Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41885/Gau-1647.inp -scrdir=/home/scan-user-1/run/41885/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 1648. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 20-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5357436.cx1/rwf --------------------------- # opt am1 geom=connectivity --------------------------- 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=1/1,2,3; 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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 O 3 B6 2 A5 1 D4 0 H 1 B7 2 A6 3 D5 0 H 2 B8 1 A7 5 D6 0 Variables: B1 1.33097 B2 1.48094 B3 1.4382 B4 1.43813 B5 1.208 B6 1.208 B7 1.1 B8 1.1 A1 109.86975 A2 105.76865 A3 108.724 A4 127.11531 A5 127.11564 A6 125.0659 A7 125.06511 D1 0. D2 0. D3 180. D4 180. D5 -180. D6 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.331 estimate D2E/DX2 ! ! R2 R(1,5) 1.481 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.4809 estimate D2E/DX2 ! ! R5 R(2,9) 1.1 estimate D2E/DX2 ! ! R6 R(3,4) 1.4382 estimate D2E/DX2 ! ! R7 R(3,7) 1.208 estimate D2E/DX2 ! ! R8 R(4,5) 1.4381 estimate D2E/DX2 ! ! R9 R(5,6) 1.208 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.8682 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.0659 estimate D2E/DX2 ! ! A3 A(5,1,8) 125.0659 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.8697 estimate D2E/DX2 ! ! A5 A(1,2,9) 125.0651 estimate D2E/DX2 ! ! A6 A(3,2,9) 125.0651 estimate D2E/DX2 ! ! A7 A(2,3,4) 105.7686 estimate D2E/DX2 ! ! A8 A(2,3,7) 127.1156 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.1157 estimate D2E/DX2 ! ! A10 A(3,4,5) 108.724 estimate D2E/DX2 ! ! A11 A(1,5,4) 105.7694 estimate D2E/DX2 ! ! A12 A(1,5,6) 127.1153 estimate D2E/DX2 ! ! A13 A(4,5,6) 127.1153 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,9) 180.0 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,5,4) 180.0 estimate D2E/DX2 ! ! D8 D(8,1,5,6) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(9,2,3,7) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 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 0.000000 0.000000 2 6 0 0.000000 0.000000 1.330972 3 6 0 1.392776 0.000000 1.834318 4 8 0 2.230771 0.000000 0.665475 5 6 0 1.392832 0.000000 -0.503323 6 8 0 1.750996 0.000000 -1.657006 7 8 0 1.750915 0.000000 2.988008 8 1 0 -0.900341 0.000000 -0.631970 9 1 0 -0.900350 0.000000 1.962930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330972 0.000000 3 C 2.303160 1.480940 0.000000 4 O 2.327917 2.327923 1.438204 0.000000 5 C 1.480985 2.303176 2.337642 1.438135 0.000000 6 O 2.410737 3.463235 3.509653 2.371519 1.208000 7 O 3.463220 2.410699 1.208000 2.371586 3.509646 8 H 1.100000 2.159573 3.367634 3.389281 2.296779 9 H 2.159566 1.100001 2.296730 3.389293 3.367654 6 7 8 9 6 O 0.000000 7 O 4.645013 0.000000 8 H 2.842584 4.487025 0.000000 9 H 4.487045 2.842533 2.594900 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665511 -1.215477 0.000000 2 6 0 0.665461 -1.215499 0.000000 3 6 0 1.168830 0.177269 0.000000 4 8 0 0.000000 1.015283 0.000000 5 6 0 -1.168812 0.177363 0.000000 6 8 0 -2.322488 0.535545 0.000000 7 8 0 2.322525 0.535389 0.000000 8 1 0 -1.297496 -2.115808 0.000000 9 1 0 1.297404 -2.115860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1465106 2.3038401 1.7422018 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.3978094638 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 16 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.106481360335 A.U. after 13 cycles Convg = 0.8125D-08 -V/T = 0.9955 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.55025 -1.47532 -1.40911 -1.27585 -0.99131 Alpha occ. eigenvalues -- -0.84573 -0.83969 -0.69474 -0.65736 -0.65358 Alpha occ. eigenvalues -- -0.61786 -0.57210 -0.57044 -0.56388 -0.48196 Alpha occ. eigenvalues -- -0.44680 -0.44542 -0.44140 Alpha virt. eigenvalues -- -0.05621 0.03191 0.03301 0.03882 0.06798 Alpha virt. eigenvalues -- 0.08484 0.12531 0.13055 0.13835 0.17249 Alpha virt. eigenvalues -- 0.20283 0.20924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184078 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.653591 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.262271 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.653606 