Entering Link 1 = C:\G03W\l1.exe PID= 2436. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 16-Dec-2010 ****************************************** %chk=maleic_anhydride_opt.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------------------- Maleic anhydride optimisation ----------------------------- 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 1.43814 B5 1.208 B6 1.208 B7 1.1 B8 1.1 A1 109.86973 A2 105.76868 A3 108.72396 A4 127.11532 A5 127.1157 A6 125.06587 A7 125.06516 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) 125.0652 estimate D2E/DX2 ! ! A6 A(3,2,9) 125.0651 estimate D2E/DX2 ! ! A7 A(2,3,4) 105.7687 estimate D2E/DX2 ! ! A8 A(2,3,7) 127.1157 estimate D2E/DX2 ! ! A9 A(4,3,7) 127.1156 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(2,1,5,4) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 180.0 estimate D2E/DX2 ! ! D6 D(8,1,5,4) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D11 D(7,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,1) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 45 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 1.330971 3 6 0 1.392776 0.000000 1.834317 4 8 0 2.230770 0.000000 0.665474 5 6 0 1.392831 0.000000 -0.503325 6 8 0 1.750994 0.000000 -1.657008 7 8 0 1.750917 0.000000 2.988006 8 1 0 -0.900341 0.000000 -0.631970 9 1 0 -0.900349 0.000000 1.962930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330971 0.000000 3 C 2.303159 1.480939 0.000000 4 O 2.327916 2.327922 1.438203 0.000000 5 C 1.480984 2.303176 2.337641 1.438135 0.000000 6 O 2.410737 3.463235 3.509653 2.371520 1.208001 7 O 3.463220 2.410700 1.208001 2.371585 3.509646 8 H 1.100000 2.159572 3.367633 3.389280 2.296778 9 H 2.159565 1.100000 2.296729 3.389292 3.367653 6 7 8 9 6 O 0.000000 7 O 4.645014 0.000000 8 H 2.842584 4.487026 0.000000 9 H 4.487044 2.842533 2.594899 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 -0.665510 -1.215477 0.000000 2 6 0 0.665461 -1.215499 0.000000 3 6 0 1.168829 0.177269 0.000000 4 8 0 0.000000 1.015282 0.000000 5 6 0 -1.168812 0.177362 0.000000 6 8 0 -2.322490 0.535543 0.000000 7 8 0 2.322525 0.535392 0.000000 8 1 0 -1.297494 -2.115809 0.000000 9 1 0 1.297405 -2.115858 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1465130 2.3038398 1.7422017 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.2807975919 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F 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'. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.106D+01 DiagD=T ESCF= 16.521338 Diff= 0.122D+02 RMSDP= 0.283D+00. It= 2 PL= 0.142D+00 DiagD=T ESCF= -1.142495 Diff=-0.177D+02 RMSDP= 0.149D-01. It= 3 PL= 0.637D-01 DiagD=T ESCF= -2.644018 Diff=-0.150D+01 RMSDP= 0.928D-02. It= 4 PL= 0.124D-01 DiagD=F ESCF= -3.044296 Diff=-0.400D+00 RMSDP= 0.121D-02. It= 5 PL= 0.573D-02 DiagD=F ESCF= -2.895793 Diff= 0.149D+00 RMSDP= 0.482D-03. It= 6 PL= 0.346D-02 DiagD=F ESCF= -2.897055 Diff=-0.126D-02 RMSDP= 0.512D-03. It= 7 PL= 0.258D-03 DiagD=F ESCF= -2.897942 Diff=-0.887D-03 RMSDP= 0.325D-04. It= 8 PL= 0.110D-03 DiagD=F ESCF= -2.897492 Diff= 0.451D-03 RMSDP= 0.129D-04. It= 9 PL= 0.548D-04 DiagD=F ESCF= -2.897493 Diff=-0.949D-06 RMSDP= 0.146D-04. It= 10 PL= 0.653D-05 DiagD=F ESCF= -2.897493 Diff=-0.752D-06 RMSDP= 0.110D-05. It= 11 PL= 0.341D-05 DiagD=F ESCF= -2.897493 Diff= 0.386D-06 RMSDP= 0.439D-06. It= 12 PL= 0.207D-05 DiagD=F ESCF= -2.897493 Diff=-0.105D-08 RMSDP= 0.480D-06. It= 13 PL= 0.265D-06 DiagD=F ESCF= -2.897493 Diff=-0.800D-09 RMSDP= 0.363D-07. Energy= -0.106482987699 NIter= 14. Dipole moment= 0.000053 -1.481413 0.000000 ********************************************************************** 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 -- -1.55046 -1.47535 -1.40898 -1.27582 -0.99129 Alpha occ. eigenvalues -- -0.84568 -0.83962 -0.69477 -0.65739 -0.65363 Alpha occ. eigenvalues -- -0.61784 -0.57210 -0.57042 -0.56387 -0.48192 Alpha occ. eigenvalues -- -0.44682 -0.44547 -0.44137 Alpha virt. eigenvalues -- -0.05620 0.03191 0.03301 0.03881 0.06798 Alpha virt. eigenvalues -- 0.08484 0.12531 0.13054 0.13834 0.17252 Alpha virt. eigenvalues -- 0.20282 0.20923 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.184061 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.184091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.653631 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.262246 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.653646 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.216464 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 6.216447 0.000000 0.000000 8 H 0.000000 