Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1992. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 01-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideO pt.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- JHooton_MalAnhydrideOpt ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.16953 1.60764 0. C 0.09371 2.41319 -0.00029 H 2.21932 1.90413 0.00028 H 0.08236 3.50399 -0.00001 O -0.75342 0.15982 0. C -1.18619 1.63331 -0.00113 C 0.7823 0.15982 0. O 1.56143 -0.82838 0.00001 O -2.35397 2.10222 -0.00247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,7) 1.4987 estimate D2E/DX2 ! ! R4 R(2,4) 1.0909 estimate D2E/DX2 ! ! R5 R(2,6) 1.4988 estimate D2E/DX2 ! ! R6 R(5,6) 1.5357 estimate D2E/DX2 ! ! R7 R(5,7) 1.5357 estimate D2E/DX2 ! ! R8 R(6,9) 1.2584 estimate D2E/DX2 ! ! R9 R(7,8) 1.2584 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4035 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.8518 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.7447 estimate D2E/DX2 ! ! A4 A(1,2,4) 127.4219 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.8196 estimate D2E/DX2 ! ! A6 A(4,2,6) 120.7585 estimate D2E/DX2 ! ! A7 A(6,5,7) 106.3677 estimate D2E/DX2 ! ! A8 A(2,6,5) 104.9874 estimate D2E/DX2 ! ! A9 A(2,6,9) 126.7678 estimate D2E/DX2 ! ! A10 A(5,6,9) 128.2449 estimate D2E/DX2 ! ! A11 A(1,7,5) 104.9736 estimate D2E/DX2 ! ! A12 A(1,7,8) 126.773 estimate D2E/DX2 ! ! A13 A(5,7,8) 128.2533 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0188 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9795 estimate D2E/DX2 ! ! D3 D(7,1,2,4) 179.9769 estimate D2E/DX2 ! ! D4 D(7,1,2,6) -0.0248 estimate D2E/DX2 ! ! D5 D(2,1,7,5) -0.0132 estimate D2E/DX2 ! ! D6 D(2,1,7,8) 179.9872 estimate D2E/DX2 ! ! D7 D(3,1,7,5) 179.9828 estimate D2E/DX2 ! ! D8 D(3,1,7,8) -0.0168 estimate D2E/DX2 ! ! D9 D(1,2,6,5) 0.0519 estimate D2E/DX2 ! ! D10 D(1,2,6,9) -179.948 estimate D2E/DX2 ! ! D11 D(4,2,6,5) -179.9497 estimate D2E/DX2 ! ! D12 D(4,2,6,9) 0.0504 estimate D2E/DX2 ! ! D13 D(7,5,6,2) -0.057 estimate D2E/DX2 ! ! D14 D(7,5,6,9) 179.9429 estimate D2E/DX2 ! ! D15 D(6,5,7,1) 0.0439 estimate D2E/DX2 ! ! D16 D(6,5,7,8) -179.9565 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 1.169528 1.607637 0.000000 2 6 0 0.093712 2.413194 -0.000288 3 1 0 2.219315 1.904125 0.000282 4 1 0 0.082355 3.503990 -0.000006 5 8 0 -0.753425 0.159817 0.000000 6 6 0 -1.186195 1.633313 -0.001130 7 6 0 0.782300 0.159817 0.000000 8 8 0 1.561426 -0.828380 0.000007 9 8 0 -2.353970 2.102216 -0.002474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 H 1.090852 2.185713 0.000000 4 H 2.185887 1.090855 2.669488 0.000000 5 O 2.407059 2.407353 3.446708 3.447031 0.000000 6 C 2.355863 1.498792 3.416261 2.260233 1.535735 7 C 1.498709 2.356239 2.260005 3.416638 1.535725 8 O 2.467340 3.558369 2.810588 4.577891 2.516956 9 O 3.558041 2.467359 4.577574 2.810811 2.516876 6 7 8 9 6 C 0.000000 7 C 2.458895 0.000000 8 O 3.689086 1.258400 0.000000 9 O 1.258400 3.689053 4.890677 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 0.671863 1.217947 -0.000046 2 6 0 -0.672124 1.218149 0.000306 3 1 0 1.334604 2.084395 -0.000282 4 1 0 -1.334884 2.084586 0.000700 5 8 0 0.000050 -1.093459 0.000816 6 6 0 -1.229412 -0.173184 0.000055 7 6 0 1.229483 -0.173164 0.000015 8 8 0 2.445402 -0.497374 -0.000480 9 8 0 -2.445275 -0.497600 -0.000635 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0237098 2.0883883 1.6097539 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 172.8400985097 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.732263876354E-01 A.U. after 15 cycles NFock= 14 Conv=0.40D-08 -V/T= 0.9969 ********************************************************************** 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 -- -1.48485 -1.42933 -1.36592 -1.25570 -0.99117 Alpha occ. eigenvalues -- -0.84549 -0.80279 -0.68754 -0.64635 -0.61577 Alpha occ. eigenvalues -- -0.61167 -0.56695 -0.56212 -0.55066 -0.47514 Alpha occ. eigenvalues -- -0.44415 -0.44359 -0.43982 Alpha virt. eigenvalues -- -0.06420 0.01329 0.01645 0.03168 0.05641 Alpha virt. eigenvalues -- 0.07631 0.12039 0.12386 0.13462 0.14778 Alpha virt. eigenvalues -- 0.19704 0.20027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156623 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156488 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.814574 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.814504 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.269189 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.668853 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.668769 0.000000 0.000000 8 O 0.000000 6.225489 0.000000 9 O 0.000000 0.000000 6.225510 Mulliken charges: 1 1 C -0.156623 2 C -0.156488 3 H 0.185426 4 H 0.185496 5 O -0.269189 6 C 0.331147 7 C 0.331231 8 O -0.225489 9 O -0.225510 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028802 2 C 0.029007 5 O -0.269189 6 C 0.331147 7 C 0.331231 8 O -0.225489 9 O -0.225510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 4.0282 Z= 0.0006 Tot= 4.0282 N-N= 1.728400985097D+02 E-N=-2.940183665930D+02 KE=-2.337029480951D+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 -0.006755494 -0.008637663 0.000008849 2 6 -0.006441634 -0.009105342 -0.000020239 3 1 0.002463875 -0.001310103 0.000005959 4 1 -0.001949866 0.001970915 -0.000009192 5 8 0.039738721 0.053095706 -0.000095194 6 6 -0.016567508 -0.016641245 0.000010405 7 6 -0.011357491 -0.020548157 -0.000013653 8 8 -0.080587113 0.061228275 0.000004011 9 8 0.081456509 -0.060052387 0.000109054 ------------------------------------------------------------------- Cartesian Forces: Max 0.081456509 RMS 0.031177944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097976072 RMS 0.032770557 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 --- 0.00448 0.00591 0.00612 0.01611 0.01636 Eigenvalues --- 0.02160 0.16000 0.16000 0.22643 0.24694 Eigenvalues --- 0.25000 0.25000 0.28333 0.28529 0.31449 Eigenvalues --- 0.32337 0.34714 0.34714 0.54026 0.80209 Eigenvalues --- 0.80209 RFO step: Lambda=-8.20183330D-02 EMin= 4.47536795D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.682 Iteration 1 RMS(Cart)= 