Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8788. 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 21-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp16 15_ex2_dioxolePM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=3900000,71=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; 1/14=-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=3900000,71=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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0.13932 0. C 1.52186 0.13932 0. C 0.76289 2.47675 -0.13319 H -0.39196 -0.46313 -0.85751 H 1.91049 -0.39528 -0.90328 H 0.72721 3.22282 0.6998 H 0.80201 3.05434 -1.09092 O -0.46921 1.58364 -0.10359 O 1.99063 1.58718 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,4) 1.1189 estimate D2E/DX2 ! ! R3 R(1,8) 1.5222 estimate D2E/DX2 ! ! R4 R(2,5) 1.1193 estimate D2E/DX2 ! ! R5 R(2,9) 1.5219 estimate D2E/DX2 ! ! R6 R(3,6) 1.1188 estimate D2E/DX2 ! ! R7 R(3,7) 1.1191 estimate D2E/DX2 ! ! R8 R(3,8) 1.522 estimate D2E/DX2 ! ! R9 R(3,9) 1.522 estimate D2E/DX2 ! ! A1 A(2,1,4) 110.5067 estimate D2E/DX2 ! ! A2 A(2,1,8) 107.9539 estimate D2E/DX2 ! ! A3 A(4,1,8) 110.5339 estimate D2E/DX2 ! ! A4 A(1,2,5) 110.3173 estimate D2E/DX2 ! ! A5 A(1,2,9) 107.9403 estimate D2E/DX2 ! ! A6 A(5,2,9) 110.332 estimate D2E/DX2 ! ! A7 A(6,3,7) 107.1046 estimate D2E/DX2 ! ! A8 A(6,3,8) 110.5486 estimate D2E/DX2 ! ! A9 A(6,3,9) 110.5072 estimate D2E/DX2 ! ! A10 A(7,3,8) 110.3522 estimate D2E/DX2 ! ! A11 A(7,3,9) 110.3864 estimate D2E/DX2 ! ! A12 A(8,3,9) 107.9592 estimate D2E/DX2 ! ! A13 A(1,8,3) 107.9735 estimate D2E/DX2 ! ! A14 A(2,9,3) 107.9138 estimate D2E/DX2 ! ! D1 D(4,1,2,5) 4.4713 estimate D2E/DX2 ! ! D2 D(4,1,2,9) 125.0901 estimate D2E/DX2 ! ! D3 D(8,1,2,5) -116.5164 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 4.1024 estimate D2E/DX2 ! ! D5 D(2,1,8,3) -1.3604 estimate D2E/DX2 ! ! D6 D(4,1,8,3) -122.3312 estimate D2E/DX2 ! ! D7 D(1,2,9,3) -5.2768 estimate D2E/DX2 ! ! D8 D(5,2,9,3) 115.3328 estimate D2E/DX2 ! ! D9 D(6,3,8,1) -122.8844 estimate D2E/DX2 ! ! D10 D(7,3,8,1) 118.8171 estimate D2E/DX2 ! ! D11 D(9,3,8,1) -1.9007 estimate D2E/DX2 ! ! D12 D(6,3,9,2) 125.4449 estimate D2E/DX2 ! ! D13 D(7,3,9,2) -116.2609 estimate D2E/DX2 ! ! D14 D(8,3,9,2) 4.4355 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.139319 0.000000 2 6 0 1.521858 0.139319 0.000000 3 6 0 0.762891 2.476752 -0.133186 4 1 0 -0.391962 -0.463126 -0.857508 5 1 0 1.910485 -0.395279 -0.903280 6 1 0 0.727214 3.222822 0.699798 7 1 0 0.802012 3.054337 -1.090922 8 8 0 -0.469206 1.583639 -0.103590 9 8 0 1.990631 1.587184 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.462384 2.461171 0.000000 4 H 1.118881 2.181964 3.240557 0.000000 5 H 2.179831 1.119259 3.187253 2.303901 0.000000 6 H 3.244464 3.260240 1.118819 4.154993 4.130453 7 H 3.214135 3.194623 1.119104 3.721908 3.628191 8 O 1.522152 2.461936 1.522035 2.182569 3.196647 9 O 2.461488 1.521861 1.521977 3.258196 2.180022 6 7 8 9 6 H 0.000000 7 H 1.800183 0.000000 8 O 2.182607 2.180315 0.000000 9 O 2.182029 2.180703 2.462020 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128910 -0.716783 -0.155444 2 6 0 -1.074014 0.803441 -0.111205 3 6 0 1.229117 -0.044827 0.071530 4 1 0 -1.772006 -1.110005 0.671416 5 1 0 -1.622636 1.186183 0.786160 6 1 0 1.999469 -0.084778 -0.738852 7 1 0 1.777058 -0.053845 1.047271 8 8 0 0.293530 -1.241763 -0.021264 9 8 0 0.389089 1.218195 -0.053146 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5113630 7.4069954 3.9125903 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 113.4896998860 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = 0.453512402233E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0031 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.09049 -1.02449 -0.93488 -0.86594 -0.75890 Alpha occ. eigenvalues -- -0.63027 -0.59072 -0.57274 -0.56868 -0.50514 Alpha occ. eigenvalues -- -0.48628 -0.44054 -0.41626 -0.32844 Alpha virt. eigenvalues -- -0.05015 0.04185 0.04927 0.08549 0.12454 Alpha virt. eigenvalues -- 0.13944 0.16454 0.16945 0.17460 0.17882 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.007302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818026 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.811958 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809809 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864521 7 H 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.874887 0.000000 0.000000 8 O 0.000000 6.408330 0.000000 9 O 0.000000 0.000000 6.412103 Mulliken charges: 1 1 C 0.006936 2 C -0.007302 3 C 0.181974 4 H 0.188042 5 H 0.190191 6 H 0.135479 7 H 0.125113 8 O -0.408330 9 O -0.412103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194978 2 C 0.182889 3 C 0.442565 8 O -0.408330 9 O -0.412103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3733 Y= -0.1669 Z= 1.9805 Tot= 2.0223 N-N= 1.134896998860D+02 E-N=-1.937655297336D+02 KE=-1.469563356220D+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 0.119165190 0.081794415 -0.055751827 2 6 -0.117809669 0.086103437 -0.045988743 3 6 0.000421555 -0.035016246 0.009764838 4 1 -0.016693127 0.003296709 0.036415813 5 1 0.015979467 -0.000665547 0.037003199 6 1 0.000436837 -0.019249134 -0.002209586 7 1 -0.000719786 -0.017418391 0.006034250 8 8 0.059028293 -0.050158391 0.012862559 9 8 -0.059808760 -0.048686851 0.001869497 ------------------------------------------------------------------- Cartesian Forces: Max 0.119165190 RMS 0.048990447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116797469 RMS 0.033768457 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00372 0.03849 0.03961 0.06750 Eigenvalues --- 0.09381 0.10373 0.11578 0.12011 0.12075 Eigenvalues --- 0.23419 0.23807 0.28976 0.29348 0.30168 Eigenvalues --- 0.30172 0.30180 0.31639 0.31655 0.31678 Eigenvalues --- 0.31684 RFO step: Lambda=-1.17925582D-01 EMin= 2.34019019D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.586 Iteration 1 RMS(Cart)= 0.05427404 RMS(Int)= 0.00312965 Iteration 2 RMS(Cart)= 0.00277449 RMS(Int)= 0.00131776 Iteration 3 RMS(Cart)= 0.00000667 RMS(Int)= 0.00131775 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00131775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.11680 0.00000 -0.16713 -0.16619 2.70971 R2 2.11438 -0.02384 0.00000 -0.03215 -0.03215 2.08223 R3 2.87645 -0.08698 0.00000 -0.12296 -0.12261 2.75384 R4 2.11509 -0.02400 0.00000 -0.03239 -0.03239 2.08270 R5 2.87590 -0.08529 0.00000 -0.12018 -0.11990 2.75600 R6 2.11426 -0.01450 0.00000 -0.01955 -0.01955 2.09472 R7 2.11480 -0.01418 0.00000 -0.01913 -0.01913 2.09567 R8 2.87623 -0.05716 0.00000 -0.07669 -0.07743 2.79879 R9 2.87612 -0.05803 0.00000 -0.07770 -0.07849 2.79763 A1 1.92870 0.02515 0.00000 0.08327 0.08072 2.00943 A2 1.88415 0.01415 0.00000 0.02287 0.02296 1.90711 A3 1.92918 -0.00166 0.00000 0.01911 0.01487 1.94405 A4 1.92540 0.02399 0.00000 0.07959 0.07726 2.00266 A5 1.88391 0.01210 0.00000 0.01857 0.01889 1.90280 A6 1.92566 -0.00007 0.00000 0.02113 0.01741 1.94307 A7 1.86933 0.01234 0.00000 0.03412 0.03414 1.90347 A8 1.92944 -0.00510 0.00000 -0.01315 -0.01306 1.91637 A9 1.92871 -0.00635 0.00000 -0.01559 -0.01546 1.91325 A10 1.92601 0.00029 0.00000 -0.00306 -0.00277 1.92324 A11 1.92661 0.00184 0.00000 0.00015 0.00040 1.92701 A12 1.88424 -0.00305 0.00000 -0.00270 -0.00379 1.88045 A13 1.88449 -0.01212 0.00000 -0.02046 -0.02014 1.86435 A14 1.88345 -0.01148 0.00000 -0.01899 -0.01883 1.86462 D1 0.07804 -0.00020 0.00000 -0.00091 -0.00073 0.07731 D2 2.18323 0.02152 0.00000 0.08382 0.08672 2.26996 D3 -2.03360 -0.02224 0.00000 -0.08895 -0.09178 -2.12538 D4 0.07160 -0.00053 0.00000 -0.00422 -0.00433 0.06727 D5 -0.02374 0.00590 0.00000 0.01527 0.01538 -0.00836 D6 -2.13508 -0.03287 0.00000 -0.11280 -0.11291 -2.24800 D7 -0.09210 -0.00370 0.00000 -0.00623 -0.00635 -0.09845 D8 2.01294 0.03309 0.00000 0.11512 0.11538 2.12831 D9 -2.14474 0.00455 0.00000 0.00949 0.00958 -2.13516 D10 2.07375 -0.00771 0.00000 -0.02260 -0.02270 2.05105 D11 -0.03317 -0.00823 0.00000 -0.01927 -0.01920 -0.05237 D12 2.18943 -0.00530 0.00000 -0.01243 -0.01245 2.17698 D13 -2.02914 0.00715 0.00000 0.02013 0.02030 -2.00884 D14 0.07741 0.00671 0.00000 0.01479 0.01480 0.09221 Item Value Threshold Converged? Maximum Force 0.116797 0.000450 NO RMS Force 0.033768 0.000300 NO Maximum Displacement 0.128378 0.001800 NO RMS Displacement 0.054731 0.001200 NO Predicted change in Energy=-5.675515D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045173 0.196888 -0.040115 2 6 0 1.479085 0.196273 -0.036747 3 6 0 0.762261 2.442423 -0.137954 4 1 0 -0.421240 -0.431293 -0.815979 5 1 0 1.942085 -0.372505 -0.859418 6 1 0 0.728449 3.154887 0.710556 7 1 0 0.798121 3.012637 -1.088430 8 8 0 -0.434987 1.571036 -0.109389 9 8 0 1.954974 1.574619 -0.011212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.433916 0.000000 3 C 2.359282 2.359930 0.000000 4 H 1.101870 2.147621 3.180980 0.000000 5 H 2.143301 1.102118 3.136289 2.364455 0.000000 6 H 3.127320 3.142501 1.108476 4.063592 4.047249 7 H 3.097472 3.082476 1.108979 3.663567 3.580542 8 O 1.457270 2.357737 1.481058 2.123389 3.160754 9 O 2.355062 1.458410 1.480443 3.212122 2.123890 6 7 8 9 6 H 0.000000 7 H 1.805946 0.000000 8 O 2.129431 2.134781 0.000000 9 O 2.126631 2.136961 2.391980 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073362 -0.676974 -0.138162 2 6 0 -1.026055 0.755664 -0.100381 3 6 0 1.188507 -0.040749 0.074864 4 1 0 -1.749616 -1.142408 0.596800 5 1 0 -1.614046 1.215417 0.710519 6 1 0 1.935386 -0.075984 -0.743456 7 1 0 1.718071 -0.050518 1.049186 8 8 0 0.279758 -1.205985 -0.024798 9 8 0 0.367200 1.184216 -0.054074 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1216362 7.9193880 4.2040043 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.5316635011 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000094 0.001977 -0.001140 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.121525675597E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 0.9992 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 0.072445300 0.049092546 -0.047385497 2 6 -0.072212434 0.053755831 -0.040179565 3 6 0.000148041 -0.009195148 0.009924285 4 1 -0.017475633 -0.001580615 0.030402961 5 1 0.017387551 -0.004943454 0.030991230 6 1 0.000235015 -0.010838813 0.000514317 7 1 -0.000408490 -0.010922485 0.001612449 8 8 0.028048299 -0.033204163 0.010769497 9 8 -0.028167647 -0.032163700 0.003350323 ------------------------------------------------------------------- Cartesian Forces: Max 0.072445300 RMS 0.031274914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061990738 RMS 0.020202720 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.75D-02 DEPred=-5.68D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 5.0454D-01 1.0913D+00 Trust test= 1.01D+00 RLast= 3.64D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00374 0.02867 0.03215 0.06790 Eigenvalues --- 0.09464 0.11013 0.11490 0.11909 0.12004 Eigenvalues --- 0.23450 0.23492 0.28393 0.29284 0.30028 Eigenvalues --- 0.30166 0.31590 0.31635 0.31666 0.31669 Eigenvalues --- 0.37660 RFO step: Lambda=-2.33061724D-02 EMin= 2.36133003D-03 Quartic linear search produced a step of 1.12628. Iteration 1 RMS(Cart)= 0.07935638 RMS(Int)= 0.06325605 Iteration 2 RMS(Cart)= 0.05876600 RMS(Int)= 0.01807398 Iteration 3 RMS(Cart)= 0.00514195 RMS(Int)= 0.01718463 Iteration 4 RMS(Cart)= 0.00007245 RMS(Int)= 0.01718446 Iteration 5 RMS(Cart)= 0.00000213 RMS(Int)= 0.01718446 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01718446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70971 -0.06199 -0.18717 0.01083 -0.16439 2.54532 R2 2.08223 -0.01311 -0.03621 0.00113 -0.03507 2.04716 R3 2.75384 -0.04868 -0.13809 -0.00344 -0.13705 2.61679 R4 2.08270 -0.01328 -0.03648 0.00068 -0.03580 2.04690 R5 2.75600 -0.04747 -0.13505 -0.00075 -0.13180 2.62419 R6 2.09472 -0.00658 -0.02201 0.00892 -0.01309 2.08163 R7 2.09567 -0.00701 -0.02155 0.00534 -0.01621 2.07946 R8 2.79879 -0.02602 -0.08721 0.04618 -0.05045 2.74834 R9 2.79763 -0.02677 -0.08840 0.04524 -0.05289 2.74474 A1 2.00943 0.02395 0.09092 0.18116 0.23269 2.24211 A2 1.90711 0.00894 0.02586 0.01106 0.02960 1.93671 A3 1.94405 -0.00200 0.01674 0.07344 0.03621 1.98025 A4 2.00266 0.02344 0.08702 0.18187 0.23322 2.23589 A5 1.90280 0.00767 0.02127 0.00771 0.02472 1.92752 A6 1.94307 -0.00096 0.01961 0.06796 0.03734 1.98041 A7 1.90347 0.00849 0.03845 0.00993 0.04833 1.95180 A8 1.91637 -0.00327 -0.01471 0.00329 -0.00905 1.90732 A9 1.91325 -0.00422 -0.01741 -0.00017 -0.01456 1.89870 A10 1.92324 0.00118 -0.00312 -0.00284 -0.00527 1.91797 A11 1.92701 0.00234 0.00045 0.00077 0.00127 1.92828 A12 1.88045 -0.00476 -0.00427 -0.01119 -0.02324 1.85721 A13 1.86435 -0.00631 -0.02268 -0.00381 -0.01654 1.84781 A14 1.86462 -0.00601 -0.02121 -0.00204 -0.01471 1.84991 D1 0.07731 -0.00017 -0.00082 -0.01335 -0.01350 0.06381 D2 2.26996 0.02248 0.09767 0.22086 0.34810 2.61806 D3 -2.12538 -0.02356 -0.10337 -0.26247 -0.39546 -2.52084 D4 0.06727 -0.00091 -0.00488 -0.02826 -0.03386 0.03341 D5 -0.00836 0.00530 0.01733 0.02514 0.04038 0.03202 D6 -2.24800 -0.03157 -0.12717 -0.27673 -0.39349 -2.64148 D7 -0.09845 -0.00309 -0.00716 0.02079 0.01451 -0.08394 D8 2.12831 0.03252 0.12995 0.31331 0.43396 2.56227 D9 -2.13516 0.00287 0.01079 -0.00636 0.00655 -2.12861 D10 2.05105 -0.00630 -0.02557 -0.01895 -0.04427 2.00677 D11 -0.05237 -0.00691 -0.02162 -0.01132 -0.02889 -0.08126 D12 2.17698 -0.00342 -0.01402 -0.00856 -0.02372 2.15326 D13 -2.00884 0.00587 0.02286 0.00411 0.02771 -1.98113 D14 0.09221 0.00573 0.01666 -0.00582 0.00798 0.10019 Item Value Threshold Converged? Maximum Force 0.061991 0.000450 NO RMS Force 0.020203 0.000300 NO Maximum Displacement 0.319381 0.001800 NO RMS Displacement 0.131008 0.001200 NO Predicted change in Energy=-6.729197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090461 0.267068 -0.192885 2 6 0 1.437303 0.266053 -0.177802 3 6 0 0.759359 2.431251 -0.136917 4 1 0 -0.578499 -0.432496 -0.679367 5 1 0 2.111095 -0.405762 -0.695425 6 1 0 0.737134 3.061585 0.766186 7 1 0 0.779626 3.034830 -1.056789 8 8 0 -0.404622 1.559311 -0.142746 9 8 0 1.922066 1.563125 -0.072942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346927 0.000000 3 C 2.265887 2.269220 0.000000 4 H 1.083311 2.191574 3.207049 0.000000 5 H 2.188197 1.083173 3.191828 2.689775 0.000000 6 H 3.024455 3.032548 1.101549 4.003638 4.005817 7 H 2.980232 2.978469 1.100402 3.742899 3.706894 8 O 1.384744 2.250874 1.454360 2.070143 3.239722 9 O 2.246981 1.388663 1.452454 3.256237 2.073580 6 7 8 9 6 H 0.000000 7 H 1.823667 0.000000 8 O 2.094419 2.101207 0.000000 9 O 2.086524 2.106902 2.327737 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.002953 -0.657440 -0.072503 2 6 0 -0.987268 0.689311 -0.057495 3 6 0 1.166135 -0.016266 0.062411 4 1 0 -1.747459 -1.327299 0.340488 5 1 0 -1.691238 1.360748 0.418808 6 1 0 1.867651 -0.027559 -0.786799 7 1 0 1.692959 -0.023656 1.028478 8 8 0 0.283309 -1.168438 -0.028609 9 8 0 0.319516 1.158955 -0.045823 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7845806 8.4224118 4.4628245 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.4035507323 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.000532 0.001904 -0.010432 Ang= 1.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.685510429205E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 0.9955 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 -0.003385071 -0.010276418 -0.028416940 2 6 0.003115478 -0.005715342 -0.027478016 3 6 -0.000330752 0.014174797 0.008690783 4 1 -0.005975585 -0.000760655 0.018497519 5 1 0.006222777 -0.002176606 0.019923805 6 1 -0.000264251 -0.003975024 0.001534071 7 1 0.000200325 -0.004770867 -0.001742847 8 8 -0.008162484 0.007349854 0.005564876 9 8 0.008579563 0.006150261 0.003426747 ------------------------------------------------------------------- Cartesian Forces: Max 0.028416940 RMS 0.010777686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016990538 RMS 0.007076633 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.64D-02 DEPred=-6.73D-02 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 8.4853D-01 2.7100D+00 Trust test= 8.38D-01 RLast= 9.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00242 0.00375 0.01217 0.02059 0.07029 Eigenvalues --- 0.09510 0.11230 0.11597 0.12818 0.13753 Eigenvalues --- 0.22669 0.23397 0.28869 0.29200 0.30158 Eigenvalues --- 0.30172 0.31498 0.31657 0.31662 0.31711 Eigenvalues --- 0.46981 RFO step: Lambda=-2.06996844D-02 EMin= 2.41732923D-03 Quartic linear search produced a step of 0.34734. Iteration 1 RMS(Cart)= 0.07012805 RMS(Int)= 0.06287565 Iteration 2 RMS(Cart)= 0.04697407 RMS(Int)= 0.01868904 Iteration 3 RMS(Cart)= 0.00393237 RMS(Int)= 0.01819412 Iteration 4 RMS(Cart)= 0.00005802 RMS(Int)= 0.01819400 Iteration 5 RMS(Cart)= 0.00000176 RMS(Int)= 0.01819400 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01819400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54532 0.01343 -0.05710 0.09130 0.04665 2.59198 R2 2.04716 -0.00413 -0.01218 -0.00431 -0.01649 2.03067 R3 2.61679 0.01123 -0.04760 0.08395 0.04083 2.65762 R4 2.04690 -0.00430 -0.01244 -0.00466 -0.01709 2.02981 R5 2.62419 0.01027 -0.04578 0.07853 0.03685 2.66105 R6 2.08163 -0.00101 -0.00455 -0.00117 -0.00572 2.07591 R7 2.07946 -0.00116 -0.00563 -0.00007 -0.00570 2.07375 R8 2.74834 0.00494 -0.01752 0.03664 0.00923 2.75757 R9 2.74474 0.00499 -0.01837 0.03805 0.00956 2.75430 A1 2.24211 0.01165 0.08082 0.07100 0.10247 2.34458 A2 1.93671 -0.00262 0.01028 -0.01298 -0.01177 1.92494 A3 1.98025 -0.00103 0.01258 0.06701 0.02704 2.00730 A4 2.23589 0.01193 0.08101 0.07334 0.10831 2.34420 A5 1.92752 -0.00186 0.00858 -0.00795 -0.00645 1.92107 A6 1.98041 -0.00152 0.01297 0.06305 0.02550 2.00591 A7 1.95180 0.00454 0.01679 0.02284 0.03957 1.99136 A8 1.90732 -0.00222 -0.00314 -0.00708 -0.00643 1.90089 A9 1.89870 -0.00196 -0.00506 -0.00266 -0.00368 1.89502 A10 1.91797 -0.00085 -0.00183 -0.01596 -0.01867 1.89930 A11 1.92828 -0.00097 0.00044 -0.01949 -0.02017 1.90811 A12 1.85721 0.00127 -0.00807 0.02242 0.00786 1.86507 A13 1.84781 0.00153 -0.00574 0.00058 0.00652 1.85434 A14 1.84991 0.00150 -0.00511 0.00042 0.00601 1.85592 D1 0.06381 -0.00034 -0.00469 -0.00543 -0.01057 0.05324 D2 2.61806 0.01465 0.12091 0.25611 0.39673 3.01479 D3 -2.52084 -0.01566 -0.13736 -0.27903 -0.43635 -2.95719 D4 0.03341 -0.00067 -0.01176 -0.01748 -0.02905 0.00436 D5 0.03202 0.00153 0.01402 0.00195 0.01214 0.04416 D6 -2.64148 -0.01581 -0.13667 -0.23399 -0.35254 -2.99402 D7 -0.08394 -0.00059 0.00504 0.02485 0.03288 -0.05106 D8 2.56227 0.01699 0.15073 0.25342 0.38649 2.94876 D9 -2.12861 0.00081 0.00228 0.00606 0.01086 -2.11775 D10 2.00677 -0.00283 -0.01538 -0.00735 -0.02198 1.98479 D11 -0.08126 -0.00195 -0.01004 0.01155 0.00749 -0.07377 D12 2.15326 -0.00127 -0.00824 -0.01868 -0.02909 2.12417 D13 -1.98113 0.00245 0.00962 -0.00458 0.00467 -1.97646 D14 0.10019 0.00165 0.00277 -0.02109 -0.02386 0.07633 Item Value Threshold Converged? Maximum Force 0.016991 0.000450 NO RMS Force 0.007077 0.000300 NO Maximum Displacement 0.303008 0.001800 NO RMS Displacement 0.111214 0.001200 NO Predicted change in Energy=-2.337536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079000 0.274267 -0.340039 2 6 0 1.450422 0.274864 -0.316983 3 6 0 0.758046 2.453481 -0.126996 4 1 0 -0.668323 -0.470462 -0.544048 5 1 0 2.204871 -0.457934 -0.535081 6 1 0 0.742711 3.002855 0.824166 7 1 0 0.768841 3.096896 -1.015900 8 8 0 -0.411872 1.583564 -0.189670 9 8 0 1.930228 1.587434 -0.144138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371615 0.000000 3 C 2.292480 2.293872 0.000000 4 H 1.074585 2.257465 3.279924 0.000000 5 H 2.256875 