Entering Link 1 = C:\G09W\l1.exe PID= 5080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 12-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Diels_Alder\Ethene\Maleic_anhydride_AM1_opt_freq.chk -------------- # opt freq am1 -------------- 1/14=-1,18=20,19=15,26=1,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- Maleic anhydride AM1 optimisation frequency ------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.4946 -0.54793 2.07184 C 1.41423 1.37068 3.18531 O 0.57318 0.23095 2.84211 O 1.15519 2.18423 4.10977 O 1.31387 -1.75166 1.75256 C 2.74492 0.25567 1.72865 H 3.63654 0.03347 1.18044 C 2.63742 1.49541 2.26501 H 3.32217 2.27025 1.99 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4314 estimate D2E/DX2 ! ! R2 R(1,5) 1.2584 estimate D2E/DX2 ! ! R3 R(1,6) 1.5254 estimate D2E/DX2 ! ! R4 R(2,3) 1.4574 estimate D2E/DX2 ! ! R5 R(2,4) 1.2584 estimate D2E/DX2 ! ! R6 R(2,8) 1.5358 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.3551 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(3,1,5) 124.3724 estimate D2E/DX2 ! ! A2 A(3,1,6) 111.2256 estimate D2E/DX2 ! ! A3 A(5,1,6) 124.3718 estimate D2E/DX2 ! ! A4 A(3,2,4) 124.0398 estimate D2E/DX2 ! ! A5 A(3,2,8) 112.4581 estimate D2E/DX2 ! ! A6 A(4,2,8) 123.4802 estimate D2E/DX2 ! ! A7 A(1,3,2) 100.4142 estimate D2E/DX2 ! ! A8 A(1,6,7) 133.5422 estimate D2E/DX2 ! ! A9 A(1,6,8) 109.1412 estimate D2E/DX2 ! ! A10 A(7,6,8) 117.3161 estimate D2E/DX2 ! ! A11 A(2,8,6) 103.0661 estimate D2E/DX2 ! ! A12 A(2,8,9) 136.2627 estimate D2E/DX2 ! ! A13 A(6,8,9) 120.6648 estimate D2E/DX2 ! ! D1 D(5,1,3,2) 166.2742 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -11.7976 estimate D2E/DX2 ! ! D3 D(3,1,6,7) -179.7888 estimate D2E/DX2 ! ! D4 D(3,1,6,8) 0.49 estimate D2E/DX2 ! ! D5 D(5,1,6,7) 2.1394 estimate D2E/DX2 ! ! D6 D(5,1,6,8) -177.5818 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -162.765 estimate D2E/DX2 ! ! D8 D(8,2,3,1) 18.8868 estimate D2E/DX2 ! ! D9 D(3,2,8,6) -19.3757 estimate D2E/DX2 ! ! D10 D(3,2,8,9) 159.6548 estimate D2E/DX2 ! ! D11 D(4,2,8,6) 162.2654 estimate D2E/DX2 ! ! D12 D(4,2,8,9) -18.7041 estimate D2E/DX2 ! ! D13 D(1,6,8,2) 10.6003 estimate D2E/DX2 ! ! D14 D(1,6,8,9) -168.6205 estimate D2E/DX2 ! ! D15 D(7,6,8,2) -169.1722 estimate D2E/DX2 ! ! D16 D(7,6,8,9) 11.6069 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494600 -0.547929 2.071839 2 6 0 1.414226 1.370684 3.185312 3 8 0 0.573178 0.230946 2.842109 4 8 0 1.155195 2.184229 4.109767 5 8 0 1.313874 -1.751661 1.752561 6 6 0 2.744920 0.255673 1.728648 7 1 0 3.636544 0.033470 1.180439 8 6 0 2.637420 1.495407 2.265015 9 1 0 3.322174 2.270248 1.990000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.219765 0.000000 3 O 1.431426 1.457447 0.000000 4 O 3.425352 1.258400 2.400212 0.000000 5 O 1.258400 3.436842 2.380436 4.590515 0.000000 6 C 1.525404 2.266244 2.440670 3.451997 2.465331 7 H 2.391766 3.278163 3.490609 4.400434 2.984763 8 C 2.349166 1.535808 2.488573 2.464666 3.543704 9 H 3.359888 2.424511 3.527297 3.032592 4.501711 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355059 2.076491 0.000000 9 H 2.111881 2.399457 1.070000 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117473 -0.170985 0.022507 2 6 0 1.102153 -0.195549 0.018690 3 8 0 -0.034104 -1.078352 0.250492 4 8 0 2.273663 -0.598464 -0.202208 5 8 0 -2.315728 -0.520873 -0.136653 6 6 0 -0.624455 1.270742 -0.049691 7 1 0 -1.113678 2.210403 -0.200020 8 6 0 0.720598 1.289072 0.113660 9 1 0 1.238090 2.211435 0.275985 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2609588 2.3614214 1.7414787 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 174.9705724633 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.802363499114E-01 A.U. after 15 cycles Convg = 0.2770D-08 -V/T = 0.9966 ********************************************************************** 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 -- -1.52950 -1.42747 -1.37579 -1.28681 -0.96366 Alpha occ. eigenvalues -- -0.86230 -0.83096 -0.69100 -0.65597 -0.64312 Alpha occ. eigenvalues -- -0.60915 -0.57654 -0.56512 -0.54467 -0.48297 Alpha occ. eigenvalues -- -0.44795 -0.44730 -0.43450 Alpha virt. eigenvalues -- -0.05888 0.01291 0.02089 0.02693 0.04676 Alpha virt. eigenvalues -- 0.08630 0.11987 0.12453 0.13878 0.15726 Alpha virt. eigenvalues -- 0.19467 0.19955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.690846 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.699591 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.185625 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.236796 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.241113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.175569 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.814459 0.000000 0.000000 8 C 0.000000 4.154569 0.000000 9 H 0.000000 0.000000 0.801431 Mulliken atomic charges: 1 1 C 0.309154 2 C 0.300409 3 O -0.185625 4 O -0.236796 5 O -0.241113 6 C -0.175569 7 H 0.185541 8 C -0.154569 9 H 0.198569 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.309154 2 C 0.300409 3 O -0.185625 4 O -0.236796 5 O -0.241113 6 C 0.009972 8 C 0.044000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2386 Y= 4.0231 Z= 0.3096 Tot= 4.0420 N-N= 1.749705724633D+02 E-N=-2.978282776364D+02 KE=-2.352377502167D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014206318 -0.067712875 -0.026381480 2 6 -0.013808468 0.078273742 0.035602633 3 8 0.069742635 0.015611341 -0.004087478 4 8 -0.000065728 -0.068125849 -0.057556077 5 8 -0.007097426 0.081378271 0.028345418 6 6 -0.026568938 0.015568845 0.014140948 7 1 0.003813074 -0.024554845 -0.015534025 8 6 -0.040528084 -0.052760107 0.011581476 9 1 0.000306616 0.022321477 0.013888585 ------------------------------------------------------------------- Cartesian Forces: Max 0.081378271 RMS 0.038911561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.086311541 RMS 0.027118680 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00497 0.00694 0.00842 0.01272 0.01331 Eigenvalues --- 0.01716 0.15996 0.16000 0.22506 0.24329 Eigenvalues --- 0.24985 0.24991 0.28104 0.29391 0.35985 Eigenvalues --- 0.37230 0.37230 0.39262 0.51929 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-6.11426350D-02 EMin= 4.96600763D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.06588699 RMS(Int)= 0.00313324 Iteration 2 RMS(Cart)= 0.00337734 RMS(Int)= 0.00113584 Iteration 3 RMS(Cart)= 0.00000595 RMS(Int)= 0.00113583 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70500 -0.03137 0.00000 -0.05371 -0.05343 2.65157 R2 2.37803 -0.08402 0.00000 -0.07434 -0.07434 2.30369 R3 2.88260 -0.03256 0.00000 -0.06882 -0.06879 2.81381 R4 2.75418 -0.04781 0.00000 -0.08558 -0.08527 2.66891 R5 2.37803 -0.08631 0.00000 -0.07638 -0.07638 2.30166 R6 2.90226 -0.03240 0.00000 -0.06939 -0.06972 2.83253 R7 2.02201 0.01624 0.00000 0.02861 0.02861 2.05062 R8 2.56069 0.01214 0.00000 0.01764 0.01735 2.57804 R9 2.02201 0.01279 0.00000 0.02254 0.02254 2.04455 A1 2.17071 -0.01821 0.00000 -0.04515 -0.04507 2.12563 A2 1.94125 -0.01162 0.00000 -0.02716 -0.02748 1.91377 A3 2.17070 0.02990 0.00000 0.07289 0.07298 2.24368 A4 2.16490 -0.01638 0.00000 -0.04064 -0.04125 2.12365 A5 1.96276 -0.02022 0.00000 -0.04737 -0.04899 1.91377 A6 2.15514 0.03684 0.00000 0.09022 0.08929 2.24442 A7 1.75256 0.03319 0.00000 0.07939 0.07977 1.83232 A8 2.33075 -0.01859 0.00000 -0.07385 -0.07345 2.25730 A9 1.90487 -0.01168 0.00000 -0.02112 -0.02199 1.88288 A10 2.04755 0.03026 0.00000 0.09491 0.09529 2.14284 A11 1.79884 0.01327 0.00000 0.04675 0.04524 1.84408 A12 2.37823 -0.02936 0.00000 -0.10213 -0.10159 2.27664 A13 2.10600 0.01604 0.00000 0.05491 0.05540 2.16139 D1 2.90203 0.00394 0.00000 0.04633 0.04558 2.94761 D2 -0.20591 0.00088 0.00000 0.02623 0.02612 -0.17979 D3 -3.13791 0.00130 0.00000 0.00577 0.00640 -3.13151 D4 0.00855 0.00134 0.00000 0.02044 0.02081 0.02936 D5 0.03734 -0.00066 0.00000 -0.01162 -0.01183 0.02551 D6 -3.09939 -0.00061 0.00000 0.00306 0.00258 -3.09681 D7 -2.84078 0.00327 0.00000 0.01390 0.00953 -2.83126 D8 0.32964 -0.00633 0.00000 -0.07128 -0.07040 0.25923 D9 -0.33817 0.01101 0.00000 0.09278 0.09169 -0.24648 D10 2.78650 0.00692 0.00000 0.05807 0.05949 2.84600 D11 2.83206 0.00248 0.00000 0.01065 0.00741 2.83947 D12 -0.32645 -0.00160 0.00000 -0.02406 -0.02480 -0.35124 D13 0.18501 -0.00478 0.00000 -0.05687 -0.05876 0.12625 D14 -2.94298 -0.00095 0.00000 -0.02708 -0.02735 -2.97034 D15 -2.95261 -0.00461 0.00000 -0.04443 -0.04500 -2.99761 D16 0.20258 -0.00078 0.00000 -0.01464 -0.01360 0.18898 Item Value Threshold Converged? Maximum Force 0.086312 0.000450 NO RMS Force 0.027119 0.000300 NO Maximum Displacement 0.191740 0.001800 NO RMS Displacement 0.066316 0.001200 NO Predicted change in Energy=-3.243866D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.540057 -0.542394 2.071887 2 6 0 1.422147 1.401983 3.164478 3 8 0 0.674643 0.247332 2.844039 4 8 0 1.096221 2.142677 4.074768 5 8 0 1.277843 -1.700342 1.795292 6 6 0 2.748946 0.247537 1.708945 7 1 0 3.609833 -0.045484 1.116879 8 6 0 2.632705 1.479207 2.283952 9 1 0 3.289737 2.310552 2.065449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.233441 0.000000 3 O 1.403150 1.412325 0.000000 4 O 3.379072 1.217983 2.298859 0.000000 5 O 1.219059 3.394100 2.292849 4.471889 0.000000 6 C 1.489003 2.282918 2.364566 3.452561 2.442505 7 H 2.333010 3.327730 3.418211 4.455940 2.938874 8 C 2.307753 1.498913 2.380173 2.451122 3.490554 9 H 3.346748 2.349734 3.420789 2.979440 4.495328 6 7 8 9 6 C 0.000000 7 H 1.085141 0.000000 8 C 1.364242 2.154419 0.000000 9 H 2.162309 2.559912 1.081928 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115535 -0.153182 0.011268 2 6 0 1.117747 -0.161940 0.036441 3 8 0 -0.010076 -0.993770 0.211765 4 8 0 2.225726 -0.622390 -0.172966 5 8 0 -2.245576 -0.595227 -0.105818 6 6 0 -0.662979 1.264237 -0.045711 7 1 0 -1.248149 2.168228 -0.179526 8 6 0 0.695437 1.275599 0.079720 9 1 0 1.279533 2.174592 0.225364 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4915200 2.4569335 1.8023803 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9686856462 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.110581012887 A.U. after 13 cycles Convg = 0.7001D-08 -V/T = 0.9953 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014241476 -0.019051759 -0.013815241 2 6 0.007126278 0.027244090 0.000032873 3 8 0.007739055 0.000651405 0.008491364 4 8 -0.012226925 -0.008674441 -0.001199247 5 8 -0.012908895 0.004175411 0.006229307 6 6 0.004515181 0.030130157 0.008447578 7 1 -0.003372550 -0.011519360 -0.006312929 8 6 -0.004192903 -0.032688601 -0.012371141 9 1 -0.000920717 0.009733097 0.010497435 ------------------------------------------------------------------- Cartesian Forces: Max 0.032688601 RMS 0.013277104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020605101 RMS 0.007907991 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.03D-02 DEPred=-3.24D-02 R= 9.35D-01 SS= 1.41D+00 RLast= 3.42D-01 DXNew= 5.0454D-01 1.0266D+00 Trust test= 9.35D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00660 0.00872 0.01343 0.01382 Eigenvalues --- 0.01824 0.14333 0.15988 0.21619 0.22869 Eigenvalues --- 0.24718 0.24990 0.28218 0.30870 0.37101 Eigenvalues --- 0.37214 0.37755 0.42386 0.52111 0.80209 Eigenvalues --- 0.97570 RFO step: Lambda=-1.09691014D-02 EMin= 4.82549730D-03 Quartic linear search produced a step of 0.32985. Iteration 1 RMS(Cart)= 0.08185309 RMS(Int)= 0.00560687 Iteration 2 RMS(Cart)= 0.00617726 RMS(Int)= 0.00157661 Iteration 3 RMS(Cart)= 0.00002497 RMS(Int)= 0.00157639 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65157 0.00201 -0.01763 0.02492 0.00794 2.65951 R2 2.30369 -0.00260 -0.02452 0.01839 -0.00614 2.29755 R3 2.81381 0.00474 -0.02269 0.04422 0.02232 2.83612 R4 2.66891 -0.00470 -0.02813 0.01602 -0.01245 2.65646 R5 2.30166 -0.00290 -0.02519 0.01853 -0.00667 2.29499 R6 2.83253 -0.00019 -0.02300 0.02598 0.00207 2.83460 R7 2.05062 0.00388 0.00944 0.00314 0.01258 2.06319 R8 2.57804 -0.00310 0.00572 -0.01381 -0.00827 2.56978 R9 2.04455 0.00480 0.00744 0.00842 0.01585 2.06040 A1 2.12563 -0.01319 -0.01487 -0.05094 -0.06520 2.06043 A2 1.91377 -0.00714 -0.00907 -0.01918 -0.02964 1.88413 A3 2.24368 0.02035 0.02407 0.07026 0.09494 2.33862 A4 2.12365 -0.01292 -0.01361 -0.05184 -0.06372 2.05993 A5 1.91377 -0.00784 -0.01616 -0.01175 -0.03218 1.88159 A6 2.24442 0.02061 0.02945 0.06453 0.09552 2.33994 A7 1.83232 0.01017 0.02631 0.03365 0.05648 1.88881 A8 2.25730 -0.01237 -0.02423 -0.06310 -0.08624 2.17106 A9 1.88288 -0.00128 -0.00725 0.00610 -0.00337 1.87952 A10 2.14284 0.01365 0.03143 0.05697 0.08947 2.23232 A11 1.84408 0.00745 0.01492 0.02926 0.04024 1.88433 A12 2.27664 -0.01664 -0.03351 -0.07712 -0.10885 2.16779 A13 2.16139 0.00913 0.01827 0.04709 0.06703 2.22843 D1 2.94761 0.00298 0.01503 0.09104 0.10592 3.05353 D2 -0.17979 0.00149 0.00861 0.08038 0.09057 -0.08922 D3 -3.13151 0.00097 0.00211 -0.00458 -0.00198 -3.13348 D4 0.02936 0.00077 0.00686 -0.00420 0.00323 0.03259 D5 0.02551 -0.00027 -0.00390 -0.01482 -0.01882 0.00669 D6 -3.09681 -0.00047 0.00085 -0.01443 -0.01361 -3.11042 D7 -2.83126 -0.00211 0.00314 -0.14767 -0.14685 -2.97811 D8 0.25923 -0.00438 -0.02322 -0.12753 -0.14995 0.10928 D9 -0.24648 0.00547 0.03025 0.12844 0.15687 -0.08961 D10 2.84600 0.00451 0.01962 0.11274 0.13307 2.97907 D11 2.83947 0.00163 0.00244 0.14571 0.14590 2.98537 D12 -0.35124 0.00067 -0.00818 0.13001 0.12211 -0.22913 D13 0.12625 -0.00317 -0.01938 -0.07076 -0.09238 0.03387 D14 -2.97034 -0.00138 -0.00902 -0.05199 -0.06119 -3.03153 D15 -2.99761 -0.00302 -0.01484 -0.06884 -0.08452 -3.08213 D16 0.18898 -0.00123 -0.00448 -0.05007 -0.05332 0.13566 Item Value Threshold Converged? Maximum Force 0.020605 0.000450 NO RMS Force 0.007908 0.000300 NO Maximum Displacement 0.220335 0.001800 NO RMS Displacement 0.082171 0.001200 NO Predicted change in Energy=-9.805860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.580352 -0.564075 2.069569 2 6 0 1.437634 1.432027 3.160038 3 8 0 0.770847 0.219379 2.913097 4 8 0 0.979624 2.173044 4.006221 5 8 0 1.214802 -1.695476 1.815593 6 6 0 2.769683 0.260898 1.672897 7 1 0 3.568138 -0.085275 1.013617 8 6 0 2.667803 1.462055 2.302248 9 1 0 3.303250 2.338491 2.172408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279016 0.000000 3 O 1.407352 1.405739 0.000000 4 O 3.406364 1.214456 2.248403 0.000000 5 O 1.215812 3.411519 2.251284 4.451922 0.000000 6 C 1.500812 2.314624 2.352693 3.507850 2.503082 7 H 2.301212 3.383545 3.394949 4.555885 2.962112 8 C 2.311253 1.500007 2.348579 2.501794 3.509707 9 H 3.376958 2.297306 3.384128 2.964706 4.556515 6 7 8 9 6 C 0.000000 7 H 1.091795 0.000000 8 C 1.359867 2.205766 0.000000 9 H 2.202408 2.699557 1.090318 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138147 -0.131104 0.001367 2 6 0 1.140747 -0.130850 0.025053 3 8 0 0.001471 -0.950810 0.101327 4 8 0 2.224565 -0.668354 -0.081398 5 8 0 -2.227224 -0.669404 -0.047028 6 6 0 -0.679782 1.297848 -0.019493 7 1 0 -1.347899 2.158939 -0.083983 8 6 0 0.679404 1.296449 0.023511 9 1 0 1.344078 2.155546 0.118135 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3886598 2.4684092 1.7848186 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9140886941 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.120178859747 A.U. after 14 cycles Convg = 0.9708D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008066459 0.003850547 -0.004094977 2 6 0.010814853 -0.000391905 -0.005417767 3 8 -0.004605029 -0.004698546 0.004524910 4 8 -0.004596304 0.002054867 0.000758871 5 8 -0.002487228 0.000295721 0.000961519 6 6 -0.001241129 0.012025293 0.009542695 7 1 -0.003767187 -0.002391009 -0.000698433 8 6 -0.001947369 -0.011327659 -0.010978294 9 1 -0.000237065 0.000582691 0.005401476 ------------------------------------------------------------------- Cartesian Forces: Max 0.012025293 RMS 0.005708410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011649573 RMS 0.002992256 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.60D-03 DEPred=-9.81D-03 R= 9.79D-01 SS= 1.41D+00 RLast= 4.81D-01 DXNew= 8.4853D-01 1.4420D+00 Trust test= 9.79D-01 RLast= 4.81D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00611 0.00877 0.01414 0.01513 Eigenvalues --- 0.01933 0.11872 0.15969 0.21866 0.22892 Eigenvalues --- 0.24971 0.25923 0.28322 0.31854 0.37177 Eigenvalues --- 0.37211 0.38043 0.42359 0.53216 0.80267 Eigenvalues --- 0.97841 RFO step: Lambda=-2.89772098D-03 EMin= 4.42524678D-03 Quartic linear search produced a step of 0.27097. Iteration 1 RMS(Cart)= 0.05490783 RMS(Int)= 0.02205086 Iteration 2 RMS(Cart)= 0.01401364 RMS(Int)= 0.00195253 Iteration 3 RMS(Cart)= 0.00033990 RMS(Int)= 0.00191307 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00191307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65951 -0.00081 0.00215 -0.00459 -0.00298 2.65653 R2 2.29755 0.00027 -0.00166 -0.00273 -0.00440 2.29315 R3 2.83612 -0.00370 0.00605 -0.02211 -0.01695 2.81918 R4 2.65646 0.00122 -0.00337 0.00343 0.00062 2.65708 R5 2.29499 0.00352 -0.00181 0.00223 0.00042 2.29541 R6 2.83460 -0.00329 0.00056 -0.01846 -0.01702 2.81758 R7 2.06319 -0.00158 0.00341 -0.00567 -0.00227 2.06093 R8 2.56978 -0.01165 -0.00224 -0.02599 -0.02823 2.54154 R9 2.06040 -0.00031 0.00430 -0.00227 0.00203 2.06243 A1 2.06043 -0.00384 -0.01767 -0.01197 -0.02898 2.03144 A2 1.88413 0.00169 -0.00803 0.01331 0.00388 1.88801 A3 2.33862 0.00215 0.02573 -0.00133 0.02505 2.36368 A4 2.05993 -0.00365 -0.01727 -0.00689 -0.03012 2.02981 A5 1.88159 0.00198 -0.00872 0.01678 0.00379 1.88539 A6 2.33994 0.00171 0.02588 0.00101 0.02037 2.36031 A7 1.88881 -0.00558 0.01530 -0.02529 -0.01009 1.87872 A8 2.17106 -0.00498 -0.02337 -0.02304 -0.04608 2.12498 A9 1.87952 0.00183 -0.00091 0.00572 0.00390 1.88342 A10 2.23232 0.00316 0.02424 0.01788 0.04246 2.27478 A11 1.88433 0.00018 0.01090 -0.00689 0.00400 1.88832 A12 2.16779 -0.00405 -0.02950 -0.01401 -0.04469 2.12310 A13 2.22843 0.00394 0.01816 0.02632 0.04332 2.27175 D1 3.05353 0.00104 0.02870 0.03197 0.06069 3.11422 D2 -0.08922 0.00094 0.02454 0.04528 0.07098 -0.01824 D3 -3.13348 0.00035 -0.00054 -0.01743 -0.01968 3.13002 D4 0.03259 -0.00021 0.00087 -0.04071 -0.04074 -0.00816 D5 0.00669 0.00022 -0.00510 -0.00111 -0.00661 0.00009 D6 -3.11042 -0.00033 -0.00369 -0.02439 -0.02767 -3.13809 D7 -2.97811 -0.00174 -0.03979 -0.20402 -0.24014 3.06494 D8 0.10928 -0.00108 -0.04063 -0.03224 -0.07349 0.03579 D9 -0.08961 0.00055 0.04251 0.00491 0.04785 -0.04176 D10 2.97907 0.00169 0.03606 0.08082 0.11459 3.09366 D11 2.98537 0.00113 0.03954 0.21580 0.25780 -3.04001 D12 -0.22913 0.00227 0.03309 0.29171 0.32455 0.09541 D13 0.03387 -0.00021 -0.02503 0.02111 -0.00418 0.02968 D14 -3.03153 -0.00097 -0.01658 -0.05596 -0.07351 -3.10504 D15 -3.08213 -0.00064 -0.02290 -0.00248 -0.02597 -3.10810 D16 0.13566 -0.00139 -0.01445 -0.07954 -0.09530 0.04037 Item Value Threshold Converged? Maximum Force 0.011650 0.000450 NO RMS Force 0.002992 0.000300 NO Maximum Displacement 0.207604 0.001800 NO RMS Displacement 0.067195 0.001200 NO Predicted change in Energy=-2.151529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599025 -0.559415 2.071075 2 6 0 1.478313 1.413038 3.187419 3 8 0 0.833445 0.179265 2.990008 4 8 0 0.902551 2.213880 3.896362 5 8 0 1.197258 -1.673526 1.806715 6 6 0 2.766395 0.274335 1.661551 7 1 0 3.514551 -0.091997 0.957659 8 6 0 2.679709 1.452025 2.305259 9 1 0 3.320886 2.333464 2.249640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.269662 0.000000 3 O 1.405773 1.406066 0.000000 4 O 3.392331 1.214680 2.228432 0.000000 5 O 1.213485 3.392965 2.228313 4.423279 0.000000 6 C 1.491845 2.298712 2.347368 3.497160 2.505479 