0.814707 0.000000 9 H 0.000000 0.000000 0.814706 Mulliken atomic charges: 1 1 C -0.184061 2 C -0.184091 3 C 0.346369 4 O -0.262246 5 C 0.346354 6 O -0.216464 7 O -0.216447 8 H 0.185293 9 H 0.185294 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.001232 2 C 0.001203 3 C 0.346369 4 O -0.262246 5 C 0.346354 6 O -0.216464 7 O -0.216447 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025688468 0.000000000 -0.015770093 2 6 -0.025713116 0.000000000 0.015755948 3 6 -0.013699626 0.000000000 -0.034332358 4 8 0.005348390 0.000000000 0.000023392 5 6 -0.013737752 0.000000000 0.034329441 6 8 0.029039739 0.000000000 -0.004384536 7 8 0.029044590 0.000000000 0.004377639 8 1 0.007704156 0.000000000 -0.003644359 9 1 0.007702086 0.000000000 0.003644925 ------------------------------------------------------------------- Cartesian Forces: Max 0.034332358 RMS 0.015456948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038452900 RMS 0.015262462 Search for a local minimum. Step number 1 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 5.17272743D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08441961 RMS(Int)= 0.00458188 Iteration 2 RMS(Cart)= 0.00505894 RMS(Int)= 0.00031600 Iteration 3 RMS(Cart)= 0.00000790 RMS(Int)= 0.00031596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51517 0.02225 0.00000 0.04051 0.04101 2.55618 R2 2.79865 0.01788 0.00000 0.05189 0.05204 2.85070 R3 2.07870 -0.00421 0.00000 -0.01415 -0.01415 2.06455 R4 2.79857 0.01791 0.00000 0.05197 0.05212 2.85069 R5 2.07870 -0.00421 0.00000 -0.01415 -0.01415 2.06455 R6 2.71781 -0.02510 0.00000 -0.06555 -0.06595 2.65186 R7 2.28279 0.01279 0.00000 0.01307 0.01307 2.29586 R8 2.71768 -0.02507 0.00000 -0.06546 -0.06587 2.65182 R9 2.28279 0.01280 0.00000 0.01307 0.01307 2.29586 A1 1.91756 -0.01513 0.00000 -0.04481 -0.04408 1.87348 A2 2.18281 0.01527 0.00000 0.06783 0.06746 2.25028 A3 2.18281 -0.00013 0.00000 -0.02302 -0.02338 2.15943 A4 1.91759 -0.01514 0.00000 -0.04481 -0.04408 1.87350 A5 2.18280 0.01527 0.00000 0.06783 0.06746 2.25026 A6 2.18280 -0.00013 0.00000 -0.02302 -0.02338 2.15942 A7 1.84601 0.01655 0.00000 0.06173 0.06155 1.90756 A8 2.21859 0.02191 0.00000 0.08335 0.08344 2.30203 A9 2.21859 -0.03845 0.00000 -0.14508 -0.14499 2.07360 A10 1.89759 -0.00283 0.00000 -0.03385 -0.03493 1.86266 A11 1.84602 0.01655 0.00000 0.06174 0.06155 1.90758 A12 2.21858 0.02190 0.00000 0.08331 0.08341 2.30199 A13 2.21858 -0.03845 0.00000 -0.14505 -0.14496 2.07362 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.038453 0.000450 NO RMS Force 0.015262 0.000300 NO Maximum Displacement 0.234124 0.001800 NO RMS Displacement 0.085698 0.001200 NO Predicted change in Energy=-1.407688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069934 0.000000 -0.010860 2 6 0 -0.069943 0.000000 1.341815 3 6 0 1.369985 0.000000 1.791523 4 8 0 2.207441 0.000000 0.665500 5 6 0 1.370016 0.000000 -0.460517 6 8 0 1.874837 0.000000 -1.565588 7 8 0 1.874810 0.000000 2.896589 8 1 0 -0.919792 0.000000 -0.697387 9 1 0 -0.919823 0.000000 2.028320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352674 0.000000 3 C 2.306935 1.508520 0.000000 4 O 2.375689 2.375685 1.403303 0.000000 5 C 1.508525 2.306920 2.252040 1.403280 0.000000 6 O 2.489842 3.497880 3.394860 2.255744 1.214918 7 O 3.497897 2.489857 1.214915 2.255748 3.394846 8 H 1.092510 2.209205 3.381974 3.411311 2.302027 9 H 2.209200 1.092513 2.302020 3.411313 3.381963 6 7 8 9 6 O 0.000000 7 O 4.462178 0.000000 8 H 2.926384 4.552632 0.000000 9 H 4.552615 2.926408 2.725707 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 -0.676346 -1.298295 0.000000 2 6 0 0.676329 -1.298295 0.000000 3 6 0 1.126028 0.141636 0.000000 4 8 0 0.000000 0.979084 0.000000 5 6 0 -1.126012 0.141652 0.000000 6 8 0 -2.231087 0.646466 0.000000 7 8 0 2.231091 0.646468 0.000000 8 1 0 -1.362867 -2.148157 0.000000 9 1 0 1.362840 -2.148171 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4171693 2.4726223 1.7848828 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.8919353183 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 5.179710 Diff= 0.843D+00 RMSDP= 0.283D+00. It= 2 PL= 0.483D-01 DiagD=T ESCF= -2.644725 Diff=-0.782D+01 RMSDP= 0.852D-02. It= 3 PL= 0.181D-01 DiagD=F ESCF= -3.210209 Diff=-0.565D+00 RMSDP= 0.451D-02. It= 4 PL= 0.413D-02 DiagD=F ESCF= -3.317667 Diff=-0.107D+00 RMSDP= 0.593D-03. It= 5 PL= 0.184D-02 DiagD=F ESCF= -3.283748 Diff= 0.339D-01 RMSDP= 0.286D-03. It= 6 PL= 0.104D-02 DiagD=F ESCF= -3.284243 Diff=-0.494D-03 RMSDP= 0.318D-03. It= 7 PL= 0.120D-03 DiagD=F ESCF= -3.284637 Diff=-0.395D-03 RMSDP= 0.183D-04. It= 8 PL= 