1.074129 3.276610 2.873235 0.000000 6 H 3.039914 3.040561 1.098524 3.990859 3.995313 7 H 2.983271 2.986118 1.097384 3.874807 3.863960 8 O 1.406351 2.279702 1.459244 2.100089 3.336819 9 O 2.278119 1.408165 1.457512 3.338762 2.100427 6 7 8 9 6 H 0.000000 7 H 1.842653 0.000000 8 O 2.091725 2.089717 0.000000 9 O 2.085959 2.094580 2.342546 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008860 -0.683294 -0.012871 2 6 0 -1.007522 0.688321 -0.012832 3 6 0 1.179552 -0.001950 0.032819 4 1 0 -1.770845 -1.433525 0.093265 5 1 0 -1.761277 1.439410 0.133700 6 1 0 1.832806 -0.001667 -0.850365 7 1 0 1.718496 -0.006371 0.988733 8 8 0 0.309706 -1.172285 -0.022638 9 8 0 0.315518 1.170246 -0.028366 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6179123 8.2701416 4.3492032 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8004475527 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000101 -0.000979 -0.006278 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.854121025451E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9944 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 0.028526890 0.002992505 -0.005480450 2 6 -0.028806518 0.004749955 -0.008252665 3 6 -0.000474957 0.001771020 0.003443696 4 1 0.001000642 0.004538083 0.005468494 5 1 -0.000941284 0.003990397 0.006738205 6 1 -0.000277787 -0.002372215 0.000978280 7 1 0.000342733 -0.001764343 -0.001700665 8 8 0.002882835 -0.006679007 -0.000055005 9 8 -0.002252555 -0.007226393 -0.001139889 ------------------------------------------------------------------- Cartesian Forces: Max 0.028806518 RMS 0.008663446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028306023 RMS 0.005624789 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.69D-02 DEPred=-2.34D-02 R= 7.21D-01 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 1.4270D+00 2.4336D+00 Trust test= 7.21D-01 RLast= 8.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00352 0.00475 0.02864 0.07108 Eigenvalues --- 0.08925 0.11234 0.11594 0.12610 0.15804 Eigenvalues --- 0.22513 0.23429 0.29216 0.29298 0.30163 Eigenvalues --- 0.30416 0.31083 0.31659 0.31668 0.31783 Eigenvalues --- 0.55173 RFO step: Lambda=-5.22142622D-03 EMin= 2.39929800D-03 Quartic linear search produced a step of 0.21191. Iteration 1 RMS(Cart)= 0.05372782 RMS(Int)= 0.00607672 Iteration 2 RMS(Cart)= 0.00370505 RMS(Int)= 0.00449506 Iteration 3 RMS(Cart)= 0.00000871 RMS(Int)= 0.00449504 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00449504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59198 -0.02831 0.00989 -0.08872 -0.07593 2.51604 R2 2.03067 -0.00488 -0.00349 -0.01752 -0.02102 2.00966 R3 2.65762 -0.00684 0.00865 -0.01240 -0.00301 2.65461 R4 2.02981 -0.00475 -0.00362 -0.01720 -0.02082 2.00899 R5 2.66105 -0.00722 0.00781 -0.01462 -0.00552 2.65553 R6 2.07591 -0.00034 -0.00121 0.00066 -0.00055 2.07536 R7 2.07375 0.00035 -0.00121 0.00262 0.00141 2.07516 R8 2.75757 -0.00399 0.00196 -0.00218 -0.00271 2.75486 R9 2.75430 -0.00363 0.00203 -0.00111 -0.00120 2.75309 A1 2.34458 0.00140 0.02171 0.02708 0.03878 2.38336 A2 1.92494 0.00372 -0.00249 0.00986 0.00632 1.93126 A3 2.00730 -0.00468 0.00573 -0.03445 -0.03880 1.96850 A4 2.34420 0.00143 0.02295 0.03292 0.04271 2.38691 A5 1.92107 0.00416 -0.00137 0.01456 0.00981 1.93088 A6 2.00591 -0.00490 0.00540 -0.03296 -0.04058 1.96532 A7 1.99136 0.00241 0.00839 0.02740 0.03576 2.02713 A8 1.90089 0.00017 -0.00136 -0.00135 -0.00139 1.89949 A9 1.89502 0.00064 -0.00078 0.00355 0.00392 1.89894 A10 1.89930 0.00067 -0.00396 -0.00308 -0.00778 1.89152 A11 1.90811 0.00011 -0.00427 -0.00875 -0.01358 1.89453 A12 1.86507 -0.00449 0.00167 -0.02091 -0.02145 1.84362 A13 1.85434 -0.00159 0.00138 0.00203 0.00494 1.85928 A14 1.85592 -0.00180 0.00127 -0.00046 0.00361 1.85953 D1 0.05324 -0.00050 -0.00224 -0.06438 -0.06727 -0.01403 D2 3.01479 0.00421 0.08407 0.03958 0.12792 -3.14047 D3 -2.95719 -0.00464 -0.09247 -0.08698 -0.18471 3.14129 D4 0.00436 0.00007 -0.00616 0.01699 0.01048 0.01485 D5 0.04416 0.00009 0.00257 -0.04847 -0.04748 -0.00332 D6 -2.99402 -0.00354 -0.07471 -0.07066 -0.14065 -3.13468 D7 -0.05106 -0.00019 0.00697 0.02201 0.03105 -0.02002 D8 2.94876 0.00403 0.08190 0.11031 0.18406 3.13282 D9 -2.11775 0.00170 0.00230 0.06956 0.07251 -2.04524 D10 1.98479 -0.00185 -0.00466 0.03839 0.03397 2.01876 D11 -0.07377 0.00012 0.00159 0.06174 0.06500 -0.00877 D12 2.12417 -0.00198 -0.00616 -0.06319 -0.07025 2.05393 D13 -1.97646 0.00153 0.00099 -0.03242 -0.03195 -2.00840 D14 0.07633 -0.00011 -0.00506 -0.05224 -0.05925 0.01708 Item Value Threshold Converged? Maximum Force 0.028306 0.000450 NO RMS Force 0.005625 0.000300 NO Maximum Displacement 0.159371 0.001800 NO RMS Displacement 0.054056 0.001200 NO Predicted change in Energy=-3.106156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.098869 0.274350 -0.381522 2 6 0 1.430275 0.277764 -0.373795 3 6 0 0.757796 2.457178 -0.126858 4 1 0 -0.670853 -0.453098 -0.477970 5 1 0 2.207051 -0.443974 -0.450745 6 1 0 0.743435 2.941157 0.858878 7 1 0 0.767058 3.128804 -0.995604 8 8 0 -0.400798 1.579262 -0.237001 9 8 0 1.921089 1.583523 -0.204071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331433 0.000000 3 C 2.294292 2.294134 0.000000 4 H 1.063464 2.227050 3.260985 0.000000 5 H 2.228275 1.063113 3.259130 2.878047 0.000000 6 H 3.010966 3.014116 1.098234 3.912587 3.913617 7 H 2.995243 2.992479 1.098128 3.894298 3.890398 8 O 1.404760 2.250652 1.457809 2.064336 3.307574 9 O 2.250757 1.405244 1.456875 3.307720 2.062370 6 7 8 9 6 H 0.000000 7 H 1.864101 0.000000 8 O 2.089252 2.083373 0.000000 9 O 2.088037 2.084755 2.322124 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008872 -0.664316 -0.003116 2 6 0 -1.007018 0.667089 0.005231 3 6 0 1.187555 -0.001415 0.003869 4 1 0 -1.741185 -1.435462 -0.000400 5 1 0 -1.734231 1.442567 0.007391 6 1 0 1.782192 -0.003854 -0.919450 7 1 0 1.754308 -0.002157 0.944441 8 8 0 0.304909 -1.161635 -0.001761 9 8 0 0.308707 1.160480 -0.006725 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6449901 8.4672290 4.4083668 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2135000740 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000184 -0.002343 -0.000308 Ang= 0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.876879325535E-01 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 0.9943 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 -0.015851709 0.001945976 -0.000864573 2 6 0.016021867 0.002227542 0.001461379 3 6 -0.000304029 -0.000965209 -0.000510085 4 1 -0.002887283 -0.001658184 -0.000065913 5 1 0.002839314 -0.001923113 -0.000270852 6 1 0.000036309 -0.000969280 -0.000245203 7 1 0.000042134 -0.000117816 0.000028414 8 8 -0.002990874 0.000728658 0.000661801 9 8 0.003094271 0.000731426 -0.000194967 ------------------------------------------------------------------- Cartesian Forces: Max 0.016021867 RMS 0.004574065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018604691 RMS 0.003374456 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.28D-03 DEPred=-3.11D-03 R= 7.33D-01 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 2.4000D+00 1.1520D+00 Trust test= 7.33D-01 RLast= 3.84D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.00333 0.00448 0.02625 0.07331 Eigenvalues --- 0.08735 0.11018 0.11372 0.12349 0.16002 Eigenvalues --- 0.22505 0.23639 0.29211 0.29333 0.30172 Eigenvalues --- 0.30975 0.31614 0.31659 0.31667 0.34639 Eigenvalues --- 0.68337 RFO step: Lambda=-5.72289064D-04 EMin= 2.38700078D-03 Quartic linear search produced a step of -0.19888. Iteration 1 RMS(Cart)= 0.02625876 RMS(Int)= 0.00079711 Iteration 2 RMS(Cart)= 0.00073722 RMS(Int)= 0.00046971 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00046971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51604 0.01860 0.01510 0.01615 0.03098 2.54702 R2 2.00966 0.00323 0.00418 0.00231 0.00649 2.01615 R3 2.65461 -0.00034 0.00060 -0.00843 -0.00772 2.64689 R4 2.00899 0.00340 0.00414 0.00288 0.00702 2.01602 R5 2.65553 -0.00038 0.00110 -0.00884 -0.00804 2.64749 R6 2.07536 -0.00065 0.00011 -0.00213 -0.00202 2.07334 R7 2.07516 -0.00009 -0.00028 0.00007 -0.00021 2.07495 R8 2.75486 0.00181 0.00054 -0.00082 0.00007 2.75493 R9 2.75309 0.00207 0.00024 0.00047 0.00079 2.75389 A1 2.38336 0.00147 -0.00771 0.01050 0.00331 2.38668 A2 1.93126 -0.00134 -0.00126 0.00120 -0.00074 1.93052 A3 1.96850 -0.00013 0.00772 -0.01105 -0.00283 1.96567 A4 2.38691 0.00122 -0.00849 0.00905 0.00175 2.38866 A5 1.93088 -0.00139 -0.00195 0.00170 -0.00079 1.93009 A6 1.96532 0.00018 0.00807 -0.01062 -0.00133 1.96399 A7 2.02713 0.00048 -0.00711 0.00962 0.00250 2.02962 A8 1.89949 -0.00145 0.00028 -0.00666 -0.00626 1.89324 A9 1.89894 -0.00158 -0.00078 -0.00606 -0.00683 1.89211 A10 1.89152 -0.00102 0.00155 -0.00229 -0.00067 1.89085 A11 1.89453 -0.00100 0.00270 -0.00403 -0.00116 1.89337 A12 1.84362 0.00508 0.00427 0.00972 0.01375 1.85737 A13 1.85928 -0.00116 -0.00098 -0.00543 -0.00674 1.85253 A14 1.85953 -0.00119 -0.00072 -0.00530 -0.00731 1.85221 D1 -0.01403 0.00027 0.01338 0.01338 0.02688 0.01285 D2 -3.14047 0.00001 -0.02544 0.00166 -0.02422 3.11849 D3 3.14129 -0.00013 0.03674 -0.05427 -0.01711 3.12418 D4 0.01485 -0.00040 -0.00208 -0.06599 -0.06821 -0.05337 D5 -0.00332 0.00039 0.00944 0.01458 0.02419 0.02087 D6 -3.13468 0.00008 0.02797 -0.03603 -0.00851 3.14000 D7 -0.02002 0.00027 -0.00617 0.08931 0.08240 0.06238 D8 3.13282 0.00006 -0.03661 0.08045 0.04454 -3.10582 D9 -2.04524 -0.00035 -0.01442 0.04451 0.03006 -2.01519 D10 2.01876 0.00071 -0.00676 0.03850 0.03159 2.05035 D11 -0.00877 -0.00023 -0.01293 0.03932 0.02621 0.01743 D12 2.05393 0.00026 0.01397 -0.08185 -0.06801 1.98592 D13 -2.00840 -0.00089 0.00635 -0.07664 -0.07027 -2.07868 D14 0.01708 0.00005 0.01178 -0.07625 -0.06453 -0.04745 Item Value Threshold Converged? Maximum Force 0.018605 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.088435 0.001800 NO RMS Displacement 0.026333 0.001200 NO Predicted change in Energy=-4.393390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091048 0.280622 -0.392221 2 6 0 1.438397 0.281525 -0.356316 3 6 0 0.757649 2.451200 -0.133642 4 1 0 -0.683421 -0.447768 -0.481212 5 1 0 2.219119 -0.443306 -0.413042 6 1 0 0.759912 2.904679 0.865421 7 1 0 0.750756 3.146617 -0.983343 8 8 0 -0.407025 1.581267 -0.243464 9 8 0 1.927488 1.590129 -0.250869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347827 0.000000 3 C 2.285307 2.284839 0.000000 4 H 1.066898 2.247126 3.255994 0.000000 5 H 2.247931 1.066830 3.254555 2.903344 0.000000 6 H 2.985753 2.972191 1.097167 3.890441 3.869466 7 H 2.999761 3.012435 1.098018 3.902384 3.920317 8 O 1.400672 2.260010 1.457844 2.061529 3.320284 9 O 2.259934 1.400990 1.457295 3.320079 2.060633 6 7 8 9 6 H 0.000000 7 H 1.864549 0.000000 8 O 2.083936 2.082834 0.000000 9 O 2.082638 2.084196 2.334542 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.004683 -0.672340 0.010870 2 6 0 -1.002531 0.675200 -0.016914 3 6 0 1.179817 -0.001414 -0.010303 4 1 0 -1.736925 -1.448263 0.016985 5 1 0 -1.730770 1.454636 -0.033473 6 1 0 1.737491 0.007402 -0.955129 7 1 0 1.780429 -0.012488 0.908819 8 8 0 0.305364 -1.167841 -0.000873 9 8 0 0.308906 1.166596 0.020983 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7197847 8.3545877 4.3977937 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1438842838 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000620 -0.001837 -0.000037 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.878682295690E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9942 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 0.002799927 -0.001451196 0.002698695 2 6 -0.002632174 -0.000728142 -0.003222923 3 6 -0.000114356 0.002574251 -0.000652293 4 1 -0.000317155 -0.000797319 -0.000114296 5 1 0.000232903 -0.000918250 -0.000208699 6 1 -0.000370214 0.000167007 0.000372015 7 1 0.000396656 -0.000263969 0.000016888 8 8 -0.000168749 0.000837359 -0.000870367 9 8 0.000173162 0.000580258 0.001980979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222923 RMS 0.001362715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002307813 RMS 0.000866109 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.80D-04 DEPred=-4.39D-04 R= 4.10D-01 Trust test= 4.10D-01 RLast= 1.83D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00444 0.00716 0.02440 0.07205 Eigenvalues --- 0.08624 0.11118 0.11467 0.12699 0.15987 Eigenvalues --- 0.22503 0.23762 0.29082 0.29222 0.30165 Eigenvalues --- 0.30938 0.31658 0.31662 0.31739 0.37256 Eigenvalues --- 0.63590 RFO step: Lambda=-4.58834360D-04 EMin= 2.28212694D-03 Quartic linear search produced a step of -0.36939. Iteration 1 RMS(Cart)= 0.03679566 RMS(Int)= 0.00157078 Iteration 2 RMS(Cart)= 0.00130084 RMS(Int)= 0.00089961 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00089961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54702 -0.00231 -0.01144 0.02417 0.01232 2.55934 R2 2.01615 0.00078 -0.00240 0.00689 0.00450 2.02064 R3 2.64689 0.00190 0.00285 -0.00501 -0.00239 2.64450 R4 2.01602 0.00081 -0.00259 0.00755 0.00495 2.02097 R5 2.64749 0.00190 0.00297 -0.00516 -0.00223 2.64526 R6 2.07334 0.00041 0.00074 -0.00148 -0.00073 2.07261 R7 2.07495 -0.00018 0.00008 -0.00029 -0.00022 2.07474 R8 2.75493 0.00069 -0.00002 0.00109 0.00133 2.75625 R9 2.75389 0.00075 -0.00029 0.00246 0.00256 2.75644 A1 2.38668 -0.00034 -0.00122 0.00496 0.00405 2.39073 A2 1.93052 -0.00002 0.00027 0.00146 -0.00074 1.92978 A3 1.96567 0.00039 0.00104 -0.00513 -0.00376 1.96191 A4 2.38866 -0.00048 -0.00065 0.00333 0.00153 2.39018 A5 1.93009 -0.00006 0.00029 0.00232 -0.00108 1.92901 A6 1.96399 0.00057 0.00049 -0.00275 -0.00343 1.96056 A7 2.02962 0.00008 -0.00092 0.00670 0.00578 2.03540 A8 1.89324 -0.00026 0.00231 -0.00917 -0.00679 1.88645 A9 1.89211 0.00077 0.00252 -0.00498 -0.00225 1.88985 A10 1.89085 0.00089 0.00025 0.00153 0.00206 1.89291 A11 1.89337 -0.00018 0.00043 -0.00408 -0.00350 1.88987 A12 1.85737 -0.00148 -0.00508 0.01068 0.00483 1.86220 A13 1.85253 0.00081 0.00249 -0.00426 -0.00365 1.84888 A14 1.85221 0.00084 0.00270 -0.00377 -0.00249 1.84973 D1 0.01285 -0.00064 -0.00993 -0.05013 -0.06006 -0.04721 D2 3.11849 0.00044 0.00895 0.06658 0.07553 -3.08917 D3 3.12418 0.00044 0.00632 0.01085 0.01732 3.14150 D4 -0.05337 0.00152 0.02520 0.12756 0.15290 0.09954 D5 0.02087 -0.00102 -0.00894 -0.10402 -0.11265 -0.09178 D6 3.14000 -0.00023 0.00314 -0.05859 -0.05543 3.08458 D7 0.06238 -0.00127 -0.03044 -0.09545 -0.12539 -0.06301 D8 -3.10582 -0.00050 -0.01645 -0.00895 -0.02530 -3.13113 D9 -2.01519 0.00020 -0.01110 0.04754 0.03662 -1.97856 D10 2.05035 -0.00032 -0.01167 0.04427 0.03258 2.08292 D11 0.01743 0.00020 -0.00968 0.04274 0.03313 0.05056 D12 1.98592 -0.00002 0.02512 0.02131 0.04644 2.03237 D13 -2.07868 0.00047 0.02596 0.02361 0.04980 -2.02888 D14 -0.04745 0.00066 0.02384 0.02892 0.05297 0.00551 Item Value Threshold Converged? Maximum Force 0.002308 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.100866 0.001800 NO RMS Displacement 0.036784 0.001200 NO Predicted change in Energy=-3.257479D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088324 0.280560 -0.369039 2 6 0 1.442372 0.287722 -0.396457 3 6 0 0.757031 2.449411 -0.133994 4 1 0 -0.690927 -0.449279 -0.427836 5 1 0 2.226716 -0.437106 -0.452605 6 1 0 0.719674 2.898361 0.865992 7 1 0 0.789112 3.143572 -0.983996 8 8 0 -0.408664 1.586143 -0.286587 9 8 0 1.930285 1.585581 -0.204164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354345 0.000000 3 C 2.281738 2.282866 0.000000 4 H 1.069277 2.257238 3.253510 0.000000 5 H 2.257155 1.069450 3.254760 2.917773 0.000000 6 H 2.962564 2.988563 1.096779 3.856226 3.890400 7 H 3.010999 2.987947 1.097903 3.925354 3.894911 8 O 1.399407 2.263692 1.458547 2.059749 3.326608 9 O 2.263424 1.399812 1.458647 3.325874 2.059334 6 7 8 9 6 H 0.000000 7 H 1.867460 0.000000 8 O 2.079303 2.084858 0.000000 9 O 2.081876 2.082726 2.340401 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] 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 -0.999087 -0.680248 -0.025179 2 6 0 -1.004757 0.673049 0.027789 3 6 0 1.177570 0.004018 -0.008588 4 1 0 -1.725324 -1.464238 -0.061139 5 1 0 -1.737023 1.452424 0.018538 6 1 0 1.733630 -0.011918 -0.953822 7 1 0 1.774179 0.023447 0.912863 8 8 0 0.311227 -1.168821 0.026916 9 8 0 0.302796 1.171242 -0.011987 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7462422 8.3036455 4.3922800 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0994653920 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001549 0.000056 -0.002585 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.874285396033E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9943 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 0.009115734 -0.002048855 -0.005156883 2 6 -0.009106892 -0.003013599 0.006907928 3 6 -0.000020309 0.003074866 -0.000311307 4 1 0.001221815 -0.000246475 -0.000760921 5 1 -0.001253077 -0.000163764 -0.001106771 6 1 0.000701342 0.000754185 0.000417144 7 1 -0.000670795 -0.000138232 0.000163149 8 8 0.001488729 0.000704770 0.002579381 9 8 -0.001476546 0.001077103 -0.002731720 ------------------------------------------------------------------- Cartesian Forces: Max 0.009115734 RMS 0.003277479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010305528 RMS 0.002202284 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 DE= 4.40D-04 DEPred=-3.26D-04 R=-1.35D+00 Trust test=-1.35D+00 RLast= 2.77D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.70723. Iteration 1 RMS(Cart)= 0.02602795 RMS(Int)= 0.00067696 Iteration 2 RMS(Cart)= 0.00065200 RMS(Int)= 0.00020371 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55934 -0.01031 -0.00871 0.00000 -0.00862 2.55072 R2 2.02064 -0.00068 -0.00318 0.00000 -0.00318 2.01746 R3 2.64450 0.00259 0.00169 0.00000 0.00173 2.64623 R4 2.02097 -0.00075 -0.00350 0.00000 -0.00350 2.01747 R5 2.64526 0.00241 0.00158 0.00000 0.00160 2.64686 R6 2.07261 0.00067 0.00052 0.00000 0.00052 2.07313 R7 2.07474 -0.00023 0.00015 0.00000 0.00015 2.07489 R8 2.75625 -0.00018 -0.00094 0.00000 -0.00100 2.75525 R9 2.75644 -0.00019 -0.00181 0.00000 -0.00188 2.75456 A1 2.39073 -0.00119 -0.00287 0.00000 -0.00293 2.38780 A2 1.92978 0.00029 0.00053 0.00000 0.00109 1.93086 A3 1.96191 0.00094 0.00266 0.00000 0.00259 1.96450 A4 2.39018 -0.00118 -0.00108 0.00000 -0.00084 2.38934 A5 1.92901 0.00055 0.00076 0.00000 0.00160 1.93061 A6 1.96056 0.00084 0.00243 0.00000 0.00267 1.96323 A7 2.03540 -0.00032 -0.00408 0.00000 -0.00408 2.03132 A8 1.88645 0.00212 0.00480 0.00000 0.00477 1.89122 A9 1.88985 0.00011 0.00159 0.00000 0.00154 1.89139 A10 1.89291 -0.00014 -0.00146 0.00000 -0.00152 1.89139 A11 1.88987 0.00179 0.00248 0.00000 0.00244 1.89231 A12 1.86220 -0.00399 -0.00342 0.00000 -0.00322 1.85898 A13 1.84888 0.00176 0.00258 0.00000 0.00300 1.85188 A14 1.84973 0.00167 0.00176 0.00000 0.00213 1.85186 D1 -0.04721 0.00139 0.04247 0.00000 0.04249 -0.00472 D2 -3.08917 -0.00157 -0.05341 0.00000 -0.05342 3.14059 D3 3.14150 0.00013 -0.01225 0.00000 -0.01226 3.12924 D4 0.09954 -0.00284 -0.10814 0.00000 -0.10817 -0.00864 D5 -0.09178 0.00199 0.07967 0.00000 0.07963 -0.01215 D6 3.08458 0.00112 0.03920 0.00000 0.03921 3.12378 D7 -0.06301 0.00210 0.08868 0.00000 0.08863 0.02562 D8 -3.13113 0.00004 0.01789 0.00000 0.01790 -3.11322 D9 -1.97856 0.00004 -0.02590 0.00000 -0.02594 -2.00451 D10 2.08292 -0.00089 -0.02304 0.00000 -0.02303 2.05990 D11 0.05056 -0.00083 -0.02343 0.00000 -0.02344 0.02712 D12 2.03237 -0.00043 -0.03285 0.00000 -0.03284 1.99953 D13 -2.02888 0.00044 -0.03522 0.00000 -0.03527 -2.06414 D14 0.00551 -0.00089 -0.03746 0.00000 -0.03749 -0.03198 Item Value Threshold Converged? Maximum Force 0.010306 0.000450 NO RMS Force 0.002202 