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.216493 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.216475 0.000000 0.000000 8 H 0.000000 0.814720 0.000000 9 H 0.000000 0.000000 0.814719 Mulliken atomic charges: 1 1 C -0.184047 2 C -0.184078 3 C 0.346409 4 O -0.262271 5 C 0.346394 6 O -0.216493 7 O -0.216475 8 H 0.185280 9 H 0.185281 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001234 2 C 0.001203 3 C 0.346409 4 O -0.262271 5 C 0.346394 6 O -0.216493 7 O -0.216475 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -3.7650 Z= 0.0000 Tot= 3.7650 N-N= 1.763978094638D+02 E-N=-3.002100823787D+02 KE=-2.373290710537D+01 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 -0.025716508 0.000000000 -0.015774073 2 6 -0.025742007 0.000000000 0.015760184 3 6 -0.013680720 0.000000000 -0.034370318 4 8 0.005380316 0.000000000 0.000023975 5 6 -0.013719000 0.000000000 0.034366816 6 8 0.029051200 0.000000000 -0.004494745 7 8 0.029056240 0.000000000 0.004487816 8 1 0.007686078 0.000000000 -0.003648155 9 1 0.007684401 0.000000000 0.003648501 ------------------------------------------------------------------- Cartesian Forces: Max 0.034370318 RMS 0.015469492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038421876 RMS 0.014643938 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 --- 0.01067 0.01074 0.01120 0.01817 0.01821 Eigenvalues --- 0.02306 0.16000 0.16000 0.22699 0.24740 Eigenvalues --- 0.25000 0.25000 0.32615 0.33682 0.33682 Eigenvalues --- 0.34142 0.38070 0.39132 0.56830 1.00904 Eigenvalues --- 1.00904 RFO step: Lambda=-2.57695870D-02 EMin= 1.06694718D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07807742 RMS(Int)= 0.00406917 Iteration 2 RMS(Cart)= 0.00449161 RMS(Int)= 0.00028623 Iteration 3 RMS(Cart)= 0.00000644 RMS(Int)= 0.00028620 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028620 ClnCor: largest displacement from symmetrization is 1.26D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51517 0.02227 0.00000 0.04066 0.04114 2.55631 R2 2.79866 0.01793 0.00000 0.05104 0.05119 2.84984 R3 2.07870 -0.00420 0.00000 -0.01157 -0.01157 2.06713 R4 2.79857 0.01795 0.00000 0.05112 0.05126 2.84983 R5 2.07870 -0.00419 0.00000 -0.01157 -0.01157 2.06713 R6 2.71781 -0.02505 0.00000 -0.06458 -0.06496 2.65285 R7 2.28279 0.01290 0.00000 0.01247 0.01247 2.29525 R8 2.71768 -0.02502 0.00000 -0.06450 -0.06488 2.65280 R9 2.28279 0.01291 0.00000 0.01247 0.01247 2.29526 A1 1.91756 -0.01512 0.00000 -0.04317 -0.04249 1.87507 A2 2.18281 0.01526 0.00000 0.06300 0.06266 2.24547 A3 2.18281 -0.00013 0.00000 -0.01982 -0.02017 2.16264 A4 1.91759 -0.01513 0.00000 -0.04318 -0.04249 1.87510 A5 2.18280 0.01526 0.00000 0.06300 0.06265 2.24545 A6 2.18280 -0.00013 0.00000 -0.01982 -0.02016 2.16264 A7 1.84601 0.01653 0.00000 0.05801 0.05783 1.90384 A8 2.21859 0.02189 0.00000 0.08034 0.08043 2.29902 A9 2.21859 -0.03842 0.00000 -0.13835 -0.13826 2.08032 A10 1.89759 -0.00282 0.00000 -0.02968 -0.03070 1.86690 A11 1.84602 0.01654 0.00000 0.05802 0.05784 1.90387 A12 2.21858 0.02188 0.00000 0.08031 0.08040 2.29898 A13 2.21858 -0.03842 0.00000 -0.13833 -0.13824 2.08034 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.038422 0.000450 NO RMS Force 0.014644 0.000300 NO Maximum Displacement 0.227747 0.001800 NO RMS Displacement 0.079219 0.001200 NO Predicted change in Energy=-1.398700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066934 0.000000 -0.010892 2 6 0 -0.066943 0.000000 1.341849 3 6 0 1.371833 0.000000 1.793716 4 8 0 2.207212 0.000000 0.665501 5 6 0 1.371866 0.000000 -0.462707 6 8 0 1.871465 0.000000 -1.569800 7 8 0 1.871434 0.000000 2.900804 8 1 0 -0.921152 0.000000 -0.694177 9 1 0 -0.921184 0.000000 2.025111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352740 0.000000 3 C 2.307955 1.508065 0.000000 4 O 2.372603 2.372600 1.403826 0.000000 5 C 1.508072 2.307942 2.256423 1.403801 0.000000 6 O 2.487485 3.497874 3.400422 2.260375 1.214600 7 O 3.497891 2.487498 1.214597 2.260382 3.400408 8 H 1.093877 2.207957 3.383399 3.411068 2.304671 9 H 2.207951 1.093880 2.304663 3.411071 3.383388 6 7 8 9 6 O 0.000000 7 O 4.470603 0.000000 8 H 2.926674 4.552189 0.000000 9 H 4.552172 2.926696 2.719288 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295288 -0.676378 0.000000 2 6 0 1.295288 0.676363 0.000000 3 6 0 -0.143491 1.128219 0.000000 4 8 0 -0.978863 -0.000002 0.000000 5 6 0 -0.143508 -1.128204 0.000000 6 8 0 -0.643099 -2.235299 0.000000 7 8 0 -0.643100 2.235304 0.000000 8 1 0 2.149511 -1.359657 0.000000 9 1 0 2.149524 1.359630 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4424320 2.4641354 1.7823954 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8930764835 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 16 Cut=1.00D-07 Err=2.91D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.120577002743 A.U. after 15 cycles Convg = 0.5075D-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 0.004423010 0.000000000 0.008832896 2 6 0.004414617 0.000000000 -0.008827377 3 6 -0.016864554 0.000000000 0.004739766 4 8 0.000586492 0.000000000 0.000011117 5 6 -0.016873254 0.000000000 -0.004757202 6 8 0.007266981 0.000000000 -0.001276932 7 8 0.007265776 0.000000000 0.001278004 8 1 0.004889900 0.000000000 -0.001015590 9 1 0.004891032 0.000000000 0.001015318 ------------------------------------------------------------------- Cartesian Forces: Max 0.016873254 RMS 0.005988615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008946263 RMS 0.003667723 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= -1.41D-02 DEPred=-1.40D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8496D-01 Trust test= 1.01D+00 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.01063 0.01121 0.01779 0.01880 Eigenvalues --- 0.02360 0.14978 0.16000 0.21325 0.22753 Eigenvalues --- 0.25000 0.26712 0.32484 0.33564 0.33682 Eigenvalues --- 0.36468 0.39092 0.41989 0.57819 1.00251 Eigenvalues --- 1.00904 RFO step: Lambda=-1.98875542D-03 EMin= 1.05520009D-02 Quartic linear search produced a step of 0.06693. Iteration 1 RMS(Cart)= 0.01884923 RMS(Int)= 0.00037898 Iteration 2 RMS(Cart)= 0.00039857 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002762 ClnCor: largest displacement from symmetrization is 3.03D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55631 -0.00315 0.00275 -0.00630 -0.00350 2.55281 R2 2.84984 -0.00748 0.00343 -0.02351 -0.02007 2.82977 R3 2.06713 -0.00318 -0.00077 -0.00999 -0.01076 2.05637 R4 2.84983 -0.00748 0.00343 -0.02351 -0.02006 2.82977 R5 2.06713 -0.00319 -0.00077 -0.00999 -0.01077 2.05637 R6 2.65285 0.00126 -0.00435 0.00430 -0.00008 2.65276 R7 2.29525 0.00415 0.00083 0.00443 0.00526 2.30052 R8 2.65280 0.00127 -0.00434 0.00434 -0.00004 2.65275 R9 2.29526 0.00415 0.00083 0.00443 0.00526 2.30052 A1 1.87507 0.00256 -0.00284 0.00928 0.00651 1.88158 A2 2.24547 0.00270 0.00419 0.02096 0.02512 2.27059 A3 2.16264 -0.00525 -0.00135 -0.03025 -0.03163 2.13102 A4 1.87510 0.00255 -0.00284 0.00926 0.00648 1.88158 A5 2.24545 0.00270 0.00419 0.02098 0.02514 2.27059 A6 2.16264 -0.00525 -0.00135 -0.03024 -0.03162 2.13102 A7 1.90384 -0.00389 0.00387 -0.01658 -0.01272 1.89112 A8 2.29902 0.00894 0.00538 0.03720 0.04260 2.34161 A9 2.08032 -0.00505 -0.00925 -0.02063 -0.02987 2.05045 A10 1.86690 0.00268 -0.00205 0.01463 0.01248 1.87937 A11 1.90387 -0.00389 0.00387 -0.01660 -0.01274 1.89112 A12 2.29898 0.00895 0.00538 0.03722 0.04261 2.34159 A13 2.08034 -0.00505 -0.00925 -0.02063 -0.02987 2.05047 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.008946 0.000450 NO RMS Force 0.003668 0.000300 NO Maximum Displacement 0.049183 0.001800 NO RMS Displacement 0.018871 0.001200 NO Predicted change in Energy=-1.082887D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072807 0.000000 -0.009964 2 6 0 -0.072824 0.000000 1.340926 3 6 0 1.352882 0.000000 1.798873 4 8 0 2.181186 0.000000 0.665507 5 6 0 1.352912 0.000000 -0.467874 6 8 0 1.893391 0.000000 -1.558703 7 8 0 1.893357 0.000000 2.889700 8 1 0 -0.905231 0.000000 -0.710829 9 1 0 -0.905268 0.000000 2.041768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350890 0.000000 3 C 2.303145 1.497448 0.000000 4 O 2.353029 2.353030 1.403783 0.000000 5 C 1.497450 2.303146 2.266747 1.403777 0.000000 6 O 2.502904 3.503405 3.400804 2.242752 1.217384 7 O 3.503406 2.502912 1.217381 2.242739 3.400792 8 H 1.088182 2.214181 3.376044 3.379389 2.271175 9 H 2.214181 1.088183 2.271175 3.379392 3.376045 6 7 8 9 6 O 0.000000 7 O 4.448403 0.000000 8 H 2.924240 4.560252 0.000000 9 H 4.560250 