Entering Link 1 = C:\G03W\l1.exe PID= 624. 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 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Part C\malelic_anhydride_geoOpt.chk --------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.64028 0.55639 2.18242 C -2.74477 0.15026 1.00657 H -3.07042 -0.24933 0.06892 C -1.4855 0.37287 1.37526 H -0.61003 0.18561 0.78927 C -1.52252 0.93076 2.80245 O -4.87971 0.34517 2.2351 O -0.50344 1.11879 3.51638 O -2.87907 1.211 3.22693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5328 estimate D2E/DX2 ! ! R2 R(1,7) 1.2584 estimate D2E/DX2 ! ! R3 R(1,9) 1.4488 estimate D2E/DX2 ! ! R4 R(2,3) 1.07 estimate D2E/DX2 ! ! R5 R(2,4) 1.3309 estimate D2E/DX2 ! ! R6 R(4,5) 1.07 estimate D2E/DX2 ! ! R7 R(4,6) 1.5328 estimate D2E/DX2 ! ! R8 R(6,8) 1.2584 estimate D2E/DX2 ! ! R9 R(6,9) 1.4488 estimate D2E/DX2 ! ! A1 A(2,1,7) 124.2679 estimate D2E/DX2 ! ! A2 A(2,1,9) 111.4582 estimate D2E/DX2 ! ! A3 A(7,1,9) 124.2738 estimate D2E/DX2 ! ! A4 A(1,2,3) 126.3972 estimate D2E/DX2 ! ! A5 A(1,2,4) 107.2152 estimate D2E/DX2 ! ! A6 A(3,2,4) 126.3835 estimate D2E/DX2 ! ! A7 A(2,4,5) 126.3835 estimate D2E/DX2 ! ! A8 A(2,4,6) 107.2152 estimate D2E/DX2 ! ! A9 A(5,4,6) 126.3972 estimate D2E/DX2 ! ! A10 A(4,6,8) 124.2679 estimate D2E/DX2 ! ! A11 A(4,6,9) 111.4582 estimate D2E/DX2 ! ! A12 A(8,6,9) 124.2738 estimate D2E/DX2 ! ! A13 A(1,9,6) 101.1473 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 7.2674 estimate D2E/DX2 ! ! D2 D(7,1,2,4) -172.0267 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -172.8804 estimate D2E/DX2 ! ! D4 D(2,1,9,6) -11.8171 estimate D2E/DX2 ! ! D5 D(7,1,9,6) 168.0351 estimate D2E/DX2 ! ! D6 D(1,2,4,5) 179.2941 estimate D2E/DX2 ! ! D7 D(1,2,4,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(2,4,6,8) 172.0267 estimate D2E/DX2 ! ! D10 D(2,4,6,9) -7.8256 estimate D2E/DX2 ! ! D11 D(5,4,6,8) -7.2674 estimate D2E/DX2 ! ! D12 D(4,6,9,1) 11.8171 estimate D2E/DX2 ! ! D13 D(8,6,9,1) -168.0351 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 -3.640281 0.556389 2.182421 2 6 0 -2.744775 0.150262 1.006571 3 1 0 -3.070418 -0.249329 0.068924 4 6 0 -1.485497 0.372873 1.375260 5 1 0 -0.610025 0.185610 0.789272 6 6 0 -1.522519 0.930758 2.802455 7 8 0 -4.879709 0.345170 2.235105 8 8 0 -0.503439 1.118790 3.516380 9 8 0 -2.879074 1.211000 3.226933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532805 0.000000 3 H 2.332551 1.070000 0.000000 4 C 2.308307 1.330890 2.146072 0.000000 5 H 3.355710 2.146072 2.600309 1.070000 0.000000 6 C 2.238193 2.308307 3.355710 1.532805 2.332551 7 O 1.258400 2.470876 2.884320 3.501539 4.510664 8 O 3.454783 3.501539 4.510664 2.470876 2.884320 9 O 1.448778 2.464388 3.484566 2.464388 3.484566 6 7 8 9 6 C 0.000000 7 O 3.454783 0.000000 8 O 1.258400 4.625137 0.000000 9 O 1.448778 2.394979 2.394979 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081530 -0.162641 -1.119097 2 6 0 0.447826 1.202450 -0.665445 3 1 0 0.769141 2.001700 -1.300154 4 6 0 0.447826 1.202450 0.665445 5 1 0 0.769141 2.001700 1.300154 6 6 0 -0.081530 -0.162641 1.119097 7 8 0 -0.081530 -0.561634 -2.312569 8 8 0 -0.081530 -0.561634 2.312569 9 8 0 -0.578670 -0.936871 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3897424 2.3360299 1.7242743 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 136.1069637449 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 0.107D+01 DiagD=T ESCF= 17.776926 Diff= 0.134D+02 RMSDP= 0.283D+00. It= 2 PL= 0.114D+00 DiagD=T ESCF= -0.875042 Diff=-0.187D+02 RMSDP= 0.150D-01. It= 3 PL= 0.413D-01 DiagD=T ESCF= -2.324285 Diff=-0.145D+01 RMSDP= 0.840D-02. It= 4 PL= 0.897D-02 DiagD=F ESCF= -2.662533 Diff=-0.338D+00 RMSDP= 0.128D-02. It= 5 PL= 0.393D-02 DiagD=F ESCF= -2.556225 Diff= 0.106D+00 RMSDP= 0.514D-03. It= 6 PL= 0.239D-02 DiagD=F ESCF= -2.557684 Diff=-0.146D-02 RMSDP= 0.500D-03. It= 7 PL= 0.237D-03 DiagD=F ESCF= -2.558583 Diff=-0.899D-03 RMSDP= 0.319D-04. It= 8 PL= 0.135D-03 DiagD=F ESCF= -2.558161 Diff= 0.422D-03 RMSDP= 0.143D-04. It= 9 PL= 0.699D-04 DiagD=F ESCF= -2.558162 Diff=-0.106D-05 RMSDP= 0.176D-04. It= 10 PL= 0.930D-05 DiagD=F ESCF= -2.558163 Diff=-0.104D-05 RMSDP= 0.144D-05. It= 11 PL= 0.464D-05 DiagD=F ESCF= -2.558163 Diff= 0.533D-06 RMSDP= 0.822D-06. It= 12 PL= 0.301D-05 DiagD=F ESCF= -2.558163 Diff=-0.326D-08 RMSDP= 0.165D-05. It= 13 PL= 0.367D-06 DiagD=F ESCF= -2.558163 Diff=-0.783D-08 RMSDP= 0.936D-07. Energy= -0.094012592570 NIter= 14. Dipole moment= 0.502858 1.491647 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 -- -1.52683 -1.42772 -1.37515 -1.28918 -0.96816 Alpha occ. eigenvalues -- -0.85693 -0.83356 -0.69217 -0.65119 -0.64247 Alpha occ. eigenvalues -- -0.60764 -0.58015 -0.56631 -0.54659 -0.48325 Alpha occ. eigenvalues -- -0.44843 -0.44574 -0.44147 Alpha virt. eigenvalues -- -0.05721 0.01560 0.02555 0.02683 0.04971 Alpha virt. eigenvalues -- 0.08043 0.12437 0.12602 0.13902 0.15759 Alpha virt. eigenvalues -- 0.19559 0.19905 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.701971 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.152920 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809398 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.152920 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809398 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.701971 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.239158 0.000000 0.000000 8 O 0.000000 6.239158 0.000000 9 O 0.000000 0.000000 6.193104 Mulliken atomic charges: 1 1 C 0.298029 2 C -0.152920 3 H 0.190602 4 C -0.152920 5 H 0.190602 6 C 0.298029 7 O -0.239158 8 O -0.239158 9 O -0.193104 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.298029 2 C 0.037681 3 H 0.000000 4 C 0.037681 5 H 0.000000 6 C 0.298029 7 O -0.239158 8 O -0.239158 9 O -0.193104 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.066201189 -0.010390557 -0.013476562 2 6 -0.015216346 0.012147464 0.033611526 3 1 -0.014926148 -0.004695091 -0.009489487 4 6 -0.009435969 0.013169296 0.035303893 5 1 0.018260887 0.001171585 0.000226946 6 6 0.062689850 0.012394307 0.024259896 7 8 0.084425615 0.024205799 0.014847788 8 8 -0.082189123 -0.005247715 -0.033933338 9 8 0.022592423 -0.042755088 -0.051350662 ------------------------------------------------------------------- Cartesian Forces: Max 0.084425615 RMS 0.035420867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086594042 RMS 0.027395581 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= 1.09498851D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08694882 RMS(Int)= 0.01869738 Iteration 2 RMS(Cart)= 0.01325479 RMS(Int)= 0.00901669 Iteration 3 RMS(Cart)= 0.00038268 RMS(Int)= 0.00900792 Iteration 4 RMS(Cart)= 0.00000526 RMS(Int)= 0.00900792 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00900792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89658 -0.02986 0.00000 -0.09881 -0.09888 2.79770 R2 2.37803 -0.08659 0.00000 -0.10634 -0.10634 2.27169 R3 2.73779 -0.04313 0.00000 -0.10931 -0.10947 2.62833 R4 2.02201 0.01461 0.00000 0.03815 0.03815 2.06016 R5 2.51502 0.02778 0.00000 0.04570 0.04591 2.56093 R6 2.02201 0.01461 0.00000 0.03815 0.03815 2.06016 R7 2.89658 -0.02988 0.00000 -0.09885 -0.09888 2.79770 R8 2.37803 -0.08659 0.00000 -0.10633 -0.10634 2.27169 R9 2.73779 -0.04324 0.00000 -0.10938 -0.10947 2.62833 A1 2.16888 0.03075 0.00000 0.10959 0.10095 2.26984 A2 1.94531 -0.01191 0.00000 -0.03854 -0.05291 1.89240 A3 2.16899 -0.01885 0.00000 -0.07164 -0.07339 2.09560 A4 2.20605 -0.00931 0.00000 -0.06582 -0.06316 2.14288 A5 1.87126 -0.00363 0.00000 0.01222 0.00593 1.87719 A6 2.20581 0.01299 0.00000 0.05424 0.05698 2.26278 A7 2.20581 