7 H 2.264379 3.373904 3.375256 4.558024 2.931207 8 C 2.295345 1.490999 2.344673 2.504061 3.495036 9 H 3.371266 2.263115 3.372845 2.928197 4.556527 6 7 8 9 6 C 0.000000 7 H 1.090596 0.000000 8 C 1.344927 2.212915 0.000000 9 H 2.212085 2.754919 1.091392 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.134277 -0.118978 0.005737 2 6 0 1.134857 -0.118681 -0.043190 3 8 0 0.000450 -0.948681 -0.007954 4 8 0 2.211926 -0.676198 0.024246 5 8 0 -2.211317 -0.678022 0.006456 6 6 0 -0.673351 1.299875 0.003234 7 1 0 -1.378025 2.132240 0.001558 8 6 0 0.671568 1.297881 -0.000847 9 1 0 1.376778 2.130376 0.026849 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4052959 2.5009305 1.7990956 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.3238568272 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.120879974023 A.U. after 15 cycles Convg = 0.1866D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000697568 -0.000246106 0.003088087 2 6 -0.009511316 0.004496702 -0.010001564 3 8 -0.002802161 -0.002938119 0.005243789 4 8 0.001339696 0.003465104 0.007331148 5 8 -0.001609196 -0.007527124 -0.003689157 6 6 0.003767387 -0.003138209 -0.005217133 7 1 -0.000385410 0.000359190 -0.000999662 8 6 0.008125754 0.005904348 0.003646005 9 1 0.000377677 -0.000375786 0.000598487 ------------------------------------------------------------------- Cartesian Forces: Max 0.010001564 RMS 0.004604941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008247188 RMS 0.003172301 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -7.01D-04 DEPred=-2.15D-03 R= 3.26D-01 Trust test= 3.26D-01 RLast= 5.38D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.00617 0.00988 0.01523 0.01690 Eigenvalues --- 0.02112 0.10984 0.16002 0.22569 0.22890 Eigenvalues --- 0.24891 0.25780 0.28392 0.32114 0.37200 Eigenvalues --- 0.37298 0.38056 0.43243 0.55686 0.80372 Eigenvalues --- 0.99077 RFO step: Lambda=-2.56182528D-03 EMin= 5.72101762D-03 Quartic linear search produced a step of -0.38099. Iteration 1 RMS(Cart)= 0.04135010 RMS(Int)= 0.00447574 Iteration 2 RMS(Cart)= 0.00349159 RMS(Int)= 0.00303277 Iteration 3 RMS(Cart)= 0.00000670 RMS(Int)= 0.00303277 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00303277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65653 0.00609 0.00114 0.00764 0.00833 2.66485 R2 2.29315 0.00825 0.00168 0.00671 0.00838 2.30154 R3 2.81918 0.00566 0.00646 -0.00642 -0.00116 2.81802 R4 2.65708 0.00610 -0.00024 0.01633 0.01705 2.67413 R5 2.29541 0.00593 -0.00016 0.01090 0.01074 2.30615 R6 2.81758 0.00599 0.00649 -0.00481 0.00265 2.82023 R7 2.06093 0.00026 0.00086 -0.00587 -0.00501 2.05592 R8 2.54154 0.00704 0.01076 -0.02508 -0.01464 2.52691 R9 2.06243 -0.00011 -0.00077 -0.00150 -0.00227 2.06016 A1 2.03144 0.00252 0.01104 -0.01674 -0.00458 2.02687 A2 1.88801 -0.00036 -0.00148 0.01089 0.00692 1.89493 A3 2.36368 -0.00215 -0.00955 0.00559 -0.00281 2.36087 A4 2.02981 0.00210 0.01148 -0.00708 -0.00628 2.02354 A5 1.88539 0.00025 -0.00145 0.02015 0.00911 1.89450 A6 2.36031 -0.00170 -0.00776 0.01223 -0.00617 2.35414 A7 1.87872 0.00031 0.00384 -0.02660 -0.02340 1.85532 A8 2.12498 -0.00025 0.01755 -0.03948 -0.02086 2.10412 A9 1.88342 0.00057 -0.00149 0.01019 0.00627 1.88969 A10 2.27478 -0.00033 -0.01618 0.02920 0.01402 2.28880 A11 1.88832 -0.00065 -0.00152 -0.00624 -0.00795 1.88038 A12 2.12310 0.00031 0.01703 -0.03114 -0.01361 2.10948 A13 2.27175 0.00033 -0.01650 0.03758 0.02158 2.29332 D1 3.11422 0.00145 -0.02312 0.12182 0.09800 -3.07097 D2 -0.01824 0.00092 -0.02704 0.14613 0.11811 0.09987 D3 3.13002 0.00012 0.00750 -0.05480 -0.04633 3.08369 D4 -0.00816 0.00108 0.01552 -0.03229 -0.01713 -0.02528 D5 0.00009 -0.00059 0.00252 -0.02361 -0.02068 -0.02060 D6 -3.13809 0.00037 0.01054 -0.00110 0.00852 -3.12957 D7 3.06494 0.00222 0.09149 -0.01306 0.07773 -3.14052 D8 0.03579 -0.00239 0.02800 -0.19838 -0.16972 -0.13393 D9 -0.04176 0.00316 -0.01823 0.18133 0.16347 0.12172 D10 3.09366 0.00248 -0.04366 0.21238 0.17001 -3.01951 D11 -3.04001 -0.00313 -0.09822 -0.05325 -0.15152 3.09166 D12 0.09541 -0.00381 -0.12365 -0.02220 -0.14498 -0.04957 D13 0.02968 -0.00252 0.00159 -0.08888 -0.08682 -0.05714 D14 -3.10504 -0.00175 0.02801 -0.12312 -0.09412 3.08403 D15 -3.10810 -0.00145 0.00989 -0.06358 -0.05334 3.12175 D16 0.04037 -0.00069 0.03631 -0.09782 -0.06063 -0.02026 Item Value Threshold Converged? Maximum Force 0.008247 0.000450 NO RMS Force 0.003172 0.000300 NO Maximum Displacement 0.146468 0.001800 NO RMS Displacement 0.040949 0.001200 NO Predicted change in Energy=-2.017083D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603539 -0.557512 2.073923 2 6 0 1.431199 1.444587 3.109911 3 8 0 0.856260 0.153708 3.035353 4 8 0 0.912521 2.215068 3.901503 5 8 0 1.209177 -1.679301 1.810484 6 6 0 2.756027 0.287530 1.647952 7 1 0 3.493818 -0.096213 0.946503 8 6 0 2.682060 1.454860 2.295968 9 1 0 3.347530 2.318341 2.304090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.260835 0.000000 3 O 1.410179 1.415091 0.000000 4 O 3.391866 1.220362 2.236646 0.000000 5 O 1.217920 3.390646 2.232661 4.430177 0.000000 6 C 1.491234 2.287198 2.356248 3.491763 2.507506 7 H 2.248784 3.362855 3.373791 4.553805 2.910706 8 C 2.293938 1.492401 2.360769 2.507374 3.496861 9 H 3.371203 2.255020 3.380355 2.914045 4.560409 6 7 8 9 6 C 0.000000 7 H 1.087945 0.000000 8 C 1.337182 2.210393 0.000000 9 H 2.214630 2.773899 1.090191 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.131267 -0.115946 0.008327 2 6 0 1.129240 -0.117935 0.046753 3 8 0 -0.003468 -0.960342 -0.052267 4 8 0 2.214084 -0.675739 0.011350 5 8 0 -2.216087 -0.669527 0.014958 6 6 0 -0.664671 1.300411 0.008660 7 1 0 -1.381350 2.118860 -0.003052 8 6 0 0.672271 1.301369 -0.016620 9 1 0 1.391692 2.118609 -0.071998 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3872174 2.4980874 1.7968453 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.1924917759 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.119834581797 A.U. after 13 cycles Convg = 0.6049D-08 -V/T = 0.9950 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007471974 -0.009218019 0.003868508 2 6 -0.001340436 -0.003081167 0.026599620 3 8 0.000974157 0.008198808 -0.009048236 4 8 0.000833380 -0.000981761 -0.009049095 5 8 0.001961220 0.001020526 -0.001584792 6 6 0.005447470 -0.013378480 -0.007868888 7 1 0.002605673 0.000053774 -0.001538069 8 6 -0.003674976 0.016892437 0.000061454 9 1 0.000665487 0.000493881 -0.001440502 ------------------------------------------------------------------- Cartesian Forces: Max 0.026599620 RMS 0.007927784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017041886 RMS 0.004190701 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.05D-03 DEPred=-2.02D-03 R=-5.18D-01 Trust test=-5.18D-01 RLast= 4.32D-01 DXMaxT set to 4.24D-01 ITU= -1 0 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.61738. Iteration 1 RMS(Cart)= 0.02514072 RMS(Int)= 0.00152170 Iteration 2 RMS(Cart)= 0.00133872 RMS(Int)= 0.00085091 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00085091 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66485 0.00262 -0.00514 0.00000 -0.00498 2.65987 R2 2.30154 -0.00123 -0.00517 0.00000 -0.00517 2.29636 R3 2.81802 0.00536 0.00071 0.00000 0.00108 2.81910 R4 2.67413 -0.00136 -0.01053 0.00000 -0.01080 2.66333 R5 2.30615 -0.00684 -0.00663 0.00000 -0.00663 2.29952 R6 2.82023 0.00499 -0.00164 0.00000 -0.00196 2.81827 R7 2.05592 0.00274 0.00309 0.00000 0.00309 2.05901 R8 2.52691 0.01704 0.00904 0.00000 0.00911 2.53602 R9 2.06016 0.00079 0.00140 0.00000 0.00140 2.06156 A1 2.02687 0.00399 0.00283 0.00000 0.00252 2.02938 A2 1.89493 -0.00253 -0.00427 0.00000 -0.00359 1.89134 A3 2.36087 -0.00141 0.00173 0.00000 0.00142 2.36229 A4 2.02354 0.00333 0.00387 0.00000 0.00698 2.03051 A5 1.89450 -0.00252 -0.00562 0.00000 -0.00308 1.89142 A6 2.35414 0.00028 0.00381 0.00000 0.00692 2.36106 A7 1.85532 0.00806 0.01445 0.00000 0.01454 1.86986 A8 2.10412 0.00257 0.01288 0.00000 0.01262 2.11674 A9 1.88969 -0.00241 -0.00387 0.00000 -0.00325 1.88643 A10 2.28880 -0.00011 -0.00866 0.00000 -0.00891 2.27989 A11 1.88038 0.00016 0.00491 0.00000 0.00487 1.88525 A12 2.10948 0.00105 0.00840 0.00000 0.00842 2.11791 A13 2.29332 -0.00121 -0.01332 0.00000 -0.01330 2.28002 D1 -3.07097 -0.00157 -0.06050 0.00000 -0.06040 -3.13136 D2 0.09987 -0.00275 -0.07292 0.00000 -0.07284 0.02703 D3 3.08369 0.00144 0.02860 0.00000 0.02858 3.11226 D4 -0.02528 -0.00011 0.01058 0.00000 0.01075 -0.01454 D5 -0.02060 -0.00018 0.01277 0.00000 0.01271 -0.00789 D6 -3.12957 -0.00173 -0.00526 0.00000 -0.00512 -3.13469 D7 -3.14052 -0.00201 -0.04799 0.00000 -0.04824 3.09442 D8 -0.13393 0.00466 0.10478 0.00000 0.10476 -0.02917 D9 0.12172 -0.00552 -0.10093 0.00000 -0.10115 0.02056 D10 -3.01951 -0.00421 -0.10496 0.00000 -0.10511 -3.12462 D11 3.09166 0.00322 0.09354 0.00000 0.09343 -3.09810 D12 -0.04957 0.00453 0.08951 0.00000 0.08948 0.03991 D13 -0.05714 0.00330 0.05360 0.00000 0.05356 -0.00358 D14 3.08403 0.00180 0.05811 0.00000 0.05801 -3.14114 D15 3.12175 0.00147 0.03293 0.00000 0.03291 -3.12852 D16 -0.02026 -0.00003 0.03743 0.00000 0.03737 0.01710 Item Value Threshold Converged? Maximum Force 0.017042 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.090785 0.001800 NO RMS Displacement 0.025263 0.001200 NO Predicted change in Energy=-6.461629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.600643 -0.558998 2.072115 2 6 0 1.460360 1.425371 3.157953 3 8 0 0.840917 0.168398 3.007469 4 8 0 0.905859 2.215273 3.899113 5 8 0 1.202283 -1.676204 1.807867 6 6 0 2.762342 0.279473 1.656298 7 1 0 3.506511 -0.093634 0.953310 8 6 0 2.680962 1.453383 2.301497 9 1 0 3.332254 2.328005 2.270066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.266372 0.000000 3 O 1.407543 1.409374 0.000000 4 O 3.393703 1.216855 2.233594 0.000000 5 O 1.215182 3.392507 