0.000300 NO Maximum Displacement 0.071439 0.001800 NO RMS Displacement 0.026026 0.001200 NO Predicted change in Energy=-8.790968D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090063 0.280403 -0.385465 2 6 0 1.439730 0.283123 -0.368075 3 6 0 0.757479 2.450803 -0.133729 4 1 0 -0.685881 -0.448460 -0.465640 5 1 0 2.221494 -0.441728 -0.424634 6 1 0 0.748128 2.902946 0.865774 7 1 0 0.761943 3.145863 -0.983695 8 8 0 -0.407659 1.582874 -0.256054 9 8 0 1.928626 1.589142 -0.237171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349782 0.000000 3 C 2.284612 2.284561 0.000000 4 H 1.067595 2.250101 3.255638 0.000000 5 H 2.250779 1.067597 3.254950 2.907672 0.000000 6 H 2.979325 2.977275 1.097053 3.880846 3.875926 7 H 3.003358 3.005605 1.097984 3.909441 3.913265 8 O 1.400323 2.261580 1.458016 2.060983 3.322631 9 O 2.261660 1.400657 1.457651 3.322600 2.060424 6 7 8 9 6 H 0.000000 7 H 1.865404 0.000000 8 O 2.082530 2.083354 0.000000 9 O 2.082341 2.083705 2.336370 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003927 -0.674066 0.000330 2 6 0 -1.002835 0.675708 -0.003836 3 6 0 1.179230 -0.000884 -0.009806 4 1 0 -1.735180 -1.451878 -0.005849 5 1 0 -1.731577 1.455766 -0.018253 6 1 0 1.736405 0.000186 -0.954835 7 1 0 1.778698 -0.003617 0.910086 8 8 0 0.306186 -1.168495 0.007239 9 8 0 0.308419 1.167870 0.011351 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7266623 8.3389330 4.3945772 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1268495987 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000449 0.000013 -0.000308 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001097 -0.000042 0.002277 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.879599313485E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 0.9942 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 0.004992452 -0.001523435 0.000452399 2 6 -0.004825237 -0.001266438 -0.000294409 3 6 -0.000107922 0.002619157 -0.000564906 4 1 0.000144945 -0.000626215 -0.000290863 5 1 -0.000217136 -0.000680345 -0.000475384 6 1 -0.000056109 0.000344616 0.000382481 7 1 0.000085428 -0.000221086 0.000063388 8 8 0.000343604 0.000755040 0.000134382 9 8 -0.000360023 0.000598707 0.000592911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004992452 RMS 0.001524155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004918250 RMS 0.001085801 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 7 6 8 ITU= 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.00443 0.02326 0.02548 0.07202 Eigenvalues --- 0.08618 0.11127 0.12058 0.12734 0.15985 Eigenvalues --- 0.22509 0.24097 0.29055 0.29226 0.30156 Eigenvalues --- 0.30682 0.31658 0.31663 0.31715 0.40485 Eigenvalues --- 0.69894 RFO step: Lambda=-1.49242625D-04 EMin= 2.66354805D-03 Quartic linear search produced a step of -0.00169. Iteration 1 RMS(Cart)= 0.01720806 RMS(Int)= 0.00022774 Iteration 2 RMS(Cart)= 0.00026115 RMS(Int)= 0.00009643 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009643 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55072 -0.00492 -0.00001 -0.00709 -0.00706 2.54366 R2 2.01746 0.00034 0.00000 0.00145 0.00145 2.01891 R3 2.64623 0.00204 0.00000 0.00503 0.00506 2.65129 R4 2.01747 0.00033 0.00000 0.00142 0.00142 2.01889 R5 2.64686 0.00195 0.00000 0.00492 0.00493 2.65178 R6 2.07313 0.00049 0.00000 0.00104 0.00104 2.07417 R7 2.07489 -0.00019 0.00000 -0.00037 -0.00037 2.07452 R8 2.75525 0.00035 0.00000 0.00153 0.00151 2.75676 R9 2.75456 0.00043 0.00000 0.00175 0.00170 2.75627 A1 2.38780 -0.00063 0.00000 -0.00314 -0.00309 2.38471 A2 1.93086 0.00010 0.00000 -0.00020 -0.00031 1.93055 A3 1.96450 0.00053 0.00000 0.00333 0.00338 1.96789 A4 2.38934 -0.00073 0.00000 -0.00362 -0.00355 2.38579 A5 1.93061 0.00009 0.00000 -0.00028 -0.00042 1.93020 A6 1.96323 0.00064 0.00000 0.00390 0.00397 1.96720 A7 2.03132 -0.00004 0.00000 0.00014 0.00014 2.03145 A8 1.89122 0.00043 0.00000 0.00080 0.00089 1.89211 A9 1.89139 0.00059 0.00000 0.00099 0.00107 1.89246 A10 1.89139 0.00060 0.00000 0.00131 0.00136 1.89275 A11 1.89231 0.00039 0.00000 0.00078 0.00083 1.89314 A12 1.85898 -0.00222 0.00000 -0.00454 -0.00483 1.85416 A13 1.85188 0.00100 0.00000 0.00319 0.00293 1.85482 A14 1.85186 0.00103 0.00000 0.00342 0.00309 1.85496 D1 -0.00472 -0.00004 0.00003 0.01003 0.01006 0.00534 D2 3.14059 -0.00015 -0.00004 0.00978 0.00976 -3.13283 D3 3.12924 0.00035 -0.00001 0.00708 0.00704 3.13627 D4 -0.00864 0.00024 -0.00008 0.00683 0.00674 -0.00190 D5 -0.01215 -0.00011 0.00006 0.02164 0.02175 0.00960 D6 3.12378 0.00017 0.00003 0.01942 0.01947 -3.13993 D7 0.02562 -0.00025 0.00006 -0.03225 -0.03225 -0.00663 D8 -3.11322 -0.00033 0.00001 -0.03242 -0.03246 3.13751 D9 -2.00451 0.00017 -0.00002 -0.03953 -0.03949 -2.04400 D10 2.05990 -0.00048 -0.00002 -0.04112 -0.04117 2.01873 D11 0.02712 -0.00008 -0.00002 -0.04033 -0.04031 -0.01319 D12 1.99953 -0.00013 -0.00002 0.04324 0.04317 2.04270 D13 -2.06414 0.00048 -0.00002 0.04461 0.04461 -2.01953 D14 -0.03198 0.00022 -0.00003 0.04417 0.04410 0.01212 Item Value Threshold Converged? Maximum Force 0.004918 0.000450 NO RMS Force 0.001086 0.000300 NO Maximum Displacement 0.052532 0.001800 NO RMS Displacement 0.017170 0.001200 NO Predicted change in Energy=-7.578421D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092080 0.278581 -0.386789 2 6 0 1.438024 0.281375 -0.370378 3 6 0 0.757307 2.454567 -0.129560 4 1 0 -0.682046 -0.452235 -0.476427 5 1 0 2.217958 -0.444933 -0.444862 6 1 0 0.744948 2.930197 0.859560 7 1 0 0.765145 3.129325 -0.995458 8 8 0 -0.406427 1.581266 -0.235401 9 8 0 1.926934 1.586823 -0.209373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346047 0.000000 3 C 2.289894 2.290007 0.000000 4 H 1.068362 2.245913 3.262140 0.000000 5 H 2.246375 1.068349 3.261904 2.900185 0.000000 6 H 3.001781 3.001559 1.097604 3.906663 3.906760 7 H 2.991695 2.992376 1.097788 3.897606 3.897325 8 O 1.403003 2.260517 1.458813 2.066201 3.322161 9 O 2.260456 1.403264 1.458553 3.322025 2.065958 6 7 8 9 6 H 0.000000 7 H 1.865784 0.000000 8 O 2.084279 2.084887 0.000000 9 O 2.084313 2.084945 2.333513 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005618 -0.672976 0.002519 2 6 0 -1.005711 0.673070 0.001294 3 6 0 1.183150 0.000008 0.003677 4 1 0 -1.739154 -1.449707 -0.000683 5 1 0 -1.738519 1.450477 0.000593 6 1 0 1.769016 -0.000108 -0.924490 7 1 0 1.754223 -0.000418 0.941235 8 8 0 0.307586 -1.166810 -0.004031 9 8 0 0.307853 1.166703 -0.003668 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6828050 8.3654243 4.3904955 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0946594064 