2.924259 2.752597 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.675442 -1.298695 0.000000 2 6 0 -0.675448 -1.298694 0.000000 3 6 0 -1.133377 0.127017 0.000000 4 8 0 0.000000 0.955307 0.000000 5 6 0 1.133371 0.127018 0.000000 6 8 0 2.224206 0.667483 0.000000 7 8 0 -2.224196 0.667507 0.000000 8 1 0 1.376296 -2.131128 0.000000 9 1 0 -1.376301 -2.131129 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4224867 2.4791433 1.7886909 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0932146002 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 16 Cut=1.00D-07 Err=7.05D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121731567849 A.U. after 15 cycles Convg = 0.2994D-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 0.000305325 0.000000000 0.004204936 2 6 0.000304292 0.000000000 -0.004203614 3 6 -0.003247727 0.000000000 0.006306256 4 8 0.006628478 0.000000000 -0.000000423 5 6 -0.003249090 0.000000000 -0.006313270 6 8 0.000391646 0.000000000 0.001634441 7 8 0.000391732 0.000000000 -0.001627968 8 1 -0.000762630 0.000000000 -0.001375323 9 1 -0.000762027 0.000000000 0.001374963 ------------------------------------------------------------------- Cartesian Forces: Max 0.006628478 RMS 0.002658166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004463580 RMS 0.001296444 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= -1.15D-03 DEPred=-1.08D-03 R= 1.07D+00 SS= 1.41D+00 RLast= 1.02D-01 DXNew= 8.4853D-01 3.0516D-01 Trust test= 1.07D+00 RLast= 1.02D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01059 0.01123 0.01793 0.01921 Eigenvalues --- 0.02398 0.13214 0.16000 0.19717 0.22747 Eigenvalues --- 0.25000 0.26716 0.32504 0.33682 0.33977 Eigenvalues --- 0.39105 0.39829 0.43880 0.57588 1.00904 Eigenvalues --- 1.01902 RFO step: Lambda=-1.86362047D-04 EMin= 1.05148147D-02 Quartic linear search produced a step of 0.09181. Iteration 1 RMS(Cart)= 0.00386316 RMS(Int)= 0.00001600 Iteration 2 RMS(Cart)= 0.00001891 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 ClnCor: largest displacement from symmetrization is 5.21D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55281 -0.00126 -0.00032 -0.00225 -0.00257 2.55024 R2 2.82977 0.00092 -0.00184 0.00354 0.00170 2.83147 R3 2.05637 0.00147 -0.00099 0.00473 0.00374 2.06011 R4 2.82977 0.00092 -0.00184 0.00354 0.00170 2.83146 R5 2.05637 0.00147 -0.00099 0.00473 0.00374 2.06011 R6 2.65276 0.00446 -0.00001 0.01193 0.01193 2.66469 R7 2.30052 -0.00128 0.00048 -0.00129 -0.00081 2.29971 R8 2.65275 0.00446 0.00000 0.01193 0.01193 2.66468 R9 2.30052 -0.00129 0.00048 -0.00130 -0.00082 2.29971 A1 1.88158 0.00104 0.00060 0.00230 0.00290 1.88448 A2 2.27059 0.00006 0.00231 0.00282 0.00512 2.27571 A3 2.13102 -0.00110 -0.00290 -0.00512 -0.00802 2.12299 A4 1.88158 0.00104 0.00060 0.00230 0.00290 1.88448 A5 2.27059 0.00006 0.00231 0.00282 0.00513 2.27571 A6 2.13102 -0.00110 -0.00290 -0.00512 -0.00802 2.12299 A7 1.89112 -0.00031 -0.00117 -0.00008 -0.00125 1.88987 A8 2.34161 0.00139 0.00391 0.00622 0.01013 2.35175 A9 2.05045 -0.00108 -0.00274 -0.00614 -0.00888 2.04157 A10 1.87937 -0.00146 0.00115 -0.00444 -0.00329 1.87608 A11 1.89112 -0.00031 -0.00117 -0.00008 -0.00125 1.88987 A12 2.34159 0.00139 0.00391 0.00623 0.01015 2.35174 A13 2.05047 -0.00108 -0.00274 -0.00615 -0.00890 2.04158 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.004464 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.009183 0.001800 NO RMS Displacement 0.003859 0.001200 NO Predicted change in Energy=-1.018676D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075339 0.000000 -0.009283 2 6 0 -0.075355 0.000000 1.340245 3 6 0 1.349873 0.000000 1.802595 4 8 0 2.183774 0.000000 0.665504 5 6 0 1.349901 0.000000 -0.471600 6 8 0 1.898078 0.000000 -1.558097 7 8 0 1.898036 0.000000 2.889099 8 1 0 -0.905669 0.000000 -0.715686 9 1 0 -0.905701 0.000000 2.046628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349528 0.000000 3 C 2.305240 1.498347 0.000000 4 O 2.357738 2.357740 1.410094 0.000000 5 C 1.498348 2.305241 2.274195 1.410089 0.000000 6 O 2.508625 3.506398 3.405111 2.241880 1.216953 7 O 3.506398 2.508630 1.216953 2.241879 3.405107 8 H 1.090162 2.217267 3.380711 3.384131 2.268738 9 H 2.217267 1.090162 2.268737 3.384133 3.380712 6 7 8 9 6 O 