0.01297 0.00000 0.05415 0.05698 2.26278 A8 1.87126 -0.00366 0.00000 0.01212 0.00593 1.87719 A9 2.20605 -0.00931 0.00000 -0.06589 -0.06316 2.14288 A10 2.16888 0.03077 0.00000 0.10962 0.10095 2.26984 A11 1.94531 -0.01194 0.00000 -0.03862 -0.05291 1.89240 A12 2.16899 -0.01883 0.00000 -0.07160 -0.07339 2.09560 A13 1.76535 0.03257 0.00000 0.12853 0.11696 1.88231 D1 0.12684 0.00128 0.00000 0.09633 0.09759 0.22443 D2 -3.00243 -0.00238 0.00000 0.04103 0.06014 -2.94229 D3 -3.01733 -0.00275 0.00000 -0.14832 -0.14533 3.12052 D4 -0.20625 0.00423 0.00000 0.29205 0.28111 0.07486 D5 2.93277 0.00028 0.00000 0.04769 0.06702 2.99979 D6 3.12927 0.00185 0.00000 0.03431 0.03977 -3.11415 D7 0.00000 0.00110 0.00000 0.00227 0.00000 0.00000 D8 0.00000 -0.00161 0.00000 -0.01989 0.00000 0.00000 D9 3.00243 0.00105 0.00000 -0.05045 -0.06014 2.94229 D10 -0.13658 0.00446 0.00000 0.19960 0.18279 0.04621 D11 -0.12684 0.00009 0.00000 -0.08358 -0.09759 -0.22443 D12 0.20625 -0.00356 0.00000 -0.29066 -0.28111 -0.07486 D13 -2.93277 -0.00023 0.00000 -0.04091 -0.06702 -2.99979 Item Value Threshold Converged? Maximum Force 0.086594 0.000450 NO RMS Force 0.027396 0.000300 NO Maximum Displacement 0.350561 0.001800 NO RMS Displacement 0.096182 0.001200 NO Predicted change in Energy=-3.005942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.634797 0.592346 2.123776 2 6 0 -2.759726 0.147078 1.015711 3 1 0 -3.149896 -0.257304 0.081497 4 6 0 -1.477461 0.373752 1.391130 5 1 0 -0.551260 0.202073 0.842321 6 6 0 -1.507492 0.968402 2.746605 7 8 0 -4.810483 0.414337 2.300370 8 8 0 -0.614274 1.156127 3.528928 9 8 0 -2.830322 1.025492 3.172427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480480 0.000000 3 H 2.264495 1.090190 0.000000 4 C 2.288810 1.355184 2.215944 0.000000 5 H 3.361941 2.215944 2.746414 1.090190 0.000000 6 C 2.248280 2.288810 3.361941 1.480480 2.264495 7 O 1.202127 2.434622 2.851675 3.455054 4.506878 8 O 3.378737 3.455054 4.506878 2.434622 2.851675 9 O 1.390850 2.329811 3.361776 2.329811 3.361776 6 7 8 9 6 C 0.000000 7 O 3.378737 0.000000 8 O 1.202127 4.434837 0.000000 9 O 1.390850 2.248339 2.248339 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116876 -0.114439 1.124140 2 6 0 -0.397579 1.200001 0.677592 3 1 0 -0.681954 1.989789 1.373207 4 6 0 -0.397579 1.200001 -0.677592 5 1 0 -0.681954 1.989789 -1.373207 6 6 0 0.116876 -0.114439 -1.124140 7 8 0 0.116876 -0.614290 2.217419 8 8 0 0.116876 -0.614290 -2.217419 9 8 0 0.357791 -0.897212 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7232671 2.4914696 1.8231131 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 140.3286748335 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 0.974D+00 DiagD=T ESCF= 92.259814 Diff= 0.879D+02 RMSDP= 0.283D+00. It= 2 PL= 0.139D+00 DiagD=T ESCF= 6.998576 Diff=-0.853D+02 RMSDP= 0.384D-01. It= 3 PL= 0.473D-01 DiagD=T ESCF= -1.461609 Diff=-0.846D+01 RMSDP= 0.201D-01. It= 4 PL= 0.246D-01 DiagD=F ESCF= -3.350369 Diff=-0.189D+01 RMSDP= 0.476D-02. It= 5 PL= 0.126D-01 DiagD=F ESCF= -3.037280 Diff= 0.313D+00 RMSDP= 0.264D-02. It= 6 PL= 0.817D-02 DiagD=F ESCF= -3.073619 Diff=-0.363D-01 RMSDP= 0.376D-02. It= 7 PL= 0.107D-02 DiagD=F ESCF= -3.119643 Diff=-0.460D-01 RMSDP= 0.287D-03. It= 8 PL= 0.569D-03 DiagD=F ESCF= -3.093099 Diff= 0.265D-01 RMSDP= 0.181D-03. It= 9 PL= 0.328D-03 DiagD=F ESCF= -3.093254 Diff=-0.155D-03 RMSDP= 0.309D-03. It= 10 PL= 0.140D-03 DiagD=F ESCF= -3.093534 Diff=-0.280D-03 RMSDP= 0.251D-04. It= 11 PL= 0.660D-04 DiagD=F ESCF= -3.093370 Diff= 0.164D-03 RMSDP= 0.152D-04. It= 12 PL= 0.493D-04 DiagD=F ESCF= -3.093371 Diff=-0.114D-05 RMSDP= 0.254D-04. It= 13 PL= 0.839D-05 DiagD=F ESCF= -3.093373 Diff=-0.196D-05 RMSDP= 0.237D-05. It= 14 PL= 0.501D-05 DiagD=F ESCF= -3.093372 Diff= 0.110D-05 RMSDP= 0.149D-05. It= 15 PL= 0.336D-05 DiagD=F ESCF= -3.093372 Diff=-0.105D-07 RMSDP= 0.279D-05. It= 16 PL= 0.822D-06 DiagD=F ESCF= -3.093372 Diff=-0.223D-07 RMSDP= 0.183D-06. It= 17 PL= 0.382D-06 DiagD=F ESCF= -3.093372 Diff= 0.139D-07 RMSDP= 0.988D-07. Energy= -0.113681558918 NIter= 18. Dipole moment= -0.345715 1.608589 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012790667 -0.023441263 -0.009750861 2 6 0.020327371 0.005213039 -0.018140875 3 1 -0.000861576 -0.001741893 0.000828235 4 6 -0.008209978 0.000168316 -0.026495982 5 1 0.000798295 -0.001448467 0.001314210 6 6 0.002419790 -0.025274587 -0.012787224 7 8 -0.038785768 0.007026659 0.011569139 8 8 0.022373387 0.017838139 0.029475191 9 8 -0.010852187 0.021660057 0.023988167 ------------------------------------------------------------------- Cartesian Forces: Max 0.038785768 RMS 0.016889268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038591683 RMS 0.013099208 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 0.2516234E-01 0.4981212E-01 0.5051450 Update second derivatives using D2CorL and points 1 2 Trust test= 6.54D-01 RLast= 6.21D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.75993800D-03. Quartic linear search produced a step of -0.24299. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.06429730 RMS(Int)= 0.03290592 Iteration 2 RMS(Cart)= 0.01928897 RMS(Int)= 0.00940255 Iteration 3 RMS(Cart)= 0.00057688 RMS(Int)= 0.00937944 Iteration 4 RMS(Cart)= 0.00000546 RMS(Int)= 0.00937944 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00937944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79770 0.02315 0.02403 -0.00018 0.02342 2.82113 R2 2.27169 0.03859 0.02584 -0.01330 0.01254 2.28423 R3 2.62833 0.02017 0.02660 -0.01551 0.01215 2.64048 R4 2.06016 0.00024 -0.00927 0.01192 0.00265 2.06281 R5 2.56093 -0.00085 -0.01116 0.01467 0.00207 2.56300 R6 2.06016 0.00024 -0.00927 0.01192 0.00265 2.06281 R7 2.79770 0.02317 0.02403 -0.00016 0.02342 2.82113 R8 2.27169 0.03859 0.02584 -0.01330 0.01254 2.28423 R9 2.62833 0.02018 0.02660 -0.01566 0.01215 2.64048 A1 2.26984 0.01455 -0.02453 0.08472 0.03693 2.30677 A2 1.89240 -0.00079 0.01286 -0.00289 -0.00112 1.89128 A3 2.09560 -0.01073 0.01783 -0.01407 -0.01745 2.07815 A4 2.14288 -0.00230 0.01535 -0.02309 -0.01047 2.13241 A5 1.87719 0.00277 -0.00144 -0.00236 0.00098 1.87818 A6 2.26278 -0.00042 -0.01384 0.02635 0.00978 2.27256 A7 2.26278 -0.00054 -0.01384 0.02594 0.00978 2.27256 A8 1.87719 0.00277 -0.00144 -0.00248 0.00098 1.87818 A9 2.14288 -0.00227 0.01535 -0.02317 -0.01047 2.13241 A10 2.26984 0.01448 -0.02453 0.08459 0.03693 2.30677 A11 1.89240 -0.00084 0.01286 -0.00295 -0.00112 1.89128 A12 2.09560 -0.01077 0.01783 -0.01413 -0.01745 2.07815 A13 1.88231 -0.00305 -0.02842 0.01735 0.00119 1.88350 D1 0.22443 -0.00686 -0.02371 -0.30000 -0.32499 -0.10056 D2 -2.94229 -0.00532 -0.01461 -0.26519 -0.29184 3.04905 D3 3.12052 0.00550 0.03531 0.01754 0.05225 -3.11042 D4 0.07486 -0.01031 -0.06830 -0.07746 -0.13837 -0.06351 D5 2.99979 0.00461 -0.01629 0.21897 0.18992 -3.09348 D6 -3.11415 0.00014 -0.00966 -0.01783 -0.03632 3.13271 D7 0.00000 -0.00125 0.00000 -0.00608 0.00000 0.00000 D8 0.00000 0.00179 0.00000 0.01918 0.00000 0.00000 D9 2.94229 0.00668 0.01461 0.27429 0.29184 -3.04905 D10 0.04621 -0.00493 -0.04442 -0.04207 -0.08539 -0.03919 D11 -0.22443 0.00543 0.02371 0.28596 0.32499 0.10056 D12 -0.07486 0.00955 0.06830 0.07378 0.13837 0.06351 D13 -2.99979 -0.00470 0.01629 -0.22160 -0.18992 3.09348 Item Value Threshold Converged? Maximum Force 0.038592 0.000450 NO RMS Force 0.013099 0.000300 NO Maximum Displacement 0.235115 0.001800 NO RMS Displacement 0.078303 0.001200 NO Predicted change in Energy=-1.092796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.632798 0.489452 2.158541 2 6 0 -2.754838 0.135035 1.004309 3 1 0 -3.157150 -0.241682 0.062075 4 6 0 -1.471536 0.361892 1.380032 5 1 