0.07725862 RMS(Int)= 0.00216163 Iteration 2 RMS(Cart)= 0.00252121 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00001015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53977 -0.01420 0.00000 -0.01394 -0.01392 2.52585 R2 2.06141 0.00202 0.00000 0.00320 0.00320 2.06461 R3 2.83215 -0.01607 0.00000 -0.02628 -0.02627 2.80588 R4 2.06142 0.00199 0.00000 0.00316 0.00316 2.06458 R5 2.83231 -0.01609 0.00000 -0.02631 -0.02631 2.80600 R6 2.90212 -0.08494 0.00000 -0.15752 -0.15754 2.74458 R7 2.90210 -0.08491 0.00000 -0.15747 -0.15748 2.74462 R8 2.37803 -0.09797 0.00000 -0.07553 -0.07553 2.30251 R9 2.37803 -0.09798 0.00000 -0.07553 -0.07553 2.30250 A1 2.22361 0.01267 0.00000 0.02729 0.02728 2.25089 A2 1.95218 -0.02136 0.00000 -0.04338 -0.04336 1.90883 A3 2.10739 0.00869 0.00000 0.01609 0.01607 2.12347 A4 2.22393 0.01261 0.00000 0.02715 0.02714 2.25107 A5 1.95162 -0.02123 0.00000 -0.04311 -0.04308 1.90854 A6 2.10763 0.00863 0.00000 0.01595 0.01594 2.12358 A7 1.85647 -0.00124 0.00000 -0.00500 -0.00504 1.85143 A8 1.83238 0.02189 0.00000 0.04569 0.04568 1.87806 A9 2.21252 0.01923 0.00000 0.03909 0.03910 2.25161 A10 2.23830 -0.04112 0.00000 -0.08478 -0.08478 2.15352 A11 1.83214 0.02194 0.00000 0.04580 0.04580 1.87793 A12 2.21261 0.01920 0.00000 0.03904 0.03904 2.25165 A13 2.23844 -0.04114 0.00000 -0.08484 -0.08483 2.15361 D1 -0.00033 0.00000 0.00000 0.00001 0.00001 -0.00031 D2 3.14123 0.00002 0.00000 0.00007 0.00007 3.14130 D3 3.14119 0.00001 0.00000 0.00005 0.00005 3.14123 D4 -0.00043 0.00002 0.00000 0.00010 0.00010 -0.00033 D5 -0.00023 0.00000 0.00000 -0.00002 -0.00002 -0.00025 D6 3.14137 0.00000 0.00000 -0.00001 -0.00001 3.14136 D7 3.14129 0.00001 0.00000 0.00001 0.00001 3.14130 D8 -0.00029 0.00000 0.00000 0.00002 0.00002 -0.00027 D9 0.00091 -0.00001 0.00000 -0.00011 -0.00011 0.00080 D10 -3.14069 -0.00001 0.00000 -0.00004 -0.00004 -3.14072 D11 -3.14071 0.00000 0.00000 -0.00005 -0.00006 -3.14077 D12 0.00088 0.00000 0.00000 0.00001 0.00001 0.00089 D13 -0.00099 0.00001 0.00000 0.00007 0.00007 -0.00092 D14 3.14060 0.00000 0.00000 0.00000 0.00001 3.14060 D15 0.00077 0.00000 0.00000 -0.00004 -0.00004 0.00073 D16 -3.14083 0.00000 0.00000 -0.00005 -0.00005 -3.14088 Item Value Threshold Converged? Maximum Force 0.097976 0.000450 NO RMS Force 0.032771 0.000300 NO Maximum Displacement 0.289533 0.001800 NO RMS Displacement 0.077323 0.001200 NO Predicted change in Energy=-4.054211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.180374 1.628208 0.000023 2 6 0 0.110384 2.429258 -0.000295 3 1 0 2.239476 1.896457 0.000340 4 1 0 0.069272 3.521012 -0.000037 5 8 0 -0.717333 0.208084 -0.000099 6 6 0 -1.123109 1.602618 -0.001072 7 6 0 0.735051 0.211754 -0.000052 8 8 0 1.408212 -0.803837 -0.000053 9 8 0 -2.287280 1.962178 -0.002364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336622 0.000000 3 H 1.092545 2.194746 0.000000 4 H 2.194825 1.092529 2.710898 0.000000 5 O 2.370241 2.370386 3.404897 3.405032 0.000000 6 C 2.303625 1.484870 3.375400 2.258763 1.452370 7 C 1.484808 2.303808 2.258654 3.375567 1.452389 8 O 2.442694 3.483857 2.825348 4.527370 2.354129 9 O 3.483700 2.442736 4.527234 2.825474 2.354058 6 7 8 9 6 C 0.000000 7 C 2.321048 0.000000 8 O 3.492651 1.218429 0.000000 9 O 1.218433 3.492632 4.616005 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 0.668254 1.245435 -0.000069 2 6 0 -0.668368 1.245547 0.000237 3 1 0 1.355391 2.094845 -0.000307 4 1 0 -1.355507 2.094935 0.000581 5 8 0 0.000008 -1.028656 0.000749 6 6 0 -1.160507 -0.155395 0.000077 7 6 0 1.160541 -0.155389 0.000013 8 8 0 2.308036 -0.565053 -0.000410 9 8 0 -2.307969 -0.565163 -0.000566 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8646506 2.3273048 1.7380563 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.0120801880 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 0.000001 0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.112881255509 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 0.9952 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 0.012881493 0.002945426 0.000009593 2 6 -0.000848550 0.013072760 -0.000006105 3 1 0.000549598 -0.001352926 0.000004568 4 1 -0.001451587 0.000146312 -0.000009498 5 8 0.018129747 0.024210365 -0.000062521 6 6 0.008248415 -0.019121665 0.000040526 7 6 -0.020713852 0.002537237 0.000001931 8 8 -0.020970842 -0.001811771 0.000002893 9 8 0.004175578 -0.020625738 0.000018613 ------------------------------------------------------------------- Cartesian Forces: Max 0.024210365 RMS 0.010576727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036868589 RMS 0.012214560 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= -3.97D-02 DEPred=-4.05D-02 R= 9.78D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.78D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00439 0.00613 0.00637 0.01563 0.01651 Eigenvalues --- 0.02176 0.15980 0.16000 0.20405 0.22691 Eigenvalues --- 0.25000 0.25197 0.27259 0.28482 0.31348 Eigenvalues --- 0.34698 0.34714 0.35848 0.54971 0.80209 Eigenvalues --- 1.03003 RFO step: Lambda=-9.81237329D-03 EMin= 4.39294017D-03 Quartic linear search produced a step of 0.40908. Iteration 1 RMS(Cart)= 0.07610378 RMS(Int)= 0.00360800 Iteration 2 RMS(Cart)= 0.00401635 RMS(Int)= 0.00007515 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00007515 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52585 0.01075 -0.00569 0.03788 0.03231 2.55816 R2 2.06461 0.00020 0.00131 -0.00151 -0.00020 2.06441 R3 2.80588 0.00907 -0.01075 0.05922 0.04851 2.85439 R4 2.06458 0.00020 0.00129 -0.00148 -0.00019 2.06439 R5 2.80600 0.00905 -0.01076 0.05914 0.04842 2.85442 R6 2.74458 -0.03687 -0.06444 -0.05527 -0.11981 2.62477 R7 2.74462 -0.03686 -0.06442 -0.05528 -0.11980 2.62482 R8 2.30251 -0.01008 -0.03090 0.02404 -0.00685 2.29565 R9 2.30250 -0.01008 -0.03090 0.02405 -0.00685 2.29565 A1 2.25089 0.00736 0.01116 0.01641 0.02749 2.27838 A2 1.90883 -0.01172 -0.01774 -0.01999 -0.03754 1.87128 A3 2.12347 0.00437 0.00658 0.00357 0.01006 2.13352 A4 2.25107 0.00732 0.01110 0.01633 0.02734 2.27841 A5 1.90854 -0.01166 -0.01762 -0.01982 -0.03727 1.87127 A6 2.12358 0.00434 0.00652 0.00350 0.00993 2.13351 A7 1.85143 0.00835 -0.00206 0.03639 