0.633D-04 DiagD=F ESCF= -3.284439 Diff= 0.198D-03 RMSDP= 0.919D-05. It= 9 PL= 0.352D-04 DiagD=F ESCF= -3.284440 Diff=-0.501D-06 RMSDP= 0.108D-04. It= 10 PL= 0.310D-05 DiagD=F ESCF= -3.284440 Diff=-0.444D-06 RMSDP= 0.539D-06. It= 11 PL= 0.183D-05 DiagD=F ESCF= -3.284440 Diff= 0.229D-06 RMSDP= 0.258D-06. It= 12 PL= 0.998D-06 DiagD=F ESCF= -3.284440 Diff=-0.412D-09 RMSDP= 0.281D-06. It= 13 PL= 0.120D-06 DiagD=F ESCF= -3.284440 Diff=-0.316D-09 RMSDP= 0.190D-07. Energy= -0.120703316371 NIter= 14. Dipole moment= 0.000047 -1.726410 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005882047 0.000000000 0.009121757 2 6 0.005874577 0.000000000 -0.009115436 3 6 -0.015697344 0.000000000 0.006626857 4 8 -0.001032159 0.000000000 0.000009336 5 6 -0.015704300 0.000000000 -0.006643849 6 8 0.006315441 0.000000000 -0.001428172 7 8 0.006314031 0.000000000 0.001430026 8 1 0.004023265 0.000000000 -0.001304299 9 1 0.004024442 0.000000000 0.001303780 ------------------------------------------------------------------- Cartesian Forces: Max 0.015704300 RMS 0.005891551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008508277 RMS 0.003799013 Search for a local minimum. Step number 2 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4854923E-03 0.7893323E-02 0.6150670E-01 Update second derivatives using D2CorL and points 1 2 Trust test= 1.01D+00 RLast= 3.09D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.06222924D-04. Quartic linear search produced a step of 0.02780. Iteration 1 RMS(Cart)= 0.01505719 RMS(Int)= 0.00021965 Iteration 2 RMS(Cart)= 0.00023713 RMS(Int)= 0.00001552 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55618 -0.00278 0.00114 -0.00323 -0.00207 2.55412 R2 2.85070 -0.00795 0.00145 -0.01795 -0.01649 2.83421 R3 2.06455 -0.00231 -0.00039 -0.00583 -0.00622 2.05832 R4 2.85069 -0.00795 0.00145 -0.01794 -0.01649 2.83420 R5 2.06455 -0.00231 -0.00039 -0.00583 -0.00623 2.05832 R6 2.65186 0.00212 -0.00183 0.00301 0.00116 2.65302 R7 2.29586 0.00392 0.00036 0.00354 0.00390 2.29976 R8 2.65182 0.00213 -0.00183 0.00304 0.00119 2.65300 R9 2.29586 0.00392 0.00036 0.00354 0.00390 2.29976 A1 1.87348 0.00318 -0.00123 0.00786 0.00667 1.88016 A2 2.25028 0.00207 0.00188 0.01663 0.01849 2.26876 A3 2.15943 -0.00525 -0.00065 -0.02449 -0.02516 2.13427 A4 1.87350 0.00318 -0.00123 0.00785 0.00666 1.88016 A5 2.25026 0.00207 0.00188 0.01664 0.01850 2.26876 A6 2.15942 -0.00524 -0.00065 -0.02449 -0.02515 2.13427 A7 1.90756 -0.00519 0.00171 -0.01542 -0.01372 1.89384 A8 2.30203 0.00850 0.00232 0.03130 0.03363 2.33566 A9 2.07360 -0.00332 -0.00403 -0.01588 -0.01991 2.05369 A10 1.86266 0.00402 -0.00097 0.01514 0.01412 1.87678 A11 1.90758 -0.00519 0.00171 -0.01544 -0.01373 1.89384 A12 2.30199 0.00851 0.00232 0.03132 0.03364 2.33563 A13 2.07362 -0.00332 -0.00403 -0.01588 -0.01991 2.05371 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.008508 0.000450 NO RMS Force 0.003799 0.000300 NO Maximum Displacement 0.041567 0.001800 NO RMS Displacement 0.015063 0.001200 NO Predicted change in Energy=-8.141289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072983 0.000000 -0.010311 2 6 0 -0.072998 0.000000 1.341270 3 6 0 1.355593 0.000000 1.797905 4 8 0 2.185444 0.000000 0.665504 5 6 0 1.355623 0.000000 -0.466907 6 8 0 1.890971 0.000000 -1.559816 7 8 0 1.890940 0.000000 2.890811 8 1 0 -0.907479 0.000000 -0.710317 9 1 0 -0.907514 0.000000 2.041255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351581 0.000000 3 C 2.304446 1.499796 0.000000 4 O 2.357375 2.357376 1.403917 0.000000 5 C 1.499798 2.304444 2.264811 1.403908 0.000000 6 O 2.501615 3.503352 3.400135 2.244719 1.216983 7 O 3.503356 2.501625 1.216980 2.244710 3.400123 8 H 1.089217 2.214807 3.378265 3.385123 2.276154 9 H 2.214806 1.089218 2.276153 3.385126 3.378263 6 7 8 9 6 O 0.000000 7 O 4.450627 0.000000 8 H 2.924546 4.560622 0.000000 9 H 4.560617 2.924566 2.751572 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 0.675790 -1.299295 0.000000 2 6 0 -0.675791 -1.299296 0.000000 3 6 0 -1.132410 0.129301 0.000000 4 8 0 0.000000 0.959139 0.000000 5 6 0 1.132402 0.129305 0.000000 6 8 0 2.225317 0.664641 0.000000 7 8 0 -2.225310 0.664659 0.000000 8 1 0 1.375787 -2.133800 0.000000 9 1 0 -1.375785 -2.133804 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4167658 2.4777569 1.7875254 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0523704740 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.991D+00 DiagD=T ESCF= 88.459466 Diff= 0.841D+02 RMSDP= 0.283D+00. It= 2 PL= 0.148D+00 DiagD=T ESCF= 4.945889 Diff=-0.835D+02 RMSDP= 0.355D-01. It= 3 PL= 0.455D-01 DiagD=T