0 -0.540289 0.220917 0.828234 6 6 0 -1.494729 0.867412 2.784520 7 8 0 -4.834575 0.536017 2.279646 8 8 0 -0.622878 1.280545 3.512738 9 8 0 -2.827040 0.975119 3.191632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492875 0.000000 3 H 2.270675 1.091593 0.000000 4 C 2.300739 1.356280 2.223197 0.000000 5 H 3.377194 2.223197 2.765675 1.091593 0.000000 6 C 2.259656 2.300739 3.377194 1.492875 2.270675 7 O 1.208761 2.472363 2.887246 3.485636 4.543873 8 O 3.394008 3.485636 4.543873 2.472363 2.887246 9 O 1.397281 2.344213 3.373974 2.344213 3.373974 6 7 8 9 6 C 0.000000 7 O 3.394008 0.000000 8 O 1.208761 4.451205 0.000000 9 O 1.397281 2.248271 2.248271 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056665 -0.131911 1.129828 2 6 0 0.174207 1.272138 0.678140 3 1 0 0.302162 2.095912 1.382838 4 6 0 0.174207 1.272138 -0.678140 5 1 0 0.302162 2.095912 -1.382838 6 6 0 -0.056665 -0.131911 -1.129828 7 8 0 -0.056665 -0.642186 2.225602 8 8 0 -0.056665 -0.642186 -2.225602 9 8 0 -0.138524 -0.949947 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5669059 2.4767518 1.7992991 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.5623948094 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 9.178144 Diff= 0.484D+01 RMSDP= 0.283D+00. It= 2 PL= 0.491D-01 DiagD=T ESCF= -1.610885 Diff=-0.108D+02 RMSDP= 0.146D-01. It= 3 PL= 0.203D-01 DiagD=F ESCF= -2.882781 Diff=-0.127D+01 RMSDP= 0.105D-01. It= 4 PL= 0.528D-02 DiagD=F ESCF= -3.338587 Diff=-0.456D+00 RMSDP= 0.238D-02. It= 5 PL= 0.245D-02 DiagD=F ESCF= -3.235901 Diff= 0.103D+00 RMSDP= 0.140D-02. It= 6 PL= 0.148D-02 DiagD=F ESCF= -3.245437 Diff=-0.954D-02 RMSDP= 0.204D-02. It= 7 PL= 0.438D-03 DiagD=F ESCF= -3.258581 Diff=-0.131D-01 RMSDP= 0.189D-03. It= 8 PL= 0.194D-03 DiagD=F ESCF= -3.251565 Diff= 0.702D-02 RMSDP= 0.129D-03. It= 9 PL= 0.131D-03 DiagD=F ESCF= -3.251643 Diff=-0.778D-04 RMSDP= 0.257D-03. It= 10 PL= 0.449D-04 DiagD=F ESCF= -3.251831 Diff=-0.188D-03 RMSDP= 0.113D-04. It= 11 PL= 0.143D-04 DiagD=F ESCF= -3.251711 Diff= 0.119D-03 RMSDP= 0.635D-05. It= 12 PL= 0.107D-04 DiagD=F ESCF= -3.251711 Diff=-0.195D-06 RMSDP= 0.804D-05. It= 13 PL= 0.289D-05 DiagD=F ESCF= -3.251712 Diff=-0.220D-06 RMSDP= 0.163D-05. It= 14 PL= 0.175D-05 DiagD=F ESCF= -3.251711 Diff= 0.769D-07 RMSDP= 0.111D-05. 3-point extrapolation. It= 15 PL= 0.125D-05 DiagD=F ESCF= -3.251712 Diff=-0.579D-08 RMSDP= 0.252D-05. It= 16 PL= 0.536D-05 DiagD=F ESCF= -3.251712 Diff=-0.331D-08 RMSDP= 0.137D-05. It= 17 PL= 0.175D-05 DiagD=F ESCF= -3.251711 Diff= 0.621D-08 RMSDP= 0.955D-06. It= 18 PL= 0.109D-05 DiagD=F ESCF= -3.251712 Diff=-0.426D-08 RMSDP= 0.194D-05. It= 19 PL= 0.240D-06 DiagD=F ESCF= -3.251712 Diff=-0.108D-07 RMSDP= 0.655D-07. Energy= -0.119500537441 NIter= 20. Dipole moment= 0.144891 1.698728 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006702771 0.006065697 -0.017961893 2 6 0.014805385 -0.005293484 -0.001518261 3 1 0.000139208 0.001129134 0.000851220 4 6 -0.009233085 -0.009542912 -0.008556195 5 1 -0.000913696 0.000943005 0.000542953 6 6 0.002197372 0.005269252 -0.019280975 7 8 -0.018599088 -0.001578603 0.008992569 8 8 0.010489141 0.003563502 0.017508961 9 8 -0.005588008 -0.000555591 0.019421622 ------------------------------------------------------------------- Cartesian Forces: Max 0.019421622 RMS 0.009773529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019331775 RMS 0.006579964 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 0.9671949E-02 0.2594383E-01 0.3728034 Update second derivatives using D2CorL and points 2 3 Trust test= 5.32D-01 RLast= 7.13D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 9.34432894D-04. Quartic linear search produced a step of -0.22761. Iteration 1 RMS(Cart)= 0.03189060 RMS(Int)= 0.00215505 Iteration 2 RMS(Cart)= 0.00131896 RMS(Int)= 0.00162264 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00162263 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 0.00821 -0.00533 0.03962 0.03434 2.85546 R2 2.28423 0.01933 -0.00285 0.02852 0.02566 2.30989 R3 2.64048 0.01082 -0.00277 0.03305 0.03017 2.67064 R4 2.06281 -0.00118 -0.00060 -0.00140 -0.00200 2.06081 R5 2.56300 -0.00688 -0.00047 -0.00784 -0.00823 2.55476 R6 2.06281 -0.00118 -0.00060 -0.00140 -0.00200 2.06081 R7 2.82113 0.00821 -0.00533 0.03965 0.03434 2.85546 R8 2.28423 0.01933 -0.00285 0.02852 0.02566 2.30989 R9 2.64048 0.01083 -0.00277 0.03304 0.03017 2.67064 A1 2.30677 0.00748 -0.00841 0.03774 0.03083 2.33760 A2 1.89128 -0.00035 0.00026 -0.00006 0.00011 1.89139 A3 2.07815 -0.00634 0.00397 -0.02984 -0.02421 2.05393 A4 2.13241 -0.00152 0.00238 -0.00745 -0.00463 2.12778 A5 1.87818 0.00249 -0.00022 0.00540 0.00445 1.88262 A6 2.27256 -0.00097 -0.00223 0.00202 0.00019 2.27276 A7 2.27256 -0.00099 -0.00223 0.00179 0.00019 2.27276 A8 1.87818 0.00249 -0.00022 0.00544 0.00445 1.88262 A9 2.13241 -0.00151 0.00238 -0.00730 -0.00463 2.12778 A10 2.30677 0.00747 -0.00841 0.03764 0.03083 2.33760 A11 1.89128 -0.00038 0.00026 -0.00015 0.00011 1.89139 A12 2.07815 -0.00634 0.00397 -0.02988 -0.02421 2.05393 A13 1.88350 -0.00387 -0.00027 -0.00526 -0.00765 1.87586 D1 -0.10056 0.00354 0.07397 0.02043 0.09544 -0.00512 D2 3.04905 0.00312 0.06643 0.02406 0.09458 -3.13956 D3 -3.11042 -0.00323 -0.01189 -0.05006 -0.06261 3.11016 D4 -0.06351 0.00544 0.03149 0.07294 0.10258 0.03908 D5 -3.09348 -0.00144 -0.04323 0.00762 -0.03043 -3.12391 D6 3.13271 -0.00044 0.00827 -0.00706 0.00093 3.13364 D7 0.00000 0.00066 0.00000 0.00251 0.00000 0.00000 D8 0.00000 -0.00091 0.00000 -0.00297 0.00000 0.00000 D9 -3.04905 -0.00381 -0.06643 -0.02615 -0.09458 3.13956 D10 -0.03919 0.00254 0.01944 0.04217 0.06347 0.02428 D11 0.10056 -0.00282 -0.07397 -0.01756 -0.09544 0.00512 D12 0.06351 -0.00505 -0.03149 -0.07142 -0.10258 -0.03908 D13 3.09348 0.00148 0.04323 -0.00795 0.03043 3.12391 Item Value Threshold Converged? Maximum Force 0.019332 0.000450 NO RMS Force 0.006580 0.000300 NO Maximum Displacement 0.079679 0.001800 NO RMS Displacement 0.031679 0.001200 NO Predicted change in Energy=-2.909569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.644017 0.528365 2.138283 2 6 0 -2.747577 0.135621 0.987021 3 1 0 -3.148417 -0.260610 0.053429 4 6 0 -1.468398 0.361749 1.361536 5 1 0 -0.536669 0.201085 0.818091 6 6 0 -1.487556 0.909576 2.769647 7 8 0 -4.853811 0.518692 2.312712 8 8 0 -0.619522 1.267214 3.552419 9 8 0 -2.829765 0.961811 3.208972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511046 0.000000 3 H 2.283576 1.090534 0.000000 4 C 2.316121 1.351922 2.218319 0.000000 5 H 3.391996 2.218319 2.760271 1.090534 0.000000 6 C 2.279094 2.316121 3.391996 1.511046 2.283576 7 O 1.222342 2.518020 2.935991 3.519998 4.579573 8 O 3.419540 3.519998 4.579573 2.518020 2.935991 9 O 1.413244 2.372006 3.399016 2.372006 3.399016 6 7 8 9 6 C 0.000000 7 O 3.419540 0.000000 8 O 1.222342 4.475082 0.000000 9 O 1.413244 2.257521 2.257521 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006048 -0.130471 1.139547 2 6 0 0.006048 1.307704 0.675961 3 1 0 -0.000574 2.140386 1.380136 4 6 0 0.006048 1.307704 -0.675961 5 1 0 -0.000574 2.140386 -1.380136 6 6 0 0.006048 -0.130471 -1.139547 7 8 0 0.004257 -0.667616 2.237541 8 8 0 0.004257 -0.667616 -2.237541 9 8 0 -0.026514 -0.965714 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3417672 2.4516100 1.7682277 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 138.3249985970 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 5.330893 Diff= 0.995D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.616909 Diff=-0.795D+01 RMSDP= 0.891D-02. It= 3 PL= 0.188D-01 DiagD=F ESCF= -3.209362 Diff=-0.592D+00 RMSDP= 0.500D-02. It= 4 PL= 0.428D-02 DiagD=F ESCF= -3.332173 Diff=-0.123D+00 RMSDP= 0.763D-03. It= 5 PL= 0.184D-02 DiagD=F ESCF= -3.294818 Diff= 0.374D-01 RMSDP= 0.407D-03. It= 6 PL= 0.967D-03 DiagD=F ESCF= -3.295685 Diff=-0.867D-03 RMSDP= 0.465D-03. It= 7 PL= 0.484D-04 DiagD=F ESCF= -3.296447 Diff=-0.762D-03 RMSDP= 0.675D-04. It= 8 PL= 0.268D-04 DiagD=F ESCF= -3.296137 Diff= 0.310D-03 RMSDP= 0.469D-04. 