0.03407 1.88550 A8 1.87806 0.00750 0.01869 0.00168 0.02031 1.89837 A9 2.25161 0.01752 0.01599 0.06234 0.07836 2.32998 A10 2.15352 -0.02502 -0.03468 -0.06402 -0.09868 2.05484 A11 1.87793 0.00753 0.01873 0.00174 0.02043 1.89836 A12 2.25165 0.01751 0.01597 0.06235 0.07834 2.32999 A13 2.15361 -0.02504 -0.03470 -0.06409 -0.09877 2.05484 D1 -0.00031 0.00000 0.00001 0.00002 0.00002 -0.00029 D2 3.14130 0.00001 0.00003 0.00017 0.00019 3.14149 D3 3.14123 0.00000 0.00002 -0.00001 0.00001 3.14125 D4 -0.00033 0.00001 0.00004 0.00014 0.00018 -0.00016 D5 -0.00025 0.00000 -0.00001 0.00031 0.00028 0.00003 D6 3.14136 0.00000 0.00000 -0.00002 -0.00004 3.14132 D7 3.14130 0.00001 0.00000 0.00029 0.00028 3.14158 D8 -0.00027 0.00000 0.00001 -0.00005 -0.00005 -0.00032 D9 0.00080 -0.00002 -0.00004 -0.00054 -0.00056 0.00024 D10 -3.14072 -0.00001 -0.00001 -0.00023 -0.00022 -3.14094 D11 -3.14077 -0.00001 -0.00002 -0.00039 -0.00042 -3.14119 D12 0.00089 0.00000 0.00001 -0.00009 -0.00008 0.00082 D13 -0.00092 0.00001 0.00003 0.00068 0.00071 -0.00021 D14 3.14060 0.00000 0.00000 0.00040 0.00044 3.14104 D15 0.00073 -0.00001 -0.00001 -0.00060 -0.00061 0.00012 D16 -3.14088 0.00000 -0.00002 -0.00029 -0.00034 -3.14123 Item Value Threshold Converged? Maximum Force 0.036869 0.000450 NO RMS Force 0.012215 0.000300 NO Maximum Displacement 0.289497 0.001800 NO RMS Displacement 0.076902 0.001200 NO Predicted change in Energy=-1.223624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.217066 1.662902 0.000071 2 6 0 0.133314 2.474100 -0.000361 3 1 0 2.283014 1.902018 0.000479 4 1 0 0.062279 3.564216 -0.000164 5 8 0 -0.678436 0.260065 -0.000565 6 6 0 -1.089177 1.586913 -0.000970 7 6 0 0.710412 0.239932 -0.000028 8 8 0 1.260090 -0.843398 -0.000007 9 8 0 -2.283514 1.808983 -0.002063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353721 0.000000 3 H 1.092438 2.224520 0.000000 4 H 2.224529 1.092428 2.773908 0.000000 5 O 2.358152 2.358153 3.386177 3.386159 0.000000 6 C 2.307495 1.510492 3.386881 2.288138 1.388969 7 C 1.510477 2.307498 2.288144 3.386877 1.388994 8 O 2.506669 3.503629 2.929792 4.567473 2.230586 9 O 3.503628 2.506679 4.567476 2.929776 2.230566 6 7 8 9 6 C 0.000000 7 C 2.247861 0.000000 8 O 3.380158 1.214805 0.000000 9 O 1.214808 3.380166 4.426315 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 0.676866 1.308316 -0.000089 2 6 0 -0.676855 1.308328 0.000076 3 1 0 1.386955 2.138493 -0.000269 4 1 0 -1.386953 2.138484 0.000313 5 8 0 -0.000012 -0.950604 0.000318 6 6 0 -1.123927 -0.134486 0.000140 7 6 0 1.123934 -0.134484 0.000091 8 8 0 2.213157 -0.672392 -0.000192 9 8 0 -2.213158 -0.672382 -0.000294 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3596398 2.5033841 1.7962968 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.2516942337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000001 0.000011 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.120750875015 A.U. after 13 cycles NFock= 12 Conv=0.55D-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 -0.008967652 -0.000173197 0.000011340 2 6 0.002352435 -0.008666501 0.000018792 3 1 -0.002200829 -0.001314293 -0.000000614 4 1 -0.000638877 -0.002475754 -0.000012137 5 8 -0.011905506 -0.015932633 0.000005126 6 6 0.002558879 0.024373071 -0.000024621 7 6 0.022645007 0.009323295 -0.000021253 8 8 0.002130611 -0.005601682 0.000012550 9 8 -0.005974068 0.000467693 0.000010817 ------------------------------------------------------------------- Cartesian Forces: Max 0.024373071 RMS 0.008259523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017443726 RMS 0.005018946 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.87D-03 DEPred=-1.22D-02 R= 6.43D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.0948D-01 Trust test= 6.43D-01 RLast= 2.70D-01 DXMaxT set to 8.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00423 0.00642 0.00668 0.01525 0.01671 Eigenvalues --- 0.02198 0.15950 0.16000 0.22285 0.22738 Eigenvalues --- 0.25000 0.25259 0.28473 0.31279 0.34517 Eigenvalues --- 0.34714 0.34918 0.42903 0.55023 0.80209 Eigenvalues --- 1.04003 RFO step: Lambda=-8.83725806D-04 EMin= 4.23170446D-03 Quartic linear search produced a step of -0.19395. Iteration 1 RMS(Cart)= 0.01044225 RMS(Int)= 0.00006814 Iteration 2 RMS(Cart)= 0.00006645 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55816 -0.00476 -0.00627 -0.00286 -0.00913 2.54904 R2 2.06441 -0.00244 0.00004 -0.00536 -0.00532 2.05909 R3 2.85439 -0.00656 -0.00941 -0.00952 -0.01893 2.83546 R4 2.06439 -0.00243 0.00004 -0.00535 -0.00531 2.05908 R5 2.85442 -0.00657 -0.00939 -0.00956 -0.01895 2.83546 R6 2.62477 0.01744 0.02324 0.01258 0.03581 2.66058 R7 2.62482 0.01743 0.02323 0.01253 0.03577 2.66059 R8 2.29565 0.00596 0.00133 0.00099 0.00231 2.29797 R9 2.29565 0.00596 0.00133 0.00099 0.00231 2.29796 A1 2.27838 -0.00200 -0.00533 0.00455 -0.00078 2.27760 A2 1.87128 0.00566 0.00728 0.00449 0.01177 1.88305 A3 2.13352 -0.00366 -0.00195 -0.00904 -0.01099 2.12253 A4 2.27841 -0.00201 -0.00530 0.00449 -0.00081 2.27761 A5 1.87127 0.00566 0.00723 0.00458 0.01180 1.88307 A6 2.13351 -0.00366 -0.00193 -0.00907 -0.01100 2.12251 A7 1.88550 -0.00388 -0.00661 -0.00266 -0.00927 1.87623 A8 1.89837 -0.00372 -0.00394 -0.00322 -0.00716 1.89121 A9 2.32998 0.00259 -0.01520 0.02740 0.01220 2.34218 A10 2.05484 0.00114 0.01914 -0.02418 -0.00504 2.04980 A11 1.89836 -0.00372 -0.00396 -0.00318 -0.00714 1.89122 A12 2.32999 0.00259 -0.01519 0.02740 0.01220 2.34219 A13 2.05484 0.00113 0.01916 -0.02422 -0.00506 2.04978 D1 -0.00029 0.00000 0.00000 0.00007 0.00007 -0.00023 D2 3.14149 0.00000 -0.00004 0.00038 0.00035 -3.14135 D3 3.14125 0.00000 0.00000 0.00011 0.00010 3.14135 D4 -0.00016 0.00000 -0.00003 0.00041 0.00038 0.00023 D5 0.00003 -0.00001 -0.00006 0.00048 0.00044 0.00047 D6 3.14132 0.00001 0.00001 0.00089 0.00090 -3.14096 D7 3.14158 0.00000 -0.00005 0.00052 0.00047 -3.14114 D8 -0.00032 0.00001 0.00001 0.00092 0.00093 0.00062 D9 0.00024 0.00000 0.00011 -0.00119 -0.00109 -0.00085 D10 -3.14094 -0.00001 0.00004 -0.00158 -0.00155 3.14069 D11 -3.14119 0.00000 0.00008 -0.00092 -0.00084 3.14116 D12 0.00082 -0.00001 0.00002 -0.00131 -0.00130 -0.00048 D13 -0.00021 0.00000 -0.00014 0.00149 0.00135 