2.229840 4.427727 0.000000 6 C 1.491805 2.294168 2.351569 3.496293 2.506279 7 H 2.258455 3.369652 3.375444 4.557652 2.923057 8 C 2.295513 1.491365 2.352733 2.506760 3.496352 9 H 3.372306 2.259885 3.378525 2.924704 4.558958 6 7 8 9 6 C 0.000000 7 H 1.089582 0.000000 8 C 1.342002 2.211877 0.000000 9 H 2.213141 2.761983 1.090932 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.133396 -0.117932 0.006753 2 6 0 1.132922 -0.118316 -0.008918 3 8 0 -0.001681 -0.954236 -0.024773 4 8 0 2.214081 -0.676021 0.019250 5 8 0 -2.213635 -0.674478 0.009592 6 6 0 -0.670141 1.300121 0.005459 7 1 0 -1.379608 2.127052 -0.000095 8 6 0 0.671804 1.299971 -0.006829 9 1 0 1.382352 2.127760 -0.011241 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3964081 2.4984939 1.7969429 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2527624163 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121542507393 A.U. after 13 cycles Convg = 0.3442D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002425415 -0.003443261 0.003340619 2 6 -0.006861646 0.001708796 0.003889129 3 8 -0.000709164 0.001836634 -0.000070668 4 8 0.001557010 0.001145474 0.000782749 5 8 -0.000218280 -0.004232626 -0.002859001 6 6 0.004288366 -0.006968141 -0.006097787 7 1 0.000749262 0.000243055 -0.001205035 8 6 0.003155826 0.009782548 0.002432466 9 1 0.000464041 -0.000072478 -0.000212472 ------------------------------------------------------------------- Cartesian Forces: Max 0.009782548 RMS 0.003582021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010590362 RMS 0.002619861 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 ITU= 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00589 0.00823 0.01106 0.01533 0.01713 Eigenvalues --- 0.04910 0.11134 0.16001 0.22449 0.22954 Eigenvalues --- 0.24996 0.26202 0.28366 0.32848 0.37198 Eigenvalues --- 0.37287 0.38114 0.42552 0.59136 0.80826 Eigenvalues --- 0.98273 RFO step: Lambda=-7.09099931D-04 EMin= 5.89133232D-03 Quartic linear search produced a step of -0.00088. Iteration 1 RMS(Cart)= 0.01334459 RMS(Int)= 0.00053259 Iteration 2 RMS(Cart)= 0.00034023 RMS(Int)= 0.00039169 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00039169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65987 0.00461 0.00000 0.00737 0.00750 2.66737 R2 2.29636 0.00458 0.00000 0.00410 0.00410 2.30046 R3 2.81910 0.00523 0.00000 0.01111 0.01130 2.83040 R4 2.66333 0.00282 -0.00001 0.00526 0.00515 2.66848 R5 2.29952 0.00051 0.00000 0.00035 0.00035 2.29987 R6 2.81827 0.00539 0.00000 0.01307 0.01287 2.83114 R7 2.05901 0.00121 0.00000 0.00199 0.00199 2.06100 R8 2.53602 0.01059 0.00000 0.01522 0.01521 2.55123 R9 2.06156 0.00023 0.00000 -0.00015 -0.00015 2.06141 A1 2.02938 0.00310 0.00000 0.01214 0.01072 2.04010 A2 1.89134 -0.00125 0.00000 -0.00165 -0.00255 1.88880 A3 2.36229 -0.00184 0.00000 -0.00891 -0.01027 2.35202 A4 2.03051 0.00254 0.00000 0.00986 0.00997 2.04048 A5 1.89142 -0.00109 -0.00001 -0.00191 -0.00218 1.88923 A6 2.36106 -0.00144 0.00000 -0.00776 -0.00765 2.35341 A7 1.86986 0.00334 0.00001 0.00602 0.00611 1.87597 A8 2.11674 0.00087 0.00001 0.00413 0.00404 2.12078 A9 1.88643 -0.00072 0.00000 -0.00050 -0.00033 1.88611 A10 2.27989 -0.00015 0.00000 -0.00356 -0.00366 2.27623 A11 1.88525 -0.00026 0.00000 -0.00066 -0.00082 1.88443 A12 2.11791 0.00059 0.00000 0.00418 0.00426 2.12217 A13 2.28002 -0.00033 -0.00001 -0.00352 -0.00345 2.27657 D1 -3.13136 0.00024 -0.00003 0.03325 0.03394 -3.09742 D2 0.02703 -0.00052 -0.00004 -0.04427 -0.04446 -0.01742 D3 3.11226 0.00062 0.00002 0.04021 0.04012 -3.13080 D4 -0.01454 0.00055 0.00001 0.03635 0.03629 0.02175 D5 -0.00789 -0.00042 0.00001 -0.05903 -0.05872 -0.06660 D6 -3.13469 -0.00049 0.00000 -0.06289 -0.06254 3.08595 D7 3.09442 0.00070 -0.00003 0.04496 0.04511 3.13953 D8 -0.02917 0.00035 0.00006 0.03655 0.03676 0.00758 D9 0.02056 -0.00007 -0.00005 -0.01428 -0.01437 0.00619 D10 -3.12462 -0.00004 -0.00006 -0.01574 -0.01581 -3.14043 D11 -3.09810 -0.00058 0.00005 -0.02528 -0.02518 -3.12328 D12 0.03991 -0.00055 0.00005 -0.02675 -0.02662 0.01329 D13 -0.00358 -0.00028 0.00003 -0.01306 -0.01300 -0.01658 D14 -3.14114 -0.00031 0.00003 -0.01144 -0.01141 3.13064 D15 -3.12852 -0.00037 0.00002 -0.01750 -0.01737 3.13729 D16 0.01710 -0.00040 0.00002 -0.01587 -0.01578 0.00132 Item Value Threshold Converged? Maximum Force 0.010590 0.000450 NO RMS Force 0.002620 0.000300 NO Maximum Displacement 0.040247 0.001800 NO RMS Displacement 0.013298 0.001200 NO Predicted change in Energy=-3.615130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.611792 -0.575311 2.093413 2 6 0 1.452851 1.430213 3.159596 3 8 0 0.828296 0.174203 2.997145 4 8 0 0.912515 2.221082 3.910425 5 8 0 1.199204 -1.680299 1.792229 6 6 0 2.766875 0.273628 1.659314 7 1 0 3.508335 -0.092972 0.948451 8 6 0 2.680819 1.457892 2.301776 9 1 0 3.331445 2.332630 2.263340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.276869 0.000000 3 O 1.411513 1.412098 0.000000 4 O 3.407394 1.217038 2.242964 0.000000 5 O 1.217350 3.407244 2.242448 4.448564 0.000000 6 C 1.497783 2.305470 2.357491 3.506954 2.508603 7 H 2.267259 3.381460 3.383953 4.567978 2.926372 8 C 2.306544 1.498175 2.358652 2.509405 3.507572 9 H 3.382632 2.268644 3.385710 2.928575 4.568588 6 7 8 9 6 C 0.000000 7 H 1.090635 0.000000 8 C 1.350053 2.218434 0.000000 9 H 2.218800 2.764737 1.090852 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138390 -0.122730 -0.022930 2 6 0 1.138393 -0.122737 -0.003050 3 8 0 -0.000383 -0.957692 -0.010789 4 8 0 2.224243 -0.672226 0.010116 5 8 0 -2.224316 -0.671466 0.016979 6 6 0 -0.674727 1.301259 0.002147 7 1 0 -1.382347 2.131151 0.008179 8 6 0 0.675324 1.302074 -0.000064 9 1 0 1.382387 2.132734 0.004746 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3867146 2.4752638 1.7840757 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9377751060 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121599710187 A.U. after 13 cycles Convg = 0.7086D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005816428 0.003487346 -0.004705953 2 6 -0.001227940 -0.001808505 -0.000231912 3 8 0.003665860 0.000417330 0.000484678 4 8 0.001028424 -0.001037890 -0.000853143 5 8 0.002366059 0.000707132 0.002487627 6 6 0.001545424 -0.000304892 0.003845551 7 1 -0.000093958 0.000291364 -0.000080545 8 6 -0.001185083 -0.001537235 -0.000633844 9 1 -0.000282357 -0.000214650 -0.000312460 ------------------------------------------------------------------- Cartesian Forces: Max 0.005816428 RMS 0.002140700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002882227 RMS 0.001136661 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 DE= -5.72D-05 DEPred=-3.62D-04 R= 1.58D-01 Trust test= 1.58D-01 RLast= 1.43D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00771 0.00849 0.01373 0.01525 0.02921 Eigenvalues --- 0.05003 0.11167 0.16004 0.21227 0.22903 Eigenvalues --- 0.24962 0.26162 0.28382 0.32019 0.37198 Eigenvalues --- 0.37337 0.38181 0.43317 0.58224 0.80283 Eigenvalues --- 0.98782 RFO step: Lambda=-3.10214149D-04 EMin= 7.71362445D-03 Quartic linear search produced a step of -0.45698. Iteration 1 RMS(Cart)= 0.01236123 RMS(Int)= 0.00052349 Iteration 2 RMS(Cart)= 0.00037694 RMS(Int)= 0.00033589 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00033589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66737 -0.00245 -0.00343 0.00489 0.00157 2.66895 R2 2.30046 -0.00206 -0.00187 0.00266 0.00079 2.30124 R3 2.83040 -0.00099 -0.00516 0.00907 0.00404 2.83444 R4 2.66848 -0.00288 -0.00235 0.00183 -0.00059 2.66789 R5 2.29987 -0.00166 -0.00016 -0.00071 -0.00087 2.29900 R6 2.83114 -0.00123 -0.00588 0.01044 0.00441 2.83555 R7 2.06100 -0.00011 -0.00091 0.00195 0.00104 2.06204 R8 2.55123 -0.00252 -0.00695 0.01183 0.00485 2.55608 R9 2.06141 -0.00033 0.00007 -0.00016 -0.00009 2.06132 A1 2.04010 0.00008 -0.00490 0.01074 0.00461 2.04471 A2 1.88880 0.00031 0.00116 -0.00117 -0.00073 1.88807 A3 2.35202 -0.00020 0.00469 -0.00559 -0.00210 2.34992 A4 2.04048 0.00011 -0.00456 0.00776 0.00323 2.04371 A5 1.88923 0.00024 0.00100 -0.00199 -0.00112 1.88811 A6 2.35341 -0.00035 0.00350 -0.00558 -0.00206 2.35135 A7 1.87597 -0.00008 -0.00279 0.00517 0.00260 1.87857 A8 2.12078 0.00045 -0.00185 0.00115 -0.00088 2.11991 A9 1.88611 -0.00046 0.00015 -0.00141 -0.00116 1.88494 A10 2.27623 0.00002 0.00167 0.00054 0.00203 2.27826 A11 1.88443 0.00002 0.00038 0.00004 0.00026 1.88469 A12 2.12217 0.00014 -0.00195 0.00018 -0.00182 2.12035 A13 2.27657 -0.00015 0.00158 -0.00011 0.00141 2.27798 D1 -3.09742 -0.00116 -0.01551 -0.02984 -0.04593 3.13983 D2 -0.01742 0.00142 0.02032 0.02396 0.04443 0.02701 D3 -3.13080 -0.00113 -0.01833 -0.00455 -0.02284 3.12955 D4 0.02175 -0.00169 -0.01659 -0.02930 -0.04584 -0.02409 D5 -0.06660 0.00213 0.02683 0.06395 0.09054 0.02393 D6 3.08595 0.00158 0.02858 0.03920 0.06753 -3.12970 D7 3.13953 -0.00045 -0.02062 0.00620 -0.01452 3.12501 D8 0.00758 -0.00070 -0.01680 -0.01105 -0.02798 -0.02040 D9 0.00619 -0.00036 0.00657 -0.00744 -0.00085 0.00534 D10 -3.14043 0.00020 0.00723 0.01485 0.02205 -3.11838 D11 -3.12328 -0.00068 0.01150 -0.02925 -0.01776 -3.14104 D12 0.01329 -0.00012 0.01216 -0.00695 0.00514 0.01843 D13 -0.01658 0.00122 0.00594 0.02180 0.02771 0.01113 D14 3.13064 0.00059 0.00521 -0.00316 0.00204 3.13268 D15 3.13729 0.00059 0.00794 -0.00592 0.00192 3.13921 D16 0.00132 -0.00004 0.00721 -0.03088 -0.02375 -0.02243 Item Value Threshold Converged? Maximum Force 0.002882 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.044231 0.001800 NO RMS Displacement 0.012333 0.001200 NO Predicted change in Energy=-2.894548D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.593938 -0.565061 2.070007 2 6 0 1.448928 1.432917 3.157656 3 8 0 0.830145 0.173755 3.000325 4 8 0 0.916453 2.221117 3.916123 5 8 0 1.210939 -1.690368 1.805529 6 6 0 2.768415 0.272369 1.658817 7 1 0 3.510858 -0.097060 0.949603 8 6 0 2.677661 1.461572 2.296888 9 1 0 3.334794 2.331826 2.270741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.279457 0.000000 3 O 1.412345 1.411785 0.000000 4 O 3.410266 1.216577 2.244510 0.000000 5 O 1.217766 3.411715 2.246664 4.454329 0.000000 6 C 1.499921 2.309640 2.359292 3.510386 2.509899 7 H 2.269122 3.386426 3.386004 4.572211 2.925896 8 C 2.309366 1.500509 2.359366 2.510116 3.511044 9 H 3.385680 2.269614 3.385680 2.927100 4.572224 6 7 8 9 6 C 0.000000 7 H 1.091184 0.000000 8 C 1.352617 2.222324 0.000000 9 H 2.221846 2.770539 1.090803 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139380 -0.124534 0.009676 2 6 0 1.140061 -0.124188 0.001087 3 8 0 0.000754 -0.957840 -0.010724 4 8 0 2.226811 -0.671018 0.004382 5 8 0 -2.227516 -0.671199 0.001311 6 6 0 -0.676537 1.302133 -0.002998 7 1 0 -1.386109 2.131102 -0.002289 8 6 0 0.676073 1.302782 0.001328 9 1 0 1.384413 2.132196 -0.012027 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3852330 2.4688547 1.7804895 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.8575474926 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121683079412 A.U. after 12 cycles Convg = 0.9759D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001892907 -0.000017106 0.004207534 2 6 0.001413542 -0.003072294 -0.002156604 3 8 0.001466853 0.000951238 -0.002973619 4 8 0.000354049 -0.000770408 -0.000625424 5 8 0.000192489 0.003903186 0.000147388 6 6 -0.003698933 0.004531126 0.001172482 7 1 -0.000131704 0.000427814 0.000744265 8 6 -0.001148192 -0.005600430 0.000018745 9 1 -0.000341012 -0.000353126 -0.000534766 ------------------------------------------------------------------- Cartesian Forces: Max 0.005600430 RMS 0.002237972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006738786 RMS 0.001776426 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 6 7 8 DE= -8.34D-05 DEPred=-2.89D-04 R= 2.88D-01 Trust test= 2.88D-01 RLast= 1.51D-01 DXMaxT set to 4.24D-01 ITU= 0 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00827 0.00864 0.01524 0.01540 0.04375 Eigenvalues --- 0.05043 0.11172 0.16002 0.20656 0.22892 Eigenvalues --- 0.24995 0.26261 0.28464 0.31897 0.37189 Eigenvalues --- 0.37444 0.38165 0.44926 0.72653 0.83242 Eigenvalues --- 1.05975 RFO step: Lambda=-1.08070875D-04 EMin= 8.27378450D-03 Quartic linear search produced a step of -0.41547. Iteration 1 RMS(Cart)= 0.00658535 RMS(Int)= 0.00017008 Iteration 2 RMS(Cart)= 0.00006698 RMS(Int)= 0.00015508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66895 -0.00427 -0.00065 -0.00460 -0.00533 2.66362 R2 2.30124 -0.00370 -0.00033 -0.00184 -0.00217 2.29908 R3 2.83444 -0.00283 -0.00168 -0.00318 -0.00493 2.82951 R4 2.66789 -0.00354 0.00025 -0.00455 -0.00427 2.66361 R5 2.29900 -0.00104 0.00036 -0.00051 -0.00015 2.29885 R6 2.83555 -0.00312 -0.00183 -0.00436 -0.00609 2.82946 R7 2.06204 -0.00072 -0.00043 -0.00074 -0.00117 2.06087 R8 2.55608 -0.00674 -0.00201 -0.00513 -0.00711 2.54897 R9 2.06132 -0.00047 0.00004 -0.00050 -0.00046 2.06086 A1 2.04471 -0.00086 -0.00191 -0.00182 -0.00313 2.04158 A2 1.88807 0.00079 0.00030 0.00079 0.00139 1.88945 A3 2.34992 0.00012 0.00087 0.00075 0.00223 2.35215 A4 2.04371 -0.00051 -0.00134 -0.00099 -0.00234 2.04137 A5 1.88811 0.00070 0.00047 0.00080 0.00132 1.88943 A6 2.35135 -0.00018 0.00086 0.00019 0.00103 2.35238 A7 1.87857 -0.00145 -0.00108 -0.00089 -0.00213 1.87644 A8 2.11991 0.00038 0.00037 0.00341 0.00384 2.12374 A9 1.88494 -0.00001 0.00048 -0.00065 -0.00025 1.88469 A10 2.27826 -0.00036 -0.00084 -0.00272 -0.00351 2.27475 A11 1.88469 0.00001 -0.00011 0.00015 0.00008 1.88476 A12 2.12035 0.00032 0.00076 0.00284 0.00355 2.12390 A13 2.27798 -0.00032 -0.00058 -0.00282 -0.00345 2.27453 D1 3.13983 0.00038 0.01908 -0.01574 0.00337 -3.13998 D2 0.02701 -0.00099 -0.01846 -0.00735 -0.02582 0.00119 D3 3.12955 0.00063 0.00949 0.00056 0.01002 3.13956 D4 -0.02409 0.00107 0.01905 0.00352 0.02256 -0.00152 D5 0.02393 -0.00106 -0.03762 0.01112 -0.02650 -0.00256 D6 -3.12970 -0.00062 -0.02806 0.01408 -0.01395 3.13954 D7 3.12501 0.00034 0.00603 0.00927 0.01528 3.14030 D8 -0.02040 0.00055 0.01163 0.00828 0.01992 -0.00048 D9 0.00534 0.00015 0.00035 -0.00618 -0.00583 -0.00049 D10 -3.11838 -0.00039 -0.00916 -0.01499 -0.02420 3.14060 D11 -3.14104 0.00041 0.00738 -0.00741 -0.00002 -3.14105 D12 0.01843 -0.00013 -0.00213 -0.01623 -0.01839 0.00004 D13 0.01113 -0.00074 -0.01151 0.00157 -0.00994 0.00119 D14 3.13268 -0.00013 -0.00085 0.01154 0.01067 -3.13984 D15 3.13921 -0.00023 -0.00080 0.00494 0.00414 -3.13983 D16 -0.02243 0.00038 0.00987 0.01492 0.02475 0.00232 Item Value Threshold Converged? Maximum Force 0.006739 0.000450 NO RMS Force 0.001776 0.000300 NO Maximum Displacement 0.017482 0.001800 NO RMS Displacement 0.006602 0.001200 NO Predicted change in Energy=-1.385887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599251 -0.565684 2.077413 2 6 0 1.451494 1.429452 3.157585 3 8 0 0.825130 0.177773 2.991073 4 8 0 0.919377 2.215652 3.918250 5 8 0 1.208252 -1.685292 1.805833 6 6 0 2.766781 0.273682 1.659943 7 1 0 3.512382 -0.093016 0.953586 8 6 0 2.678549 1.457704 2.300033 9 1 0 3.330916 2.330796 2.261972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273581 0.000000 3 O 1.409527 1.409524 0.000000 4 O 3.403930 1.216498 2.240868 0.000000 5 O 1.216618 3.404121 2.241114 4.445573 0.000000 6 C 1.497311 2.304066 2.356080 3.504868 2.507564 7 H 2.268584 3.379761 3.383194 4.565397 2.927573 8 C 2.304027 1.497284 2.356039 2.507548 3.504915 9 H 3.379693 2.268650 3.383202 2.927803 4.565384 6 7 8 9 6 C 0.000000 7 H 1.090563 0.000000 8 C 1.348854 2.216512 0.000000 9 H 2.216395 2.760375 1.090560 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136745 -0.123267 -0.000228 2 6 0 1.136837 -0.123173 -0.000304 3 8 0 0.000082 -0.956568 -0.001087 4 8 0 2.222745 -0.671509 0.000524 5 8 0 -2.222829 -0.671519 0.001016 6 6 0 -0.674450 1.300890 -0.000530 7 1 0 -1.380317 2.132202 -0.001873 8 6 0 0.674404 1.300910 0.000432 9 1 0 1.380055 2.132400 0.002024 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3952233 2.4794643 1.7867371 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0172632096 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121823169339 A.U. after 12 cycles Convg = 0.3684D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000336807 -0.000076761 0.000261951 2 6 -0.000323995 -0.000301181 -0.000082607 3 8 0.000298181 0.000059511 -0.000193164 4 8 0.000164640 0.000131692 0.000006809 5 8 0.000224535 0.000203070 -0.000034926 6 6 0.000008346 0.000090955 0.000052675 7 1 -0.000074402 -0.000003550 -0.000015842 8 6 0.000070753 -0.000087391 -0.000067268 9 1 -0.000031250 -0.000016345 0.000072371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336807 RMS 0.000160803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251243 RMS 0.000102097 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 DE= -1.40D-04 DEPred=-1.39D-04 R= 1.01D+00 SS= 1.41D+00 RLast= 6.97D-02 DXNew= 7.1352D-01 2.0915D-01 Trust test= 1.01D+00 RLast= 6.97D-02 DXMaxT set to 4.24D-01 ITU= 1 0 0 0 -1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00821 0.00875 0.01520 0.01559 0.04406 Eigenvalues --- 0.05307 0.11233 0.16002 0.21126 0.22896 Eigenvalues --- 0.24995 0.26302 0.28470 0.32041 0.37195 Eigenvalues --- 0.37438 0.38175 0.44584 0.72068 0.82492 Eigenvalues --- 1.03639 RFO step: Lambda=-1.73916038D-06 EMin= 8.20709893D-03 Quartic linear search produced a step of 0.00597. Iteration 1 RMS(Cart)= 0.00121342 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66362 -0.00023 -0.00003 -0.00040 -0.00043 2.66319 R2 2.29908 -0.00025 -0.00001 -0.00017 -0.00018 2.29889 R3 2.82951 -0.00005 -0.00003 0.00011 0.00008 2.82959 R4 2.66361 -0.00017 -0.00003 -0.00033 -0.00035 2.66326 R5 2.29885 0.00002 0.00000 0.00011 0.00010 2.29895 R6 2.82946 -0.00004 -0.00004 0.00016 0.00012 2.82958 R7 2.06087 -0.00004 -0.00001 -0.00010 -0.00011 2.06076 R8 2.54897 -0.00018 -0.00004 -0.00013 -0.00017 2.54879 R9 2.06086 -0.00003 0.00000 -0.00012 -0.00013 2.06073 A1 2.04158 0.00019 -0.00002 0.00099 0.00097 2.04255 A2 1.88945 0.00002 0.00001 0.00005 0.00005 1.88951 A3 2.35215 -0.00021 0.00001 -0.00103 -0.00102 2.35113 A4 2.04137 0.00023 -0.00001 0.00112 0.00111 2.04247 A5 1.88943 0.00001 0.00001 0.00006 0.00007 1.88950 A6 2.35238 -0.00024 0.00001 -0.00118 -0.00117 2.35121 A7 1.87644 0.00001 -0.00001 0.00006 0.00005 1.87648 A8 2.12374 -0.00004 0.00002 -0.00022 -0.00019 2.12355 A9 1.88469 -0.00001 0.00000 -0.00003 -0.00004 1.88465 A10 2.27475 0.00005 -0.00002 0.00025 0.00023 2.27498 A11 1.88476 -0.00003 0.00000 -0.00013 -0.00013 1.88463 A12 2.12390 -0.00005 0.00002 -0.00030 -0.00028 2.12362 A13 2.27453 0.00007 -0.00002 0.00043 0.00041 2.27493 D1 -3.13998 0.00000 0.00002 -0.00197 -0.00195 3.14125 D2 0.00119 -0.00001 -0.00015 -0.00113 -0.00128 -0.00009 D3 3.13956 0.00002 0.00006 0.00176 0.00182 3.14139 D4 -0.00152 0.00004 0.00013 0.00182 0.00196 0.00044 D5 -0.00256 0.00001 -0.00016 0.00282 0.00267 0.00010 D6 3.13954 0.00002 -0.00008 0.00288 0.00280 -3.14085 D7 3.14030 0.00003 0.00009 0.00066 0.00075 3.14104 D8 -0.00048 -0.00001 0.00012 0.00011 0.00023 -0.00025 D9 -0.00049 0.00003 -0.00003 0.00106 0.00102 0.00053 D10 3.14060 0.00003 -0.00014 0.00127 0.00113 -3.14145 D11 -3.14105 -0.00002 0.00000 0.00037 0.00037 -3.14068 D12 0.00004 -0.00002 -0.00011 0.00059 0.00048 0.00052 D13 0.00119 -0.00004 -0.00006 -0.00171 -0.00177 -0.00057 D14 -3.13984 -0.00004 0.00006 -0.00195 -0.00189 3.14146 D15 -3.13983 -0.00003 0.00002 -0.00164 -0.00162 -3.14145 D16 0.00232 -0.00002 0.00015 -0.00188 -0.00174 0.00058 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.003406 0.001800 NO RMS Displacement 0.001213 0.001200 NO Predicted change in Energy=-8.741001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599062 -0.565678 2.077604 2 6 0 1.451017 