3-point extrapolation. It= 9 PL= 0.140D-04 DiagD=F ESCF= -3.296147 Diff=-0.105D-04 RMSDP= 0.664D-04. It= 10 PL= 0.541D-04 DiagD=F ESCF= -3.296181 Diff=-0.338D-04 RMSDP= 0.828D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= -3.296128 Diff= 0.526D-04 RMSDP= 0.557D-04. It= 12 PL= 0.135D-04 DiagD=F ESCF= -3.296143 Diff=-0.148D-04 RMSDP= 0.800D-04. It= 13 PL= 0.362D-05 DiagD=F ESCF= -3.296164 Diff=-0.210D-04 RMSDP= 0.136D-04. It= 14 PL= 0.327D-05 DiagD=F ESCF= -3.296156 Diff= 0.840D-05 RMSDP= 0.967D-05. 3-point extrapolation. It= 15 PL= 0.183D-05 DiagD=F ESCF= -3.296156 Diff=-0.441D-06 RMSDP= 0.173D-04. It= 16 PL= 0.654D-05 DiagD=F ESCF= -3.296157 Diff=-0.509D-06 RMSDP= 0.136D-04. It= 17 PL= 0.223D-05 DiagD=F ESCF= -3.296156 Diff= 0.881D-06 RMSDP= 0.928D-05. It= 18 PL= 0.182D-05 DiagD=F ESCF= -3.296156 Diff=-0.405D-06 RMSDP= 0.213D-04. It= 19 PL= 0.379D-06 DiagD=F ESCF= -3.296157 Diff=-0.125D-05 RMSDP= 0.191D-06. It= 20 PL= 0.383D-06 DiagD=F ESCF= -3.296157 Diff= 0.876D-06 RMSDP= 0.782D-07. Energy= -0.121133895907 NIter= 21. Dipole moment= 0.016519 1.791453 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002913399 -0.004524763 -0.002744189 2 6 0.001081274 0.004922147 0.010611090 3 1 -0.000526759 0.000526866 0.000824131 4 6 -0.007975533 0.003321119 0.007959456 5 1 -0.000182373 0.000587746 0.000924960 6 6 0.005174037 -0.003095098 -0.000376365 7 8 0.015092908 0.001417823 -0.000744197 8 8 -0.011990500 -0.003369877 -0.008673624 9 8 0.002240346 0.000214039 -0.007781262 ------------------------------------------------------------------- Cartesian Forces: Max 0.015092908 RMS 0.005701751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015055384 RMS 0.005239190 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 0.2346019E-02 0.8589584E-02 0.2731237 Update second derivatives using D2CorL and points 3 4 Trust test= 5.61D-01 RLast= 2.75D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.15032550D-04. Quartic linear search produced a step of -0.30691. Iteration 1 RMS(Cart)= 0.01328904 RMS(Int)= 0.00054716 Iteration 2 RMS(Cart)= 0.00017636 RMS(Int)= 0.00050834 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00050834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85546 -0.01207 -0.01054 -0.01335 -0.02387 2.83159 R2 2.30989 -0.01506 -0.00788 -0.00189 -0.00977 2.30012 R3 2.67064 -0.00811 -0.00926 -0.00097 -0.01026 2.66038 R4 2.06081 -0.00070 0.00061 -0.00199 -0.00137 2.05944 R5 2.55476 -0.00740 0.00253 -0.01193 -0.00935 2.54541 R6 2.06081 -0.00070 0.00061 -0.00199 -0.00137 2.05944 R7 2.85546 -0.01207 -0.01054 -0.01334 -0.02387 2.83159 R8 2.30989 -0.01506 -0.00788 -0.00189 -0.00977 2.30012 R9 2.67064 -0.00810 -0.00926 -0.00095 -0.01026 2.66038 A1 2.33760 0.00195 -0.00946 0.01643 0.00795 2.34555 A2 1.89139 0.00029 -0.00003 -0.00022 0.00049 1.89188 A3 2.05393 -0.00220 0.00743 -0.01659 -0.00818 2.04575 A4 2.12778 -0.00091 0.00142 -0.00514 -0.00374 2.12403 A5 1.88262 0.00011 -0.00136 0.00230 0.00086 1.88348 A6 2.27276 0.00080 -0.00006 0.00296 0.00286 2.27561 A7 2.27276 0.00081 -0.00006 0.00290 0.00286 2.27561 A8 1.88262 0.00011 -0.00136 0.00231 0.00086 1.88348 A9 2.12778 -0.00091 0.00142 -0.00511 -0.00374 2.12403 A10 2.33760 0.00195 -0.00946 0.01641 0.00795 2.34555 A11 1.89139 0.00029 -0.00003 -0.00028 0.00049 1.89188 A12 2.05393 -0.00220 0.00743 -0.01660 -0.00818 2.04575 A13 1.87586 -0.00073 0.00235 -0.00382 -0.00180 1.87405 D1 -0.00512 -0.00053 -0.02929 0.04246 0.01291 0.00779 D2 -3.13956 -0.00067 -0.02903 0.02571 -0.00475 3.13887 D3 3.11016 0.00118 0.01922 0.02339 0.04277 -3.13026 D4 0.03908 -0.00148 -0.03148 -0.00760 -0.04041 -0.00133 D5 -3.12391 -0.00002 0.00934 -0.02258 -0.01616 -3.14007 D6 3.13364 0.00039 -0.00028 0.01333 0.01969 -3.12986 D7 0.00000 -0.00020 0.00000 -0.00303 0.00000 0.00000 D8 0.00000 0.00024 0.00000 -0.00524 0.00000 0.00000 D9 3.13956 0.00087 0.02903 -0.02478 0.00475 -3.13887 D10 0.02428 -0.00070 -0.01948 -0.00152 -0.02511 -0.00083 D11 0.00512 0.00033 0.02929 -0.03953 -0.01291 -0.00779 D12 -0.03908 0.00136 0.03148 0.00580 0.04041 0.00133 D13 3.12391 0.00002 -0.00934 0.02419 0.01616 3.14007 Item Value Threshold Converged? Maximum Force 0.015055 0.000450 NO RMS Force 0.005239 0.000300 NO Maximum Displacement 0.035322 0.001800 NO RMS Displacement 0.013940 0.001200 NO Predicted change in Energy=-6.686345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.636361 0.518424 2.136646 2 6 0 -2.746526 0.131551 0.994821 3 1 0 -3.151037 -0.247610 0.056582 4 6 0 -1.472029 0.356851 1.367965 5 1 0 -0.540365 0.213894 0.820930 6 6 0 -1.489604 0.897920 2.765169 7 8 0 -4.840075 0.514965 2.317117 8 8 0 -0.631510 1.258939 3.549292 9 8 0 -2.828344 0.980503 3.192834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498413 0.000000 3 H 2.269144 1.089809 0.000000 4 C 2.302457 1.346974 2.214535 0.000000 5 H 3.377727 2.214535 2.759134 1.089809 0.000000 6 C 2.268838 2.302457 3.377727 1.498413 2.269144 7 O 1.217173 2.505678 2.923078 3.502802 4.562535 8 O 3.401921 3.502802 4.562535 2.505678 2.923078 9 O 1.407815 2.357685 3.383559 2.357685 3.383559 6 7 8 9 6 C 0.000000 7 O 3.401921 0.000000 8 O 1.217173 4.447896 0.000000 9 O 1.407815 2.242916 2.242916 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001871 -0.125382 1.134419 2 6 0 0.004346 1.300362 0.673487 3 1 0 0.017709 2.130395 1.379567 4 6 0 0.004346 1.300362 -0.673487 5 1 0 0.017709 2.130395 -1.379567 6 6 0 -0.001871 -0.125382 -1.134419 7 8 0 -0.001871 -0.668001 2.223948 8 8 0 -0.001871 -0.668001 -2.223948 9 8 0 -0.004398 -0.959067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4040715 2.4794367 1.7874153 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.0310215448 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 4.763633 Diff= 0.427D+00 RMSDP= 0.283D+00. It= 2 PL= 0.472D-01 DiagD=T ESCF= -2.738765 Diff=-0.750D+01 RMSDP= 0.808D-02. It= 3 PL= 0.172D-01 DiagD=F ESCF= -3.253682 Diff=-0.515D+00 RMSDP= 0.411D-02. It= 4 PL= 0.421D-02 DiagD=F ESCF= -3.344019 Diff=-0.903D-01 RMSDP= 0.478D-03. It= 5 PL= 0.158D-02 DiagD=F ESCF= -3.314415 Diff= 0.296D-01 RMSDP= 0.206D-03. It= 6 PL= 0.820D-03 DiagD=F ESCF= -3.314673 Diff=-0.257D-03 RMSDP= 0.206D-03. It= 7 PL= 0.485D-04 DiagD=F ESCF= -3.314835 Diff=-0.162D-03 RMSDP= 0.177D-04. It= 8 PL= 0.247D-04 DiagD=F ESCF= -3.314759 Diff= 0.761D-04 RMSDP= 0.112D-04. It= 9 PL= 0.148D-04 DiagD=F ESCF= -3.314759 Diff=-0.603D-06 RMSDP= 0.156D-04. It= 10 PL= 0.203D-05 DiagD=F ESCF= -3.314760 Diff=-0.785D-06 RMSDP= 0.236D-05. It= 11 PL= 0.104D-05 DiagD=F ESCF= -3.314760 Diff= 0.335D-06 RMSDP= 0.168D-05. 3-point extrapolation. It= 12 PL= 0.534D-06 DiagD=F ESCF= -3.314760 Diff=-0.132D-07 RMSDP= 0.242D-05. It= 13 PL= 0.196D-05 DiagD=F ESCF= -3.314760 Diff=-0.396D-07 RMSDP= 0.289D-05. It= 14 PL= 0.912D-06 DiagD=F ESCF= -3.314760 Diff= 0.621D-07 RMSDP= 0.196D-05. It= 15 PL= 0.510D-06 DiagD=F ESCF= -3.314760 Diff=-0.180D-07 RMSDP= 0.290D-05. 3-point extrapolation. It= 16 PL= 0.458D-07 DiagD=F ESCF= -3.314760 Diff=-0.270D-07 RMSDP= 0.465D-06. It= 17 PL= 0.197D-07 DiagD=F ESCF= -3.314760 Diff= 0.133D-07 RMSDP= 0.304D-06. It= 18 PL= 0.983D-08 DiagD=F ESCF= -3.314760 Diff=-0.265D-08 RMSDP= 0.345D-06. It= 19 PL= 0.864D-08 DiagD=F ESCF= -3.314760 Diff=-0.422D-09 RMSDP= 0.106D-06. 