0.00113 D14 3.14104 0.00001 -0.00008 0.00182 0.00172 -3.14042 D15 0.00012 0.00001 0.00012 -0.00124 -0.00112 -0.00100 D16 -3.14123 -0.00001 0.00007 -0.00158 -0.00150 3.14046 Item Value Threshold Converged? Maximum Force 0.017444 0.000450 NO RMS Force 0.005019 0.000300 NO Maximum Displacement 0.027757 0.001800 NO RMS Displacement 0.010434 0.001200 NO Predicted change in Energy=-1.029048D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211612 1.659641 0.000102 2 6 0 0.131716 2.467932 -0.000602 3 1 0 2.274623 1.898981 0.000827 4 1 0 0.061727 3.555299 -0.000428 5 8 0 -0.682848 0.254150 -0.001812 6 6 0 -1.092965 1.601015 -0.001109 7 6 0 0.725004 0.240277 -0.000247 8 8 0 1.274779 -0.844377 0.000652 9 8 0 -2.288599 1.822813 -0.000992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348892 0.000000 3 H 1.089622 2.217151 0.000000 4 H 2.217150 1.089618 2.764110 0.000000 5 O 2.358896 2.358886 3.384097 3.384077 0.000000 6 C 2.305323 1.500463 3.380745 2.269921 1.407920 7 C 1.500460 2.305306 2.269938 3.380726 1.407922 8 O 2.504815 3.503996 2.919881 4.563842 2.244788 9 O 3.504012 2.504815 4.563858 2.919853 2.244802 6 7 8 9 6 C 0.000000 7 C 2.270819 0.000000 8 O 3.403844 1.216030 0.000000 9 O 1.216032 3.403854 4.451019 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 0.674453 1.300598 -0.000002 2 6 0 -0.674439 1.300592 -0.000190 3 1 0 1.382057 2.129195 0.000195 4 1 0 -1.382053 2.129175 -0.000004 5 8 0 0.000000 -0.959823 -0.000954 6 6 0 -1.135409 -0.127307 -0.000076 7 6 0 1.135410 -0.127303 -0.000082 8 8 0 2.225503 -0.666212 0.000568 9 8 0 -2.225515 -0.666198 0.000624 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4072382 2.4755399 1.7856325 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 176.9994380673 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121791634761 A.U. after 12 cycles NFock= 11 Conv=0.42D-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 -0.002292165 -0.001129243 -0.000006627 2 6 -0.000439386 -0.002514657 0.000047379 3 1 0.000446367 0.000076590 -0.000003334 4 1 -0.000051170 0.000453533 -0.000011504 5 8 -0.000494761 -0.000657829 0.000042764 6 6 0.002156964 0.002924186 -0.000041662 7 6 0.002196655 0.002893442 -0.000010020 8 8 -0.000523328 -0.001201978 -0.000010902 9 8 -0.000999175 -0.000844046 -0.000006093 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924186 RMS 0.001276178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784848 RMS 0.000628182 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.04D-03 DEPred=-1.03D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 1.3614D+00 2.0134D-01 Trust test= 1.01D+00 RLast= 6.71D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00426 0.00645 0.00671 0.01541 0.01679 Eigenvalues --- 0.02204 0.15640 0.16000 0.18377 0.22723 Eigenvalues --- 0.25000 0.25308 0.28477 0.31300 0.33342 Eigenvalues --- 0.34714 0.34758 0.48813 0.54705 0.80209 Eigenvalues --- 1.07805 RFO step: Lambda=-5.14413105D-05 EMin= 4.25742596D-03 Quartic linear search produced a step of 0.09285. Iteration 1 RMS(Cart)= 0.00274495 RMS(Int)= 0.00001183 Iteration 2 RMS(Cart)= 0.00001234 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54904 -0.00062 -0.00085 -0.00058 -0.00142 2.54761 R2 2.05909 0.00045 -0.00049 0.00166 0.00116 2.06025 R3 2.83546 -0.00178 -0.00176 -0.00481 -0.00656 2.82890 R4 2.05908 0.00046 -0.00049 0.00167 0.00118 2.06026 R5 2.83546 -0.00178 -0.00176 -0.00481 -0.00657 2.82889 R6 2.66058 0.00032 0.00333 -0.00152 0.00180 2.66238 R7 2.66059 0.00032 0.00332 -0.00152 0.00180 2.66238 R8 2.29797 0.00083 0.00021 0.00097 0.00118 2.29915 R9 2.29796 0.00084 0.00021 0.00098 0.00119 2.29916 A1 2.27760 -0.00017 -0.00007 -0.00009 -0.00016 2.27744 A2 1.88305 0.00039 0.00109 0.00051 0.00161 1.88466 A3 2.12253 -0.00022 -0.00102 -0.00042 -0.00144 2.12109 A4 2.27761 -0.00017 -0.00007 -0.00009 -0.00016 2.27744 A5 1.88307 0.00039 0.00110 0.00049 0.00159 1.88466 A6 2.12251 -0.00022 -0.00102 -0.00040 -0.00142 2.12109 A7 1.87623 -0.00008 -0.00086 0.00102 0.00015 1.87638 A8 1.89121 -0.00035 -0.00066 -0.00100 -0.00167 1.88954 A9 2.34218 0.00134 0.00113 0.00682 0.00795 2.35013 A10 2.04980 -0.00099 -0.00047 -0.00582 -0.00629 2.04351 A11 1.89122 -0.00035 -0.00066 -0.00101 -0.00168 1.88954 A12 2.34219 0.00134 0.00113 0.00681 0.00795 2.35014 A13 2.04978 -0.00099 -0.00047 -0.00580 -0.00627 2.04351 D1 -0.00023 0.00001 0.00001 0.00033 0.00034 0.00011 D2 -3.14135 -0.00001 0.00003 -0.00108 -0.00105 3.14079 D3 3.14135 0.00001 0.00001 0.00077 0.00077 -3.14106 D4 0.00023 -0.00001 0.00004 -0.00065 -0.00061 -0.00039 D5 0.00047 0.00000 0.00004 -0.00189 -0.00185 -0.00138 D6 -3.14096 0.00000 0.00008 -0.00079 -0.00070 3.14153 D7 -3.14114 0.00000 0.00004 -0.00150 -0.00146 3.14059 D8 0.00062 0.00000 0.00009 -0.00040 -0.00031 0.00031 D9 -0.00085 0.00002 -0.00010 0.00299 0.00288 0.00203 D10 3.14069 0.00001 -0.00014 0.00057 0.00042 3.14111 D11 3.14116 0.00000 -0.00008 0.00172 0.00165 -3.14038 D12 -0.00048 -0.00001 -0.00012 -0.00069 -0.00082 -0.00130 D13 0.00113 -0.00002 0.00012 -0.00412 -0.00399 -0.00285 D14 -3.14042 -0.00001 0.00016 -0.00217 -0.00202 3.14074 D15 -0.00100 0.00002 -0.00010 0.00373 0.00362 0.00262 D16 3.14046 0.00002 -0.00014 0.00284 0.00271 -3.14002 Item Value Threshold Converged? Maximum Force 0.001785 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.008204 0.001800 NO RMS Displacement 0.002747 0.001200 NO Predicted change in Energy=-3.213226D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.210870 1.659288 0.000285 2 6 0 0.131581 2.467132 -0.000141 3 1 0 2.274444 1.898931 0.000651 4 1 0 0.061737 3.555133 -0.000316 5 8 0 -0.681146 0.256427 0.000582 6 6 0 -1.091636 1.604170 -0.001678 7 6 0 0.727656 0.242434 -0.000409 8 8 0 1.270816 -0.846255 -0.000443 9 8 0 -2.289273 1.818472 -0.002141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348138 0.000000 3 H 1.090238 2.216916 0.000000 4 H 2.216920 1.090240 2.763889 0.000000 5 O 2.355366 2.355365 3.381322 3.381322 0.000000 6 C 2.303167 1.496986 3.378963 2.266391 1.408871 7 C 1.496988 2.303169 2.266394 3.378968 1.408872 8 O 2.506260 3.503768 2.922895 4.564438 2.241889 9 O 3.503762 2.506252 4.564427 2.922882 2.241888 6 7 8 9 6 C 0.000000 7 C 2.272477 0.000000 