ESCF= -2.367529 Diff=-0.731D+01 RMSDP= 0.150D-01. It= 4 PL= 0.203D-01 DiagD=F ESCF= -3.537370 Diff=-0.117D+01 RMSDP= 0.263D-02. It= 5 PL= 0.102D-01 DiagD=F ESCF= -3.295902 Diff= 0.241D+00 RMSDP= 0.136D-02. It= 6 PL= 0.597D-02 DiagD=F ESCF= -3.307097 Diff=-0.112D-01 RMSDP= 0.154D-02. It= 7 PL= 0.621D-03 DiagD=F ESCF= -3.316615 Diff=-0.952D-02 RMSDP= 0.921D-04. It= 8 PL= 0.312D-03 DiagD=F ESCF= -3.311811 Diff= 0.480D-02 RMSDP= 0.470D-04. It= 9 PL= 0.179D-03 DiagD=F ESCF= -3.311823 Diff=-0.124D-04 RMSDP= 0.544D-04. It= 10 PL= 0.166D-04 DiagD=F ESCF= -3.311834 Diff=-0.108D-04 RMSDP= 0.300D-05. It= 11 PL= 0.938D-05 DiagD=F ESCF= -3.311828 Diff= 0.570D-05 RMSDP= 0.133D-05. It= 12 PL= 0.493D-05 DiagD=F ESCF= -3.311828 Diff=-0.111D-07 RMSDP= 0.135D-05. It= 13 PL= 0.621D-06 DiagD=F ESCF= -3.311828 Diff=-0.737D-08 RMSDP= 0.109D-06. It= 14 PL= 0.292D-06 DiagD=F ESCF= -3.311828 Diff= 0.365D-08 RMSDP= 0.522D-07. Energy= -0.121709838255 NIter= 15. Dipole moment= -0.000030 -1.773252 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001618236 0.000000000 0.005339629 2 6 0.001616359 0.000000000 -0.005337246 3 6 -0.005496155 0.000000000 0.005963343 4 8 0.004968803 0.000000000 0.000001685 5 6 -0.005498586 0.000000000 -0.005971982 6 8 0.001224823 0.000000000 0.001265873 7 8 0.001224411 0.000000000 -0.001260896 8 1 0.000170701 0.000000000 -0.001067415 9 1 0.000171408 0.000000000 0.001067008 ------------------------------------------------------------------- Cartesian Forces: Max 0.005971982 RMS 0.002900284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003716604 RMS 0.001370775 Search for a local minimum. Step number 3 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3815228E-03 0.6469195E-03 0.5897531 Update second derivatives using D2CorL and points 2 3 Trust test= 1.24D+00 RLast= 7.96D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.70014427D-05. Quartic linear search produced a step of 0.31535. Iteration 1 RMS(Cart)= 0.00538823 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00004443 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55412 -0.00235 -0.00065 -0.00538 -0.00603 2.54809 R2 2.83421 -0.00112 -0.00520 0.00180 -0.00340 2.83081 R3 2.05832 0.00056 -0.00196 0.00472 0.00276 2.06108 R4 2.83420 -0.00112 -0.00520 0.00180 -0.00340 2.83080 R5 2.05832 0.00055 -0.00196 0.00472 0.00276 2.06108 R6 2.65302 0.00371 0.00037 0.01378 0.01414 2.66716 R7 2.29976 -0.00059 0.00123 -0.00206 -0.00083 2.29893 R8 2.65300 0.00372 0.00037 0.01378 0.01414 2.66715 R9 2.29976 -0.00060 0.00123 -0.00207 -0.00084 2.29893 A1 1.88016 0.00147 0.00210 0.00309 0.00520 1.88536 A2 2.26876 0.00022 0.00583 0.00138 0.00721 2.27597 A3 2.13427 -0.00169 -0.00793 -0.00447 -0.01240 2.12186 A4 1.88016 0.00147 0.00210 0.00309 0.00519 1.88536 A5 2.26876 0.00022 0.00583 0.00138 0.00721 2.27597 A6 2.13427 -0.00169 -0.00793 -0.00447 -0.01240 2.12186 A7 1.89384 -0.00111 -0.00433 0.00006 -0.00427 1.88957 A8 2.33566 0.00246 0.01060 0.00588 0.01649 2.35215 A9 2.05369 -0.00135 -0.00628 -0.00594 -0.01222 2.04147 A10 1.87678 -0.00071 0.00445 -0.00628 -0.00184 1.87493 A11 1.89384 -0.00111 -0.00433 0.00006 -0.00428 1.88957 A12 2.33563 0.00246 0.01061 0.00590 0.01651 2.35214 A13 2.05371 -0.00135 -0.00628 -0.00596 -0.01223 2.04148 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003717 0.000450 NO RMS Force 0.001371 0.000300 NO Maximum Displacement 0.011567 0.001800 NO RMS Displacement 0.005380 0.001200 NO Predicted change in Energy=-1.589807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074884 0.000000 -0.008715 2 6 0 -0.074899 0.000000 1.339675 3 6 0 1.349591 0.000000 1.803167 4 8 0 2.184913 0.000000 0.665502 5 6 0 1.349617 0.000000 -0.472176 6 8 0 1.897091 0.000000 -1.558566 7 8 0 1.897050 0.000000 2.889566 8 1 0 -0.905427 0.000000 -0.715662 9 1 0 -0.905456 0.000000 2.046604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348390 0.000000 3 C 2.304787 1.497997 0.000000 4 O 2.358231 2.358232 1.411398 0.000000 5 C 1.497999 2.304789 2.275343 1.411393 0.000000 6 O 2.508132 3.505503 3.406025 2.242615 1.216541 7 O 3.505503 2.508135 1.216542 2.242616 3.406023 8 H 1.090677 2.216797 3.380770 3.384939 2.268151 9 H 2.216796 1.090676 2.268149 3.384941 3.380771 6 7 8 9 6 O 0.000000 7 O 4.448132 0.000000 8 H 2.926533 4.566349 0.000000 9 H 4.566347 2.926538 2.762266 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 -0.674196 -1.301252 0.000000 2 6 0 0.674194 -1.301255 0.000000 3 6 0 1.137673 0.123239 0.000000 4 8 0 0.000000 0.958551 0.000000 5 6 0 -1.137670 0.123245 0.000000 6 8 0 -2.224066 0.670709 0.000000 7 8 0 2.224067 0.670708 0.000000 8 1 