0.000000 1.136807 0.123710 5 1 0 0.000000 1.381287 -2.130731 6 1 0 0.000000 -1.381287 -2.130731 7 8 0 0.000000 -2.223549 0.670398 8 8 0 0.000000 2.223549 0.670398 9 8 0 0.000000 0.000000 0.957055 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4008161 2.4781116 1.7864699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) Virtual (A2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.56125 -1.46443 -1.39465 -1.28142 -0.99110 Alpha occ. eigenvalues -- -0.85089 -0.84150 -0.69440 -0.65595 -0.65401 Alpha occ. eigenvalues -- -0.61335 -0.57421 -0.56927 -0.56434 -0.47705 Alpha occ. eigenvalues -- -0.45210 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05949 0.03457 0.03503 0.04414 0.06288 Alpha virt. eigenvalues -- 0.08127 0.11908 0.12559 0.13333 0.17665 Alpha virt. eigenvalues -- 0.20775 0.21022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153040 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153040 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687658 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.687658 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.809197 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 O 6.223866 0.000000 0.000000 8 O 0.000000 6.223866 0.000000 9 O 0.000000 0.000000 6.252477 Mulliken charges: 1 1 C -0.153040 2 C -0.153040 3 C 0.312342 4 C 0.312342 5 H 0.190803 6 H 0.190803 7 O -0.223866 8 O -0.223866 9 O -0.252477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037762 2 C 0.037762 3 C 0.312342 4 C 0.312342 7 O -0.223866 8 O -0.223866 9 O -0.252477 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -4.5769 Tot= 4.5769 N-N= 1.770147112713D+02 E-N=-3.014650811933D+02 KE=-2.375765457978D+01 Symmetry A1 KE=-1.209796308547D+01 Symmetry A2 KE=-9.377517050778D-01 Symmetry B1 KE=-2.568597125715D+00 Symmetry B2 KE=-8.153342663514D+00 1\1\GINC-CX1-29-15-1\FOpt\RAM1\ZDO\C4H2O3\SCAN-USER-1\28-Jan-2015\0\\# opt am1 geom=connectivity integral=grid=ultrafine\\maleic anhydride o ptimisation\\0,1\C,0.,0.6742974042,-1.2989387342\C,0.,-0.6742974042,-1 .2989387342\C,0.,-1.1368073727,0.1252602963\C,0.,1.1368073727,0.125260 2963\H,0.,1.3812870734,-2.1291803166\H,0.,-1.3812870734,-2.1291803166\ O,0.,-2.2235491795,0.6719482661\O,0.,2.2235491795,0.6719482661\O,0.,0. ,0.9586054169\\Version=ES64L-G09RevD.01\State=1-A1\HF=-0.1218238\RMSD= 1.816e-09\RMSF=1.169e-04\Dipole=0.,0.,-1.8006801\PG=C02V [C2(O1),SGV(C 4H2O2)]\\@ IMAGINATION WILL OFTEN CARRY US TO WORLDS THAT NEVER WERE. BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 2 Normal termination of Gaussian 09 at Wed Jan 28 18:17:08 2015.