4-point extrapolation. It= 20 PL= 0.926D-08 DiagD=F ESCF= -3.314760 Diff= 0.536D-10 RMSDP= 0.742D-07. Energy= -0.121817571236 NIter= 21. Dipole moment= 0.011642 1.791991 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002783144 -0.000761924 -0.001511390 2 6 -0.001859789 0.000512311 0.000061360 3 1 -0.000332719 -0.000531218 -0.000196906 4 6 0.001275947 0.001066634 0.000979435 5 1 0.000534405 -0.000377931 0.000056969 6 6 0.003233740 0.000301718 0.000250221 7 8 0.001410692 0.000111132 0.000291856 8 8 -0.001303416 -0.000368656 -0.000502774 9 8 -0.000175716 0.000047934 0.000571228 ------------------------------------------------------------------- Cartesian Forces: Max 0.003233740 RMS 0.001123313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002655115 RMS 0.000723788 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 -0.1605410E-04 0.4319186E-03 0.3716926E-01 Update second derivatives using D2CorL and points 4 5 Trust test= 1.02D+00 RLast= 9.46D-02 DXMaxT set to 3.00D-01 RFO step: Lambda= 2.49824431D-05. Quartic linear search produced a step of -0.01544. Iteration 1 RMS(Cart)= 0.01592166 RMS(Int)= 0.00045486 Iteration 2 RMS(Cart)= 0.00038779 RMS(Int)= 0.00022380 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00022380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83159 -0.00038 0.00037 -0.00437 -0.00394 2.82765 R2 2.30012 -0.00135 0.00015 -0.00342 -0.00326 2.29686 R3 2.66038 0.00114 0.00016 0.00246 0.00257 2.66296 R4 2.05944 0.00048 0.00002 0.00163 0.00165 2.06109 R5 2.54541 0.00266 0.00014 0.00493 0.00535 2.55076 R6 2.05944 0.00048 0.00002 0.00163 0.00165 2.06109 R7 2.83159 -0.00038 0.00037 -0.00437 -0.00394 2.82765 R8 2.30012 -0.00135 0.00015 -0.00342 -0.00326 2.29686 R9 2.66038 0.00114 0.00016 0.00246 0.00257 2.66296 A1 2.34555 0.00089 -0.00012 0.00623 0.00601 2.35155 A2 1.89188 -0.00062 -0.00001 -0.00358 -0.00352 1.88836 A3 2.04575 -0.00027 0.00013 -0.00260 -0.00255 2.04320 A4 2.12403 -0.00027 0.00006 -0.00266 -0.00326 2.12078 A5 1.88348 0.00016 -0.00001 0.00152 0.00144 1.88492 A6 2.27561 0.00012 -0.00004 0.00172 0.00068 2.27629 A7 2.27561 0.00012 -0.00004 0.00174 0.00068 2.27629 A8 1.88348 0.00016 -0.00001 0.00152 0.00144 1.88492 A9 2.12403 -0.00028 0.00006 -0.00269 -0.00326 2.12078 A10 2.34555 0.00089 -0.00012 0.00620 0.00601 2.35155 A11 1.89188 -0.00062 -0.00001 -0.00359 -0.00352 1.88836 A12 2.04575 -0.00027 0.00013 -0.00263 -0.00255 2.04320 A13 1.87405 0.00092 0.00003 0.00412 0.00413 1.87819 D1 0.00779 -0.00021 -0.00020 -0.04598 -0.04612 -0.03833 D2 3.13887 0.00022 0.00007 0.00584 0.01180 -3.13252 D3 -3.13026 -0.00049 -0.00066 -0.06264 -0.06326 3.08967 D4 -0.00133 0.00006 0.00062 -0.00078 0.00861 0.00727 D5 -3.14007 -0.00016 0.00025 -0.01418 -0.00509 3.13802 D6 -3.12986 -0.00046 -0.00030 -0.03887 -0.06483 3.08850 D7 0.00000 0.00003 0.00000 0.01711 0.00000 0.00000 D8 0.00000 0.00001 0.00000 0.01897 0.00000 0.00000 D9 -3.13887 -0.00023 -0.00007 -0.01356 -0.01180 3.13252 D10 -0.00083 0.00000 0.00039 -0.01812 0.00535 0.00452 D11 -0.00779 0.00022 0.00020 0.03660 0.04612 0.03833 D12 0.00133 -0.00004 -0.00062 0.01096 -0.00861 -0.00727 D13 3.14007 0.00015 -0.00025 0.00731 0.00509 -3.13802 Item Value Threshold Converged? Maximum Force 0.002655 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.055899 0.001800 NO RMS Displacement 0.017414 0.001200 NO Predicted change in Energy=-3.357885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.639012 0.527290 2.130172 2 6 0 -2.749115 0.148140 0.988539 3 1 0 -3.152006 -0.277191 0.068563 4 6 0 -1.471941 0.373914 1.362467 5 1 0 -0.536516 0.185165 0.834320 6 6 0 -1.486921 0.907728 2.760256 7 8 0 -4.839443 0.513826 2.320145 8 8 0 -0.633236 1.257383 3.551629 9 8 0 -2.827152 0.978789 3.189799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496328 0.000000 3 H 2.265965 1.090680 0.000000 4 C 2.304146 1.349803 2.218275 0.000000 5 H 3.379609 2.218275 2.764226 1.090680 0.000000 6 C 2.274475 2.304146 3.379609 1.496328 2.265965 7 O 1.215445 2.505270 2.922802 3.503826 4.564085 8 O 3.404154 3.503826 4.564085 2.505270 2.922802 9 O 1.409176 2.354063 3.380108 2.354063 3.380108 6 7 8 9 6 C 0.000000 7 O 3.404154 0.000000 8 O 1.215445 4.445403 0.000000 9 O 1.409176 2.240938 2.240938 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007006 -0.123427 1.137237 2 6 0 -0.013384 1.299538 0.674902 3 1 0 -0.069321 2.127974 1.382113 4 6 0 -0.013384 1.299538 -0.674902 5 1 0 -0.069321 2.127974 -1.382113 6 6 0 0.007006 -0.123427 -1.137237 7 8 0 0.007006 -0.670304 2.222702 8 8 0 0.007006 -0.670304 -2.222702 9 8 0 0.012884 -0.955552 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4101582 2.4789432 1.7876860 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.0566796567 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 4.870551 Diff= 0.534D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.723015 Diff=-0.759D+01 RMSDP= 0.816D-02. It= 3 PL= 0.174D-01 DiagD=F ESCF= -3.247998 Diff=-0.525D+00 RMSDP= 0.419D-02. It= 4 PL= 0.421D-02 DiagD=F ESCF= -3.341111 Diff=-0.931D-01 RMSDP= 0.482D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.310477 Diff= 0.306D-01 RMSDP= 0.205D-03. It= 6 PL= 0.832D-03 DiagD=F ESCF= -3.310734 Diff=-0.256D-03 RMSDP= 0.199D-03. It= 7 PL= 0.483D-04 DiagD=F ESCF= -3.310887 Diff=-0.154D-03 RMSDP= 0.114D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= -3.310814 Diff= 0.735D-04 RMSDP= 0.562D-05. It= 9 PL= 0.142D-04 DiagD=F ESCF= -3.310814 Diff=-0.172D-06 RMSDP= 0.642D-05. It= 10 PL= 0.209D-05 DiagD=F ESCF= -3.310814 Diff=-0.143D-06 RMSDP= 0.453D-06. It= 11 PL= 0.108D-05 DiagD=F ESCF= -3.310814 Diff= 0.719D-07 RMSDP= 0.272D-06. It= 12 PL= 0.571D-06 DiagD=F ESCF= -3.310814 Diff=-0.390D-09 RMSDP= 0.371D-06. It= 13 PL= 0.688D-07 DiagD=F ESCF= -3.310814 Diff=-0.470D-09 RMSDP= 0.560D-07. Energy= -0.121672557352 NIter= 14. Dipole moment= -0.045703 1.798239 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002124213 0.000351004 -0.000000273 2 6 0.001735718 -0.002522726 0.000495801 3 1 0.000149772 0.001717187 -0.000721859 4 6 -0.000833594 -0.002976918 -0.000256436 5 1 -0.000283517 0.001640592 -0.000848717 6 6 -0.001790278 -0.000340984 -0.001146349 7 8 -0.002251598 0.000255246 0.000310042 8 8 0.001536696 0.000924927 0.001419171 9 8 -0.000387412 0.000951671 0.000748619 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976918 RMS 0.001327473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002269418 RMS 0.000923956 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 0.3570167E-03 0.5948179E-03 0.6002118 Update second derivatives using D2CorL and points 5 6 Trust test=-4.32D+00 RLast= 1.15D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.75075. Iteration 1 RMS(Cart)= 0.01173761 RMS(Int)= 0.00024777 Iteration 2 RMS(Cart)= 0.00023218 RMS(Int)= 0.00005530 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005530 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82765 0.00103 0.00296 0.00000 0.00295 2.83060 R2 2.29686 0.00227 0.00245 0.00000 0.00245 2.29931 R3 2.66296 0.00021 -0.00193 0.00000 -0.00190 2.66105 R4 2.06109 -0.00012 -0.00124 0.00000 -0.00124 2.05985 R5 2.55076 -0.00152 -0.00401 0.00000 -0.00405 2.54671 R6 2.06109 -0.00012 -0.00124 0.00000 -0.00124 2.05985 R7 2.82765 0.00103 0.00296 0.00000 0.00295 2.83060 R8 2.29686 0.00227 0.00245 0.00000 0.00245 2.29931 R9 2.66296 0.00022 -0.00193 0.00000 -0.00190 2.66105 A1 2.35155 -0.00012 -0.00451 0.00000 -0.00449 2.34706 A2 1.88836 0.00038 0.00264 0.00000 0.00262 1.89098 A3 2.04320 -0.00025 0.00192 0.00000 0.00194 2.04514 A4 2.12078 0.00036 0.00245 0.00000 0.00260 2.12338 A5 1.88492 0.00001 -0.00108 0.00000 -0.00106 1.88386 A6 2.27629 -0.00027 -0.00051 