0 -1.381136 -2.131801 0.000000 9 1 0 1.381130 -2.131806 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3916550 2.4766963 1.7850204 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.9394851246 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.991D+00 DiagD=T ESCF= 89.281736 Diff= 0.849D+02 RMSDP= 0.283D+00. It= 2 PL= 0.154D+00 DiagD=T ESCF= 5.354015 Diff=-0.839D+02 RMSDP= 0.365D-01. It= 3 PL= 0.464D-01 DiagD=T ESCF= -2.332033 Diff=-0.769D+01 RMSDP= 0.154D-01. It= 4 PL= 0.208D-01 DiagD=F ESCF= -3.553487 Diff=-0.122D+01 RMSDP= 0.269D-02. It= 5 PL= 0.105D-01 DiagD=F ESCF= -3.298907 Diff= 0.255D+00 RMSDP= 0.138D-02. It= 6 PL= 0.614D-02 DiagD=F ESCF= -3.310369 Diff=-0.115D-01 RMSDP= 0.156D-02. It= 7 PL= 0.611D-03 DiagD=F ESCF= -3.320066 Diff=-0.970D-02 RMSDP= 0.946D-04. It= 8 PL= 0.323D-03 DiagD=F ESCF= -3.315188 Diff= 0.488D-02 RMSDP= 0.488D-04. It= 9 PL= 0.186D-03 DiagD=F ESCF= -3.315201 Diff=-0.133D-04 RMSDP= 0.572D-04. It= 10 PL= 0.177D-04 DiagD=F ESCF= -3.315213 Diff=-0.118D-04 RMSDP= 0.308D-05. It= 11 PL= 0.945D-05 DiagD=F ESCF= -3.315207 Diff= 0.628D-05 RMSDP= 0.136D-05. It= 12 PL= 0.510D-05 DiagD=F ESCF= -3.315207 Diff=-0.114D-07 RMSDP= 0.135D-05. It= 13 PL= 0.626D-06 DiagD=F ESCF= -3.315207 Diff=-0.737D-08 RMSDP= 0.111D-06. It= 14 PL= 0.287D-06 DiagD=F ESCF= -3.315207 Diff= 0.365D-08 RMSDP= 0.532D-07. Energy= -0.121833995750 NIter= 15. Dipole moment= 0.000006 -1.805606 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727164 0.000000000 -0.000477175 2 6 0.000727267 0.000000000 0.000476870 3 6 0.000909519 0.000000000 -0.001668992 4 8 -0.002781341 0.000000000 0.000002160 5 6 0.000905926 0.000000000 0.001669017 6 8 -0.000306186 0.000000000 0.000410455 7 8 -0.000307593 0.000000000 -0.000412591 8 1 0.000062768 0.000000000 0.000117641 9 1 0.000062477 0.000000000 -0.000117386 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781341 RMS 0.000794198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002073948 RMS 0.000573366 Search for a local minimum. Step number 4 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6775896E-04 0.1556871E-03 0.4352253 Update second derivatives using D2CorL and points 3 4 Trust test= 7.81D-01 RLast= 4.27D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.34366938D-06. Quartic linear search produced a step of -0.17469. Iteration 1 RMS(Cart)= 0.00118473 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54809 -0.00017 0.00105 -0.00100 0.00005 2.54814 R2 2.83081 -0.00092 0.00059 -0.00236 -0.00177 2.82904 R3 2.06108 -0.00012 -0.00048 0.00016 -0.00032 2.06076 R4 2.83080 -0.00091 0.00059 -0.00236 -0.00177 2.82904 R5 2.06108 -0.00012 -0.00048 0.00016 -0.00032 2.06076 R6 2.66716 -0.00207 -0.00247 -0.00192 -0.00438 2.66277 R7 2.29893 -0.00051 0.00014 -0.00052 -0.00038 2.29855 R8 2.66715 -0.00207 -0.00247 -0.00191 -0.00438 2.66277 R9 2.29893 -0.00050 0.00015 -0.00052 -0.00038 2.29855 A1 1.88536 -0.00033 -0.00091 0.00010 -0.00081 1.88454 A2 2.27597 0.00011 -0.00126 0.00103 -0.00023 2.27574 A3 2.12186 0.00021 0.00217 -0.00113 0.00104 2.12290 A4 1.88536 -0.00033 -0.00091 0.00010 -0.00081 1.88454 A5 2.27597 0.00011 -0.00126 0.00103 -0.00023 2.27574 A6 2.12186 0.00021 0.00217 -0.00113 0.00104 2.12290 A7 1.88957 0.00006 0.00075 -0.00046 0.00029 1.88985 A8 2.35215 -0.00013 -0.00288 0.00186 -0.00102 2.35112 A9 2.04147 0.00007 0.00213 -0.00140 0.00073 2.04221 A10 1.87493 0.00053 0.00032 0.00072 0.00105 1.87598 A11 1.88957 0.00006 0.00075 -0.00046 0.00029 1.88985 A12 2.35214 -0.00013 -0.00288 0.00186 -0.00102 2.35112 A13 2.04148 0.00007 0.00214 -0.00140 0.00073 2.04221 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002074 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.003591 0.001800 NO RMS Displacement 0.001185 0.001200 YES Predicted change in Energy=-1.182588D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074303 0.000000 -0.008728 2 6 0 -0.074317 0.000000 1.339688 3 6 0 1.349660 0.000000 1.801735 4 8 0 2.183013 0.000000 0.665503 5 6 0 1.349684 0.000000 -0.470744 6 8 0 1.896842 0.000000 -1.557071 7 8 0 1.896801 0.000000 2.888070 8 1 0 -0.904877 0.000000 -0.715377 9 1 0 -0.904906 0.000000 2.046320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348416 0.000000 3 C 2.303355 1.497063 0.000000 4 O 2.355857 2.355858 1.409078 0.000000 5 C 1.497064 2.303355 2.272479 1.409076 0.000000 6 O 2.506548 3.503810 3.403085 2.240922 1.216342 7 O 3.503811 2.506550 1.216342 2.240919 3.403082 8 H 1.090507 2.216556 3.379170 3.382587 2.267795 9 H 2.216556 1.090507 2.267793 3.382587 3.379170 6 7 8 9 6 O 0.000000 7 O 4.445141 0.000000 8 H 2.925419 4.564453 0.000000 