Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11464. 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 10-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Male ic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=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=1,75=-5/1,2,3; 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; 1/11=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=1,75=-5,135=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; 1/11=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; ---------------------------------------- OptFreq_MaleicAnhydride_SemiAM1 SA4213TS ---------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66791 1.25846 0.00008 C -0.66791 1.25846 0. O 0. -0.972 -0.00001 H 1.36077 2.08979 0.00016 H -1.36076 2.08978 0. C 1.1321 -0.15885 -0.00001 C -1.1321 -0.15886 -0.00006 O 2.24567 -0.59993 0.00009 O -2.24567 -0.59993 -0.0001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3358 estimate D2E/DX2 ! ! R2 R(1,4) 1.0822 estimate D2E/DX2 ! ! R3 R(1,6) 1.4914 estimate D2E/DX2 ! ! R4 R(2,5) 1.0822 estimate D2E/DX2 ! ! R5 R(2,7) 1.4914 estimate D2E/DX2 ! ! R6 R(3,6) 1.3939 estimate D2E/DX2 ! ! R7 R(3,7) 1.3939 estimate D2E/DX2 ! ! R8 R(6,8) 1.1977 estimate D2E/DX2 ! ! R9 R(7,9) 1.1977 estimate D2E/DX2 ! ! A1 A(2,1,4) 129.8093 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.1344 estimate D2E/DX2 ! ! A3 A(4,1,6) 122.0563 estimate D2E/DX2 ! ! A4 A(1,2,5) 129.8093 estimate D2E/DX2 ! ! A5 A(1,2,7) 108.1343 estimate D2E/DX2 ! ! A6 A(5,2,7) 122.0564 estimate D2E/DX2 ! ! A7 A(6,3,7) 108.6237 estimate D2E/DX2 ! ! A8 A(1,6,3) 107.5536 estimate D2E/DX2 ! ! A9 A(1,6,8) 129.7428 estimate D2E/DX2 ! ! A10 A(3,6,8) 122.7035 estimate D2E/DX2 ! ! A11 A(2,7,3) 107.5539 estimate D2E/DX2 ! ! A12 A(2,7,9) 129.7419 estimate D2E/DX2 ! ! A13 A(3,7,9) 122.7042 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 0.0008 estimate D2E/DX2 ! ! D2 D(4,1,2,7) -179.998 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -179.9985 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0027 estimate D2E/DX2 ! ! D5 D(2,1,6,3) -0.0049 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.996 estimate D2E/DX2 ! ! D7 D(4,1,6,3) 179.9957 estimate D2E/DX2 ! ! D8 D(4,1,6,8) 0.0046 estimate D2E/DX2 ! ! D9 D(1,2,7,3) 0.0004 estimate D2E/DX2 ! ! D10 D(1,2,7,9) 179.9979 estimate D2E/DX2 ! ! D11 D(5,2,7,3) -179.9986 estimate D2E/DX2 ! ! D12 D(5,2,7,9) -0.0011 estimate D2E/DX2 ! ! D13 D(7,3,6,1) 0.0051 estimate D2E/DX2 ! ! D14 D(7,3,6,8) 179.997 estimate D2E/DX2 ! ! D15 D(6,3,7,2) -0.0035 estimate D2E/DX2 ! ! D16 D(6,3,7,9) 179.9988 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667909 1.258465 0.000075 2 6 0 -0.667905 1.258465 0.000002 3 8 0 -0.000005 -0.971999 -0.000014 4 1 0 1.360768 2.089786 0.000165 5 1 0 -1.360764 2.089785 0.000004 6 6 0 1.132104 -0.158853 -0.000006 7 6 0 -1.132098 -0.158860 -0.000062 8 8 0 2.245669 -0.599933 0.000086 9 8 0 -2.245672 -0.599926 -0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335814 0.000000 3 O 2.328321 2.328316 0.000000 4 H 1.082196 2.192398 3.350556 0.000000 5 H 2.192398 1.082195 3.350550 2.721531 0.000000 6 C 1.491398 2.291031 1.393870 2.260236 3.357195 7 C 2.291034 1.491404 1.393854 3.357199 2.260242 8 O 2.437820 3.455800 2.276287 2.831544 4.498993 9 O 3.455802 2.437819 2.276282 4.498995 2.831538 6 7 8 9 6 C 0.000000 7 C 2.264202 0.000000 8 O 1.197739 3.406443 0.000000 9 O 3.406451 1.197742 4.491340 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 -0.667909 -1.258465 0.000075 2 6 0 0.667905 -1.258465 0.000002 3 8 0 0.000005 0.971999 -0.000014 4 1 0 -1.360768 -2.089786 0.000165 5 1 0 1.360764 -2.089785 0.000004 6 6 0 -1.132104 0.158853 -0.000006 7 6 0 1.132098 0.158860 -0.000062 8 8 0 -2.245669 0.599933 0.000086 9 8 0 2.245672 0.599926 -0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8415759 2.4470692 1.8023952 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 177.7576690927 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) = -0.116130084879 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 0.9951 ********************************************************************** 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 -- -1.57863 -1.48471 -1.41659 -1.28547 -0.99206 Alpha occ. eigenvalues -- -0.86068 -0.84269 -0.69765 -0.66839 -0.65949 Alpha occ. eigenvalues -- -0.61796 -0.57524 -0.57318 -0.57066 -0.48290 Alpha occ. eigenvalues -- -0.45046 -0.44493 -0.44231 Alpha virt. eigenvalues -- -0.05476 0.03784 0.03855 0.04270 0.06905 Alpha virt. eigenvalues -- 0.08292 0.12699 0.13040 0.13946 0.18329 Alpha virt. eigenvalues -- 0.20557 0.21025 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.174371 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.174366 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.249544 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.813353 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.813353 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.667892 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.667894 0.000000 0.000000 8 O 0.000000 6.219610 0.000000 9 O 0.000000 0.000000 6.219616 Mulliken charges: 1 1 C -0.174371 2 C -0.174366 3 O -0.249544 4 H 0.186647 5 H 0.186647 6 C 0.332108 7 C 0.332106 8 O -0.219610 9 O -0.219616 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012276 2 C 0.012281 3 O -0.249544 6 C 0.332108 7 C 0.332106 8 O -0.219610 9 O -0.219616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -3.9334 Z= 0.0000 Tot= 3.9334 N-N= 1.777576690927D+02 E-N=-3.025962090087D+02 KE=-2.386341280518D+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 0.007589336 0.010796262 -0.000007619 2 6 -0.007590066 0.010794430 0.000000540 3 8 0.000007886 -0.034755041 -0.000007040 4 1 0.005205552 0.004393620 0.000000322 5 1 -0.005205688 0.004393571 0.000000579 6 6 -0.020747228 0.031712108 0.000015958 7 6 0.020737306 0.031718863 0.000003195 8 8 0.034553592 -0.029527703 -0.000003407 9 8 -0.034550691 -0.029526111 -0.000002527 ------------------------------------------------------------------- Cartesian Forces: Max 0.034755041 RMS 0.017901592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042999146 RMS 0.013024943 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 --- 0.01097 0.01135 0.01375 0.01735 0.01932 Eigenvalues --- 0.02320 0.16000 0.16000 0.22734 0.24757 Eigenvalues --- 0.25000 0.25000 0.31644 0.33097 0.35730 Eigenvalues --- 0.35730 0.43872 0.45391 0.56064 1.05966 Eigenvalues --- 1.05967 RFO step: Lambda=-1.16646039D-02 EMin= 1.09726390D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03967212 RMS(Int)= 0.00108116 Iteration 2 RMS(Cart)= 0.00127666 RMS(Int)= 0.00001379 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00001375 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52432 0.02051 0.00000 0.03513 0.03515 2.55948 R2 2.04505 0.00671 0.00000 0.01818 0.01818 2.06323 R3 2.81833 0.01684 0.00000 0.04915 0.04916 2.86749 R4 2.04505 0.00671 0.00000 0.01818 0.01818 2.06323 R5 2.81834 0.01684 0.00000 0.04915 0.04915 2.86750 R6 2.63403 0.01508 0.00000 0.03098 0.03097 2.66500 R7 2.63400 0.01509 0.00000 0.03100 0.03098 2.66499 R8 2.26340 0.04300 0.00000 0.04014 0.04014 2.30353 R9 2.26340 0.04300 0.00000 0.04013 0.04013 2.30354 A1 2.26560 0.00243 0.00000 0.01114 0.01113 2.27673 A2 1.88730 -0.00244 0.00000 -0.00816 -0.00813 1.87917 A3 2.13028 0.00001 0.00000 -0.00298 -0.00300 2.12728 A4 2.26560 0.00243 0.00000 0.01115 0.01113 2.27673 A5 1.88730 -0.00244 0.00000 -0.00816 -0.00813 1.87917 A6 2.13029 0.00001 0.00000 -0.00298 -0.00300 2.12729 A7 1.89584 -0.00428 0.00000 -0.01844 -0.01849 1.87735 A8 1.87717 0.00458 0.00000 0.01738 0.01738 1.89454 A9 2.26444 0.01438 0.00000 0.05501 0.05501 2.31945 A10 2.14158 -0.01896 0.00000 -0.07239 -0.07239 2.06919 A11 1.87717 0.00458 0.00000 0.01738 0.01738 1.89454 A12 2.26442 0.01438 0.00000 0.05501 0.05501 2.31943 A13 2.14159 -0.01896 0.00000 -0.07239 -0.07239 2.06921 D1 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D2 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14158 