0.000000 7 O 4.447196 0.000000 8 H 2.927568 4.566753 0.000000 9 H 4.566752 2.927576 2.762313 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674764 -1.301790 0.000000 2 6 0 -0.674764 -1.301792 0.000000 3 6 0 -1.137099 0.123441 0.000000 4 8 0 0.000000 0.957329 0.000000 5 6 0 1.137096 0.123445 0.000000 6 8 0 2.223599 0.671611 0.000000 7 8 0 -2.223598 0.671615 0.000000 8 1 0 1.381158 -2.132128 0.000000 9 1 0 -1.381155 -2.132132 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3885104 2.4776597 1.7852753 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9762573242 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 22 Cut=1.00D-07 Err=6.41D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121818097586 A.U. after 10 cycles Convg = 0.6969D-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 0.001144738 0.000000000 0.001155742 2 6 0.001144963 0.000000000 -0.001155687 3 6 0.000358228 0.000000000 -0.000204289 4 8 -0.001408952 0.000000000 0.000001459 5 6 0.000355201 0.000000000 0.000203536 6 8 -0.000652645 0.000000000 0.000960873 7 8 -0.000653985 0.000000000 -0.000961761 8 1 -0.000143726 0.000000000 -0.000098913 9 1 -0.000143820 0.000000000 0.000099041 ------------------------------------------------------------------- Cartesian Forces: Max 0.001408952 RMS 0.000619987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001399580 RMS 0.000496866 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.65D-05 DEPred=-1.02D-04 R= 8.49D-01 SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 9.0090D-02 Trust test= 8.49D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01051 0.01058 0.01123 0.01797 0.01931 Eigenvalues --- 0.02406 0.12704 0.16000 0.19560 0.22742 Eigenvalues --- 0.25000 0.26880 0.32514 0.33652 0.33682 Eigenvalues --- 0.39104 0.39833 0.48567 0.60047 1.00904 Eigenvalues --- 1.01700 RFO step: Lambda=-1.12761152D-05 EMin= 1.05060604D-02 Quartic linear search produced a step of -0.12637. Iteration 1 RMS(Cart)= 0.00098249 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 4.93D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55024 -0.00140 0.00033 -0.00249 -0.00217 2.54807 R2 2.83147 -0.00106 -0.00021 -0.00211 -0.00232 2.82914 R3 2.06011 0.00017 -0.00047 0.00124 0.00077 2.06088 R4 2.83146 -0.00106 -0.00021 -0.00211 -0.00232 2.82914 R5 2.06011 0.00017 -0.00047 0.00124 0.00077 2.06088 R6 2.66469 -0.00108 -0.00151 -0.00028 -0.00179 2.66290 R7 2.29971 -0.00115 0.00010 -0.00121 -0.00110 2.29860 R8 2.66468 -0.00108 -0.00151 -0.00028 -0.00179 2.66290 R9 2.29971 -0.00115 0.00010 -0.00121 -0.00110 2.29860 A1 1.88448 0.00005 -0.00037 0.00043 0.00007 1.88454 A2 2.27571 -0.00004 -0.00065 0.00054 -0.00011 2.27560 A3 2.12299 -0.00001 0.00101 -0.00097 0.00005 2.12304 A4 1.88448 0.00005 -0.00037 0.00043 0.00007 1.88454 A5 2.27571 -0.00004 -0.00065 0.00054 -0.00011 2.27560 A6 2.12299 -0.00001 0.00101 -0.00097 0.00005 2.12304 A7 1.88987 -0.00004 0.00016 -0.00011 0.00005 1.88992 A8 2.35175 -0.00015 -0.00128 0.00079 -0.00049 2.35125 A9 2.04157 0.00019 0.00112 -0.00068 0.00044 2.04201 A10 1.87608 -0.00002 0.00042 -0.00065 -0.00023 1.87585 A11 1.88987 -0.00004 0.00016 -0.00011 0.00005 1.88992 A12 2.35174 -0.00015 -0.00128 0.00079 -0.00049 2.35125 A13 2.04158 0.00019 0.00112 -0.00069 0.00044 2.04201 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.001400 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.002034 0.001800 NO RMS Displacement 0.000983 0.001200 YES Predicted change in Energy=-7.468187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074346 0.000000 -0.008710 2 6 0 -0.074360 0.000000 1.339671 3 6 0 1.349668 0.000000 1.801735 4 8 0 2.183139 0.000000 0.665505 5 6 0 1.349694 0.000000 -0.470742 6 8 0 1.897006 0.000000 -1.557021 7 8 0 1.896962 0.000000 2.888023 8 1 0 -0.905066 0.000000 -0.715282 9 1 0 -0.905097 0.000000 2.046225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348381 0.000000 3 C 2.303373 1.497117 0.000000 4 O 2.356014 2.356015 1.409147 0.000000 5 C 1.497118 2.303373 2.272477 1.409144 0.000000 6 O 2.506690 3.503871 3.403061 2.240869 1.216369 7 O 3.503872 2.506692 1.216368 2.240867 3.403058 8 H 1.090569 2.216508 3.379231 3.382837 2.267982 9 H 2.216507 1.090569 2.267981 3.382837 3.379231 6 7 8 9 6 O 0.000000 7 O 4.445044 0.000000 