0.00000 -0.00035 2.27594 A7 2.27629 -0.00020 -0.00051 0.00000 -0.00035 2.27594 A8 1.88492 0.00000 -0.00108 0.00000 -0.00106 1.88386 A9 2.12078 0.00029 0.00245 0.00000 0.00260 2.12338 A10 2.35155 -0.00012 -0.00451 0.00000 -0.00449 2.34706 A11 1.88836 0.00038 0.00264 0.00000 0.00262 1.89098 A12 2.04320 -0.00025 0.00192 0.00000 0.00194 2.04514 A13 1.87819 -0.00076 -0.00310 0.00000 -0.00309 1.87510 D1 -0.03833 0.00101 0.03462 0.00000 0.03461 -0.00371 D2 -3.13252 -0.00091 -0.00886 0.00000 -0.00886 -3.14138 D3 3.08967 0.00214 0.04749 0.00000 0.04749 3.13716 D4 0.00727 -0.00022 -0.00646 0.00000 -0.00646 0.00081 D5 3.13802 0.00069 0.00382 0.00000 0.00380 -3.14136 D6 3.08850 0.00209 0.04867 0.00000 0.04870 3.13720 D7 0.00000 -0.00014 0.00000 0.00000 0.00000 0.00000 D8 0.00000 -0.00009 0.00000 0.00000 0.00000 0.00000 D9 3.13252 0.00096 0.00886 0.00000 0.00886 3.14138 D10 0.00452 0.00001 -0.00401 0.00000 -0.00401 0.00050 D11 0.03833 -0.00101 -0.03462 0.00000 -0.03461 0.00371 D12 -0.00727 0.00014 0.00646 0.00000 0.00646 -0.00081 D13 -3.13802 -0.00062 -0.00382 0.00000 -0.00380 3.14136 Item Value Threshold Converged? Maximum Force 0.002269 0.000450 NO RMS Force 0.000924 0.000300 NO Maximum Displacement 0.033178 0.001800 NO RMS Displacement 0.011744 0.001200 NO Predicted change in Energy=-1.790609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.637183 0.522631 2.134312 2 6 0 -2.746887 0.130941 0.995181 3 1 0 -3.150825 -0.263708 0.062849 4 6 0 -1.471740 0.356357 1.368516 5 1 0 -0.538723 0.198049 0.827615 6 6 0 -1.489063 0.902367 2.763234 7 8 0 -4.840255 0.519250 2.316159 8 8 0 -0.632222 1.263130 3.548178 9 8 0 -2.828445 0.986029 3.189844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497888 0.000000 3 H 2.268443 1.090026 0.000000 4 C 2.302875 1.347660 2.215529 0.000000 5 H 3.378352 2.215529 2.760646 1.090026 0.000000 6 C 2.270278 2.302875 3.378352 1.497888 2.268443 7 O 1.216742 2.505585 2.923115 3.503063 4.563125 8 O 3.402520 3.503063 4.563125 2.505585 2.923115 9 O 1.408169 2.356772 3.382878 2.356772 3.382878 6 7 8 9 6 C 0.000000 7 O 3.402520 0.000000 8 O 1.216742 4.447332 0.000000 9 O 1.408169 2.242450 2.242450 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000313 -0.124925 1.135139 2 6 0 0.000313 1.300159 0.673830 3 1 0 -0.003332 2.130226 1.380323 4 6 0 0.000313 1.300159 -0.673830 5 1 0 -0.003332 2.130226 -1.380323 6 6 0 0.000313 -0.124925 -1.135139 7 8 0 0.000127 -0.668588 2.223666 8 8 0 0.000127 -0.668588 -2.223666 9 8 0 -0.000361 -0.958231 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4056094 2.4792642 1.7874426 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.0364730993 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 4.869106 Diff= 0.533D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.726508 Diff=-0.760D+01 RMSDP= 0.817D-02. It= 3 PL= 0.176D-01 DiagD=F ESCF= -3.252417 Diff=-0.526D+00 RMSDP= 0.419D-02. It= 4 PL= 0.419D-02 DiagD=F ESCF= -3.345855 Diff=-0.934D-01 RMSDP= 0.477D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.314927 Diff= 0.309D-01 RMSDP= 0.200D-03. It= 6 PL= 0.827D-03 DiagD=F ESCF= -3.315174 Diff=-0.247D-03 RMSDP= 0.192D-03. It= 7 PL= 0.461D-04 DiagD=F ESCF= -3.315318 Diff=-0.144D-03 RMSDP= 0.107D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315249 Diff= 0.691D-04 RMSDP= 0.506D-05. It= 9 PL= 0.133D-04 DiagD=F ESCF= -3.315249 Diff=-0.141D-06 RMSDP= 0.560D-05. It= 10 PL= 0.213D-05 DiagD=F ESCF= -3.315249 Diff=-0.110D-06 RMSDP= 0.418D-06. It= 11 PL= 0.992D-06 DiagD=F ESCF= -3.315249 Diff= 0.544D-07 RMSDP= 0.247D-06. It= 12 PL= 0.589D-06 DiagD=F ESCF= -3.315249 Diff=-0.316D-09 RMSDP= 0.337D-06. It= 13 PL= 0.458D-07 DiagD=F ESCF= -3.315249 Diff=-0.379D-09 RMSDP= 0.488D-07. Energy= -0.121835548952 NIter= 14. Dipole moment= -0.002081 1.793881 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001542460 -0.000489180 -0.001118019 2 6 -0.000980775 -0.000247697 0.000145430 3 1 -0.000203898 0.000033332 -0.000304435 4 6 0.000777525 0.000063128 0.000660223 5 1 0.000310239 0.000124220 -0.000153908 6 6 0.001960354 0.000130035 -0.000092472 7 8 0.000506351 0.000153598 0.000291310 8 8 -0.000601635 -0.000042268 -0.000033084 9 8 -0.000225701 0.000274832 0.000604956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001960354 RMS 0.000647463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001614484 RMS 0.000429564 Search for a local minimum. Step number 7 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6 1 0.1162312E-03 0.3259445E-02 0.3565982E-01 5 1 0.8914653E-04 0.2037784E-02 0.4374681E-01 4 1 -0.1201776E-03 0.3704461E-03 0.3244133 3 1 -0.2000895E-06 0.1165540E-04 0.1716710E-01 2 1 0.2359853E-07 0.1820202E-05 0.1296479E-01 Update second derivatives using D2CorL and points 2 3 4 6 5 7 RFO step: Lambda= 4.52479063D-06. Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.00236438 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83060 -0.00003 0.00000 -0.00096 -0.00096 2.82964 R2 2.29931 -0.00046 0.00000 -0.00104 -0.00104 2.29827 R3 2.66105 0.00089 0.00000 0.00245 0.00245 2.66350 R4 2.05985 0.00032 0.00000 0.00102 0.00102 2.06087 R5 2.54671 0.00161 0.00000 0.00292 0.00291 2.54962 R6 2.05985 0.00032 0.00000 0.00102 0.00102 2.06087 R7 2.83060 -0.00003 0.00000 -0.00096 -0.00096 2.82964 R8 2.29931 -0.00046 0.00000 -0.00104 -0.00104 2.29827 R9 2.66105 0.00089 0.00000 0.00244 0.00245 2.66350 A1 2.34706 0.00064 0.00000 0.00411 0.00411 2.35117 A2 1.89098 -0.00036 0.00000 -0.00201 -0.00201 1.88897 A3 2.04514 -0.00027 0.00000 -0.00210 -0.00210 2.04304 A4 2.12338 -0.00014 0.00000 -0.00151 -0.00152 2.12186 A5 1.88386 0.00012 0.00000 0.00093 0.00093 1.88479 A6 2.27594 0.00002 0.00000 0.00060 0.00059 2.27653 A7 2.27594 0.00003 0.00000 0.00057 0.00059 2.27653 A8 1.88386 0.00012 0.00000 0.00093 0.00093 1.88479 A9 2.12338 -0.00014 0.00000 -0.00148 -0.00152 2.12186 A10 2.34706 0.00064 0.00000 0.00411 0.00411 2.35117 A11 1.89098 -0.00036 0.00000 -0.00201 -0.00201 1.88897 A12 2.04514 -0.00027 0.00000 -0.00210 -0.00210 2.04304 A13 1.87510 0.00050 0.00000 0.00216 0.00215 1.87725 D1 -0.00371 0.00009 0.00000 0.00581 0.00580 0.00208 D2 -3.14138 -0.00006 0.00000 0.00001 -0.00052 3.14129 D3 3.13716 0.00017 0.00000 0.00772 0.00772 -3.13831 D4 0.00081 -0.00001 0.00000 -0.00145 -0.00224 -0.00143 D5 -3.14136 0.00005 0.00000 0.00009 -0.00071 3.14112 D6 3.13720 0.00017 -0.00001 0.00476 0.00707 -3.13892 D7 0.00000 -0.00001 0.00000 -0.00155 0.00000 0.00000 D8 0.00000 -0.00001 0.00000 -0.00171 0.00000 0.00000 D9 3.14138 0.00007 0.00000 0.00069 0.00052 -3.14129 D10 0.00050 0.00000 0.00000 0.00069 -0.00139 -0.00089 D11 0.00371 -0.00009 0.00000 -0.00496 -0.00580 -0.00208 D12 -0.00081 0.00001 0.00000 0.00053 0.00224 0.00143 D13 3.14136 -0.00005 0.00000 0.00053 0.00071 -3.14112 Item Value Threshold Converged? Maximum Force 0.001614 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.006153 0.001800 NO RMS Displacement 0.002514 0.001200 NO Predicted change in Energy=-1.151204D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638615 0.520937 2.133223 2 6 0 -2.747447 0.128860 0.995576 3 1 0 -3.152487 -0.260990 0.061077 4 6 0 -1.470846 0.354533 1.369337 5 1 0 -0.537340 0.201305 0.826735 6 6 0 -1.486823 0.901323 2.763221 7 8 0 -4.840653 0.519743 2.318239 8 8 0 -0.633154 1.263529 3.550102 9 8 0 -2.828035 0.986759 3.188001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497380 0.000000 3 H 2.267492 1.090563 0.000000 4 C 2.304439 1.349199 2.217731 0.000000 5 H 3.380383 2.217731 2.763864 1.090563 0.000000 6 C 2.274159 2.304439 3.380383 1.497380 2.267492 7 O 1.216194 2.506739 2.924762 3.504756 4.565577 8 O 3.404672 3.504756 4.565577 