D3 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14158 D4 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00005 D5 -0.00009 0.00000 0.00000 0.00017 0.00017 0.00009 D6 -3.14152 0.00000 0.00000 -0.00015 -0.00016 3.14150 D7 3.14152 0.00000 0.00000 0.00013 0.00013 -3.14154 D8 0.00008 0.00000 0.00000 -0.00020 -0.00020 -0.00012 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 3.14156 0.00000 0.00000 0.00009 0.00009 -3.14154 D11 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D12 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D13 0.00009 0.00000 0.00000 -0.00018 -0.00018 -0.00009 D14 3.14154 0.00000 0.00000 0.00013 0.00012 -3.14153 D15 -0.00006 0.00000 0.00000 0.00012 0.00012 0.00005 D16 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14158 Item Value Threshold Converged? Maximum Force 0.042999 0.000450 NO RMS Force 0.013025 0.000300 NO Maximum Displacement 0.134826 0.001800 NO RMS Displacement 0.039940 0.001200 NO Predicted change in Energy=-6.005693D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.677209 1.294068 0.000072 2 6 0 -0.677207 1.294069 0.000033 3 8 0 0.000000 -0.985024 -0.000045 4 1 0 1.385517 2.124948 0.000114 5 1 0 -1.385516 2.124948 0.000016 6 6 0 1.137761 -0.151764 0.000097 7 6 0 -1.137756 -0.151766 -0.000042 8 8 0 2.240490 -0.671280 0.000051 9 8 0 -2.240492 -0.671270 -0.000145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354416 0.000000 3 O 2.377577 2.377577 0.000000 4 H 1.091816 2.223779 3.404642 0.000000 5 H 2.223780 1.091816 3.404641 2.771033 0.000000 6 C 1.517411 2.320462 1.410257 2.290153 3.398580 7 C 2.320460 1.517414 1.410250 3.398579 2.290156 8 O 2.511262 3.517890 2.262351 2.924016 4.578953 9 O 3.517888 2.511258 2.262354 4.578950 2.924008 6 7 8 9 6 C 0.000000 7 C 2.275517 0.000000 8 O 1.218978 3.417958 0.000000 9 O 3.417964 1.218979 4.480981 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 -0.677206 -1.307331 0.000072 2 6 0 0.677211 -1.307328 0.000033 3 8 0 -0.000001 0.971763 -0.000044 4 1 0 -1.385512 -2.138212 0.000114 5 1 0 1.385521 -2.138206 0.000017 6 6 0 -1.137761 0.138500 0.000098 7 6 0 1.137756 0.138508 -0.000041 8 8 0 -2.240491 0.658014 0.000051 9 8 0 2.240491 0.658014 -0.000145 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3595937 2.4470431 1.7670991 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 176.5022352620 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000002 -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) = -0.120835565891 A.U. after 12 cycles NFock= 11 Conv=0.44D-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 -0.009002054 -0.013441197 0.000010033 2 6 0.009003018 -0.013442654 -0.000002396 3 8 0.000001658 0.005262467 0.000007621 4 1 -0.000681351 -0.002101283 -0.000000591 5 1 0.000681336 -0.002101264 -0.000000073 6 6 0.000049640 0.012926211 -0.000020187 7 6 -0.000054107 0.012928740 -0.000002841 8 8 -0.008919123 -0.000015288 0.000006423 9 8 0.008920984 -0.000015732 0.000002011 ------------------------------------------------------------------- Cartesian Forces: Max 0.013442654 RMS 0.006248838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015419983 RMS 0.004973175 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= -4.71D-03 DEPred=-6.01D-03 R= 7.84D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1741D-01 Trust test= 7.84D-01 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01065 0.01105 0.01379 0.01721 0.01943 Eigenvalues --- 0.02332 0.15872 0.16000 0.19939 0.22744 Eigenvalues --- 0.24818 0.25000 0.31655 0.35445 0.35730 Eigenvalues --- 0.38758 0.45375 0.46670 0.63087 1.05967 Eigenvalues --- 1.16290 RFO step: Lambda=-1.44734250D-03 EMin= 1.06518388D-02 Quartic linear search produced a step of -0.15265. Iteration 1 RMS(Cart)= 0.01191983 RMS(Int)= 0.00010420 Iteration 2 RMS(Cart)= 0.00010573 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55948 -0.01169 -0.00537 -0.00789 -0.01325 2.54623 R2 2.06323 -0.00204 -0.00278 0.00009 -0.00268 2.06055 R3 2.86749 -0.01542 -0.00750 -0.02604 -0.03354 2.83395 R4 2.06323 -0.00204 -0.00278 0.00009 -0.00268 2.06055 R5 2.86750 -0.01542 -0.00750 -0.02605 -0.03355 2.83395 R6 2.66500 -0.00709 -0.00473 -0.00393 -0.00867 2.65633 R7 2.66499 -0.00709 -0.00473 -0.00392 -0.00866 2.65633 R8 2.30353 -0.00806 -0.00613 0.00457 -0.00155 2.30198 R9 2.30354 -0.00806 -0.00613 0.00457 -0.00156 2.30198 A1 2.27673 0.00022 -0.00170 0.00599 0.00428 2.28101 A2 1.87917 0.00131 0.00124 0.00087 0.00212 1.88130 A3 2.12728 -0.00153 0.00046 -0.00686 -0.00641 2.12088 A4 2.27673 0.00022 -0.00170 0.00599 0.00428 2.28101 A5 1.87917 0.00131 0.00124 0.00087 0.00213 1.88129 A6 2.12729 -0.00153 0.00046 -0.00686 -0.00641 2.12088 A7 1.87735 -0.00155 0.00282 -0.00800 -0.00519 1.87216 A8 1.89454 -0.00054 -0.00265 0.00313 0.00047 1.89501 A9 2.31945 0.00466 -0.00840 0.03027 0.02187 2.34132 A10 2.06919 -0.00413 0.01105 -0.03340 -0.02235 2.04685 A11 1.89454 -0.00054 -0.00265 0.00312 0.00047 1.89501 A12 2.31943 0.00466 -0.00840 0.03027 0.02188 2.34131 A13 2.06921 -0.00413 0.01105 -0.03340 -0.02235 2.04686 D1 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D2 3.14158 0.00000 0.00001 0.00005 0.00006 -3.14155 D3 3.14158 0.00000 0.00001 0.00003 0.00004 -3.14157 D4 -0.00005 0.00000 0.00002 0.00012 0.00013 0.00008 D5 0.00009 0.00000 -0.00003 -0.00021 -0.00024 -0.00015 D6 3.14150 0.00000 0.00002 0.00025 0.00028 -3.14141 D7 -3.14154 0.00000 -0.00002 -0.00015 -0.00017 3.14147 D8 -0.00012 0.00000 0.00003 0.00031 0.00034 0.00022 D9 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D10 -3.14154 0.00000 -0.00001 -0.00015 -0.00016 3.14149 D11 3.14156 0.00000 0.00001 0.00009 0.00010 -3.14153 D12 0.00002 0.00000 -0.00001 -0.00007 -0.00008 -0.00006 D13 -0.00009 0.00000 0.00003 0.00022 0.00025 0.00016 D14 -3.14153 0.00000 -0.00002 -0.00017 -0.00018 3.14148 D15 0.00005 0.00000 -0.00002 -0.00015 -0.00017 -0.00011 D16 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 Item Value Threshold Converged? Maximum Force 0.015420 0.000450 NO RMS Force 0.004973 0.000300 NO Maximum Displacement 0.032259 0.001800 NO RMS Displacement 0.011964 0.001200 NO Predicted change in Energy=-8.916171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.673704 1.289809 0.000076 2 6 0 -0.673702 1.289810 -0.000010 3 8 0 0.000000 -0.971630 -0.000014 4 1 0 1.384640 2.116571 0.000181 5 1 0 -1.384638 2.116571 0.000015 6 6 0 1.131903 -0.138139 -0.000054 7 6 0 -1.131900 -0.138140 -0.000083 8 8 0 2.223419 -0.678966 0.000117 9 8 0 -2.223421 -0.678958 -0.000077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347407 0.000000 3 O 2.359658 2.359658 0.000000 4 H 1.090397 2.218177 3.384408 0.000000 5 H 2.218177 1.090396 3.384407 2.769278 0.000000 6 C 1.499661 2.302009 1.405671 2.268831 3.378860 7 C 2.302009 1.499662 1.405668 3.378860 2.268832 8 O 2.505533 3.502769 2.242598 2.918661 4.564330 9 O 3.502768 2.505529 2.242601 4.564328 2.918654 6 7 8 9 6 C 0.000000 7 C 2.263802 0.000000 8 O 1.218156 3.398626 0.000000 9 O 3.398630 1.218156 4.446841 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 -0.673701 -1.301476 0.000076 2 6 0 0.673705 -1.301473 -0.000009 3 8 0 -0.000002 0.959965 -0.000014 4 1 0 -1.384636 -2.128239 0.000181 5 1 0 1.384643 -2.128234 0.000016 6 6 0 -1.131903 0.126472 -0.000053 7 6 0 1.131900 0.126477 -0.000082 8 8 0 -2.223420 0.667297 0.000117 9 8 0 2.223420 0.667297 -0.000076 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3997070 2.4815918 1.7881912 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 177.0435542010 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000002 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) = -0.121759061893 A.U. after 12 cycles NFock= 11 Conv=0.66D-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 0.001122099 -0.001363771 -0.000017220 2 6 -0.001121454 -0.001364459 0.000001491 3 8 0.000000345 -0.001620504 -0.000014160 4 1 -0.000135510 0.000051139 0.000000388 5 1 0.000135463 0.000051215 0.000000493 6 6 0.006999116 0.001372407 0.000036693 7 6 -0.007000879 0.001373910 0.000007964 