8 O 3.403787 1.216662 0.000000 9 O 1.216659 3.403786 4.446910 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 0.674065 1.300043 0.000183 2 6 0 -0.674074 1.300038 0.000300 3 1 0 1.381934 2.129223 0.000022 4 1 0 -1.381955 2.129212 0.000171 5 8 0 0.000003 -0.956810 0.001406 6 6 0 -1.136237 -0.123820 -0.000637 7 6 0 1.136240 -0.123814 -0.000285 8 8 0 2.223457 -0.669912 -0.000599 9 8 0 -2.223452 -0.669917 -0.000502 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4063555 2.4786967 1.7872059 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0368744845 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121821330523 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 0.000712472 -0.000143143 -0.000073410 2 6 -0.000336607 0.000644571 -0.000173000 3 1 0.000181705 0.000235764 0.000028070 4 1 0.000175536 0.000239274 0.000029561 5 8 -0.000382923 -0.000512791 -0.000190326 6 6 -0.000729746 0.000158025 0.000321541 7 6 0.000358591 -0.000658719 0.000172640 8 8 -0.000229993 0.000200769 -0.000033982 9 8 0.000250965 -0.000163749 -0.000081095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000729746 RMS 0.000342121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749502 RMS 0.000241634 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.97D-05 DEPred=-3.21D-05 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 1.3614D+00 5.8557D-02 Trust test= 9.24D-01 RLast= 1.95D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00436 0.00648 0.00674 0.01547 0.01682 Eigenvalues --- 0.02205 0.14760 0.16000 0.16221 0.22722 Eigenvalues --- 0.25000 0.25596 0.28478 0.31302 0.33553 Eigenvalues --- 0.34714 0.38450 0.46822 0.58920 0.80209 Eigenvalues --- 1.12010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-3.75138443D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91233 0.08767 Iteration 1 RMS(Cart)= 0.00305925 RMS(Int)= 0.00002877 Iteration 2 RMS(Cart)= 0.00002181 RMS(Int)= 0.00001663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54761 0.00075 0.00012 0.00085 0.00098 2.54859 R2 2.06025 0.00023 -0.00010 0.00085 0.00075 2.06100 R3 2.82890 0.00061 0.00058 0.00003 0.00061 2.82951 R4 2.06026 0.00023 -0.00010 0.00085 0.00075 2.06101 R5 2.82889 0.00061 0.00058 0.00004 0.00062 2.82951 R6 2.66238 0.00042 -0.00016 0.00153 0.00137 2.66375 R7 2.66238 0.00042 -0.00016 0.00153 0.00137 2.66375 R8 2.29915 -0.00028 -0.00010 -0.00022 -0.00033 2.29883 R9 2.29916 -0.00028 -0.00010 -0.00023 -0.00033 2.29883 A1 2.27744 -0.00016 0.00001 -0.00106 -0.00103 2.27640 A2 1.88466 -0.00008 -0.00014 0.00023 0.00007 1.88473 A3 2.12109 0.00024 0.00013 0.00083 0.00096 2.12205 A4 2.27744 -0.00016 0.00001 -0.00106 -0.00104 2.27640 A5 1.88466 -0.00008 -0.00014 0.00022 0.00008 1.88473 A6 2.12109 0.00024 0.00012 0.00084 0.00096 2.12205 A7 1.87638 0.00001 -0.00001 -0.00024 -0.00029 1.87609 A8 1.88954 0.00007 0.00015 -0.00008 0.00001 1.88956 A9 2.35013 0.00010 -0.00070 0.00235 0.00162 2.35175 A10 2.04351 -0.00017 0.00055 -0.00224 -0.00172 2.04179 A11 1.88954 0.00007 0.00015 -0.00008 0.00002 1.88956 A12 2.35014 0.00010 -0.00070 0.00234 0.00163 2.35177 A13 2.04351 -0.00017 0.00055 -0.00224 -0.00170 2.04180 D1 0.00011 0.00000 -0.00003 -0.00015 -0.00017 -0.00006 D2 3.14079 0.00003 0.00009 0.00234 0.00243 -3.13997 D3 -3.14106 -0.00001 -0.00007 -0.00108 -0.00114 3.14098 D4 -0.00039 0.00003 0.00005 0.00141 0.00146 0.00108 D5 -0.00138 0.00003 0.00016 0.00875 0.00891 0.00753 D6 3.14153 -0.00003 0.00006 -0.00372 -0.00366 3.13787 D7 3.14059 0.00003 0.00013 0.00792 0.00804 -3.13455 D8 0.00031 -0.00004 0.00003 -0.00455 -0.00453 -0.00422 D9 0.00203 -0.00008 -0.00025 -0.01112 -0.01137 -0.00934 D10 3.14111 0.00005 -0.00004 0.00696 0.00694 -3.13513 D11 -3.14038 -0.00004 -0.00014 -0.00891 -0.00905 3.13375 D12 -0.00130 0.00008 0.00007 0.00918 0.00926 0.00796 D13 -0.00285 0.00010 0.00035 0.01640 0.01674 0.01389 D14 3.14074 0.00000 0.00018 0.00194 0.00215 -3.14030 D15 0.00262 -0.00008 -0.00032 -0.01557 -0.01588 -0.01325 D16 -3.14002 -0.00003 -0.00024 -0.00560 -0.00585 3.13731 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.013750 0.001800 NO RMS Displacement 0.003061 0.001200 NO Predicted change in Energy=-5.590641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211281 1.659406 0.000245 2 6 0 0.131578 2.467559 -0.000393 3 1 0 2.274995 1.900238 -0.000239 4 1 0 0.062840 3.556027 -0.001492 5 8 0 -0.681429 0.256050 -0.006694 6 6 0 -1.091970 1.604503 0.003103 7 6 0 0.728068 0.242213 0.002645 8 8 0 1.269447 -0.847164 0.000778 9 8 0 -2.289762 1.816899 -0.001561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348655 0.000000 3 H 1.090636 2.217226 0.000000 4 H 2.217226 1.090637 2.763199 0.000000 5 O 2.356228 2.356224 3.382875 3.382870 0.000000 6 C 2.303907 1.497313 3.379929 2.267609 1.409598 7 C 1.497310 2.303903 2.267606 3.379927 1.409596 8 O 2.507245 3.504588 2.925636 4.565523 2.241218 9 O 3.504584 2.507238 4.565518 2.925628 2.241207 6 7 8 9 6 C 0.000000 7 C 2.273405 0.000000 8 O 3.403964 1.216486 0.000000 9 O 1.216487 3.403961 4.445808 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 0.674327 1.300800 -0.000841 2 6 0 -0.674328 1.300797 -0.000923 3 1 0 1.381597 2.131013 -0.002489 4 1 0 -1.381602 2.131008 -0.002604 5 8 0 -0.000003 -0.956870 -0.005130 6 6 0 -1.136702 -0.123327 0.004260 7 6 0 1.136703 -0.123325 0.002866 8 8 0 2.222906 -0.671046 0.001126 9 8 0 -2.222902 -0.671045 0.000619 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3973876 2.4792543 1.7868063 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0191650153 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121807850550 A.U. after 11 cycles NFock= 10 Conv=0.98D-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 0.000173159 -0.000041400 0.000456986 2 6 -0.000088078 0.000156593 0.000750361 3 1 -0.000103835 0.000085485 -0.000081623 4 1 0.000111081 -0.000076305 -0.000074297 5 8 0.000270522 0.000359356 0.001090223 6 6 0.000021765 -0.000516578 -0.001760906 7 6 -0.000501590 -0.000127442 -0.001228967 8 8 0.000134722 0.000023738 0.000334947 9 8 -0.000017746 0.000136554 0.000513275 ------------------------------------------------------------------- Cartesian Forces: Max 0.001760906 RMS 