2.506739 2.924762 9 O 1.409463 2.355677 3.382277 2.355677 3.382277 6 7 8 9 6 C 0.000000 7 O 3.404672 0.000000 8 O 1.216194 4.446769 0.000000 9 O 1.409463 2.241701 2.241701 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000365 -0.123716 1.137080 2 6 0 -0.000365 1.300454 0.674599 3 1 0 0.001858 2.130517 1.381932 4 6 0 -0.000365 1.300454 -0.674599 5 1 0 0.001858 2.130517 -1.381932 6 6 0 -0.000365 -0.123716 -1.137080 7 8 0 -0.000099 -0.670587 2.223385 8 8 0 -0.000099 -0.670587 -2.223385 9 8 0 0.000827 -0.956563 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4016971 2.4780529 1.7865082 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.0073441130 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 4.856175 Diff= 0.520D+00 RMSDP= 0.283D+00. It= 2 PL= 0.476D-01 DiagD=T ESCF= -2.730224 Diff=-0.759D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253445 Diff=-0.523D+00 RMSDP= 0.415D-02. It= 4 PL= 0.421D-02 DiagD=F ESCF= -3.345577 Diff=-0.921D-01 RMSDP= 0.469D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315131 Diff= 0.304D-01 RMSDP= 0.195D-03. It= 6 PL= 0.833D-03 DiagD=F ESCF= -3.315369 Diff=-0.237D-03 RMSDP= 0.187D-03. It= 7 PL= 0.479D-04 DiagD=F ESCF= -3.315506 Diff=-0.137D-03 RMSDP= 0.103D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315440 Diff= 0.663D-04 RMSDP= 0.486D-05. It= 9 PL= 0.136D-04 DiagD=F ESCF= -3.315440 Diff=-0.132D-06 RMSDP= 0.543D-05. It= 10 PL= 0.208D-05 DiagD=F ESCF= -3.315440 Diff=-0.103D-06 RMSDP= 0.406D-06. It= 11 PL= 0.106D-05 DiagD=F ESCF= -3.315440 Diff= 0.520D-07 RMSDP= 0.235D-06. It= 12 PL= 0.566D-06 DiagD=F ESCF= -3.315440 Diff=-0.299D-09 RMSDP= 0.317D-06. It= 13 PL= 0.592D-07 DiagD=F ESCF= -3.315440 Diff=-0.324D-09 RMSDP= 0.471D-07. Energy= -0.121842557967 NIter= 14. Dipole moment= 0.000617 1.800593 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001007667 0.000131565 0.000008623 2 6 0.000580280 0.000187714 0.000093705 3 1 0.000162339 -0.000071512 0.000045043 4 6 -0.000567286 -0.000015148 -0.000242278 5 1 -0.000129316 -0.000123070 -0.000040346 6 6 -0.000842787 -0.000195552 -0.000533149 7 8 -0.000492536 -0.000007669 0.000132107 8 8 0.000322552 0.000136420 0.000370746 9 8 -0.000040912 -0.000042749 0.000165548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007667 RMS 0.000357209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000910857 RMS 0.000236285 Search for a local minimum. Step number 8 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8976699E-05 0.2354677E-04 0.3812284 Update second derivatives using D2CorL and points 7 8 Trust test= 6.09D-01 RLast= 1.67D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 2.09860619D-07. Quartic linear search produced a step of -0.29265. Iteration 1 RMS(Cart)= 0.00092100 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82964 0.00002 0.00028 -0.00014 0.00014 2.82978 R2 2.29827 0.00051 0.00030 0.00017 0.00048 2.29875 R3 2.66350 -0.00028 -0.00072 0.00026 -0.00046 2.66304 R4 2.06087 -0.00007 -0.00030 0.00016 -0.00014 2.06073 R5 2.54962 -0.00091 -0.00085 -0.00019 -0.00104 2.54857 R6 2.06087 -0.00007 -0.00030 0.00016 -0.00014 2.06073 R7 2.82964 0.00002 0.00028 -0.00014 0.00014 2.82978 R8 2.29827 0.00051 0.00030 0.00017 0.00048 2.29875 R9 2.66350 -0.00028 -0.00072 0.00026 -0.00046 2.66304 A1 2.35117 -0.00006 -0.00120 0.00088 -0.00032 2.35085 A2 1.88897 0.00022 0.00059 0.00010 0.00069 1.88966 A3 2.04304 -0.00017 0.00061 -0.00099 -0.00037 2.04267 A4 2.12186 0.00016 0.00044 0.00034 0.00079 2.12265 A5 1.88479 -0.00003 -0.00027 0.00004 -0.00023 1.88456 A6 2.27653 -0.00013 -0.00017 -0.00039 -0.00056 2.27597 A7 2.27653 -0.00013 -0.00017 -0.00038 -0.00056 2.27597 A8 1.88479 -0.00003 -0.00027 0.00004 -0.00023 1.88456 A9 2.12186 0.00016 0.00044 0.00034 0.00079 2.12265 A10 2.35117 -0.00006 -0.00120 0.00088 -0.00032 2.35085 A11 1.88897 0.00022 0.00059 0.00010 0.00069 1.88966 A12 2.04304 -0.00017 0.00061 -0.00099 -0.00037 2.04267 A13 1.87725 -0.00039 -0.00063 -0.00029 -0.00092 1.87633 D1 0.00208 -0.00003 -0.00170 -0.00050 -0.00219 -0.00011 D2 3.14129 0.00006 0.00015 0.00000 0.00017 3.14145 D3 -3.13831 -0.00013 -0.00226 -0.00113 -0.00339 3.14148 D4 -0.00143 0.00005 0.00066 0.00099 0.00166 0.00023 D5 3.14112 -0.00003 0.00021 0.00048 0.00070 -3.14137 D6 -3.13892 -0.00011 -0.00207 -0.00054 -0.00264 -3.14156 D7 0.00000 0.00001 0.00000 0.00004 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D9 -3.14129 -0.00006 -0.00015 -0.00002 -0.00017 -3.14145 D10 -0.00089 0.00002 0.00041 0.00057 0.00103 0.00014 D11 -0.00208 0.00004 0.00170 0.00049 0.00219 0.00011 D12 0.00143 -0.00004 -0.00066 -0.00096 -0.00166 -0.00023 D13 -3.14112 0.00002 -0.00021 -0.00049 -0.00070 3.14137 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.002053 0.001800 NO RMS Displacement 0.000926 0.001200 YES Predicted change in Energy=-1.985657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638127 0.521475 2.133322 2 6 0 -2.747221 0.129803 0.995231 3 1 0 -3.151563 -0.261814 0.061252 4 6 0 -1.471141 0.355383 1.368839 5 1 0 -0.537902 0.200219 0.826474 6 6 0 -1.487431 0.901666 2.762998 7 8 0 -4.840408 0.519907 2.318406 8 8 0 -0.633487 1.263591 3.550100 9 8 0 -2.828119 0.985743 3.188901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497455 0.000000 3 H 2.267986 1.090492 0.000000 4 C 2.303877 1.348647 2.216874 0.000000 5 H 3.379712 2.216874 2.762293 1.090492 0.000000 6 C 2.273001 2.303877 3.379712 1.497455 2.267986 7 O 1.216445 2.506872 2.925412 3.504384 4.565044 8 O 3.403801 3.504384 4.565044 2.506872 2.925412 9 O 1.409222 2.356134 3.382780 2.356134 3.382780 6 7 8 9 6 C 0.000000 7 O 3.403801 0.000000 8 O 1.216445 4.446158 0.000000 9 O 1.409222 2.241445 2.241445 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000037 -0.123713 1.136500 2 6 0 0.000277 1.300634 0.674324 3 1 0 0.000489 2.131040 1.381147 4 6 0 0.000277 1.300634 -0.674324 5 1 0 0.000489 2.131040 -1.381147 6 6 0 -0.000037 -0.123713 -1.136500 7 8 0 -0.000037 -0.670600 2.223079 8 8 0 -0.000037 -0.670600 -2.223079 9 8 0 -0.000409 -0.956943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994465 2.4791271 1.7868908 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A' symmetry. There are 14 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 139.0147314530 Hartrees. NAtoms= 9 NActive= 9 NUniq= 5 SFac= 2.43D+00 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= 4.851425 Diff= 0.515D+00 RMSDP= 0.283D+00. It= 2 PL= 0.475D-01 DiagD=T ESCF= -2.730144 Diff=-0.758D+01 RMSDP= 0.814D-02. It= 3 PL= 0.175D-01 DiagD=F ESCF= -3.253458 Diff=-0.523D+00 RMSDP= 0.416D-02. It= 4 PL= 0.420D-02 DiagD=F ESCF= -3.345741 Diff=-0.923D-01 RMSDP= 0.468D-03. It= 5 PL= 0.160D-02 DiagD=F ESCF= -3.315189 Diff= 0.306D-01 RMSDP= 0.194D-03. It= 6 PL= 0.829D-03 DiagD=F ESCF= -3.315425 Diff=-0.236D-03 RMSDP= 0.185D-03. It= 7 PL= 0.470D-04 DiagD=F ESCF= -3.315561 Diff=-0.136D-03 RMSDP= 0.101D-04. It= 8 PL= 0.239D-04 DiagD=F ESCF= -3.315495 Diff= 0.654D-04 RMSDP= 0.467D-05. It= 9 PL= 0.133D-04 DiagD=F ESCF= -3.315495 Diff=-0.123D-06 RMSDP= 0.512D-05. It= 10 PL= 0.209D-05 DiagD=F ESCF= -3.315495 Diff=-0.925D-07 RMSDP= 0.351D-06. It= 11 PL= 0.103D-05 DiagD=F ESCF= -3.315495 Diff= 0.467D-07 RMSDP= 0.187D-06. It= 12 PL= 0.575D-06 DiagD=F ESCF= -3.315495 Diff=-0.194D-09 RMSDP= 0.239D-06. It= 13 PL= 0.555D-07 DiagD=F ESCF= -3.315495 Diff=-0.197D-09 RMSDP= 0.324D-07. Energy= -0.121844597838 NIter= 14. Dipole moment= 0.000394 1.800946 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058838 -0.000018376 -0.000035852 2 6 -0.000061282 0.000009662 0.000022446 3 1 0.000041067 -0.000001455 -0.000007169 4 6 0.000033622 0.000026438 0.000050232 5 1 -0.000028247 -0.000013707 -0.000027462 6 6 -0.000021903 -0.000032649 -0.000059490 7 8 -0.000054787 0.000001287 0.000014348 8 8 0.000035383 0.000017226 0.000040747 9 8 -0.000002691 0.000011575 0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061282 RMS 0.000032727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056330 RMS 0.000021420 Search for a local minimum. Step number 9 out of a maximum of 45 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1078065E-06 0.8321662E-06 0.1295492 Update second derivatives using D2CorL and points 8 9 Trust test= 1.03D+00 RLast= 6.48D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.38058762D-08. Quartic linear search produced a step of 0.02444. Iteration 1 RMS(Cart)= 0.00019278 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82978 -0.00002 0.00000 -0.00012 -0.00011 2.82967 R2 2.29875 0.00006 0.00001 0.00006 0.00007 2.29882 R3 2.66304 0.00001 -0.00001 0.00005 0.00004 2.66308 R4 2.06073 -0.00001 0.00000 -0.00002 -0.00002 2.06071 R5 2.54857 0.00000 -0.00003 0.00003 0.00000 2.54858 R6 2.06073 -0.00001 0.00000 -0.00002 -0.00002 2.06071 R7 2.82978 -0.00002 0.00000 -0.00012 -0.00011 2.82967 R8 2.29875 0.00006 0.00001 0.00006 0.00007 2.29882 R9 2.66304 0.00001 -0.00001 0.00005 0.00004 2.66308 A1 2.35085 0.00001 -0.00001 0.00007 0.00006 2.35091 A2 1.88966 -0.00001 0.00002 -0.00007 -0.00005 1.88962 A3 2.04267 0.00000 -0.00001 0.00000 -0.00001 2.04266 A4 2.12265 0.00004 0.00002 0.00026 0.00028 2.12293 A5 1.88456 0.00001 -0.00001 0.00004 0.00003 1.88459 A6 2.27597 -0.00005 -0.00001 -0.00029 -0.00031 2.27567 A7 2.27597 -0.00005 -0.00001 -0.00030 -0.00031 2.27567 A8 1.88456 0.00001 -0.00001 0.00004 0.00003 1.88459 A9 2.12265 0.00004 0.00002 0.00026 0.00028 2.12293 A10 2.35085 0.00001 -0.00001 0.00007 0.00006 2.35091 A11 1.88966 -0.00001 0.00002 -0.00007 -0.00005 1.88962 A12 2.04267 0.00000 -0.00001 0.00000 -0.00001 2.04266 A13 1.87633 0.00001 -0.00002 0.00005 0.00003 1.87636 D1 -0.00011 0.00000 -0.00005 0.00022 0.00017 0.00006 D2 3.14145 0.00000 0.00000 0.00024 0.00025 -3.14149 D3 3.14148 0.00000 -0.00008 0.00021 0.00013 -3.14158 D4 0.00023 -0.00001 0.00004 -0.00038 -0.00033 -0.00011 D5 -3.14137 0.00000 0.00002 -0.00038 -0.00036 3.14145 D6 -3.14156 0.00000 -0.00006 -0.00001 -0.00009 3.14154 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 D9 -3.14145 0.00000 0.00000 -0.00024 -0.00025 3.14149 D10 0.00014 0.00000 0.00003 -0.00023 -0.00021 -0.00007 D11 0.00011 0.00000 0.00005 -0.00023 -0.00017 -0.00006 D12 -0.00023 0.00001 -0.00004 0.00038 0.00033 0.00011 D13 3.14137 0.00000 -0.00002 0.00038 0.00036 -3.14145 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000552 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-3.702103D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.2164 -DE/DX = 0.0001 ! ! R3 R(1,9) 1.4092 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3486 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4975 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2164 -DE/DX = 0.0001 ! ! R9 R(6,9) 1.4092 -DE/DX = 0.0 ! ! A1 A(2,1,7) 134.694 -DE/DX = 0.0 ! ! A2 A(2,1,9) 108.2698 -DE/DX = 0.0 ! ! A3 A(7,1,9) 117.0362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6189 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.9774 -DE/DX = 0.0 ! ! A6 A(3,2,4) 130.4037 -DE/DX = 0.0 ! ! A7 A(2,4,5) 130.4037 -DE/DX = 0.0 ! ! A8 A(2,4,6) 107.9774 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6189 -DE/DX = 0.0 ! ! A10 A(4,6,8) 134.694 -DE/DX = 0.0 ! ! A11 A(4,6,9) 108.2698 -DE/DX = 0.0 ! ! A12 A(8,6,9) 117.0362 -DE/DX = 0.0 ! ! A13 A(1,9,6) 107.5057 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -0.0062 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) -180.008 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -180.0063 -DE/DX = 0.0 ! ! D4 D(2,1,9,6) 0.013 -DE/DX = 0.0 ! ! D5 D(7,1,9,6) 180.0129 -DE/DX = 0.0 ! ! D6 D(1,2,4,5) 180.002 -DE/DX = 0.0 ! ! D7 D(1,2,4,6) 0.0 -DE/DX = 0.0 ! ! D8 D(3,2,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(2,4,6,8) 180.008 -DE/DX = 0.0 ! ! D10 D(2,4,6,9) 0.0081 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) 0.0062 -DE/DX = 0.0 ! ! D12 D(4,6,9,1) -0.013 -DE/DX = 0.0 ! ! D13 D(8,6,9,1) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638127 0.521475 2.133322 2 6 0 -2.747221 0.129803 0.995231 3 1 0 -3.151563 -0.261814 0.061252 4 6 0 -1.471141 0.355383 1.368839 5 1 0 -0.537902 0.200219 0.826474 6 6 0 -1.487431 0.901666 2.762998 7 8 0 -4.840408 0.519907 2.318406 8 8 0 -0.633487 1.263591 3.550100 9 8 0 -2.828119 0.985743 3.188901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497455 0.000000 3 H 2.267986 1.090492 0.000000 4 C 2.303877 1.348647 2.216874 0.000000 5 H 3.379712 2.216874 2.762293 1.090492 0.000000 6 C 2.273001 2.303877 3.379712 1.497455 2.267986 7 O 1.216445 2.506872 2.925412 3.504384 4.565044 8 O 3.403801 3.504384 4.565044 2.506872 2.925412 9 O 1.409222 2.356134 3.382780 2.356134 3.382780 6 7 8 9 6 C 0.000000 7 O 3.403801 0.000000 8 O 1.216445 4.446158 0.000000 9 O 1.409222 2.241445 2.241445 0.000000 Stoichiometry C4H2O3 Framework group CS[SG(O),X(C4H2O2)] Deg. of freedom 11 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000037 -0.123713 1.136500 2 6 0 0.000277 1.300634 0.674324 3 1 0 0.000489 2.131040 1.381147 4 6 0 0.000277 1.300634 -0.674324 5 1 0 0.000489 2.131040 -1.381147 6 6 0 -0.000037 -0.123713 -1.136500 7 8 0 -0.000037 -0.670600 2.223079 8 8 0 -0.000037 -0.670600 -2.223079 9 8 0 -0.000409 -0.956943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3994465 2.4791271 1.7868908 ********************************************************************** 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 -- -1.56167 -1.46450 -1.39458 -1.28145 -0.99104 Alpha occ. eigenvalues -- -0.85091 -0.84149 -0.69443 -0.65611 -0.65403 Alpha occ. eigenvalues -- -0.61332 -0.57422 -0.56927 -0.56434 -0.47703 Alpha occ. eigenvalues -- -0.45214 -0.44345 -0.44185 Alpha virt. eigenvalues -- -0.05948 0.03456 0.03506 0.04416 0.06286 Alpha virt. eigenvalues -- 0.08131 0.11907 0.12559 0.13331 0.17667 Alpha virt. eigenvalues -- 0.20775 0.21031 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687734 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153096 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153096 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809162 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687734 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 O 6.223874 0.000000 0.000000 8 O 0.000000 6.223874 0.000000 9 O 0.000000 0.000000 6.252268 Mulliken atomic charges: 1 1 C 0.312266 2 C -0.153096 3 H 0.190838 4 C -0.153096 5 H 0.190838 6 C 0.312266 7 O -0.223874 8 O -0.223874 9 O -0.252268 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.312266 2 C 0.037742 3 H 0.000000 4 C 0.037742 5 H 0.000000 6 C 0.312266 7 O -0.223874 8 O -0.223874 9 O -0.252268 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H2O3|PCUSER|21-Mar-2011|0||# opt am1 geom =connectivity||Title Card Required||0,1|C,-3.6381271218,0.5214745873,2 .1333218449|C,-2.7472212776,0.1298028982,0.9952306248|H,-3.1515625064, -0.2618139437,0.0612517858|C,-1.4711414886,0.3553833833,1.3688386763|H ,-0.5379015558,0.2002190028,0.8264741358|C,-1.4874309421,0.9016663994, 2.7629983086|O,-4.8404083886,0.5199074879,2.3184058753|O,-0.633486796, 1.2635909327,3.5500998433|O,-2.8281187565,0.9857425971,3.1889010282||V ersion=IA32W-G03RevE.01|State=1-A'|HF=-0.1218446|RMSD=0.000e+000|RMSF= 3.273e-005|Thermal=0.|Dipole=0.5735296,-0.5929783,-1.6008896|PG=CS [SG (O1),X(C4H2O2)]||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 16:13:07 2011.