8 8 -0.002953539 0.000750359 -0.000012336 9 8 0.002954359 0.000749704 -0.000003312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007000879 RMS 0.002187983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002980079 RMS 0.001181762 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= -9.23D-04 DEPred=-8.92D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 8.4853D-01 2.0582D-01 Trust test= 1.04D+00 RLast= 6.86D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01055 0.01094 0.01381 0.01726 0.01949 Eigenvalues --- 0.02339 0.15897 0.16000 0.17664 0.22744 Eigenvalues --- 0.25000 0.25933 0.31642 0.34950 0.35730 Eigenvalues --- 0.36679 0.45357 0.47904 0.71657 1.05967 Eigenvalues --- 1.13348 RFO step: Lambda=-1.22993700D-04 EMin= 1.05467017D-02 Quartic linear search produced a step of 0.02892. Iteration 1 RMS(Cart)= 0.00299389 RMS(Int)= 0.00001009 Iteration 2 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54623 0.00214 -0.00038 0.00347 0.00309 2.54932 R2 2.06055 -0.00005 -0.00008 -0.00001 -0.00009 2.06046 R3 2.83395 -0.00090 -0.00097 -0.00378 -0.00475 2.82920 R4 2.06055 -0.00005 -0.00008 -0.00001 -0.00009 2.06046 R5 2.83395 -0.00090 -0.00097 -0.00378 -0.00475 2.82920 R6 2.65633 0.00281 -0.00025 0.00644 0.00619 2.66252 R7 2.65633 0.00281 -0.00025 0.00644 0.00619 2.66252 R8 2.30198 -0.00298 -0.00004 -0.00239 -0.00244 2.29954 R9 2.30198 -0.00298 -0.00004 -0.00239 -0.00244 2.29954 A1 2.28101 -0.00059 0.00012 -0.00221 -0.00209 2.27892 A2 1.88130 0.00091 0.00006 0.00330 0.00337 1.88466 A3 2.12088 -0.00031 -0.00019 -0.00109 -0.00128 2.11960 A4 2.28101 -0.00059 0.00012 -0.00221 -0.00209 2.27892 A5 1.88129 0.00091 0.00006 0.00330 0.00337 1.88466 A6 2.12088 -0.00031 -0.00019 -0.00109 -0.00128 2.11960 A7 1.87216 0.00125 -0.00015 0.00546 0.00530 1.87746 A8 1.89501 -0.00153 0.00001 -0.00603 -0.00602 1.88900 A9 2.34132 0.00150 0.00063 0.00799 0.00863 2.34995 A10 2.04685 0.00003 -0.00065 -0.00197 -0.00261 2.04424 A11 1.89501 -0.00153 0.00001 -0.00603 -0.00602 1.88900 A12 2.34131 0.00150 0.00063 0.00800 0.00863 2.34995 A13 2.04686 0.00003 -0.00065 -0.00197 -0.00262 2.04424 D1 -0.00001 0.00000 0.00000 0.00006 0.00005 0.00004 D2 -3.14155 0.00000 0.00000 -0.00014 -0.00014 3.14149 D3 -3.14157 0.00000 0.00000 -0.00009 -0.00009 3.14153 D4 0.00008 0.00000 0.00000 -0.00028 -0.00028 -0.00020 D5 -0.00015 0.00001 -0.00001 0.00058 0.00057 0.00041 D6 -3.14141 -0.00001 0.00001 -0.00072 -0.00071 3.14107 D7 3.14147 0.00001 -0.00001 0.00045 0.00044 -3.14127 D8 0.00022 -0.00001 0.00001 -0.00084 -0.00084 -0.00062 D9 0.00002 0.00000 0.00000 -0.00009 -0.00009 -0.00007 D10 3.14149 0.00000 0.00000 0.00043 0.00042 -3.14128 D11 -3.14153 0.00000 0.00000 -0.00027 -0.00026 3.14139 D12 -0.00006 0.00000 0.00000 0.00025 0.00025 0.00019 D13 0.00016 -0.00001 0.00001 -0.00062 -0.00061 -0.00045 D14 3.14148 0.00000 -0.00001 0.00043 0.00041 -3.14129 D15 -0.00011 0.00001 0.00000 0.00045 0.00044 0.00033 D16 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14157 Item Value Threshold Converged? Maximum Force 0.002980 0.000450 NO RMS Force 0.001182 0.000300 NO Maximum Displacement 0.009160 0.001800 NO RMS Displacement 0.002991 0.001200 NO Predicted change in Energy=-6.254361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674521 1.288325 0.000079 2 6 0 -0.674519 1.288326 0.000087 3 8 0 -0.000001 -0.968106 -0.000092 4 1 0 1.383699 2.116535 0.000020 5 1 0 -1.383696 2.116536 0.000001 6 6 0 1.136748 -0.135682 0.000315 7 6 0 -1.136747 -0.135681 0.000041 8 8 0 2.224252 -0.681665 -0.000056 9 8 0 -2.224253 -0.681660 -0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349040 0.000000 3 O 2.355093 2.355092 0.000000 4 H 1.090350 2.218601 3.380774 0.000000 5 H 2.218601 1.090350 3.380773 2.767395 0.000000 6 C 1.497148 2.304016 1.408946 2.265715 3.380107 7 C 2.304016 1.497148 1.408944 3.380108 2.265716 8 O 2.506497 3.504816 2.242620 2.921720 4.565875 9 O 3.504816 2.506496 2.242621 4.565874 2.921718 6 7 8 9 6 C 0.000000 7 C 2.273495 0.000000 8 O 1.216865 3.405056 0.000000 9 O 3.405058 1.216865 4.448504 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 -0.674520 -1.300059 0.000079 2 6 0 0.674520 -1.300058 0.000087 3 8 0 0.000000 0.956373 -0.000092 4 1 0 -1.383697 -2.128269 0.000020 5 1 0 1.383698 -2.128267 0.000001 6 6 0 -1.136748 0.123948 0.000315 7 6 0 1.136747 0.123950 0.000041 8 8 0 -2.224252 0.669930 -0.000057 9 8 0 2.224252 0.669929 -0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4078867 2.4766857 1.7862786 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 177.0168491995 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000005 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) = -0.121819163050 A.U. after 11 cycles NFock= 10 Conv=0.83D-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 -0.000422318 0.000200102 0.000046792 2 6 0.000422397 0.000199862 -0.000001559 3 8 0.000000445 -0.000919546 0.000041009 4 1 -0.000209629 0.000320878 -0.000001505 5 1 0.000209606 0.000320914 -0.000001214 6 6 0.000566475 -0.000243546 -0.000099456 7 6 -0.000567064 -0.000242459 -0.000028327 8 8 -0.000851094 0.000182070 0.000033064 9 8 0.000851182 0.000181724 0.000011197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000919546 RMS 0.000378474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000842318 RMS 0.000320023 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= -6.01D-05 DEPred=-6.25D-05 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3201D-02 Trust test= 9.61D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01052 0.01092 0.01383 0.01732 0.01948 Eigenvalues --- 0.02339 0.14527 0.16000 0.17391 0.22741 Eigenvalues --- 0.25000 0.28376 0.31655 0.35431 0.35730 Eigenvalues --- 0.39814 0.45371 0.47904 0.71823 1.05967 Eigenvalues --- 1.08025 RFO step: Lambda=-1.01600920D-05 EMin= 1.05217962D-02 Quartic linear search produced a step of -0.03369. Iteration 1 RMS(Cart)= 0.00160226 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54932 -0.00072 -0.00010 -0.00098 -0.00109 2.54823 R2 2.06046 0.00011 0.00000 0.00026 0.00027 2.06073 R3 2.82920 0.00047 0.00016 0.00057 0.00073 2.82993 R4 2.06046 0.00011 0.00000 0.00026 0.00027 2.06073 R5 2.82920 0.00047 0.00016 0.00057 0.00073 2.82993 R6 2.66252 0.00011 -0.00021 0.00093 0.00072 2.66324 R7 2.66252 0.00011 -0.00021 0.00093 0.00072 2.66324 R8 2.29954 -0.00084 0.00008 -0.00106 -0.00098 2.29857 R9 2.29954 -0.00084 0.00008 -0.00106 -0.00098 2.29857 A1 2.27892 -0.00035 0.00007 -0.00231 -0.00224 2.27668 A2 1.88466 -0.00005 -0.00011 0.00001 -0.00010 1.88456 A3 2.11960 0.00040 0.00004 0.00230 0.00234 2.12194 A4 2.27892 -0.00035 0.00007 -0.00231 -0.00224 2.27668 A5 1.88466 -0.00005 -0.00011 0.00001 -0.00010 1.88456 A6 2.11960 0.00040 0.00004 0.00230 0.00234 2.12194 A7 1.87746 -0.00056 -0.00018 -0.00131 -0.00149 1.87597 A8 1.88900 0.00033 0.00020 0.00064 0.00084 1.88984 A9 2.34995 0.00009 -0.00029 0.00143 0.00114 2.35109 A10 2.04424 -0.00042 0.00009 -0.00207 -0.00198 2.04225 A11 1.88900 0.00033 0.00020 0.00064 0.00084 1.88984 A12 2.34995 0.00009 -0.00029 0.00143 0.00114 2.35109 A13 2.04424 -0.00042 0.00009 -0.00207 -0.00198 2.04226 D1 0.00004 0.00000 0.00000 -0.00014 -0.00014 -0.00009 D2 3.14149 0.00001 0.00000 0.00033 0.00034 -3.14135 D3 3.14153 0.00000 0.00000 0.00019 0.00019 -3.14146 D4 -0.00020 0.00001 0.00001 0.00065 0.00066 0.00046 D5 0.00041 -0.00002 -0.00002 -0.00142 -0.00144 -0.00103 D6 3.14107 0.00002 0.00002 0.00186 0.00189 -3.14023 D7 -3.14127 -0.00002 -0.00001 -0.00114 -0.00115 3.14077 D8 -0.00062 0.00003 0.00003 0.00215 0.00218 0.00156 D9 -0.00007 0.00000 0.00000 0.00032 0.00032 0.00025 D10 -3.14128 -0.00001 -0.00001 -0.00118 -0.00119 3.14072 D11 3.14139 0.00001 0.00001 0.00073 0.00074 -3.14105 D12 0.00019 -0.00001 -0.00001 -0.00076 -0.00077 -0.00058 D13 -0.00045 0.00002 0.00002 0.00160 0.00161 0.00116 D14 -3.14129 -0.00001 -0.00001 -0.00103 -0.00104 3.14085 D15 0.00033 -0.00002 -0.00001 -0.00121 -0.00122 -0.00089 D16 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.003886 0.001800 NO RMS Displacement 0.001603 0.001200 