9 H 4.564451 2.925424 2.761697 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 0.674208 -1.300467 0.000000 2 6 0 -0.674208 -1.300466 0.000000 3 6 0 -1.136240 0.123515 0.000000 4 8 0 0.000000 0.956857 0.000000 5 6 0 1.136239 0.123517 0.000000 6 8 0 2.222571 0.670663 0.000000 7 8 0 -2.222570 0.670668 0.000000 8 1 0 1.380848 -2.131047 0.000000 9 1 0 -1.380848 -2.131048 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4003693 2.4802463 1.7875442 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0360993464 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.996D+00 DiagD=T ESCF= 89.580443 Diff= 0.852D+02 RMSDP= 0.283D+00. It= 2 PL= 0.157D+00 DiagD=T ESCF= 5.473145 Diff=-0.841D+02 RMSDP= 0.367D-01. It= 3 PL= 0.467D-01 DiagD=T ESCF= -2.317329 Diff=-0.779D+01 RMSDP= 0.156D-01. It= 4 PL= 0.208D-01 DiagD=F ESCF= -3.560362 Diff=-0.124D+01 RMSDP= 0.271D-02. It= 5 PL= 0.105D-01 DiagD=F ESCF= -3.299083 Diff= 0.261D+00 RMSDP= 0.139D-02. It= 6 PL= 0.613D-02 DiagD=F ESCF= -3.310616 Diff=-0.115D-01 RMSDP= 0.157D-02. It= 7 PL= 0.605D-03 DiagD=F ESCF= -3.320344 Diff=-0.973D-02 RMSDP= 0.952D-04. It= 8 PL= 0.327D-03 DiagD=F ESCF= -3.315461 Diff= 0.488D-02 RMSDP= 0.493D-04. It= 9 PL= 0.188D-03 DiagD=F ESCF= -3.315474 Diff=-0.135D-04 RMSDP= 0.580D-04. It= 10 PL= 0.178D-04 DiagD=F ESCF= -3.315486 Diff=-0.121D-04 RMSDP= 0.308D-05. It= 11 PL= 0.921D-05 DiagD=F ESCF= -3.315480 Diff= 0.647D-05 RMSDP= 0.134D-05. It= 12 PL= 0.509D-05 DiagD=F ESCF= -3.315480 Diff=-0.112D-07 RMSDP= 0.133D-05. It= 13 PL= 0.619D-06 DiagD=F ESCF= -3.315480 Diff=-0.711D-08 RMSDP= 0.109D-06. It= 14 PL= 0.285D-06 DiagD=F ESCF= -3.315480 Diff= 0.351D-08 RMSDP= 0.526D-07. Energy= -0.121844026957 NIter= 15. Dipole moment= -0.000006 -1.801429 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000278050 0.000000000 -0.000352521 2 6 -0.000278541 0.000000000 0.000352754 3 6 0.000113842 0.000000000 0.000092215 4 8 0.000123091 0.000000000 0.000000314 5 6 0.000112666 0.000000000 -0.000093467 6 8 0.000121339 0.000000000 -0.000370563 7 8 0.000120997 0.000000000 0.000371235 8 1 -0.000017656 0.000000000 0.000014658 9 1 -0.000017689 0.000000000 -0.000014625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000371235 RMS 0.000168567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000467898 RMS 0.000168426 Search for a local minimum. Step number 5 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3649964E-05 0.7277079E-05 0.5015699 Update second derivatives using D2CorL and points 4 5 Trust test= 8.48D-01 RLast= 7.29D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.68092657D-07. Quartic linear search produced a step of -0.13538. Iteration 1 RMS(Cart)= 0.00034839 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54814 0.00047 -0.00001 0.00064 0.00063 2.54877 R2 2.82904 0.00032 0.00024 0.00040 0.00064 2.82968 R3 2.06076 0.00000 0.00004 -0.00006 -0.00002 2.06074 R4 2.82904 0.00032 0.00024 0.00040 0.00064 2.82967 R5 2.06076 0.00000 0.00004 -0.00006 -0.00002 2.06074 R6 2.66277 0.00031 0.00059 -0.00031 0.00028 2.66305 R7 2.29855 0.00039 0.00005 0.00022 0.00027 2.29882 R8 2.66277 0.00031 0.00059 -0.00031 0.00028 2.66305 R9 2.29855 0.00039 0.00005 0.00022 0.00027 2.29882 A1 1.88454 0.00002 0.00011 -0.00007 0.00004 1.88458 A2 2.27574 -0.00003 0.00003 -0.00025 -0.00022 2.27552 A3 2.12290 0.00001 -0.00014 0.00032 0.00018 2.12308 A4 1.88454 0.00002 0.00011 -0.00007 0.00004 1.88458 A5 2.27574 -0.00003 0.00003 -0.00025 -0.00022 2.27552 A6 2.12290 0.00001 -0.00014 0.00032 0.00018 2.12308 A7 1.88985 -0.00010 -0.00004 -0.00025 -0.00029 1.88956 A8 2.35112 -0.00002 0.00014 -0.00034 -0.00020 2.35092 A9 2.04221 0.00012 -0.00010 0.00060 0.00050 2.04270 A10 1.87598 0.00017 -0.00014 0.00065 0.00050 1.87649 A11 1.88985 -0.00010 -0.00004 -0.00025 -0.00029 1.88956 A12 2.35112 -0.00002 0.00014 -0.00034 -0.00020 2.35092 A13 2.04221 0.00012 -0.00010 0.00059 0.00049 2.04271 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.001117 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-6.897792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074371 0.000000 -0.008896 2 6 0 -0.074385 0.000000 1.339856 3 6 0 1.349894 0.000000 1.802064 4 8 0 2.183048 0.000000 0.665503 5 6 0 1.349918 0.000000 -0.471074 6 8 0 1.896877 0.000000 -1.557662 7 8 0 1.896834 0.000000 2.888661 8 1 0 -0.905094 0.000000 -0.715351 9 1 0 -0.905123 0.000000 2.046294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348752 0.000000 3 C 2.303933 1.497399 0.000000 4 O 2.356003 2.356004 1.409226 0.000000 5 C 1.497400 2.303933 2.273138 1.409224 0.000000 6 O 2.506889 3.504494 3.403961 2.241507 1.216486 