0.000538682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520321 RMS 0.000208399 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 1.35D-05 DEPred=-5.59D-06 R=-2.41D+00 Trust test=-2.41D+00 RLast= 3.36D-02 DXMaxT set to 4.05D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.00519 0.00647 0.01511 0.01669 0.02200 Eigenvalues --- 0.03264 0.06921 0.16000 0.16334 0.22722 Eigenvalues --- 0.24998 0.25693 0.28477 0.31302 0.32474 Eigenvalues --- 0.34714 0.36471 0.47285 0.58485 0.80209 Eigenvalues --- 1.13010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.14374557D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22864 0.78417 -0.01281 Iteration 1 RMS(Cart)= 0.00252762 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001619 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54859 -0.00006 -0.00077 0.00100 0.00022 2.54881 R2 2.06100 -0.00008 -0.00056 0.00070 0.00014 2.06114 R3 2.82951 0.00005 -0.00055 0.00076 0.00020 2.82971 R4 2.06101 -0.00008 -0.00056 0.00070 0.00014 2.06114 R5 2.82951 0.00004 -0.00056 0.00076 0.00020 2.82971 R6 2.66375 -0.00025 -0.00104 0.00121 0.00017 2.66392 R7 2.66375 -0.00025 -0.00103 0.00120 0.00017 2.66392 R8 2.29883 0.00004 0.00027 -0.00033 -0.00006 2.29877 R9 2.29883 0.00004 0.00027 -0.00033 -0.00006 2.29877 A1 2.27640 -0.00009 0.00080 -0.00116 -0.00036 2.27604 A2 1.88473 -0.00004 -0.00004 0.00003 0.00000 1.88473 A3 2.12205 0.00013 -0.00076 0.00112 0.00036 2.12241 A4 2.27640 -0.00009 0.00080 -0.00116 -0.00036 2.27604 A5 1.88473 -0.00004 -0.00004 0.00003 0.00000 1.88473 A6 2.12205 0.00013 -0.00076 0.00113 0.00036 2.12242 A7 1.87609 0.00010 0.00023 -0.00019 0.00004 1.87612 A8 1.88956 -0.00001 -0.00003 0.00007 0.00004 1.88960 A9 2.35175 -0.00014 -0.00115 0.00142 0.00027 2.35202 A10 2.04179 0.00015 0.00125 -0.00147 -0.00022 2.04157 A11 1.88956 -0.00001 -0.00004 0.00008 0.00003 1.88960 A12 2.35177 -0.00014 -0.00116 0.00142 0.00025 2.35202 A13 2.04180 0.00015 0.00123 -0.00146 -0.00024 2.04157 D1 -0.00006 0.00000 0.00014 -0.00011 0.00003 -0.00003 D2 -3.13997 -0.00008 -0.00189 0.00087 -0.00101 -3.14098 D3 3.14098 0.00000 0.00089 -0.00046 0.00043 3.14141 D4 0.00108 -0.00008 -0.00114 0.00052 -0.00062 0.00046 D5 0.00753 -0.00024 -0.00689 -0.00140 -0.00829 -0.00076 D6 3.13787 0.00029 0.00282 0.00264 0.00546 -3.13986 D7 -3.13455 -0.00024 -0.00622 -0.00171 -0.00793 3.14070 D8 -0.00422 0.00029 0.00349 0.00233 0.00582 0.00160 D9 -0.00934 0.00038 0.00881 0.00052 0.00933 -0.00002 D10 -3.13513 -0.00036 -0.00535 -0.00183 -0.00718 3.14087 D11 3.13375 0.00030 0.00700 0.00140 0.00840 -3.14103 D12 0.00796 -0.00043 -0.00716 -0.00095 -0.00811 -0.00015 D13 0.01389 -0.00052 -0.01297 -0.00139 -0.01435 -0.00046 D14 -3.14030 0.00006 -0.00168 0.00051 -0.00119 -3.14149 D15 -0.01325 0.00047 0.01229 0.00170 0.01398 0.00073 D16 3.13731 0.00005 0.00455 -0.00154 0.00303 3.14034 Item Value Threshold Converged? Maximum Force 0.000520 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.010781 0.001800 NO RMS Displacement 0.002528 0.001200 NO Predicted change in Energy=-1.679295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211362 1.659416 -0.000052 2 6 0 0.131566 2.467642 -0.000655 3 1 0 2.275060 1.900645 0.000996 4 1 0 0.063216 3.556207 -0.000212 5 8 0 -0.681509 0.255941 -0.000989 6 6 0 -1.092068 1.604518 -0.001249 7 6 0 0.728110 0.242120 -0.000886 8 8 0 1.269204 -0.847364 0.000697 9 8 0 -2.289892 1.816606 -0.001259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348773 0.000000 3 H 1.090708 2.217217 0.000000 4 H 2.217218 1.090709 2.762813 0.000000 5 O 2.356418 2.356420 3.383246 3.383249 0.000000 6 C 2.304085 1.497419 3.380125 2.267989 1.409688 7 C 1.497418 2.304086 2.267986 3.380126 1.409687 8 O 2.507447 3.504780 2.926311 4.565725 2.241109 9 O 3.504782 2.507451 4.565726 2.926317 2.241110 6 7 8 9 6 C 0.000000 7 C 2.273582 0.000000 8 O 3.404018 1.216454 0.000000 9 O 1.216456 3.404019 4.445662 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 0.674388 1.300959 0.000008 2 6 0 -0.674386 1.300961 -0.000058 3 1 0 1.381409 2.131480 0.000617 4 1 0 -1.381405 2.131485 0.000510 5 8 0 0.000000 -0.956896 -0.000235 6 6 0 -1.136791 -0.123274 -0.000199 7 6 0 1.136791 -0.123275 -0.000742 8 8 0 2.222830 -0.671252 0.000512 9 8 0 -2.222832 -0.671251 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3955557 2.4793208 1.7866881 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0151472857 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121823062732 A.U. after 11 cycles NFock= 10 Conv=0.77D-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 0.000026624 -0.000027368 -0.000090930 2 6 -0.000034550 0.000017204 0.000030222 3 1 -0.000154824 0.000040029 -0.000010426 4 1 0.000081908 -0.000137742 -0.000007690 5 8 0.000369149 0.000494205 -0.000082972 6 6 0.000185157 -0.000579339 0.000027925 7 6 -0.000609376 0.000016721 0.000240019 8 8 0.000193069 -0.000006547 -0.000088085 9 8 -0.000057157 0.000182838 -0.000018062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000609376 RMS 0.000222192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000356963 RMS 0.000124953 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.52D-05 DEPred=-1.68D-05 R= 9.06D-01 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 6.8069D-01 8.9239D-02 Trust test= 9.06D-01 RLast= 2.97D-02 DXMaxT set to 4.05D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.00520 0.00667 0.01562 0.01698 0.02204 Eigenvalues --- 0.04363 0.12239 0.16000 0.17901 0.22722 Eigenvalues --- 0.25000 0.26284 0.28478 0.31303 0.33271 Eigenvalues --- 0.34714 0.36184 0.46147 0.66925 0.80209 Eigenvalues --- 1.13801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.05223004D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.57109 0.08770 0.27554 0.06566 Iteration 1 RMS(Cart)= 0.00072039 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54881 -0.00023 -0.00034 0.00016 -0.00017 2.54864 R2 2.06114 -0.00014 -0.00039 0.00011 -0.00028 2.06086 R3 2.82971 -0.00010 0.00014 0.00003 0.00017 2.82988 R4 2.06114 -0.00014 -0.00039 0.00011 -0.00028 2.06086 R5 2.82971 -0.00010 0.00013 0.00003 0.00017 2.82988 R6 2.66392 -0.00036 -0.00066 -0.00009 -0.00075 2.66318 R7 2.66392 -0.00036 -0.00066 -0.00009 -0.00074 2.66318 R8 