NO Predicted change in Energy=-5.153666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674233 1.288547 0.000054 2 6 0 -0.674231 1.288548 -0.000158 3 8 0 0.000000 -0.969371 0.000112 4 1 0 1.381643 2.118451 0.000424 5 1 0 -1.381639 2.118453 0.000068 6 6 0 1.136437 -0.135877 -0.000639 7 6 0 -1.136436 -0.135876 -0.000336 8 8 0 2.222801 -0.682975 0.000416 9 8 0 -2.222802 -0.682971 0.000209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348464 0.000000 3 O 2.356435 2.356435 0.000000 4 H 1.090490 2.217060 3.382837 0.000000 5 H 2.217060 1.090490 3.382837 2.763282 0.000000 6 C 1.497536 2.303802 1.409327 2.267625 3.379750 7 C 2.303802 1.497537 1.409326 3.379750 2.267625 8 O 2.506982 3.504239 2.241176 2.924985 4.565083 9 O 3.504239 2.506982 2.241176 4.565083 2.924983 6 7 8 9 6 C 0.000000 7 C 2.272872 0.000000 8 O 1.216349 3.403496 0.000000 9 O 3.403498 1.216349 4.445603 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 -0.674232 -1.300819 0.000055 2 6 0 0.674232 -1.300819 -0.000156 3 8 0 0.000000 0.957100 0.000113 4 1 0 -1.381641 -2.130724 0.000425 5 1 0 1.381641 -2.130723 0.000070 6 6 0 -1.136437 0.123604 -0.000637 7 6 0 1.136436 0.123605 -0.000334 8 8 0 -2.222801 0.670701 0.000418 9 8 0 2.222802 0.670701 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3980375 2.4796528 1.7870541 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 177.0261802921 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000011 0.000000 Ang= -0.01 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) = -0.121823441941 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 0.000307277 -0.000104375 -0.000114860 2 6 -0.000307211 -0.000104608 -0.000004170 3 8 0.000000205 0.000270487 -0.000108576 4 1 -0.000069681 0.000077879 0.000003752 5 1 0.000069689 0.000077884 0.000003312 6 6 -0.000311186 -0.000014429 0.000249668 7 6 0.000310676 -0.000013958 0.000086320 8 8 0.000362328 -0.000094395 -0.000082782 9 8 -0.000362098 -0.000094484 -0.000032665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000362328 RMS 0.000180777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000365994 RMS 0.000111723 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= -4.28D-06 DEPred=-5.15D-06 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 8.4853D-01 2.3377D-02 Trust test= 8.30D-01 RLast= 7.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01083 0.01123 0.01415 0.01754 0.01947 Eigenvalues --- 0.02337 0.11991 0.16000 0.17901 0.22741 Eigenvalues --- 0.25000 0.29493 0.31654 0.35482 0.35730 Eigenvalues --- 0.39899 0.45368 0.50583 0.72258 1.05967 Eigenvalues --- 1.20639 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.91893185D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85480 0.14520 Iteration 1 RMS(Cart)= 0.00097312 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54823 0.00021 0.00016 -0.00007 0.00009 2.54832 R2 2.06073 0.00001 -0.00004 0.00010 0.00006 2.06079 R3 2.82993 -0.00003 -0.00011 0.00010 -0.00001 2.82993 R4 2.06073 0.00001 -0.00004 0.00010 0.00006 2.06079 R5 2.82993 -0.00003 -0.00011 0.00010 -0.00001 2.82992 R6 2.66324 -0.00002 -0.00010 0.00012 0.00002 2.66326 R7 2.66324 -0.00002 -0.00010 0.00012 0.00002 2.66326 R8 2.29857 0.00037 0.00014 -0.00003 0.00011 2.29867 R9 2.29857 0.00037 0.00014 -0.00003 0.00011 2.29867 A1 2.27668 -0.00011 0.00033 -0.00130 -0.00097 2.27571 A2 1.88456 0.00001 0.00001 0.00005 0.00006 1.88462 A3 2.12194 0.00010 -0.00034 0.00125 0.00091 2.12285 A4 2.27668 -0.00011 0.00033 -0.00130 -0.00097 2.27571 A5 1.88456 0.00001 0.00001 0.00005 0.00006 1.88462 A6 2.12194 0.00010 -0.00034 0.00125 0.00091 2.12285 A7 1.87597 0.00017 0.00022 0.00003 0.00025 1.87622 A8 1.88984 -0.00010 -0.00012 -0.00006 -0.00019 1.88965 A9 2.35109 -0.00004 -0.00017 0.00019 0.00002 2.35110 A10 2.04225 0.00014 0.00029 -0.00012 0.00016 2.04242 A11 1.88984 -0.00010 -0.00012 -0.00006 -0.00019 1.88966 A12 2.35109 -0.00004 -0.00017 0.00019 0.00002 2.35111 A13 2.04226 0.00014 0.00029 -0.00012 0.00016 2.04242 D1 -0.00009 0.00000 0.00002 0.00024 0.00025 0.00016 D2 -3.14135 -0.00002 -0.00005 -0.00062 -0.00067 3.14117 D3 -3.14146 -0.00001 -0.00003 -0.00031 -0.00034 3.14139 D4 0.00046 -0.00003 -0.00010 -0.00116 -0.00126 -0.00080 D5 -0.00103 0.00006 0.00021 0.00278 0.00299 0.00196 D6 -3.14023 -0.00005 -0.00027 -0.00377 -0.00404 3.13891 D7 3.14077 0.00004 0.00017 0.00229 0.00246 -3.13996 D8 0.00156 -0.00006 -0.00032 -0.00426 -0.00457 -0.00301 D9 0.00025 -0.00001 -0.00005 -0.00082 -0.00087 -0.00062 D10 3.14072 0.00004 0.00017 0.00254 0.00271 -3.13975 D11 -3.14105 -0.00002 -0.00011 -0.00158 -0.00169 3.14045 D12 -0.00058 0.00002 0.00011 0.00178 0.00189 0.00131 D13 0.00116 -0.00006 -0.00023 -0.00324 -0.00348 -0.00231 D14 3.14085 0.00003 0.00015 0.00198 0.00213 -3.14020 D15 -0.00089 0.00004 0.00018 0.00255 0.00273 0.00184 D16 -3.14159 0.00001 0.00000 -0.00013 -0.00013 3.14147 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.003787 0.001800 NO RMS Displacement 0.000973 0.001200 YES Predicted change in Energy=-1.003243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674257 1.288350 0.000143 2 6 0 -0.674255 1.288351 0.000346 3 8 0 0.000000 -0.969399 -0.000332 4 1 0 1.380880 2.118968 -0.000412 5 1 0 -1.380876 2.118970 -0.000128 6 6 0 1.136547 -0.136041 0.001366 7 6 0 -1.136546 -0.136039 0.000576 8 8 0 2.222984 -0.683118 -0.000618 9 8 0 -2.222985 -0.683114 -0.000790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348512 0.000000 3 O 2.356279 2.356280 0.000000 4 H 1.090524 2.216642 3.383022 0.000000 5 H 2.216642 1.090524 3.383022 2.761756 0.000000 6 C 1.497532 2.303887 1.409336 2.268208 3.379718 7 C 2.303886 1.497532 1.409335 3.379717 2.268207 8 O 2.507038 3.504380 2.241342 2.925888 4.565030 9 O 3.504380 2.507038 2.241343 4.565031 2.925889 6 7 8 9 6 C 0.000000 7 C 2.273093 0.000000 8 O 1.216406 3.403782 0.000000 9 O 3.403784 1.216406 4.445968 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 -0.674256 -1.300738 -0.000241 2 6 0 0.674256 -1.300738 0.000057 3 8 0 0.000000 0.957011 -0.000089 4 1 0 -1.380878 -2.131356 -0.001057 5 1 0 1.380878 -2.131357 -0.000582 6 6 0 -1.136547 0.123652 0.001316 7 6 0 1.136546 0.123652 0.000684 8 8 0 -2.222984 0.670729 -0.000603 9 8 0 2.222985 0.670728 -0.000465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3981141 2.4793053 1.7868799 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 177.0224803434 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000014 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) = -0.121823179226 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 0.000257177 -0.000069589 0.000215507 2 6 -0.000257079 -0.000069875 0.000024862 3 8 -0.000000037 0.000194035 0.000219521 4 1 -0.000019850 0.000004948 -0.000007402 5 1 0.000019867 0.000004969 -0.000006622 6 6 -0.000247919 0.000016181 -0.000480405 7 6 0.000247363 0.000016243 -0.000199088 8 8 0.000215014 -0.000048488 0.000160012 9 8 -0.000214537 -0.000048424 0.000073615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480405 RMS 0.000171849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000213587 RMS 0.000082727 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= 2.63D-07 DEPred=-1.00D-06 R=-2.62D-01 Trust test=-2.62D-01 RLast= 9.84D-03 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 1 0 Eigenvalues --- 0.01088 0.01271 0.01657 0.01940 0.02326 Eigenvalues --- 0.04479 0.07223 0.16000 0.17244 0.22741 Eigenvalues --- 0.25000 0.29446 0.31654 0.35469 0.35730 Eigenvalues --- 0.39935 0.45369 0.53294 0.72250 1.05967 Eigenvalues --- 1.25488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-5.68741037D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.42648 0.53300 0.04052 Iteration 1 RMS(Cart)= 0.00059919 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54832 0.00020 -0.00001 0.00018 0.00017 2.54849 R2 2.06079 -0.00001 -0.00005 0.00005 0.00000 2.06079 R3 2.82993 -0.00007 -0.00002 -0.00005 -0.00008 2.82985 R4 2.06079 -0.00001 -0.00005 0.00005 0.00000 2.06079 R5 2.82992 -0.00007 -0.00002 -0.00005 -0.00008 2.82985 R6 2.66326 -0.00005 -0.00004 -0.00003 -0.00007 2.66319 R7 2.66326 -0.00005 -0.00004 -0.00003 -0.00007 2.66319 R8 2.29867 0.00021 -0.00002 0.00014 0.00012 2.29879 R9 2.29867 0.00021 -0.00002 0.00014 0.00012 2.29879 A1 2.27571 -0.00001 0.00065 -0.00094 -0.00029 2.27541 A2 1.88462 -0.00001 -0.00003 0.00005 0.00002 1.88464 A3 2.12285 0.00003 -0.00062 0.00090 0.00028 2.12313 A4 2.27571 -0.00001 0.00065 -0.00094 -0.00029 2.27541 A5 1.88462 -0.00001 -0.00003 0.00005 0.00002 1.88464 A6 2.12285 0.00003 -0.00062 0.00090 0.00028 2.12313 A7 1.87622 0.00010 -0.00008 0.00028 0.00020 1.87642 A8 1.88965 -0.00004 0.00007 -0.00019 -0.00011 1.88954 A9 2.35110 -0.00004 -0.00006 -0.00005 -0.00010 2.35100 A10 2.04242 0.00008 -0.00001 0.00024 0.00022 2.04264 A11 1.88966 -0.00004 0.00007 -0.00019 -0.00012 1.88954 A12 2.35111 -0.00004 -0.00006 -0.00005 -0.00010 2.35100 A13 2.04242 0.00008 -0.00001 0.00024 0.00022 2.04264 D1 0.00016 -0.00001 -0.00014 0.00000 -0.00014 0.00002 D2 3.14117 0.00003 0.00037 0.00002 0.00039 3.14155 D3 3.14139 0.00002 0.00019 -0.00003 0.00016 3.14155 D4 -0.00080 0.00005 0.00069 -0.00001 0.00068 -0.00011 D5 0.00196 -0.00010 -0.00166 -0.00023 -0.00189 0.00007 D6 3.13891 0.00010 0.00224 0.00042 0.00266 3.14157 D7 -3.13996 -0.00008 -0.00136 -0.00026 -0.00162 -3.14158 D8 -0.00301 0.00012 0.00253 0.00039 0.00293 -0.00008 D9 -0.00062 0.00002 0.00048 0.00025 0.00074 0.00012 D10 -3.13975 -0.00008 -0.00151 -0.00043 -0.00194 3.14149 D11 3.14045 0.00005 0.00094 0.00026 0.00120 -3.14153 D12 0.00131 -0.00005 -0.00105 -0.00042 -0.00147 -0.00016 D13 -0.00231 0.00012 0.00193 0.00039 0.00232 0.00000 D14 -3.14020 -0.00005 -0.00118 -0.00013 -0.00132 -3.14152 D15 0.00184 -0.00009 -0.00152 -0.00039 -0.00191 -0.00007 D16 3.14147 -0.00001 0.00007 0.00015 0.00022 -3.14149 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.002437 0.001800 NO RMS Displacement 0.000599 0.001200 YES Predicted change in Energy=-9.913358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674302 1.288240 0.000054 2 6 0 -0.674299 1.288241 0.000031 3 8 0 -0.000001 -0.969327 -0.000029 4 1 0 1.380682 2.119067 0.000114 5 1 0 -1.380678 2.119069 0.000049 6 6 0 1.136602 -0.136104 0.000076 7 6 0 -1.136601 -0.136103 -0.000119 8 8 0 2.223161 -0.683080 0.000083 9 8 0 -2.223162 -0.683076 -0.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 O 2.356119 2.356119 0.000000 4 H 1.090525 2.216579 3.382967 0.000000 5 H 2.216579 1.090525 3.382967 2.761360 0.000000 6 C 1.497491 2.303937 1.409300 2.268342 3.379720 7 C 2.303937 1.497491 1.409299 3.379720 2.268342 8 O 2.507004 3.504481 2.241514 2.926056 4.565052 9 O 3.504481 2.507004 2.241514 4.565052 2.926055 6 7 8 9 6 C 0.000000 7 C 2.273203 0.000000 8 O 1.216468 3.403996 0.000000 9 O 3.403996 1.216468 4.446323 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 -0.674301 -1.300643 0.000054 2 6 0 0.674301 -1.300642 0.000032 3 8 0 0.000000 0.956926 -0.000029 4 1 0 -1.380680 -2.131470 0.000114 5 1 0 1.380680 -2.131470 0.000050 6 6 0 -1.136602 0.123702 0.000076 7 6 0 1.136601 0.123702 -0.000119 8 8 0 -2.223161 0.670677 0.000083 9 8 0 2.223161 0.670676 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988916 2.4789584 1.7867599 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 177.0204513464 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000024 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) = -0.121824207383 A.U. after 11 cycles NFock= 10 Conv=0.22D-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 0.000141603 -0.000027740 0.000011218 2 6 -0.000141599 -0.000027651 -0.000015331 3 8 0.000000153 0.000068753 -0.000003778 4 1 -0.000005847 -0.000010610 0.000000050 5 1 0.000005838 -0.000010603 0.000000166 6 6 -0.000138084 0.000015551 -0.000013718 7 6 0.000138016 0.000015830 0.000025441 8 8 0.000065380 -0.000011700 0.000003993 9 8 -0.000065461 -0.000011830 -0.000008041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141603 RMS 0.000059439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097065 RMS 0.000028758 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= -1.03D-06 DEPred=-9.91D-07 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-03 DXNew= 4.2426D-01 1.9396D-02 Trust test= 1.04D+00 RLast= 6.47D-03 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 1 0 Eigenvalues --- 0.01094 0.01271 0.01689 0.01939 0.02328 Eigenvalues --- 0.04541 0.09258 0.16000 0.16664 0.22741 Eigenvalues --- 0.25000 0.30540 0.31655 0.35548 0.35730 Eigenvalues --- 0.40063 0.45369 0.50373 0.71438 1.05967 Eigenvalues --- 1.19282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.53091125D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04692 -0.04103 -0.04783 0.04194 Iteration 1 RMS(Cart)= 0.00011581 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54849 0.00010 0.00005 0.00014 0.00019 2.54868 R2 2.06079 -0.00001 -0.00001 -0.00002 -0.00003 2.06077 R3 2.82985 -0.00005 -0.00003 -0.00006 -0.00009 2.82976 R4 2.06079 -0.00001 -0.00001 -0.00002 -0.00003 2.06077 R5 2.82985 -0.00005 -0.00003 -0.00006 -0.00009 2.82976 R6 2.66319 -0.00005 -0.00003 -0.00009 -0.00012 2.66307 R7 2.66319 -0.00005 -0.00003 -0.00009 -0.00012 2.66307 R8 2.29879 0.00006 0.00005 0.00002 0.00006 2.29886 R9 2.29879 0.00006 0.00005 0.00002 0.00006 2.29886 A1 2.27541 0.00001 0.00007 -0.00007 0.00000 2.27541 A2 1.88464 -0.00002 0.00001 -0.00007 -0.00006 1.88458 A3 2.12313 0.00001 -0.00008 0.00014 0.00006 2.12319 A4 2.27541 0.00001 0.00007 -0.00007 0.00000 2.27541 A5 1.88464 -0.00002 0.00001 -0.00007 -0.00006 1.88458 A6 2.12313 0.00001 -0.00008 0.00014 0.00006 2.12319 A7 1.87642 0.00002 0.00007 -0.00007 0.00000 1.87642 A8 1.88954 0.00001 -0.00004 0.00010 0.00006 1.88960 A9 2.35100 -0.00003 -0.00005 -0.00011 -0.00016 2.35084 A10 2.04264 0.00002 0.00009 0.00000 0.00010 2.04274 A11 1.88954 0.00001 -0.00004 0.00010 0.00006 1.88960 A12 2.35100 -0.00003 -0.00005 -0.00011 -0.00016 2.35084 A13 2.04264 0.00002 0.00009 0.00000 0.00010 2.04274 D1 0.00002 0.00000 0.00000 -0.00008 -0.00008 -0.00006 D2 3.14155 0.00000 0.00000 0.00016 0.00016 -3.14148 D3 3.14155 0.00000 0.00000 0.00017 0.00017 -3.14147 D4 -0.00011 0.00001 0.00000 0.00041 0.00041 0.00030 D5 0.00007 0.00000 -0.00001 -0.00025 -0.00026 -0.00019 D6 3.14157 0.00000 0.00002 0.00005 0.00007 -3.14154 D7 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14157 D8 -0.00008 0.00000 0.00002 0.00028 0.00030 0.00021 D9 0.00012 -0.00001 0.00002 -0.00045 -0.00043 -0.00031 D10 3.14149 0.00000 -0.00002 0.00039 0.00036 -3.14133 D11 -3.14153 0.00000 0.00002 -0.00023 -0.00022 3.14143 D12 -0.00016 0.00001 -0.00003 0.00060 0.00058 0.00042 D13 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D14 -3.14152 0.00000 -0.00001 -0.00027 -0.00028 3.14139 D15 -0.00007 0.00000 -0.00002 0.00028 0.00026 0.00019 D16 -3.14149 0.00000 0.00001 -0.00039 -0.00038 3.14132 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-4.130682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4093 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.2165 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 130.3716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9819 -DE/DX = 0.0 ! ! A3 A(4,1,6) 121.6465 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3716 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.9819 -DE/DX = 0.0 ! ! A6 A(5,2,7) 121.6465 -DE/DX = 0.0 ! ! A7 A(6,3,7) 107.5109 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2626 -DE/DX = 0.0 ! ! A9 A(1,6,8) 134.7026 -DE/DX = 0.0 ! ! A10 A(3,6,8) 117.0347 -DE/DX = 0.0 ! ! A11 A(2,7,3) 108.2626 -DE/DX = 0.0 ! ! A12 A(2,7,9) 134.7026 -DE/DX = 0.0 ! ! A13 A(3,7,9) 117.0348 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0013 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) -180.0024 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) -180.0027 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0063 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0041 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0011 -DE/DX = 0.0 ! ! D7 D(4,1,6,3) 180.0005 -DE/DX = 0.0 ! ! D8 D(4,1,6,8) -0.0046 -DE/DX = 0.0 ! ! D9 D(1,2,7,3) 0.0066 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) -180.0056 -DE/DX = 0.0 ! ! D11 D(5,2,7,3) 180.0033 -DE/DX = 0.0 ! ! D12 D(5,2,7,9) -0.0089 -DE/DX = 0.0 ! ! D13 D(7,3,6,1) 0.0002 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) 180.0043 -DE/DX = 0.0 ! ! D15 D(6,3,7,2) -0.0039 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 180.0058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.674302 1.288240 0.000054 2 6 0 -0.674299 1.288241 0.000031 3 8 0 -0.000001 -0.969327 -0.000029 4 1 0 1.380682 2.119067 0.000114 5 1 0 -1.380678 2.119069 0.000049 6 6 0 1.136602 -0.136104 0.000076 7 6 0 -1.136601 -0.136103 -0.000119 8 8 0 2.223161 -0.683080 0.000083 9 8 0 -2.223162 -0.683076 -0.