1.429409 3.157203 3 8 0 0.824546 0.178038 2.990364 4 8 0 0.919855 2.216486 3.917716 5 8 0 1.210033 -1.686053 1.806790 6 6 0 2.766264 0.273910 1.659512 7 1 0 3.511076 -0.092592 0.952312 8 6 0 2.678691 1.457436 2.300414 9 1 0 3.331588 2.330110 2.263775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273285 0.000000 3 O 1.409298 1.409337 0.000000 4 O 3.404082 1.216554 2.241503 0.000000 5 O 1.216521 3.404085 2.241492 4.446350 0.000000 6 C 1.497355 2.303939 2.355977 3.504613 2.506991 7 H 2.268456 3.379627 3.382949 4.565073 2.926440 8 C 2.303961 1.497350 2.356002 2.507055 3.504589 9 H 3.379630 2.268485 3.382988 2.926583 4.565019 6 7 8 9 6 C 0.000000 7 H 1.090505 0.000000 8 C 1.348762 2.216491 0.000000 9 H 2.216457 2.760731 1.090494 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136635 -0.123643 0.000149 2 6 0 1.136651 -0.123584 -0.000167 3 8 0 0.000006 -0.956812 -0.000090 4 8 0 2.223186 -0.670798 0.000224 5 8 0 -2.223164 -0.670798 -0.000120 6 6 0 -0.674397 1.300578 0.000351 7 1 0 -1.380429 2.131674 0.000360 8 6 0 0.674365 1.300617 -0.000322 9 1 0 1.380302 2.131778 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988461 2.4788975 1.7867248 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0195590808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824131587 A.U. after 11 cycles Convg = 0.2387D-08 -V/T = 0.9949 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076265 0.000008153 0.000061282 2 6 -0.000123683 -0.000032871 0.000057192 3 8 0.000043251 0.000034437 -0.000016333 4 8 0.000083984 -0.000058550 -0.000068848 5 8 0.000028823 0.000036431 -0.000016673 6 6 0.000067625 0.000048788 0.000056592 7 1 -0.000022131 -0.000020586 -0.000015637 8 6 0.000010997 -0.000038049 -0.000085128 9 1 -0.000012603 0.000022247 0.000027553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123683 RMS 0.000051572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117588 RMS 0.000033324 Search for a local minimum. Step number 10 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 DE= -9.62D-07 DEPred=-8.74D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.97D-03 DXMaxT set to 4.24D-01 ITU= 0 1 0 0 0 -1 0 1 1 0 Eigenvalues --- 0.00856 0.00968 0.01447 0.01541 0.04441 Eigenvalues --- 0.05460 0.11508 0.15913 0.16939 0.22919 Eigenvalues --- 0.24997 0.27001 0.28484 0.32121 0.37205 Eigenvalues --- 0.37464 0.38269 0.44623 0.71157 0.84463 Eigenvalues --- 1.00356 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-8.60708695D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11189 -0.11189 Iteration 1 RMS(Cart)= 0.00046622 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.66319 -0.00005 -0.00005 -0.00012 -0.00017 2.66301 R2 2.29889 -0.00004 -0.00002 -0.00004 -0.00006 2.29883 R3 2.82959 0.00002 0.00001 0.00015 0.00016 2.82975 R4 2.66326 -0.00007 -0.00004 -0.00023 -0.00027 2.66299 R5 2.29895 -0.00012 0.00001 -0.00014 -0.00013 2.29882 R6 2.82958 0.00002 0.00001 0.00011 0.00012 2.82970 R7 2.06076 0.00000 -0.00001 0.00001 -0.00001 2.06075 R8 2.54879 -0.00006 -0.00002 -0.00014 -0.00016 2.54863 R9 2.06073 0.00001 -0.00001 0.00003 0.00001 2.06075 A1 2.04255 0.00002 0.00011 0.00009 0.00020 2.04275 A2 1.88951 0.00003 0.00001 0.00010 0.00010 1.88961 A3 2.35113 -0.00005 -0.00011 -0.00019 -0.00030 2.35083 A4 2.04247 0.00002 0.00012 0.00012 0.00025 2.04272 A5 1.88950 0.00003 0.00001 0.00011 0.00012 1.88962 A6 2.35121 -0.00005 -0.00013 -0.00024 -0.00037 2.35084 A7 1.87648 -0.00002 0.00001 -0.00008 -0.00007 1.87641 A8 2.12355 -0.00002 -0.00002 -0.00029 -0.00032 2.12323 A9 1.88465 -0.00002 0.00000 -0.00009 -0.00009 1.88456 A10 2.27498 0.00004 0.00003 0.00039 0.00041 2.27539 A11 1.88463 -0.00001 -0.00001 -0.00004 -0.00005 1.88458 A12 2.12362 -0.00003 -0.00003 -0.00038 -0.00041 2.12321 A13 2.27493 0.00004 0.00005 0.00042 0.00046 2.27540 D1 3.14125 0.00001 -0.00022 0.00087 0.00065 -3.14128 D2 -0.00009 0.00000 -0.00014 0.00031 0.00017 0.00008 D3 3.14139 0.00000 0.00020 0.00040 0.00060 -3.14120 D4 0.00044 -0.00001 0.00022 -0.00099 -0.00077 -0.00034 D5 0.00010 0.00000 0.00030 -0.00030 0.00000 0.00010 D6 -3.14085 -0.00001 0.00031 -0.00169 -0.00138 3.14096 D7 3.14104 0.00001 0.00008 0.00103 0.00111 -3.14103 D8 -0.00025 0.00000 0.00003 0.00041 0.00044 0.00019 D9 0.00053 -0.00001 0.00011 -0.00105 -0.00094 -0.00041 D10 -3.14145 0.00000 0.00013 -0.00008 0.00004 -3.14141 D11 -3.14068 -0.00001 0.00004 -0.00182 -0.00178 3.14072 D12 0.00052 0.00000 0.00005 -0.00085 -0.00080 -0.00028 D13 -0.00057 0.00001 -0.00020 0.00121 0.00102 0.00044 D14 3.14146 0.00000 -0.00021 0.00013 -0.00008 3.14137 D15 -3.14145 0.00000 -0.00018 -0.00034 -0.00052 3.14121 D16 0.00058 -0.00002 -0.00019 -0.00143 -0.00162 -0.00104 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001154 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-1.491867D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4974 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4093 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.2166 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.4973 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3488 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0905 -DE/DX = 0.0 ! ! A1 A(3,1,5) 117.0293 -DE/DX = 0.0 ! ! A2 A(3,1,6) 108.2607 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.71 -DE/DX = 0.0 ! ! A4 A(3,2,4) 117.0251 -DE/DX = 0.0 ! ! A5 A(3,2,8) 108.2605 -DE/DX = 0.0 ! ! A6 A(4,2,8) 134.7144 -DE/DX = -0.0001 ! ! A7 A(1,3,2) 107.5146 -DE/DX = 0.0 ! ! A8 A(1,6,7) 121.6704 -DE/DX = 0.0 ! ! A9 A(1,6,8) 107.9827 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.3469 -DE/DX = 0.0 ! ! A11 A(2,8,6) 107.9814 -DE/DX = 0.0 ! ! A12 A(2,8,9) 121.6744 -DE/DX = 0.0 ! ! A13 A(6,8,9) 130.3442 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) -180.0194 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -0.0052 -DE/DX = 0.0 ! ! D3 D(3,1,6,7) -180.0119 -DE/DX = 0.0 ! ! D4 D(3,1,6,8) 0.0249 -DE/DX = 0.0 ! ! D5 D(5,1,6,7) 0.0059 -DE/DX = 0.0 ! ! D6 D(5,1,6,8) 180.0427 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -180.0314 -DE/DX = 0.0 ! ! D8 D(8,2,3,1) -0.0143 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) 0.0306 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) -179.9919 -DE/DX = 0.0 ! ! D11 D(4,2,8,6) 180.052 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) 0.0295 -DE/DX = 0.0 ! ! D13 D(1,6,8,2) -0.0329 -DE/DX = 0.0 ! ! D14 D(1,6,8,9) 179.9922 -DE/DX = 0.0 ! ! D15 D(7,6,8,2) 180.0082 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 0.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599062 -0.565678 2.077604 2 6 0 1.451017 1.429409 3.157203 3 8 0 0.824546 0.178038 2.990364 4 8 0 0.919855 2.216486 3.917716 5 8 0 1.210033 -1.686053 1.806790 6 6 0 2.766264 0.273910 1.659512 7 1 0 3.511076 -0.092592 0.952312 8 6 0 2.678691 1.457436 2.300414 9 1 0 3.331588 2.330110 2.263775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273285 0.000000 3 O 1.409298 1.409337 0.000000 4 O 3.404082 1.216554 2.241503 0.000000 5 O 1.216521 3.404085 2.241492 4.446350 0.000000 6 C 1.497355 2.303939 2.355977 3.504613 2.506991 7 H 2.268456 3.379627 3.382949 4.565073 2.926440 8 C 2.303961 1.497350 2.356002 2.507055 3.504589 9 H 3.379630 2.268485 3.382988 2.926583 4.565019 6 7 8 9 6 C 0.000000 7 H 1.090505 0.000000 8 C 1.348762 2.216491 0.000000 9 H 2.216457 2.760731 1.090494 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136635 -0.123643 0.000149 2 6 0 1.136651 -0.123584 -0.000167 3 8 0 0.000006 -0.956812 -0.000090 4 8 0 2.223186 -0.670798 0.000224 5 8 0 -2.223164 -0.670798 -0.000120 6 6 0 -0.674397 1.300578 0.000351 7 1 0 -1.380429 2.131674 0.000360 8 6 0 0.674365 1.300617 -0.000322 9 1 0 1.380302 2.131778 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988461 2.4788975 1.7867248 ********************************************************************** 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 -- -1.56140 -1.46440 -1.39463 -1.28146 -0.99108 Alpha occ. eigenvalues -- -0.85094 -0.84155 -0.69441 -0.65601 -0.65401 Alpha occ. eigenvalues -- -0.61329 -0.57419 -0.56931 -0.56431 -0.47705 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44185 Alpha virt. eigenvalues -- -0.05952 0.03456 0.03504 0.04417 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11908 0.12555 0.13330 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687648 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252332 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.223897 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.223898 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153104 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809194 0.000000 0.000000 8 C 0.000000 4.153088 0.000000 9 H 0.000000 0.000000 0.809195 Mulliken atomic charges: 1 1 C 0.312356 2 C 0.312352 3 O -0.252332 4 O -0.223897 5 O -0.223898 6 C -0.153104 7 H 0.190806 8 C -0.153088 9 H 0.190805 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312356 2 C 0.312352 3 O -0.252332 4 O -0.223897 5 O -0.223898 6 C 0.037702 8 C 0.037717 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 4.5792 Z= -0.0002 Tot= 4.5792 N-N= 1.770195590808D+02 E-N=-3.014740398991D+02 KE=-2.375793663456D+01 1|1|UNPC-CHWS-263|FOpt|RAM1|ZDO|C4H2O3|JL5810|12-Mar-2013|0||# opt fre q am1||Maleic anhydride AM1 optimisation frequency||0,1|C,1.5990620431 ,-0.5656783072,2.0776038556|C,1.4510166409,1.429409429,3.1572029085|O, 0.8245456103,0.1780384313,2.9903636837|O,0.9198550384,2.2164863866,3.9 177158222|O,1.2100331824,-1.6860531323,1.8067900735|C,2.7662639452,0.2 739104589,1.659511541|H,3.5110761967,-0.0925922842,0.9523116571|C,2.67 8691074,1.457436228,2.3004143138|H,3.3315880791,2.3301100701,2.2637745 446||Version=EM64W-G09RevC.01|State=1-A|HF=-0.1218241|RMSD=2.387e-009| RMSF=5.157e-005|Dipole=1.5148081,0.5487189,-0.8062526|PG=C01 [X(C4H2O3 )]||@ IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:38:32 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Ethene\Maleic_anhydride_AM1_opt_freq.chk ------------------------------------------- Maleic anhydride AM1 optimisation frequency ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5990620431,-0.5656783072,2.0776038556 C,0,1.4510166409,1.429409429,3.1572029085 O,0,0.8245456103,0.1780384313,2.9903636837 O,0,0.9198550384,2.2164863866,3.9177158222 O,0,1.2100331824,-1.6860531323,1.8067900735 C,0,2.7662639452,0.2739104589,1.659511541 H,0,3.5110761967,-0.0925922842,0.9523116571 C,0,2.678691074,1.457436228,2.3004143138 H,0,3.3315880791,2.3301100701,2.2637745446 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4093 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.2165 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4974 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4093 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.2166 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.4973 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0905 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3488 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 117.0293 calculate D2E/DX2 analytically ! ! A2 A(3,1,6) 108.2607 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 134.71 calculate D2E/DX2 analytically ! ! A4 A(3,2,4) 117.0251 calculate D2E/DX2 analytically ! ! A5 A(3,2,8) 108.2605 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 134.7144 calculate D2E/DX2 analytically ! ! A7 A(1,3,2) 107.5146 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 121.6704 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 107.9827 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 130.3469 calculate D2E/DX2 analytically ! ! A11 A(2,8,6) 107.9814 calculate D2E/DX2 analytically ! ! A12 A(2,8,9) 121.6744 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 130.3442 calculate D2E/DX2 analytically ! ! D1 D(5,1,3,2) 179.9806 calculate D2E/DX2 analytically ! ! D2 D(6,1,3,2) -0.0052 calculate D2E/DX2 analytically ! ! D3 D(3,1,6,7) 179.9881 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,8) 0.0249 calculate D2E/DX2 analytically ! ! D5 D(5,1,6,7) 0.0059 calculate D2E/DX2 analytically ! ! D6 D(5,1,6,8) -179.9573 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) 179.9686 calculate D2E/DX2 analytically ! ! D8 D(8,2,3,1) -0.0143 calculate D2E/DX2 analytically ! ! D9 D(3,2,8,6) 0.0306 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,9) -179.9919 calculate D2E/DX2 analytically ! ! D11 D(4,2,8,6) -179.948 calculate D2E/DX2 analytically ! ! D12 D(4,2,8,9) 0.0295 calculate D2E/DX2 analytically ! ! D13 D(1,6,8,2) -0.0329 calculate D2E/DX2 analytically ! ! D14 D(1,6,8,9) 179.9922 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,2) -179.9918 calculate D2E/DX2 analytically ! ! D16 D(7,6,8,9) 0.0333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.599062 -0.565678 2.077604 2 6 0 1.451017 1.429409 3.157203 3 8 0 0.824546 0.178038 2.990364 4 8 0 0.919855 2.216486 3.917716 5 8 0 1.210033 -1.686053 1.806790 6 6 0 2.766264 0.273910 1.659512 7 1 0 3.511076 -0.092592 0.952312 8 6 0 2.678691 1.457436 2.300414 9 1 0 3.331588 2.330110 2.263775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.273285 0.000000 3 O 1.409298 1.409337 0.000000 4 O 3.404082 1.216554 2.241503 0.000000 5 O 1.216521 3.404085 2.241492 4.446350 0.000000 6 C 1.497355 2.303939 2.355977 3.504613 2.506991 7 H 2.268456 3.379627 3.382949 4.565073 2.926440 8 C 2.303961 1.497350 2.356002 2.507055 3.504589 9 H 3.379630 2.268485 3.382988 2.926583 4.565019 6 7 8 9 6 C 0.000000 7 H 1.090505 0.000000 8 C 1.348762 2.216491 0.000000 9 H 2.216457 2.760731 1.090494 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136635 -0.123643 0.000149 2 6 0 1.136651 -0.123584 -0.000167 3 8 0 0.000006 -0.956812 -0.000090 4 8 0 2.223186 -0.670798 0.000224 5 8 0 -2.223164 -0.670798 -0.000120 6 6 0 -0.674397 1.300578 0.000351 7 1 0 -1.380429 2.131674 0.000360 8 6 0 0.674365 1.300617 -0.000322 9 1 0 1.380302 2.131778 -0.000534 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988461 2.4788975 1.7867248 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0195590808 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F NBF= 30 NBsUse= 30 1.00D-04 NBFU= 30 Initial guess read from the checkpoint file: H:\3rdyearlabsmod3\Diels_Alder\Ethene\Maleic_anhydride_AM1_opt_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=882757. SCF Done: E(RAM1) = -0.121824131587 A.U. after 2 cycles Convg = 0.3375D-09 -V/T = 0.9949 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 30 NOA= 18 NOB= 18 NVA= 12 NVB= 12 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803305. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.01D-02 Max=2.26D-01 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 LinEq1: Iter= 5 NonCon= 30 RMS=1.84D-05 Max=9.01D-05 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 LinEq1: Iter= 7 NonCon= 28 RMS=2.67D-07 Max=1.21D-06 LinEq1: Iter= 8 NonCon= 9 RMS=3.13D-08 Max=1.95D-07 LinEq1: Iter= 9 NonCon= 0 RMS=4.38D-09 Max=2.41D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.42 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -1.56140 -1.46440 -1.39463 -1.28146 -0.99108 Alpha occ. eigenvalues -- -0.85094 -0.84155 -0.69441 -0.65601 -0.65401 Alpha occ. eigenvalues -- -0.61329 -0.57419 -0.56931 -0.56431 -0.47705 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44185 Alpha virt. eigenvalues -- -0.05952 0.03456 0.03504 0.04417 0.06284 Alpha virt. eigenvalues -- 0.08132 0.11908 0.12555 0.13330 0.17666 Alpha virt. eigenvalues -- 0.20775 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.687644 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.687648 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252332 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 6.223897 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.223898 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153104 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 O 0.000000 0.000000 0.000000 4 O 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809194 0.000000 0.000000 8 C 0.000000 4.153088 0.000000 9 H 0.000000 0.000000 0.809195 Mulliken atomic charges: 1 1 C 0.312356 2 C 0.312352 3 O -0.252332 4 O -0.223897 5 O -0.223898 6 C -0.153104 7 H 0.190806 8 C -0.153088 9 H 0.190805 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.312356 2 C 0.312352 3 O -0.252332 4 O -0.223897 5 O -0.223898 6 C 0.037702 8 C 0.037717 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 1.146906 2 C 1.146867 3 O -0.869038 4 O -0.689065 5 O -0.689087 6 C -0.227425 7 H 0.204141 8 C -0.227436 9 H 0.204142 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 1.146906 2 C 1.146867 3 O -0.869038 4 O -0.689065 5 O -0.689087 6 C -0.023284 7 H 0.000000 8 C -0.023294 9 H 0.000000 Sum of APT charges= 0.00001 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 4.5792 Z= -0.0002 Tot= 4.5792 N-N= 1.770195590808D+02 E-N=-3.014740398997D+02 KE=-2.375793663449D+01 Exact polarizability: 78.560 0.000 37.658 -0.006 -0.001 8.027 Approx polarizability: 71.445 -0.001 28.187 -0.005 0.000 6.096 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0458 -0.0156 -0.0008 3.6304 4.3038 4.6787 Low frequencies --- 155.7547 265.9297 382.7479 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 155.7546 265.9297 382.7479 Red. masses -- 15.8569 3.6756 13.5046 Frc consts -- 0.2266 0.1531 1.1656 IR Inten -- 1.0476 0.0000 23.8162 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 -0.19 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 -0.19 0.00 3 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 -0.30 0.00 4 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 0.47 0.00 5 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 0.47 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 -0.21 0.00 7 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 -0.25 0.00 8 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 -0.21 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 -0.25 0.00 4 5 6 A A A Frequencies -- 522.2115 597.9709 696.9705 Red. masses -- 6.3631 3.2312 11.6570 Frc consts -- 1.0224 0.6807 3.3363 IR Inten -- 12.1433 3.2991 0.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.23 0.00 0.00 0.00 0.28 -0.38 0.02 -0.01 2 6 0.15 0.23 0.00 0.00 0.00 0.28 0.38 0.02 0.01 3 8 0.21 0.00 0.00 0.00 0.00 -0.16 0.00 0.40 0.00 4 8 -0.09 -0.25 0.00 0.00 0.00 -0.07 0.37 -0.14 0.00 5 8 -0.09 0.25 0.00 0.00 0.00 -0.07 -0.37 -0.14 0.00 6 6 -0.14 -0.16 0.00 0.00 0.00 -0.02 -0.03 -0.12 0.00 7 1 -0.39 -0.37 0.00 0.00 0.00 -0.64 0.28 0.15 0.01 8 6 -0.14 0.16 0.00 0.00 0.00 -0.02 0.03 -0.12 0.00 9 1 -0.39 0.37 0.00 0.00 0.00 -0.64 -0.28 0.15 -0.01 7 8 9 A A A Frequencies -- 703.9009 761.3324 912.8303 Red. masses -- 3.6152 8.2804 1.5789 Frc consts -- 1.0554 2.8278 0.7751 IR Inten -- 0.0000 9.5003 116.2680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.32 0.09 0.24 0.00 0.00 0.00 0.11 2 6 0.00 0.00 -0.32 0.09 -0.24 0.00 0.00 0.00 0.11 3 8 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.00 -0.04 4 8 0.00 0.00 0.08 0.21 -0.12 0.00 0.00 0.00 -0.02 5 8 0.00 0.00 -0.08 0.21 0.12 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 -0.10 -0.37 0.21 0.00 0.00 0.00 -0.12 7 1 0.00 0.00 -0.62 -0.39 0.20 0.00 0.00 0.00 0.69 8 6 0.00 0.00 0.10 -0.37 -0.21 0.00 0.00 0.00 -0.12 9 1 0.00 0.00 0.62 -0.39 -0.20 0.00 0.00 0.00 0.69 10 11 12 A A A Frequencies -- 976.9208 1051.7287 1086.2932 Red. masses -- 1.6995 2.3606 4.6685 Frc consts -- 0.9556 1.5384 3.2458 IR Inten -- 0.0000 22.5862 0.7953 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.03 0.07 0.00 0.06 0.08 0.00 2 6 0.00 0.00 0.06 0.03 -0.07 0.00 -0.06 0.08 0.00 3 8 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.19 0.00 4 8 0.00 0.00 -0.01 0.08 -0.01 0.00 -0.14 0.08 0.00 5 8 0.00 0.00 0.01 0.08 0.01 0.00 0.14 0.08 0.00 6 6 0.00 0.00 0.17 0.04 -0.13 0.00 0.01 -0.31 0.00 7 1 0.00 0.00 -0.68 -0.42 -0.52 0.00 0.57 0.15 0.00 8 6 0.00 0.00 -0.17 0.04 0.13 0.00 -0.01 -0.31 0.00 9 1 0.00 0.00 0.68 -0.42 0.52 0.00 -0.57 0.15 0.00 13 14 15 A A A Frequencies -- 1098.0987 1198.7051 1300.9577 Red. masses -- 1.2401 5.0832 2.4865 Frc consts -- 0.8810 4.3034 2.4795 IR Inten -- 19.1448 274.5179 0.