8 H 2.925770 4.564556 0.000000 9 H 4.564555 2.925774 2.761508 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674191 -1.300565 0.000000 2 6 0 -0.674191 -1.300566 0.000000 3 6 0 -1.136239 0.123468 0.000000 4 8 0 0.000000 0.956927 0.000000 5 6 0 1.136238 0.123469 0.000000 6 8 0 2.222523 0.670769 0.000000 7 8 0 -2.222522 0.670773 0.000000 8 1 0 1.380754 -2.131293 0.000000 9 1 0 -1.380754 -2.131294 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3991817 2.4803438 1.7875021 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0373151965 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 4 Cut=1.00D-07 Err=7.24D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121823476210 A.U. after 9 cycles Convg = 0.3705D-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 -0.000272613 0.000000000 -0.000435364 2 6 -0.000272997 0.000000000 0.000435622 3 6 0.000196469 0.000000000 0.000050236 4 8 -0.000043990 0.000000000 0.000000460 5 6 0.000195236 0.000000000 -0.000051318 6 8 0.000089799 0.000000000 -0.000413374 7 8 0.000089333 0.000000000 0.000413688 8 1 0.000009406 0.000000000 0.000024426 9 1 0.000009357 0.000000000 -0.000024377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435622 RMS 0.000189677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000535597 RMS 0.000170877 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.38D-06 DEPred=-7.47D-06 R= 7.20D-01 SS= 1.41D+00 RLast= 5.15D-03 DXNew= 8.4853D-01 1.5438D-02 Trust test= 7.20D-01 RLast= 5.15D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01051 0.01058 0.01123 0.01797 0.01931 Eigenvalues --- 0.02406 0.13363 0.16000 0.20001 0.22742 Eigenvalues --- 0.25000 0.27180 0.32511 0.33682 0.33917 Eigenvalues --- 0.39103 0.39838 0.48078 0.69690 1.00904 Eigenvalues --- 1.12744 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.28047041D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77995 0.22005 Iteration 1 RMS(Cart)= 0.00039515 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 7.03D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54807 0.00054 0.00048 0.00017 0.00065 2.54872 R2 2.82914 0.00029 0.00051 0.00003 0.00054 2.82968 R3 2.06088 -0.00002 -0.00017 0.00010 -0.00007 2.06081 R4 2.82914 0.00029 0.00051 0.00003 0.00054 2.82968 R5 2.06088 -0.00002 -0.00017 0.00010 -0.00007 2.06081 R6 2.66290 0.00026 0.00039 -0.00021 0.00019 2.66309 R7 2.29860 0.00041 0.00024 0.00002 0.00026 2.29887 R8 2.66290 0.00026 0.00039 -0.00020 0.00019 2.66309 R9 2.29860 0.00041 0.00024 0.00002 0.00026 2.29887 A1 1.88454 0.00002 -0.00001 0.00008 0.00007 1.88461 A2 2.27560 -0.00002 0.00002 -0.00028 -0.00025 2.27535 A3 2.12304 0.00000 -0.00001 0.00019 0.00018 2.12322 A4 1.88454 0.00002 -0.00001 0.00008 0.00007 1.88461 A5 2.27560 -0.00002 0.00002 -0.00028 -0.00025 2.27535 A6 2.12304 0.00000 -0.00001 0.00019 0.00018 2.12322 A7 1.88992 -0.00014 -0.00001 -0.00039 -0.00040 1.88952 A8 2.35125 -0.00005 0.00011 -0.00051 -0.00041 2.35085 A9 2.04201 0.00019 -0.00010 0.00090 0.00081 2.04282 A10 1.87585 0.00025 0.00005 0.00061 0.00066 1.87651 A11 1.88992 -0.00014 -0.00001 -0.00039 -0.00040 1.88952 A12 2.35125 -0.00005 0.00011 -0.00051 -0.00040 2.35084 A13 2.04201 0.00019 -0.00010 0.00090 0.00080 2.04282 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000536 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-8.102973D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074310 0.000000 -0.008882 2 6 0 -0.074324 0.000000 1.339843 3 6 0 1.349943 0.000000 1.802092 4 8 0 2.183095 0.000000 0.665505 5 6 0 1.349968 0.000000 -0.471099 6 8 0 1.896830 0.000000 -1.557761 7 8 0 1.896784 0.000000 2.888764 8 1 0 -0.905179 0.000000 -0.715222 9 1 0 -0.905209 0.000000 2.046165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348725 0.000000 3 C 2.303936 1.497401 0.000000 4 O 2.355987 2.355987 1.409246 0.000000 5 C 1.497402 2.303936 2.273192 1.409244 0.000000 6 O 2.506874 3.504506 3.404071 2.241620 1.216508 7 O 3.504506 2.506875 1.216508 2.241619 3.404069 8 H 1.090532 2.216667 3.379710 3.382875 2.268322 9 H 2.216667 1.090532 2.268321 3.382875 3.379711 6 7 8 9 6 O 0.000000 7 O 4.446525 0.000000 8 H 2.925940 4.565053 0.000000 9 H 4.565053 2.925942 2.761387 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674362 -1.300536 0.000000 2 6 0 -0.674363 -1.300536 0.000000 3 6 0 -1.136596 0.123736 0.000000 4 8 0 0.000000 0.956876 0.000000 5 6 0 1.136595 0.123737 0.000000 6 8 0 2.223263 0.670587 0.000000 7 8 0 -2.223262 0.670589 0.000000 8 1 0 1.380694 -2.131412 0.000000 9 1 0 -1.380693 -2.131413 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3998839 2.4787621 1.7867352 Standard basis: VSTO-6G (5D, 7F) There are 23 symmetry adapted basis functions of A' symmetry. There are 7 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0205108558 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 23 7 NBsUse= 30 1.00D-04 NBFU= 23 7 Initial guess read from the read-write file. 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. Fock symm off for IB=2 I1= 1 I= 24 J= 1 Cut=1.00D-07 Err=2.94D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = -0.121824230578 A.U. after 9 cycles Convg = 0.2320D-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 -0.000045360 0.000000000 0.000023385 2 6 -0.000045730 0.000000000 -0.000023224 3 6 0.000004033 0.000000000 -0.000021132 4 8 0.000046422 0.000000000 0.000000310 5 6 0.000003203 0.000000000 0.000020228 6 8 0.000003324 0.000000000 0.000020118 7 8 0.000003141 0.000000000 -0.000019670 8 1 0.000015476 0.000000000 0.000011030 9 1 0.000015493 0.000000000 -0.000011045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046422 RMS 0.000019059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000042330 RMS 0.000016549 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.54D-07 DEPred=-8.10D-07 R= 9.31D-01 Trust test= 9.31D-01 RLast= 1.95D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01051 0.01058 0.01123 0.01797 0.01931 Eigenvalues --- 0.02406 0.13387 0.16000 0.19929 0.22742 Eigenvalues --- 0.25000 0.29675 0.32513 0.33507 0.33682 Eigenvalues --- 0.39104 0.40163 0.49037 0.70651 1.00904 Eigenvalues --- 1.13681 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.58319466D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85897 0.10953 0.03151 Iteration 1 RMS(Cart)= 0.00004883 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.54872 -0.00004 -0.00002 -0.00003 -0.00005 2.54867 R2 2.82968 0.00003 0.00000 0.00006 0.00006 2.82974 R3 2.06081 -0.00002 -0.00001 -0.00005 -0.00006 2.06075 R4 2.82968 0.00003 0.00000 0.00006 0.00006 2.82974 R5 2.06081 -0.00002 -0.00001 -0.00005 -0.00006 2.06075 R6 2.66309 -0.00001 0.00003 -0.00004 -0.00001 2.66308 R7 2.29887 -0.00002 0.00000 0.00000 0.00000 2.29886 R8 2.66309 -0.00001 0.00003 -0.00004 -0.00001 2.66308 R9 2.29887 -0.00002 0.00000 0.00000 0.00000 2.29886 A1 1.88461 -0.00001 -0.00001 -0.00002 -0.00003 1.88458 A2 2.27535 0.00001 0.00004 -0.00001 0.00003 2.27538 A3 2.12322 0.00000 -0.00003 0.00003 0.00000 2.12322 A4 1.88461 -0.00001 -0.00001 -0.00002 -0.00003 1.88458 A5 2.27535 0.00001 0.00004 -0.00001 0.00003 2.27538 A6 2.12322 0.00000 -0.00003 0.00003 0.00000 2.12322 A7 1.88952 0.00003 0.00005 0.00003 0.00009 1.88961 A8 2.35085 0.00000 0.00007 -0.00007 0.00000 2.35085 A9 2.04282 -0.00003 -0.00013 0.00004 -0.00009 2.04273 A10 1.87651 -0.00004 -0.00009 -0.00002 -0.00011 1.87640 A11 1.88952 0.00003 0.00006 0.00003 0.00009 1.88961 A12 2.35084 0.00000 0.00007 -0.00007 0.00000 2.35085 A13 2.04282 -0.00003 -0.00013 0.00004 -0.00009 2.04273 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.000042 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.256383D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4974 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0905 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4974 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0905 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4092 -DE/DX = 0.0 ! ! R7 R(3,7) 1.2165 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4092 -DE/DX = 0.0 ! ! R9 R(5,6) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9803 -DE/DX = 0.0 ! ! A2 A(2,1,8) 130.368 -DE/DX = 0.0 ! ! A3 A(5,1,8) 121.6517 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9803 -DE/DX = 0.0 ! ! A5 A(1,2,9) 130.368 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.6517 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2616 -DE/DX = 0.0 ! ! A8 A(2,3,7) 134.6937 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.0447 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5162 -DE/DX = 0.0 ! ! A11 A(1,5,4) 108.2616 -DE/DX = 0.0 ! ! A12 A(1,5,6) 134.6935 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.0449 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,9) 180.0 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,5,6) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(9,2,3,7) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074310 0.000000 -0.008882 2 6 0 -0.074324 0.000000 1.339843 3 6 0 1.349943 0.000000 1.802092 4 8 0 2.183095 0.000000 0.665505 5 6 0 1.349968 0.000000 -0.471099 6 8 0 1.896830 0.000000 -1.557761 7 8 0 1.896784 0.000000 2.888764 8 1 0 -0.905179 0.000000 -0.715222 9 1 0 -0.905209 0.000000 2.046165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348725 0.000000 3 C 2.303936 1.497401 0.000000 4 O 2.355987 2.355987 1.409246 0.000000 5 C 1.497402 2.303936 2.273192 1.409244 0.000000 6 O 2.506874 3.504506 3.404071 2.241620 1.216508 7 O 3.504506 2.506875 1.216508 2.241619 3.404069 8 H 1.090532 2.216667 3.379710 3.382875 2.268322 9 H 2.216667 1.090532 2.268321 3.382875 3.379711 6 7 8 9 6 O 0.000000 7 O 4.446525 0.000000 8 H 2.925940 4.565053 0.000000 9 H 4.565053 2.925942 2.761387 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674362 -1.300536 0.000000 2 6 0 -0.674363 -1.300536 0.000000 3 6 0 -1.136596 0.123736 0.000000 4 8 0 0.000000 0.956876 0.000000 5 6 0 1.136595 0.123737 0.000000 6 8 0 2.223263 0.670587 0.000000 7 8 0 -2.223262 0.670589 0.000000 8 1 0 1.380694 -2.131412 0.000000 9 1 0 -1.380693 -2.131413 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3998839 2.4787621 1.7867352 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.56144 -1.46443 -1.39467 -1.28146 -0.99107 Alpha occ. eigenvalues -- -0.85098 -0.84153 -0.69442 -0.65604 -0.65402 Alpha occ. eigenvalues -- -0.61330 -0.57420 -0.56930 -0.56433 -0.47707 Alpha occ. eigenvalues -- -0.45212 -0.44339 -0.44185 Alpha virt. eigenvalues -- -0.05950 0.03456 0.03505 0.04416 0.06285 Alpha virt. eigenvalues -- 0.08131 0.11909 0.12556 0.13332 0.17668 Alpha virt. eigenvalues -- 0.20776 0.21024 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153138 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687631 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.252278 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687632 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.223910 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 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 O 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.223909 0.000000 0.000000 8 H 0.000000 0.809182 0.000000 9 H 0.000000 0.000000 0.809183 Mulliken atomic charges: 1 1 C -0.153137 2 C -0.153138 3 C 0.312369 4 O -0.252278 5 C 0.312368 6 O -0.223910 7 O -0.223909 8 H 0.190818 9 H 0.190817 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037680 2 C 0.037680 3 C 0.312369 4 O -0.252278 5 C 0.312368 6 O -0.223910 7 O -0.223909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5772 Z= 0.0000 Tot= 4.5772 N-N= 1.770205108558D+02 E-N=-3.014753388853D+02 KE=-2.375809666473D+01 B after Tr= 2.296940 0.000000 1.257597 Rot= 0.500003 -0.500003 -0.499997 0.499997 Ang= 120.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 O,3,B6,2,A5,1,D4,0 H,1,B7,2,A6,3,D5,0 H,2,B8,1,A7,5,D6,0 Variables: B1=1.34872506 B2=1.49740122 B3=1.40924587 B4=1.4092443 B5=1.2165079 B6=1.21650764 B7=1.09053178 B8=1.09053186 A1=107.98033642 A2=108.26157218 A3=107.51618642 A4=117.04493601 A5=134.69369154 A6=130.36798415 A7=130.36796065 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. 1\1\GINC-CX1-7-36-1\FOpt\RAM1\ZDO\C4H2O3\SCAN-USER-1\20-Mar-2011\0\\# opt am1 geom=connectivity\\[No Title]\\0,1\C,-0.0743096678,0.,-0.00888 18631\C,-0.0743241403,0.,1.3398431972\C,1.3499428069,0.,1.8020921299\O ,2.1830951784,0.,0.6655046745\C,1.3499681975,0.,-0.4710994498\O,1.8968 295583,0.,-1.5577613715\O,1.8967844496,0.,2.888763684\H,-0.9051786276, 0.,-0.7152219581\H,-0.9052086133,0.,2.0461651753\\Version=EM64L-G09Rev B.01\State=1-A'\HF=-0.1218242\RMSD=2.320e-09\RMSF=1.906e-05\Dipole=-1. 8008141,0.,-0.0000149\PG=CS [SG(C4H2O3)]\\@ Cherishing children is the mark of a civilized society. -- Joan Ganz Cooney Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 20 20:25:09 2011.