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 O 2.356119 2.356119 0.000000 4 H 1.090525 2.216579 3.382967 0.000000 5 H 2.216579 1.090525 3.382967 2.761360 0.000000 6 C 1.497491 2.303937 1.409300 2.268342 3.379720 7 C 2.303937 1.497491 1.409299 3.379720 2.268342 8 O 2.507004 3.504481 2.241514 2.926056 4.565052 9 O 3.504481 2.507004 2.241514 4.565052 2.926055 6 7 8 9 6 C 0.000000 7 C 2.273203 0.000000 8 O 1.216468 3.403996 0.000000 9 O 3.403996 1.216468 4.446323 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 -0.674301 -1.300643 0.000054 2 6 0 0.674301 -1.300642 0.000032 3 8 0 0.000000 0.956926 -0.000029 4 1 0 -1.380680 -2.131470 0.000114 5 1 0 1.380680 -2.131470 0.000050 6 6 0 -1.136602 0.123702 0.000076 7 6 0 1.136601 0.123702 -0.000119 8 8 0 -2.223161 0.670677 0.000083 9 8 0 2.223161 0.670676 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988916 2.4789584 1.7867599 ********************************************************************** 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 -- -1.56141 -1.46446 -1.39467 -1.28148 -0.99103 Alpha occ. eigenvalues -- -0.85095 -0.84155 -0.69441 -0.65603 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56928 -0.56434 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05947 0.03457 0.03505 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11911 0.12556 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20776 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153101 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252318 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809187 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687662 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687662 0.000000 0.000000 8 O 0.000000 6.223891 0.000000 9 O 0.000000 0.000000 6.223891 Mulliken charges: 1 1 C -0.153101 2 C -0.153101 3 O -0.252318 4 H 0.190813 5 H 0.190813 6 C 0.312338 7 C 0.312338 8 O -0.223891 9 O -0.223891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037713 2 C 0.037713 3 O -0.252318 6 C 0.312338 7 C 0.312338 8 O -0.223891 9 O -0.223891 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5779 Z= 0.0001 Tot= 4.5779 N-N= 1.770204513464D+02 E-N=-3.014752677182D+02 KE=-2.375813308466D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C4H2O3|SA4213|10-Dec-2015 |0||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine|| OptFreq_MaleicAnhydride_SemiAM1 SA4213TS||0,1|C,0.6743022724,1.2882404 975,0.000053502|C,-0.6742994771,1.288241415,0.000031174|O,-0.000000597 2,-0.9693271887,-0.0000294024|H,1.3806822514,2.1190673036,0.0001137512 |H,-1.3806781987,2.1190692825,0.0000492985|C,1.1366016798,-0.136104203 1,0.0000760054|C,-1.1366011325,-0.1361026252,-0.000119268|O,2.22316102 73,-0.6830802917,0.0000830849|O,-2.2231618355,-0.6830759699,-0.0001075 955||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218242|RMSD=2.236e-009| RMSF=5.944e-005|Dipole=0.0000026,1.8010942,0.0000251|PG=C01 [X(C4H2O3) ]||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:46:32 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=2,75=-5,116=1,135=40,140=1/1,2,3; 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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.chk" ---------------------------------------- OptFreq_MaleicAnhydride_SemiAM1 SA4213TS ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6743022724,1.2882404975,0.000053502 C,0,-0.6742994771,1.288241415,0.000031174 O,0,-0.0000005972,-0.9693271887,-0.0000294024 H,0,1.3806822514,2.1190673036,0.0001137512 H,0,-1.3806781987,2.1190692825,0.0000492985 C,0,1.1366016798,-0.1361042031,0.0000760054 C,0,-1.1366011325,-0.1361026252,-0.000119268 O,0,2.2231610273,-0.6830802917,0.0000830849 O,0,-2.2231618355,-0.6830759699,-0.0001075955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4975 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0905 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4975 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.4093 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.4093 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.2165 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.2165 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 130.3716 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 107.9819 calculate D2E/DX2 analytically ! ! A3 A(4,1,6) 121.6465 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 130.3716 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 107.9819 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 121.6465 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 107.5109 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 108.2626 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 134.7026 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 117.0347 calculate D2E/DX2 analytically ! ! A11 A(2,7,3) 108.2626 calculate D2E/DX2 analytically ! ! A12 A(2,7,9) 134.7026 calculate D2E/DX2 analytically ! ! A13 A(3,7,9) 117.0348 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 0.0013 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,7) 179.9976 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 179.9973 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) -0.0063 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,3) 0.0041 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9989 calculate D2E/DX2 analytically ! ! D7 D(4,1,6,3) -179.9995 calculate D2E/DX2 analytically ! ! D8 D(4,1,6,8) -0.0046 calculate D2E/DX2 analytically ! ! D9 D(1,2,7,3) 0.0066 calculate D2E/DX2 analytically ! ! D10 D(1,2,7,9) 179.9944 calculate D2E/DX2 analytically ! ! D11 D(5,2,7,3) -179.9967 calculate D2E/DX2 analytically ! ! D12 D(5,2,7,9) -0.0089 calculate D2E/DX2 analytically ! ! D13 D(7,3,6,1) 0.0002 calculate D2E/DX2 analytically ! ! D14 D(7,3,6,8) -179.9957 calculate D2E/DX2 analytically ! ! D15 D(6,3,7,2) -0.0039 calculate D2E/DX2 analytically ! ! D16 D(6,3,7,9) -179.9942 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 0.674302 1.288240 0.000054 2 6 0 -0.674299 1.288241 0.000031 3 8 0 -0.000001 -0.969327 -0.000029 4 1 0 1.380682 2.119067 0.000114 5 1 0 -1.380678 2.119069 0.000049 6 6 0 1.136602 -0.136104 0.000076 7 6 0 -1.136601 -0.136103 -0.000119 8 8 0 2.223161 -0.683080 0.000083 9 8 0 -2.223162 -0.683076 -0.000108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348602 0.000000 3 O 2.356119 2.356119 0.000000 4 H 1.090525 2.216579 3.382967 0.000000 5 H 2.216579 1.090525 3.382967 2.761360 0.000000 6 C 1.497491 2.303937 1.409300 2.268342 3.379720 7 C 2.303937 1.497491 1.409299 3.379720 2.268342 8 O 2.507004 3.504481 2.241514 2.926056 4.565052 9 O 3.504481 2.507004 2.241514 4.565052 2.926055 6 7 8 9 6 C 0.000000 7 C 2.273203 0.000000 8 O 1.216468 3.403996 0.000000 9 O 3.403996 1.216468 4.446323 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 -0.674301 -1.300643 0.000054 2 6 0 0.674301 -1.300642 0.000032 3 8 0 0.000000 0.956926 -0.000029 4 1 0 -1.380680 -2.131470 0.000114 5 1 0 1.380680 -2.131470 0.000050 6 6 0 -1.136602 0.123702 0.000076 7 6 0 1.136601 0.123702 -0.000119 8 8 0 -2.223161 0.670677 0.000083 9 8 0 2.223161 0.670676 -0.000107 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3988916 2.4789584 1.7867599 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 177.0204513463 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Maleic Anhydride\SemiAM1\OptFreq_MaleicAnhydride_SemiAM1 SA4213TS.