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.19 0.22 0.00 0.03 -0.08 0.00 2 6 0.02 0.01 0.00 -0.19 -0.22 0.00 0.03 0.08 0.00 3 8 0.00 -0.11 0.00 0.36 0.00 0.00 -0.01 0.00 0.00 4 8 0.02 -0.01 0.00 -0.06 0.01 0.00 -0.04 0.02 0.00 5 8 -0.02 -0.01 0.00 -0.06 -0.01 0.00 -0.04 -0.02 0.00 6 6 0.01 0.04 0.00 0.06 -0.06 0.00 0.08 0.23 0.00 7 1 0.52 0.48 0.00 -0.39 -0.43 0.00 -0.57 -0.34 0.00 8 6 -0.01 0.04 0.00 0.06 0.06 0.00 0.08 -0.23 0.00 9 1 -0.52 0.48 0.00 -0.39 0.43 0.00 -0.57 0.34 0.00 16 17 18 A A A Frequencies -- 1383.6287 1771.5689 2113.1375 Red. masses -- 8.2014 8.1999 13.1810 Frc consts -- 9.2507 15.1627 34.6779 IR Inten -- 135.3682 3.7308 711.4174 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 0.42 0.00 -0.03 0.01 0.00 0.50 0.31 0.00 2 6 0.22 0.42 0.00 0.03 0.01 0.00 0.50 -0.31 0.00 3 8 0.00 -0.35 0.00 0.00 0.01 0.00 0.01 0.00 0.00 4 8 -0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 0.18 0.00 5 8 0.02 -0.03 0.00 0.00 -0.01 0.00 -0.35 -0.18 0.00 6 6 -0.02 -0.13 0.00 0.57 0.03 0.00 -0.04 -0.04 0.00 7 1 -0.29 -0.33 0.00 0.20 -0.36 0.00 0.01 0.03 0.00 8 6 0.02 -0.13 0.00 -0.57 0.03 0.00 -0.04 0.04 0.00 9 1 0.29 -0.33 0.00 -0.20 -0.36 0.00 0.01 -0.03 0.00 19 20 21 A A A Frequencies -- 2195.3295 3240.4283 3252.7027 Red. masses -- 12.8632 1.0817 1.0971 Frc consts -- 36.5256 6.6922 6.8391 IR Inten -- 50.3669 112.6846 107.8127 Atom AN X Y Z X Y Z X Y Z 1 6 0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.54 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.32 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 -0.06 0.00 0.04 -0.04 0.00 -0.04 0.05 0.00 7 1 0.07 -0.04 0.00 -0.46 0.54 0.00 0.46 -0.53 0.00 8 6 -0.02 -0.06 0.00 0.04 0.04 0.00 0.04 0.05 0.00 9 1 -0.07 -0.04 0.00 -0.46 -0.53 0.00 -0.46 -0.54 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.04167 728.041871010.08350 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30710 0.11897 0.08575 Rotational constants (GHZ): 6.39885 2.47890 1.78672 Zero-point vibrational energy 153535.6 (Joules/Mol) 36.69589 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.10 382.61 550.69 751.34 860.35 (Kelvin) 1002.78 1012.76 1095.39 1313.36 1405.57 1513.20 1562.93 1579.92 1724.67 1871.79 1990.73 2548.89 3040.33 3158.59 4662.25 4679.91 Zero-point correction= 0.058479 (Hartree/Particle) Thermal correction to Energy= 0.063632 Thermal correction to Enthalpy= 0.064576 Thermal correction to Gibbs Free Energy= 0.029329 Sum of electronic and zero-point Energies= -0.063346 Sum of electronic and thermal Energies= -0.058193 Sum of electronic and thermal Enthalpies= -0.057248 Sum of electronic and thermal Free Energies= -0.092495 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.001 74.183 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.152 12.039 7.695 Vibration 1 0.620 1.896 2.601 Vibration 2 0.672 1.736 1.623 Vibration 3 0.752 1.507 1.028 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.323382D-13 -13.490284 -31.062527 Total V=0 0.255834D+14 13.407958 30.872964 Vib (Bot) 0.520187D-26 -26.283841 -60.520780 Vib (Bot) 1 0.129965D+01 0.113826 0.262094 Vib (Bot) 2 0.728238D+00 -0.137727 -0.317128 Vib (Bot) 3 0.471479D+00 -0.326538 -0.751881 Vib (Bot) 4 0.308469D+00 -0.510788 -1.176132 Vib (Bot) 5 0.250232D+00 -0.601658 -1.385368 Vib (V=0) 0.411530D+01 0.614401 1.414711 Vib (V=0) 1 0.189251D+01 0.277038 0.637904 Vib (V=0) 2 0.138336D+01 0.140936 0.324518 Vib (V=0) 3 0.118724D+01 0.074537 0.171627 Vib (V=0) 4 0.108750D+01 0.036428 0.083879 Vib (V=0) 5 0.105912D+01 0.024945 0.057439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163027D+06 5.212260 12.001672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076265 0.000008153 0.000061282 2 6 -0.000123683 -0.000032871 0.000057192 3 8 0.000043251 0.000034437 -0.000016333 4 8 0.000083985 -0.000058550 -0.000068848 5 8 0.000028823 0.000036431 -0.000016674 6 6 0.000067625 0.000048788 0.000056592 7 1 -0.000022131 -0.000020586 -0.000015637 8 6 0.000010997 -0.000038049 -0.000085128 9 1 -0.000012603 0.000022247 0.000027553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123683 RMS 0.000051572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117588 RMS 0.000033324 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00916 0.01018 0.02074 0.02678 0.04406 Eigenvalues --- 0.05434 0.09037 0.09531 0.12225 0.16714 Eigenvalues --- 0.23838 0.29599 0.32997 0.36222 0.38112 Eigenvalues --- 0.39418 0.42063 0.51527 0.77561 1.19052 Eigenvalues --- 1.20342 Angle between quadratic step and forces= 59.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033977 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66319 -0.00005 0.00000 -0.00012 -0.00012 2.66307 R2 2.29889 -0.00004 0.00000 -0.00003 -0.00003 2.29886 R3 2.82959 0.00002 0.00000 0.00016 0.00016 2.82975 R4 2.66326 -0.00007 0.00000 -0.00019 -0.00019 2.66307 R5 2.29895 -0.00012 0.00000 -0.00009 -0.00009 2.29886 R6 2.82958 0.00002 0.00000 0.00017 0.00017 2.82975 R7 2.06076 0.00000 0.00000 0.00000 0.00000 2.06075 R8 2.54879 -0.00006 0.00000 -0.00012 -0.00012 2.54867 R9 2.06073 0.00001 0.00000 0.00002 0.00002 2.06075 A1 2.04255 0.00002 0.00000 0.00019 0.00019 2.04274 A2 1.88951 0.00003 0.00000 0.00010 0.00010 1.88961 A3 2.35113 -0.00005 0.00000 -0.00029 -0.00029 2.35084 A4 2.04247 0.00002 0.00000 0.00027 0.00027 2.04274 A5 1.88950 0.00003 0.00000 0.00011 0.00011 1.88961 A6 2.35121 -0.00005 0.00000 -0.00037 -0.00037 2.35084 A7 1.87648 -0.00002 0.00000 -0.00008 -0.00008 1.87640 A8 2.12355 -0.00002 0.00000 -0.00036 -0.00036 2.12318 A9 1.88465 -0.00002 0.00000 -0.00008 -0.00008 1.88458 A10 2.27498 0.00004 0.00000 0.00044 0.00044 2.27542 A11 1.88463 -0.00001 0.00000 -0.00005 -0.00005 1.88458 A12 2.12362 -0.00003 0.00000 -0.00044 -0.00044 2.12318 A13 2.27493 0.00004 0.00000 0.00049 0.00049 2.27542 D1 3.14125 0.00001 0.00000 0.00034 0.00034 3.14159 D2 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D3 3.14139 0.00000 0.00000 0.00021 0.00021 3.14159 D4 0.00044 -0.00001 0.00000 -0.00044 -0.00044 0.00000 D5 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D6 -3.14085 -0.00001 0.00000 -0.00075 -0.00075 -3.14159 D7 3.14104 0.00001 0.00000 0.00055 0.00055 3.14159 D8 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D9 0.00053 -0.00001 0.00000 -0.00053 -0.00053 0.00000 D10 -3.14145 0.00000 0.00000 -0.00014 -0.00014 3.14159 D11 -3.14068 -0.00001 0.00000 -0.00091 -0.00091 -3.14159 D12 0.00052 0.00000 0.00000 -0.00052 -0.00052 0.00000 D13 -0.00057 0.00001 0.00000 0.00057 0.00057 0.00000 D14 3.14146 0.00000 0.00000 0.00014 0.00014 -3.14159 D15 -3.14145 0.00000 0.00000 -0.00014 -0.00014 -3.14159 D16 0.00058 -0.00002 0.00000 -0.00058 -0.00058 0.00000 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.111851D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.4093 -DE/DX = 0.0 ! ! R2 R(1,5) 1.2165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4974 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4093 -DE/DX = -0.0001 ! ! R5 R(2,4) 1.2166 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.4973 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0905 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3488 -DE/DX = -0.0001 ! ! R9 R(8,9) 1.0905 -DE/DX = 0.0 ! ! A1 A(3,1,5) 117.0293 -DE/DX = 0.0 ! ! A2 A(3,1,6) 108.2607 -DE/DX = 0.0 ! ! A3 A(5,1,6) 134.71 -DE/DX = 0.0 ! ! A4 A(3,2,4) 117.0251 -DE/DX = 0.0 ! ! A5 A(3,2,8) 108.2605 -DE/DX = 0.0 ! ! A6 A(4,2,8) 134.7144 -DE/DX = -0.0001 ! ! A7 A(1,3,2) 107.5146 -DE/DX = 0.0 ! ! A8 A(1,6,7) 121.6704 -DE/DX = 0.0 ! ! A9 A(1,6,8) 107.9827 -DE/DX = 0.0 ! ! A10 A(7,6,8) 130.3469 -DE/DX = 0.0 ! ! A11 A(2,8,6) 107.9814 -DE/DX = 0.0 ! ! A12 A(2,8,9) 121.6744 -DE/DX = 0.0 ! ! A13 A(6,8,9) 130.3442 -DE/DX = 0.0 ! ! D1 D(5,1,3,2) 179.9806 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -0.0052 -DE/DX = 0.0 ! ! D3 D(3,1,6,7) 179.9881 -DE/DX = 0.0 ! ! D4 D(3,1,6,8) 0.0249 -DE/DX = 0.0 ! ! D5 D(5,1,6,7) 0.0059 -DE/DX = 0.0 ! ! D6 D(5,1,6,8) -179.9573 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 179.9686 -DE/DX = 0.0 ! ! D8 D(8,2,3,1) -0.0143 -DE/DX = 0.0 ! ! D9 D(3,2,8,6) 0.0306 -DE/DX = 0.0 ! ! D10 D(3,2,8,9) 180.0081 -DE/DX = 0.0 ! ! D11 D(4,2,8,6) -179.948 -DE/DX = 0.0 ! ! D12 D(4,2,8,9) 0.0295 -DE/DX = 0.0 ! ! D13 D(1,6,8,2) -0.0329 -DE/DX = 0.0 ! ! D14 D(1,6,8,9) -180.0078 -DE/DX = 0.0 ! ! D15 D(7,6,8,2) -179.9918 -DE/DX = 0.0 ! ! D16 D(7,6,8,9) 0.0333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-263|Freq|RAM1|ZDO|C4H2O3|JL5810|12-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Maleic anhydride AM1 optimisation frequency||0,1|C,1.5990620431,-0.5656783072,2.077603 8556|C,1.4510166409,1.429409429,3.1572029085|O,0.8245456103,0.17803843 13,2.9903636837|O,0.9198550384,2.2164863866,3.9177158222|O,1.210033182 4,-1.6860531323,1.8067900735|C,2.7662639452,0.2739104589,1.659511541|H ,3.5110761967,-0.0925922842,0.9523116571|C,2.678691074,1.457436228,2.3 004143138|H,3.3315880791,2.3301100701,2.2637745446||Version=EM64W-G09R evC.01|State=1-A|HF=-0.1218241|RMSD=3.375e-010|RMSF=5.157e-005|ZeroPoi nt=0.0584786|Thermal=0.0636316|Dipole=1.5148081,0.5487189,-0.8062526|D ipoleDeriv=0.8052451,0.1640688,-0.1665022,0.0588013,1.7679552,0.598155 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BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:38:35 2013.