7 O 3.504495 2.506891 1.216485 2.241506 3.403959 8 H 1.090496 2.216744 3.379697 3.382806 2.268204 9 H 2.216744 1.090496 2.268204 3.382807 3.379697 6 7 8 9 6 O 0.000000 7 O 4.446323 0.000000 8 H 2.925838 4.565053 0.000000 9 H 4.565052 2.925841 2.761646 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 0.674376 -1.300582 0.000000 2 6 0 -0.674376 -1.300582 0.000000 3 6 0 -1.136570 0.123701 0.000000 4 8 0 0.000000 0.956844 0.000000 5 6 0 1.136568 0.123703 0.000000 6 8 0 2.223162 0.670651 0.000000 7 8 0 -2.223161 0.670653 0.000000 8 1 0 1.380823 -2.131312 0.000000 9 1 0 -1.380823 -2.131313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3995963 2.4789409 1.7868057 Standard basis: VSTO-3G (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 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 90 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 139.0124766381 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: 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') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) O: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.102D+01 DiagD=T ESCF= 4.853403 Diff= 0.517D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.730071 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253447 Diff=-0.523D+00 RMSDP= 0.416D-02. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.345747 Diff=-0.923D-01 RMSDP= 0.468D-03. It= 5 PL= 0.159D-02 DiagD=F ESCF= -3.315190 Diff= 0.306D-01 RMSDP= 0.194D-03. It= 6 PL= 0.826D-03 DiagD=F ESCF= -3.315426 Diff=-0.236D-03 RMSDP= 0.185D-03. It= 7 PL= 0.470D-04 DiagD=F ESCF= -3.315562 Diff=-0.136D-03 RMSDP= 0.101D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= -3.315496 Diff= 0.655D-04 RMSDP= 0.462D-05. It= 9 PL= 0.133D-04 DiagD=F ESCF= -3.315496 Diff=-0.121D-06 RMSDP= 0.501D-05. It= 10 PL= 0.210D-05 DiagD=F ESCF= -3.315496 Diff=-0.891D-07 RMSDP= 0.304D-06. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315496 Diff= 0.453D-07 RMSDP= 0.139D-06. It= 12 PL= 0.577D-06 DiagD=F ESCF= -3.315496 Diff=-0.122D-09 RMSDP= 0.153D-06. It= 13 PL= 0.563D-07 DiagD=F ESCF= -3.315496 Diff=-0.773D-10 RMSDP= 0.118D-07. Energy= -0.121844632753 NIter= 14. Dipole moment= -0.000004 -1.801098 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000994 0.000000000 0.000080731 2 6 0.000000622 0.000000000 -0.000080551 3 6 -0.000032144 0.000000000 0.000005707 4 8 0.000064419 0.000000000 0.000000298 5 6 -0.000032975 0.000000000 -0.000006599 6 8 -0.000005957 0.000000000 0.000042254 7 8 -0.000006163 0.000000000 -0.000041820 8 1 0.000005587 0.000000000 0.000013110 9 1 0.000005617 0.000000000 -0.000013130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080731 RMS 0.000029420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104326 RMS 0.000024393 Search for a local minimum. Step number 6 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1674207E-06 0.2503809E-06 0.6686638 Update second derivatives using D2CorL and points 5 6 Trust test= 8.78D-01 RLast= 1.64D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 3.24469310D-09. Quartic linear search produced a step of -0.10773. Iteration 1 RMS(Cart)= 0.00005503 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54877 -0.00010 -0.00007 -0.00007 -0.00014 2.54863 R2 2.82968 -0.00001 -0.00007 0.00005 -0.00002 2.82966 R3 2.06074 -0.00001 0.00000 -0.00003 -0.00003 2.06071 R4 2.82967 -0.00001 -0.00007 0.00005 -0.00002 2.82966 R5 2.06074 -0.00001 0.00000 -0.00003 -0.00003 2.06071 R6 2.66305 0.00000 -0.00003 0.00007 0.00004 2.66309 R7 2.29882 -0.00004 -0.00003 0.00001 -0.00002 2.29880 R8 2.66305 0.00000 -0.00003 0.00007 0.00004 2.66309 R9 2.29882 -0.00004 -0.00003 0.00001 -0.00002 2.29880 A1 1.88458 0.00000 0.00000 0.00001 0.00000 1.88459 A2 2.27552 -0.00001 0.00002 -0.00005 -0.00002 2.27550 A3 2.12308 0.00000 -0.00002 0.00004 0.00002 2.12310 A4 1.88458 0.00000 0.00000 0.00001 0.00000 1.88459 A5 2.27552 -0.00001 0.00002 -0.00005 -0.00002 2.27550 A6 2.12308 0.00000 -0.00002 0.00004 0.00002 2.12310 A7 1.88956 0.00002 0.00003 0.00003 0.00007 1.88963 A8 2.35092 0.00000 0.00002 0.00001 0.00003 2.35095 A9 2.04270 -0.00003 -0.00005 -0.00004 -0.00010 2.04261 A10 1.87649 -0.00006 -0.00005 -0.00008 -0.00013 1.87635 A11 1.88956 0.00002 0.00003 0.00003 0.00007 1.88963 A12 2.35092 0.00000 0.00002 0.00001 0.00003 2.35095 A13 2.04271 -0.00003 -0.00005 -0.00005 -0.00010 2.04261 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-1.737586D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3488 -DE/DX = -0.0001 ! ! 