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) = -0.121824207383 A.U. after 2 cycles NFock= 1 Conv=0.20D-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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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=873303. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=4.16D-01 Max=4.35D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.00D-02 Max=2.25D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=6.66D-03 Max=6.14D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.38D-03 Max=9.65D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.83D-04 Max=8.33D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.85D-05 Max=9.00D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=2.01D-06 Max=1.04D-05 NDo= 30 LinEq1: Iter= 7 NonCon= 26 RMS=2.66D-07 Max=1.21D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 9 RMS=3.13D-08 Max=1.95D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=4.34D-09 Max=2.40D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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 -- -1.56141 -1.46446 -1.39467 -1.28148 -0.99103 Alpha occ. eigenvalues -- -0.85095 -0.84155 -0.69441 -0.65603 -0.65401 Alpha occ. eigenvalues -- -0.61331 -0.57422 -0.56928 -0.56434 -0.47706 Alpha occ. eigenvalues -- -0.45212 -0.44338 -0.44188 Alpha virt. eigenvalues -- -0.05947 0.03457 0.03505 0.04416 0.06284 Alpha virt. eigenvalues -- 0.08131 0.11911 0.12556 0.13332 0.17667 Alpha virt. eigenvalues -- 0.20776 0.21026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153101 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153101 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.252318 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.809187 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809187 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.687662 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 O 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 C 3.687662 0.000000 0.000000 8 O 0.000000 6.223891 0.000000 9 O 0.000000 0.000000 6.223891 Mulliken charges: 1 1 C -0.153101 2 C -0.153101 3 O -0.252318 4 H 0.190813 5 H 0.190813 6 C 0.312338 7 C 0.312338 8 O -0.223891 9 O -0.223891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.037713 2 C 0.037713 3 O -0.252318 6 C 0.312338 7 C 0.312338 8 O -0.223891 9 O -0.223891 APT charges: 1 1 C -0.227419 2 C -0.227419 3 O -0.869164 4 H 0.204147 5 H 0.204147 6 C 1.147020 7 C 1.147020 8 O -0.689162 9 O -0.689162 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.023273 2 C -0.023272 3 O -0.869164 6 C 1.147020 7 C 1.147020 8 O -0.689162 9 O -0.689162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.5779 Z= 0.0001 Tot= 4.5779 N-N= 1.770204513463D+02 E-N=-3.014752677187D+02 KE=-2.375813308461D+01 Exact polarizability: 78.549 0.000 37.655 -0.001 -0.001 8.027 Approx polarizability: 71.434 0.000 28.183 -0.001 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 --- -3.4242 -0.0733 -0.0171 -0.0008 0.9165 5.6363 Low frequencies --- 155.5490 265.6145 382.6102 Diagonal vibrational polarizability: 11.9129654 7.3235146 5.1707097 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 -- 155.5489 265.6145 382.6102 Red. masses -- 15.8564 3.6777 13.5040 Frc consts -- 0.2260 0.1529 1.1647 IR Inten -- 1.0502 0.0000 23.8354 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.27 0.02 0.21 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.27 -0.02 0.21 0.00 3 8 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.30 0.00 4 1 0.00 0.00 -0.03 0.00 0.00 0.62 -0.03 0.25 0.00 5 1 0.00 0.00 -0.03 0.00 0.00 -0.62 0.03 0.25 0.00 6 6 0.00 0.00 0.11 0.00 0.00 0.14 0.01 0.19 0.00 7 6 0.00 0.00 0.11 0.00 0.00 -0.14 -0.01 0.19 0.00 8 8 0.00 0.00 -0.47 0.00 0.00 -0.14 -0.31 -0.47 0.00 9 8 0.00 0.00 -0.47 0.00 0.00 0.14 0.31 -0.47 0.00 4 5 6 A A A Frequencies -- 522.0654 597.9078 696.9477 Red. masses -- 6.3641 3.2337 11.6605 Frc consts -- 1.0220 0.6811 3.3371 IR Inten -- 12.1483 3.3088 0.0836 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.16 0.00 0.00 0.00 0.02 0.03 -0.12 0.00 2 6 -0.14 -0.16 0.00 0.00 0.00 0.02 -0.03 -0.12 0.00 3 8 0.21 0.00 0.00 0.00 0.00 0.16 0.00 0.40 0.00 4 1 -0.39 0.37 0.00 0.00 0.00 0.64 -0.28 0.15 0.00 5 1 -0.39 -0.37 0.00 0.00 0.00 0.64 0.28 0.15 0.00 6 6 0.15 0.23 0.00 0.00 0.00 -0.28 0.38 0.02 0.00 7 6 0.15 -0.23 0.00 0.00 0.00 -0.28 -0.38 0.02 0.00 8 8 -0.09 -0.25 0.00 0.00 0.00 0.07 0.37 -0.14 0.00 9 8 -0.09 0.25 0.00 0.00 0.00 0.07 -0.37 -0.14 0.00 7 8 9 A A A Frequencies -- 703.8357 761.2913 912.9613 Red. masses -- 3.6163 8.2798 1.5782 Frc consts -- 1.0555 2.8273 0.7750 IR Inten -- 0.0000 9.4952 116.2549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.37 0.21 0.00 0.00 0.00 0.12 2 6 0.00 0.00 0.10 0.37 -0.21 0.00 0.00 0.00 0.12 3 8 0.00 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.04 4 1 0.00 0.00 -0.62 0.39 0.20 0.00 0.00 0.00 -0.69 5 1 0.00 0.00 0.62 0.39 -0.20 0.00 0.00 0.00 -0.69 6 6 0.00 0.00 0.32 -0.09 0.24 0.00 0.00 0.00 -0.11 7 6 0.00 0.00 -0.32 -0.09 -0.24 0.00 0.00 0.00 -0.11 8 8 0.00 0.00 -0.08 -0.21 0.12 0.00 0.00 0.00 0.02 9 8 0.00 0.00 0.08 -0.21 -0.12 0.00 0.00 0.00 0.02 10 11 12 A A A Frequencies -- 977.0068 1051.6207 1086.0866 Red. masses -- 1.6988 2.3629 4.7544 Frc consts -- 0.9554 1.5396 3.3043 IR Inten -- 0.0000 22.5601 0.8332 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 -0.04 -0.13 0.00 0.01 0.32 0.00 2 6 0.00 0.00 0.17 -0.04 0.13 0.00 -0.01 0.32 0.00 3 8 0.00 0.00 0.00 0.20 0.00 0.00 0.00 -0.19 0.00 4 1 0.00 0.00 0.68 0.42 -0.52 0.00 0.57 -0.15 0.00 5 1 0.00 0.00 -0.68 0.42 0.52 0.00 -0.57 -0.15 0.00 6 6 0.00 0.00 0.06 -0.03 0.07 0.00 0.06 -0.08 0.00 7 6 0.00 0.00 -0.06 -0.03 -0.07 0.00 -0.06 -0.08 0.00 8 8 0.00 0.00 -0.01 -0.08 0.01 0.00 0.14 -0.08 0.00 9 8 0.00 0.00 0.01 -0.08 -0.01 0.00 -0.14 -0.08 0.00 13 14 15 A A A Frequencies -- 1098.1186 1198.7332 1300.7183 Red. masses -- 1.2342 5.0941 2.4813 Frc consts -- 0.8769 4.3129 2.4734 IR Inten -- 19.0969 274.5304 0.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.00 0.06 0.06 0.00 -0.08 0.23 0.00 2 6 -0.01 -0.04 0.00 0.06 -0.06 0.00 -0.08 -0.23 0.00 3 8 0.00 0.11 0.00 0.36 0.00 0.00 0.01 0.00 0.00 4 1 0.52 -0.48 0.00 -0.39 0.43 0.00 0.57 -0.34 0.00 5 1 -0.52 -0.48 0.00 -0.39 -0.43 0.00 0.57 0.34 0.00 6 6 -0.02 -0.01 0.00 -0.19 -0.22 0.00 -0.03 -0.08 0.00 7 6 0.02 -0.01 0.00 -0.19 0.22 0.00 -0.03 0.08 0.00 8 8 -0.01 0.01 0.00 -0.06 0.01 0.00 0.04 -0.02 0.00 9 8 0.01 0.01 0.00 -0.06 -0.01 0.00 0.04 0.02 0.00 16 17 18 A A A Frequencies -- 1383.5341 1772.1018 2113.3828 Red. masses -- 8.1987 8.1950 13.1812 Frc consts -- 9.2464 15.1627 34.6866 IR Inten -- 135.4867 3.7321 711.5978 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 0.00 0.57 -0.03 0.00 -0.04 0.04 0.00 2 6 0.02 0.13 0.00 -0.57 -0.03 0.00 -0.04 -0.04 0.00 3 8 0.00 0.35 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 4 1 -0.29 0.33 0.00 0.20 0.36 0.00 0.01 -0.03 0.00 5 1 0.29 0.33 0.00 -0.20 0.36 0.00 0.01 0.03 0.00 6 6 -0.22 -0.42 0.00 -0.03 -0.01 0.00 0.50 -0.31 0.00 7 6 0.22 -0.42 0.00 0.03 -0.01 0.00 0.50 0.31 0.00 8 8 0.02 0.03 0.00 0.00 0.01 0.00 -0.35 0.18 0.00 9 8 -0.02 0.03 0.00 0.00 0.01 0.00 -0.35 -0.18 0.00 19 20 21 A A A Frequencies -- 2195.5978 3240.2471 3252.5364 Red. masses -- 12.8637 1.0817 1.0972 Frc consts -- 36.5360 6.6914 6.8386 IR Inten -- 50.3603 112.7692 107.