2.29877 0.00009 0.00006 0.00000 0.00006 2.29883 R9 2.29877 0.00009 0.00006 0.00000 0.00006 2.29883 A1 2.27604 -0.00006 0.00052 -0.00079 -0.00027 2.27577 A2 1.88473 -0.00002 -0.00013 -0.00001 -0.00014 1.88459 A3 2.12241 0.00009 -0.00039 0.00080 0.00041 2.12282 A4 2.27604 -0.00006 0.00052 -0.00079 -0.00027 2.27577 A5 1.88473 -0.00002 -0.00013 -0.00001 -0.00014 1.88459 A6 2.12242 0.00009 -0.00039 0.00080 0.00041 2.12282 A7 1.87612 0.00009 0.00007 0.00018 0.00025 1.87638 A8 1.88960 -0.00002 0.00009 -0.00008 0.00001 1.88961 A9 2.35202 -0.00018 -0.00119 0.00019 -0.00099 2.35103 A10 2.04157 0.00021 0.00110 -0.00011 0.00098 2.04255 A11 1.88960 -0.00002 0.00009 -0.00008 0.00001 1.88961 A12 2.35202 -0.00018 -0.00119 0.00019 -0.00099 2.35103 A13 2.04157 0.00021 0.00109 -0.00011 0.00098 2.04255 D1 -0.00003 0.00000 0.00002 0.00009 0.00011 0.00008 D2 -3.14098 -0.00003 -0.00032 -0.00085 -0.00117 3.14103 D3 3.14141 0.00000 0.00016 -0.00032 -0.00016 3.14125 D4 0.00046 -0.00003 -0.00019 -0.00125 -0.00144 -0.00098 D5 -0.00076 0.00005 0.00064 0.00094 0.00158 0.00082 D6 -3.13986 -0.00006 -0.00105 -0.00236 -0.00341 3.13992 D7 3.14070 0.00005 0.00075 0.00058 0.00133 -3.14115 D8 0.00160 -0.00006 -0.00093 -0.00272 -0.00365 -0.00205 D9 -0.00002 0.00001 -0.00031 0.00117 0.00086 0.00084 D10 3.14087 0.00003 0.00069 -0.00090 -0.00021 3.14065 D11 -3.14103 -0.00002 -0.00062 0.00034 -0.00029 -3.14132 D12 -0.00015 0.00000 0.00037 -0.00173 -0.00136 -0.00151 D13 -0.00046 0.00003 0.00070 -0.00056 0.00015 -0.00031 D14 -3.14149 0.00001 -0.00009 0.00109 0.00101 -3.14048 D15 0.00073 -0.00005 -0.00082 -0.00019 -0.00101 -0.00027 D16 3.14034 0.00004 0.00052 0.00244 0.00297 -3.13988 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.002800 0.001800 NO RMS Displacement 0.000721 0.001200 YES Predicted change in Energy=-1.154678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211217 1.659298 0.000163 2 6 0 0.131493 2.467469 -0.000297 3 1 0 2.274703 1.900784 0.000595 4 1 0 0.063448 3.555902 -0.000411 5 8 0 -0.681481 0.255980 -0.000726 6 6 0 -1.092094 1.604128 -0.001581 7 6 0 0.727743 0.241985 0.000596 8 8 0 1.269786 -0.847064 -0.000374 9 8 0 -2.289767 1.817250 -0.001573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348682 0.000000 3 H 1.090559 2.216863 0.000000 4 H 2.216863 1.090558 2.762076 0.000000 5 O 2.356186 2.356186 3.382959 3.382959 0.000000 6 C 2.303973 1.497507 3.379843 2.268194 1.409293 7 C 1.497506 2.303973 2.268194 3.379843 1.409294 8 O 2.507047 3.504546 2.925838 4.565234 2.241461 9 O 3.504546 2.507048 4.565235 2.925840 2.241461 6 7 8 9 6 C 0.000000 7 C 2.273157 0.000000 8 O 3.403942 1.216487 0.000000 9 O 1.216487 3.403943 4.446233 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 0.674342 1.300709 -0.000009 2 6 0 -0.674341 1.300709 0.000043 3 1 0 1.381039 2.131309 -0.000148 4 1 0 -1.381037 2.131310 -0.000106 5 8 0 0.000000 -0.956917 0.000182 6 6 0 -1.136578 -0.123672 -0.000546 7 6 0 1.136579 -0.123673 0.000768 8 8 0 2.223116 -0.670733 -0.000415 9 8 0 -2.223117 -0.670732 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3985045 2.4790111 1.7867572 Standard basis: VSTO-6G (5D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 180 primitive gaussians, 30 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 177.0198288308 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 30 RedAO= F EigKep= 0.00D+00 NBF= 30 NBsUse= 30 1.00D-04 EigRej= 0.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\EndoAndExo\JHooton_MalAnhydrideOpt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=890485. 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. SCF Done: E(RAM1) = -0.121823825785 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000018622 -0.000063679 0.000140799 2 6 -0.000066543 -0.000000366 -0.000132650 3 1 -0.000046354 0.000021256 0.000005617 4 1 0.000033433 -0.000038357 -0.000000393 5 8 0.000056942 0.000075902 0.000011783 6 6 0.000080611 -0.000074883 0.000223752 7 6 -0.000094979 0.000056945 -0.000273859 8 8 0.000042905 -0.000014014 0.000096291 9 8 -0.000024638 0.000037196 -0.000071339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000273859 RMS 0.000091981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076393 RMS 0.000041298 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.63D-07 DEPred=-1.15D-06 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 7.22D-03 DXNew= 6.8069D-01 2.1654D-02 Trust test= 6.61D-01 RLast= 7.22D-03 DXMaxT set to 4.05D-01 ITU= 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00513 0.00968 0.01675 0.02167 0.03878 Eigenvalues --- 0.04363 0.09837 0.14676 0.16000 0.22722 Eigenvalues --- 0.25000 0.25787 0.28478 0.31302 0.33004 Eigenvalues --- 0.34714 0.40863 0.48309 0.68166 0.80210 Eigenvalues --- 1.15630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.59752448D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.32062 0.37329 0.05559 0.17828 0.07221 Iteration 1 RMS(Cart)= 0.00042307 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54864 -0.00004 -0.00009 0.00007 -0.00002 2.54862 R2 2.06086 -0.00004 -0.00012 0.00002 -0.00010 2.06075 R3 2.82988 -0.00006 0.00015 -0.00012 0.00003 2.82990 R4 2.06086 -0.00004 -0.00012 0.00002 -0.00011 2.06075 R5 2.82988 -0.00006 0.00015 -0.00012 0.00003 2.82990 R6 2.66318 -0.00005 -0.00002 -0.00022 -0.00023 2.66294 R7 2.66318 -0.00005 -0.00002 -0.00021 -0.00023 2.66294 R8 2.29883 0.00003 -0.00003 0.00005 0.00003 2.29885 R9 2.29883 0.00003 -0.00003 0.00005 0.00003 2.29885 A1 2.27577 -0.00003 0.00057 -0.00091 -0.00035 2.27542 A2 1.88459 0.00000 -0.00004 0.00000 -0.00004 1.88456 A3 2.12282 0.00003 -0.00053 0.00091 0.00038 2.12321 A4 2.27577 -0.00003 0.00057 -0.00091 -0.00035 2.27542 A5 1.88459 0.00000 -0.00004 0.00000 -0.00004 1.88456 A6 2.12282 0.00003 -0.00053 0.00091 0.00038 2.12320 A7 1.87638 0.00001 -0.00012 0.00023 0.00011 1.87649 A8 1.88961 -0.00001 0.00010 -0.00012 -0.00002 1.88959 A9 2.35103 -0.00003 -0.00039 0.00006 -0.00033 2.35070 A10 2.04255 0.00004 0.00029 0.00006 0.00035 2.04290 A11 1.88961 -0.00001 0.00010 -0.00012 -0.00002 1.88959 A12 2.35103 -0.00003 -0.00038 0.00006 -0.00033 2.35070 A13 2.04255 0.00004 0.00028 0.00006 0.00035 2.04290 D1 0.00008 0.00000 -0.00006 -0.00003 -0.00009 -0.00002 D2 3.14103 0.00004 0.00057 -0.00013 0.00044 3.14147 D3 3.14125 0.00003 0.00021 0.00045 0.00066 -3.14128 D4 -0.00098 0.00008 0.00085 0.00035 0.00120 0.00021 D5 0.00082 -0.00007 -0.00063 -0.00061 -0.00124 -0.00042 D6 3.13992 0.00004 0.00161 -0.00006 0.00155 3.14147 D7 -3.14115 -0.00004 -0.00039 -0.00017 -0.00056 3.14147 D8 -0.00205 0.00007 0.00186 0.00037 0.00222 0.00017 D9 0.00084 -0.00006 -0.00080 0.00002 -0.00078 0.00006 D10 3.14065 0.00002 0.00058 0.00105 0.00162 -3.14091 D11 -3.14132 -0.00002 -0.00023 -0.00008 -0.00030 3.14156 D12 -0.00151 0.00006 0.00115 0.00095 0.00210 0.00059 D13 -0.00031 0.00002 0.00039 -0.00040 -0.00001 -0.00032 D14 -3.14048 -0.00005 -0.00071 -0.00122 -0.00193 3.14077 D15 -0.00027 0.00003 0.00012 0.00060 0.00072 0.00045 D16 -3.13988 -0.00006 -0.00167 0.00017 -0.00150 -3.14138 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001534 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-5.978195D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3487 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4975 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4975 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.4093 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.4093 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.2165 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2165 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.392 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.9792 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.6288 -DE/DX = 0.0 ! ! A4 A(1,2,4) 130.392 -DE/DX = 0.0 ! ! A5 A(1,2,6) 107.9792 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.6288 -DE/DX = 0.0 ! ! A7 A(6,5,7) 107.5085 -DE/DX = 0.0 ! ! A8 A(2,6,5) 108.2666 -DE/DX = 0.0 ! ! A9 A(2,6,9) 134.7039 -DE/DX = 0.0 ! ! A10 A(5,6,9) 117.0294 -DE/DX = 0.0 ! ! A11 A(1,7,5) 108.2666 -DE/DX = 0.0 ! ! A12 A(1,7,8) 134.7039 -DE/DX = 0.0 ! ! A13 A(5,7,8) 117.0294 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0044 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 179.9678 -DE/DX = 0.0 ! ! D3 D(7,1,2,4) -180.0198 -DE/DX = 0.0 ! ! D4 D(7,1,2,6) -0.0564 -DE/DX = 0.0001 ! ! D5 D(2,1,7,5) 0.0468 -DE/DX = -0.0001 ! ! D6 D(2,1,7,8) 179.9042 -DE/DX = 0.0 ! ! D7 D(3,1,7,5) 180.0252 -DE/DX = 0.0 ! ! D8 D(3,1,7,8) -0.1175 -DE/DX = 0.0001 ! ! D9 D(1,2,6,5) 0.0482 -DE/DX = -0.0001 ! ! D10 D(1,2,6,9) -180.0537 -DE/DX = 0.0 ! ! D11 D(4,2,6,5) 180.0155 -DE/DX = 0.0 ! ! D12 D(4,2,6,9) -0.0865 -DE/DX = 0.0001 ! ! D13 D(7,5,6,2) -0.0179 -DE/DX = 0.0 ! ! D14 D(7,5,6,9) 180.0635 -DE/DX = 0.0 ! ! D15 D(6,5,7,1) -0.0156 -DE/DX = 0.0 ! ! D16 D(6,5,7,8) -179.9018 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211217 1.659298 0.000163 2 6 0 0.131493 2.467469 -0.000297 3 1 0 2.274703 1.900784 0.000595 4 1 0 0.063448 3.555902 -0.000411 5 8 0 -0.681481 0.255980 -0.000726 6 6 0 -1.092094 1.604128 -0.001581 7 6 0 0.727743 0.241985 0.000596 8 8 0 1.269786 -0.847064 -0.000374 9 8 0 -2.289767 1.817250 -0.001573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348682 0.000000 3 H 1.090559 2.216863 0.000000 4 H 2.216863 1.090558 2.762076 0.000000 5 O 2.356186 2.356186 3.382959 3.382959 0.000000 6 C 2.303973 1.497507 3.379843 2.268194 1.409293 7 C 1.497506 2.303973 2.268194 3.379843 1.409294 8 O 2.507047 3.504546 2.925838 4.565234 2.241461 9 O 3.504546 2.507048 4.565235 2.925840 2.241461 6 7 8 9 6 C 0.000000 7 C 2.273157 0.000000 8 O 3.403942 1.216487 0.000000 9 O 1.216487 3.403943 4.446233 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 0.674342 1.300709 -0.000009 2 6 0 -0.674341 1.300709 0.000043 3 1 0 1.381039 2.131309 -0.000148 4 1 0 -1.381037 2.131310 -0.000106 5 8 0 0.000000 -0.956917 0.000182 6 6 0 -1.136578 -0.123672 -0.000546 7 6 0 1.136579 -0.123673 0.000768 8 8 0 2.223116 -0.670733 -0.000415 9 8 0 -2.223117 -0.670732 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3985045 2.4790111 1.7867572 ********************************************************************** 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 -- -1.56139 -1.46444 -1.39465 -1.28145 -0.99103 Alpha occ. eigenvalues -- -0.85096 -0.84152 -0.69440 -0.65602 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56927 -0.56433 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44337 -0.44186 Alpha virt. eigenvalues -- -0.05948 0.03456 0.03505 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11908 0.12556 0.13332 0.17666 Alpha virt. eigenvalues -- 0.20776 0.21027 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153068 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153068 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.809165 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809165 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.252299 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687711 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687710 0.000000 0.000000 8 O 0.000000 6.223906 0.000000 9 O 0.000000 0.000000 6.223907 Mulliken charges: 1 1 C -0.153068 2 C -0.153068 3 H 0.190835 4 H 0.190835 5 O -0.252299 6 C 0.312289 7 C 0.312290 8 O -0.223906 9 O -0.223907 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037767 2 C 0.037767 5 O -0.252299 6 C 0.312289 7 C 0.312290 8 O -0.223906 9 O -0.223907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.5784 Z= 0.0004 Tot= 4.5784 N-N= 1.770198288308D+02 E-N=-3.014745063835D+02 KE=-2.375798647563D+01 1|1| IMPERIAL COLLEGE-CHWS-LAP72|FOpt|RAM1|ZDO|C4H2O3|JRH111|01-Nov-20 13|0||# opt am1 geom=connectivity||JHooton_MalAnhydrideOpt||0,1|C,1.21 12174873,1.6592981903,0.000163125|C,0.131493326,2.4674689201,-0.000296 8958|H,2.2747034221,1.9007840493,0.0005947338|H,0.0634484161,3.5559023 605,-0.0004111463|O,-0.681481078,0.2559796047,-0.0007256011|C,-1.09209 42878,1.6041279208,-0.0015809859|C,0.7277425216,0.2419849765,0.0005955 714|O,1.269785912,-0.8470642664,-0.0003744637|O,-2.2897671492,1.817249 5343,-0.0015731074||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218238|R MSD=2.920e-009|RMSF=9.198e-005|Dipole=1.0793804,1.4420614,0.0008288|PG =C01 [X(C4H2O3)]||@ CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 01 01:01:58 2013.