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) 107.9787 -DE/DX = 0.0 ! ! A2 A(2,1,8) 130.3776 -DE/DX = 0.0 ! ! A3 A(5,1,8) 121.6437 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.9787 -DE/DX = 0.0 ! ! A5 A(1,2,9) 130.3776 -DE/DX = 0.0 ! ! A6 A(3,2,9) 121.6437 -DE/DX = 0.0 ! ! A7 A(2,3,4) 108.2639 -DE/DX = 0.0 ! ! A8 A(2,3,7) 134.6978 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.0383 -DE/DX = 0.0 ! ! A10 A(3,4,5) 107.5148 -DE/DX = -0.0001 ! ! A11 A(1,5,4) 108.2639 -DE/DX = 0.0 ! ! A12 A(1,5,6) 134.6976 -DE/DX = 0.0 ! ! A13 A(4,5,6) 117.0385 -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(2,1,5,4) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 180.0 -DE/DX = 0.0 ! ! D6 D(8,1,5,4) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 180.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D11 D(7,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,1) 0.0 -DE/DX = 0.0 ! ! D13 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 -0.074371 0.000000 -0.008896 2 6 0 -0.074385 0.000000 1.339856 3 6 0 1.349894 0.000000 1.802064 4 8 0 2.183048 0.000000 0.665503 5 6 0 1.349918 0.000000 -0.471074 6 8 0 1.896877 0.000000 -1.557662 7 8 0 1.896834 0.000000 2.888661 8 1 0 -0.905094 0.000000 -0.715351 9 1 0 -0.905123 0.000000 2.046294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348752 0.000000 3 C 2.303933 1.497399 0.000000 4 O 2.356003 2.356004 1.409226 0.000000 5 C 1.497400 2.303933 2.273138 1.409224 0.000000 6 O 2.506889 3.504494 3.403961 2.241507 1.216486 7 O 3.504495 2.506891 1.216485 2.241506 3.403959 8 H 1.090496 2.216744 3.379697 3.382806 2.268204 9 H 2.216744 1.090496 2.268204 3.382807 3.379697 6 7 8 9 6 O 0.000000 7 O 4.446323 0.000000 8 H 2.925838 4.565053 0.000000 9 H 4.565052 2.925841 2.761646 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(C4H2O3)] Deg. of freedom 15 Full point group CS 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 0.674376 -1.300582 0.000000 2 6 0 -0.674376 -1.300582 0.000000 3 6 0 -1.136570 0.123701 0.000000 4 8 0 0.000000 0.956844 0.000000 5 6 0 1.136568 0.123703 0.000000 6 8 0 2.223162 0.670651 0.000000 7 8 0 -2.223161 0.670653 0.000000 8 1 0 1.380823 -2.131312 0.000000 9 1 0 -1.380823 -2.131313 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3995963 2.4789409 1.7868057 ********************************************************************** 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 -- -1.56165 -1.46447 -1.39456 -1.28142 -0.99107 Alpha occ. eigenvalues -- -0.85090 -0.84149 -0.69443 -0.65610 -0.65404 Alpha occ. eigenvalues -- -0.61330 -0.57419 -0.56930 -0.56433 -0.47702 Alpha occ. eigenvalues -- -0.45214 -0.44345 -0.44183 Alpha virt. eigenvalues -- -0.05950 0.03455 0.03505 0.04416 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11907 0.12557 0.13331 0.17668 Alpha virt. eigenvalues -- 0.20775 0.21030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153128 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153129 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.687679 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.252296 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.687679 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.223873 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 6.223872 0.000000 0.000000 8 H 0.000000 0.809171 0.000000 9 H 0.000000 0.000000 0.809171 Mulliken atomic charges: 1 1 C -0.153128 2 C -0.153129 3 C 0.312321 4 O -0.252296 5 C 0.312321 6 O -0.223873 7 O -0.223872 8 H 0.190829 9 H 0.190829 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.037700 2 C 0.037700 3 C 0.312321 4 O -0.252296 5 C 0.312321 6 O -0.223873 7 O -0.223872 8 H 0.000000 9 H 0.000000 Sum of Mulliken charges= 0.00000 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=1.34875182 B2=1.49739939 B3=1.40922563 B4=1.40922406 B5=1.21648558 B6=1.21648533 B7=1.09049567 B8=1.09049577 A1=107.97874495 A2=108.26387915 A3=107.51475414 A4=117.0385084 A5=134.69782068 A6=130.37758461 A7=130.37755995 D1=0. D2=0. D3=180. D4=180. D5=180. D6=180. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H2O3|PCUSER|16-Dec-2010|0||# opt am1 geom =connectivity||Maleic anhydride optimisation||0,1|C,-0.0743709335,0.,- 0.008895785|C,-0.0743847117,0.,1.3398560303|C,1.3498935735,0.,1.802064 104|O,2.1830475895,0.,0.6655029443|C,1.3499177708,0.,-0.4710740031|O,1 .8968768449,0.,-1.5576617583|O,1.8968342388,0.,2.8886608432|H,-0.90509 43854,0.,-0.7153512709|H,-0.9051229775,0.,2.0462942511||Version=IA32W- G03RevE.01|State=1-A'|HF=-0.1218446|RMSD=0.000e+000|RMSF=2.942e-005|Th ermal=0.|Dipole=-1.8010979,0.,-0.0000139|PG=CS [SG(C4H2O3)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 16 09:54:52 2010.