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.00 -0.04 -0.04 0.00 -0.04 -0.05 0.00 2 6 -0.02 0.06 0.00 -0.04 0.04 0.00 0.04 -0.05 0.00 3 8 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 0.04 0.00 0.46 0.54 0.00 0.46 0.54 0.00 5 1 -0.07 0.04 0.00 0.46 -0.54 0.00 -0.46 0.54 0.00 6 6 0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.54 -0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.32 0.16 0.00 0.00 0.00 0.00 0.00 0.00 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 282.03966 728.024011010.06366 X 1.00000 0.00000 0.00005 Y 0.00000 1.00000 0.00003 Z -0.00005 -0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.30710 0.11897 0.08575 Rotational constants (GHZ): 6.39889 2.47896 1.78676 Zero-point vibrational energy 153531.5 (Joules/Mol) 36.69492 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.80 382.16 550.49 751.13 860.25 (Kelvin) 1002.75 1012.66 1095.33 1313.55 1405.69 1513.05 1562.63 1579.95 1724.71 1871.44 1990.59 2549.66 3040.68 3158.97 4661.99 4679.67 Zero-point correction= 0.058477 (Hartree/Particle) Thermal correction to Energy= 0.063631 Thermal correction to Enthalpy= 0.064575 Thermal correction to Gibbs Free Energy= 0.029326 Sum of electronic and zero-point Energies= -0.063347 Sum of electronic and thermal Energies= -0.058193 Sum of electronic and thermal Enthalpies= -0.057249 Sum of electronic and thermal Free Energies= -0.092499 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.929 18.003 74.189 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.831 Vibrational 38.152 12.041 7.701 Vibration 1 0.620 1.896 2.603 Vibration 2 0.671 1.736 1.625 Vibration 3 0.752 1.507 1.029 Vibration 4 0.877 1.201 0.605 Vibration 5 0.956 1.036 0.453 Q Log10(Q) Ln(Q) Total Bot 0.324455D-13 -13.488846 -31.059215 Total V=0 0.256261D+14 13.408682 30.874631 Vib (Bot) 0.521926D-26 -26.282391 -60.517442 Vib (Bot) 1 0.130145D+01 0.114427 0.263477 Vib (Bot) 2 0.729217D+00 -0.137143 -0.315784 Vib (Bot) 3 0.471694D+00 -0.326340 -0.751425 Vib (Bot) 4 0.308597D+00 -0.510608 -1.175718 Vib (Bot) 5 0.250274D+00 -0.601584 -1.385197 Vib (V=0) 0.412227D+01 0.615136 1.416404 Vib (V=0) 1 0.189419D+01 0.277424 0.638791 Vib (V=0) 2 0.138417D+01 0.141190 0.325101 Vib (V=0) 3 0.118738D+01 0.074591 0.171752 Vib (V=0) 4 0.108756D+01 0.036455 0.083941 Vib (V=0) 5 0.105914D+01 0.024953 0.057457 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163023D+06 5.212249 12.001646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000141603 -0.000027740 0.000011218 2 6 -0.000141599 -0.000027651 -0.000015331 3 8 0.000000153 0.000068753 -0.000003779 4 1 -0.000005847 -0.000010610 0.000000050 5 1 0.000005838 -0.000010603 0.000000166 6 6 -0.000138084 0.000015551 -0.000013718 7 6 0.000138016 0.000015830 0.000025441 8 8 0.000065380 -0.000011700 0.000003993 9 8 -0.000065461 -0.000011830 -0.000008041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141603 RMS 0.000059439 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097065 RMS 0.000028758 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 0.02073 0.02678 0.04406 Eigenvalues --- 0.05435 0.09036 0.09530 0.12225 0.16714 Eigenvalues --- 0.23833 0.29596 0.32985 0.36217 0.38107 Eigenvalues --- 0.39417 0.42052 0.51529 0.77596 1.19088 Eigenvalues --- 1.20378 Angle between quadratic step and forces= 42.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006745 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54849 0.00010 0.00000 0.00018 0.00018 2.54867 R2 2.06079 -0.00001 0.00000 -0.00004 -0.00004 2.06075 R3 2.82985 -0.00005 0.00000 -0.00010 -0.00010 2.82975 R4 2.06079 -0.00001 0.00000 -0.00004 -0.00004 2.06075 R5 2.82985 -0.00005 0.00000 -0.00010 -0.00010 2.82975 R6 2.66319 -0.00005 0.00000 -0.00012 -0.00012 2.66307 R7 2.66319 -0.00005 0.00000 -0.00012 -0.00012 2.66307 R8 2.29879 0.00006 0.00000 0.00007 0.00007 2.29886 R9 2.29879 0.00006 0.00000 0.00007 0.00007 2.29886 A1 2.27541 0.00001 0.00000 0.00001 0.00001 2.27542 A2 1.88464 -0.00002 0.00000 -0.00006 -0.00006 1.88458 A3 2.12313 0.00001 0.00000 0.00005 0.00005 2.12318 A4 2.27541 0.00001 0.00000 0.00001 0.00001 2.27542 A5 1.88464 -0.00002 0.00000 -0.00006 -0.00006 1.88458 A6 2.12313 0.00001 0.00000 0.00005 0.00005 2.12318 A7 1.87642 0.00002 0.00000 -0.00002 -0.00002 1.87640 A8 1.88954 0.00001 0.00000 0.00007 0.00007 1.88961 A9 2.35100 -0.00003 0.00000 -0.00017 -0.00017 2.35084 A10 2.04264 0.00002 0.00000 0.00010 0.00010 2.04274 A11 1.88954 0.00001 0.00000 0.00007 0.00007 1.88961 A12 2.35100 -0.00003 0.00000 -0.00017 -0.00017 2.35084 A13 2.04264 0.00002 0.00000 0.00010 0.00010 2.04274 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D3 3.14155 0.00000 0.00000 0.00005 0.00005 3.14159 D4 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D5 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D6 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D7 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D10 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D11 -3.14153 0.00000 0.00000 -0.00006 -0.00006 -3.14159 D12 -0.00016 0.00001 0.00000 0.00016 0.00016 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D15 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D16 -3.14149 0.00000 0.00000 -0.00010 -0.00010 3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-3.539194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3486 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4975 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4975 -DE/DX = 0.0 ! ! R6 R(3,6) 1.4093 -DE/DX = 0.0 ! ! R7 R(3,7) 1.4093 -DE/DX = 0.0 ! ! R8 R(6,8) 1.2165 -DE/DX = 0.0001 ! ! R9 R(7,9) 1.2165 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 130.3716 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9819 -DE/DX = 0.0 ! ! A3 A(4,1,6) 121.6465 -DE/DX = 0.0 ! ! A4 A(1,2,5) 130.3716 -DE/DX = 0.0 ! ! A5 A(1,2,7) 107.9819 -DE/DX = 0.0 ! ! A6 A(5,2,7) 121.6465 -DE/DX = 0.0 ! ! A7 A(6,3,7) 107.5109 -DE/DX = 0.0 ! ! A8 A(1,6,3) 108.2626 -DE/DX = 0.0 ! ! A9 A(1,6,8) 134.7026 -DE/DX = 0.0 ! ! A10 A(3,6,8) 117.0347 -DE/DX = 0.0 ! ! A11 A(2,7,3) 108.2626 -DE/DX = 0.0 ! ! A12 A(2,7,9) 134.7026 -DE/DX = 0.0 ! ! A13 A(3,7,9) 117.0348 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) 0.0013 -DE/DX = 0.0 ! ! D2 D(4,1,2,7) 179.9976 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 179.9973 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) -0.0063 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0041 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 179.9989 -DE/DX = 0.0 ! ! D7 D(4,1,6,3) 180.0005 -DE/DX = 0.0 ! ! D8 D(4,1,6,8) -0.0046 -DE/DX = 0.0 ! ! D9 D(1,2,7,3) 0.0066 -DE/DX = 0.0 ! ! D10 D(1,2,7,9) 179.9944 -DE/DX = 0.0 ! ! D11 D(5,2,7,3) -179.9967 -DE/DX = 0.0 ! ! D12 D(5,2,7,9) -0.0089 -DE/DX = 0.0 ! ! D13 D(7,3,6,1) 0.0002 -DE/DX = 0.0 ! ! D14 D(7,3,6,8) -179.9957 -DE/DX = 0.0 ! ! D15 D(6,3,7,2) -0.0039 -DE/DX = 0.0 ! ! D16 D(6,3,7,9) 180.0058 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C4H2O3|SA4213|10-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Opt Freq_MaleicAnhydride_SemiAM1 SA4213TS||0,1|C,0.6743022724,1.2882404975 ,0.000053502|C,-0.6742994771,1.288241415,0.000031174|O,-0.0000005972,- 0.9693271887,-0.0000294024|H,1.3806822514,2.1190673036,0.0001137512|H, -1.3806781987,2.1190692825,0.0000492985|C,1.1366016798,-0.1361042031,0 .0000760054|C,-1.1366011325,-0.1361026252,-0.000119268|O,2.2231610273, -0.6830802917,0.0000830849|O,-2.2231618355,-0.6830759699,-0.0001075955 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.1218242|RMSD=1.997e-010|RMS F=5.944e-005|ZeroPoint=0.0584771|Thermal=0.0636311|Dipole=0.0000026,1. 8010942,0.0000251|DipoleDeriv=-0.2786009,-0.009661,-0.000003,0.1261335 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00000001,-0.00070670,0.00040989,-0.00000006,0.00186748,-0.00538869,0.0 0000002,-0.39630684,-0.26446320,0.00000234,0.00114271,0.00167295,0.000 00006,0.43608178,0.28059534,-0.00000055,0.00000011,0.00000663,-0.00000 231,-0.00000362,0.01826883,-0.00000301,0.00000040,0.01114072,0.0000000 5,0.00000003,-0.00149183,0.00000016,0.00000014,-0.00061167,-0.00000026 ,-0.00000031,0.00436571,0.00000538,0.00000323,-0.05361331,-0.00000015, 0.00000007,-0.00080281,0.00000068,-0.00000005,0.02273752||-0.00014160, 0.00002774,-0.00001122,0.00014160,0.00002765,0.00001533,-0.00000015,-0 .00006875,0.00000378,0.00000585,0.00001061,-0.00000005,-0.00000584,0.0 0001060,-0.00000017,0.00013808,-0.00001555,0.00001372,-0.00013802,-0.0 0001583,-0.00002544,-0.00006538,0.00001170,-0.00000399,0.00006546,0.00 001183,0.00000804|||@ Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 13:46:38 2015.