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000099 0.001482 -0.000418 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880260817226E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9942 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 0.000671382 0.000016287 0.000545328 2 6 -0.000607046 0.000270779 0.000134047 3 6 -0.000086809 0.000163791 0.000215719 4 1 -0.000006610 0.000075979 -0.000199399 5 1 -0.000041845 0.000027601 -0.000092186 6 1 0.000004210 -0.000128580 -0.000016464 7 1 0.000021826 -0.000142491 0.000028626 8 8 0.000183429 -0.000086624 -0.000344879 9 8 -0.000138537 -0.000196741 -0.000270792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671382 RMS 0.000249104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677817 RMS 0.000148272 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 7 6 8 9 DE= -6.62D-05 DEPred=-7.58D-05 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 1.2000D+00 3.5649D-01 Trust test= 8.73D-01 RLast= 1.19D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00358 0.00478 0.02073 0.02630 0.07292 Eigenvalues --- 0.08616 0.11087 0.11947 0.12688 0.15964 Eigenvalues --- 0.22515 0.24084 0.28910 0.29224 0.30088 Eigenvalues --- 0.30472 0.31625 0.31659 0.31665 0.39520 Eigenvalues --- 0.69300 RFO step: Lambda=-1.34365090D-05 EMin= 3.58094824D-03 Quartic linear search produced a step of -0.09924. Iteration 1 RMS(Cart)= 0.00614572 RMS(Int)= 0.00003913 Iteration 2 RMS(Cart)= 0.00003791 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54366 -0.00068 0.00070 -0.00214 -0.00143 2.54223 R2 2.01891 -0.00003 -0.00014 0.00039 0.00025 2.01916 R3 2.65129 -0.00017 -0.00050 0.00072 0.00022 2.65151 R4 2.01889 -0.00004 -0.00014 0.00033 0.00019 2.01908 R5 2.65178 -0.00025 -0.00049 0.00051 0.00003 2.65182 R6 2.07417 -0.00007 -0.00010 0.00003 -0.00007 2.07410 R7 2.07452 -0.00011 0.00004 -0.00046 -0.00042 2.07410 R8 2.75676 -0.00017 -0.00015 -0.00004 -0.00020 2.75656 R9 2.75627 -0.00011 -0.00017 0.00011 -0.00006 2.75620 A1 2.38471 0.00002 0.00031 -0.00056 -0.00028 2.38443 A2 1.93055 0.00006 0.00003 -0.00011 -0.00011 1.93044 A3 1.96789 -0.00007 -0.00034 0.00078 0.00042 1.96830 A4 2.38579 -0.00007 0.00035 -0.00110 -0.00075 2.38504 A5 1.93020 0.00010 0.00004 -0.00004 0.00000 1.93020 A6 1.96720 -0.00003 -0.00039 0.00114 0.00075 1.96794 A7 2.03145 0.00010 -0.00001 0.00055 0.00053 2.03199 A8 1.89211 0.00005 -0.00009 0.00072 0.00063 1.89274 A9 1.89246 0.00006 -0.00011 0.00050 0.00040 1.89286 A10 1.89275 -0.00002 -0.00013 -0.00026 -0.00038 1.89237 A11 1.89314 -0.00008 -0.00008 -0.00040 -0.00047 1.89267 A12 1.85416 -0.00012 0.00048 -0.00129 -0.00085 1.85331 A13 1.85482 -0.00001 -0.00029 0.00085 0.00053 1.85534 A14 1.85496 -0.00002 -0.00031 0.00083 0.00050 1.85546 D1 0.00534 -0.00007 -0.00100 -0.00685 -0.00784 -0.00251 D2 -3.13283 -0.00018 -0.00097 -0.01103 -0.01200 3.13836 D3 3.13627 0.00016 -0.00070 0.00956 0.00886 -3.13805 D4 -0.00190 0.00006 -0.00067 0.00537 0.00470 0.00281 D5 0.00960 -0.00012 -0.00216 -0.01364 -0.01581 -0.00622 D6 -3.13993 0.00005 -0.00193 -0.00144 -0.00337 3.13988 D7 -0.00663 0.00003 0.00320 0.00525 0.00846 0.00182 D8 3.13751 -0.00005 0.00322 0.00214 0.00537 -3.14031 D9 -2.04400 0.00011 0.00392 0.01599 0.01991 -2.02409 D10 2.01873 -0.00003 0.00409 0.01499 0.01907 2.03780 D11 -0.01319 0.00014 0.00400 0.01625 0.02025 0.00706 D12 2.04270 -0.00009 -0.00428 -0.01282 -0.01711 2.02559 D13 -2.01953 0.00002 -0.00443 -0.01207 -0.01649 -2.03602 D14 0.01212 -0.00011 -0.00438 -0.01323 -0.01760 -0.00548 Item Value Threshold Converged? Maximum Force 0.000678 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.019324 0.001800 NO RMS Displacement 0.006144 0.001200 NO Predicted change in Energy=-7.471413D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092467 0.277917 -0.381809 2 6 0 1.437684 0.281148 -0.368195 3 6 0 0.757258 2.455269 -0.131004 4 1 0 -0.681464 -0.453111 -0.472968 5 1 0 2.217203 -0.445851 -0.441750 6 1 0 0.744489 2.922264 0.862175 7 1 0 0.765563 3.136933 -0.991185 8 8 0 -0.405886 1.582465 -0.245627 9 8 0 1.926610 1.587933 -0.218325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345290 0.000000 3 C 2.290352 2.290423 0.000000 4 H 1.068495 2.245195 3.262749 0.000000 5 H 2.245425 1.068451 3.262590 2.898844 0.000000 6 H 2.994195 2.994967 1.097566 3.899885 3.900424 7 H 2.999728 2.999228 1.097564 3.905234 3.904545 8 O 1.403120 2.259911 1.458708 2.066687 3.321614 9 O 2.259856 1.403281 1.458520 3.321559 2.066552 6 7 8 9 6 H 0.000000 7 H 1.865870 0.000000 8 O 2.084622 2.084351 0.000000 9 O 2.084546 2.084405 2.332662 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005792 -0.672555 -0.001709 2 6 0 -1.005779 0.672734 -0.000147 3 6 0 1.183603 -0.000052 -0.001833 4 1 0 -1.739707 -1.449117 -0.000789 5 1 0 -1.739175 1.449726 0.000739 6 1 0 1.758032 -0.000569 -0.937078 7 1 0 1.765508 0.000098 0.928776 8 8 0 0.307547 -1.166387 0.002395 9 8 0 0.307846 1.166275 0.001416 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6793597 8.3721175 4.3914268 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1002038836 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000576 0.000009 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880293537370E-01 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9942 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 -0.000232955 0.000130994 -0.000338256 2 6 0.000257596 0.000225720 0.000067615 3 6 -0.000057684 -0.000070378 -0.000132699 4 1 -0.000029929 0.000128690 0.000105425 5 1 0.000012190 0.000103057 0.000064193 6 1 0.000016215 -0.000071950 0.000013005 7 1 -0.000004545 -0.000094124 -0.000018264 8 8 -0.000116870 -0.000149937 0.000200856 9 8 0.000155983 -0.000202072 0.000038126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338256 RMS 0.000140764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300569 RMS 0.000112518 Search for a local minimum. Step number 10 out of a maximum of 47 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 4 5 7 6 8 9 10 DE= -3.27D-06 DEPred=-7.47D-06 R= 4.38D-01 Trust test= 4.38D-01 RLast= 5.21D-02 DXMaxT set to 7.14D-01 ITU= 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00404 0.00553 0.02358 0.02621 0.07350 Eigenvalues --- 0.08325 0.11072 0.11986 0.12865 0.15906 Eigenvalues --- 0.22504 0.24466 0.28494 0.29221 0.30060 Eigenvalues --- 0.30728 0.31559 0.31659 0.31708 0.42433 Eigenvalues --- 0.68011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.01913466D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63982 0.36018 Iteration 1 RMS(Cart)= 0.00234128 RMS(Int)= 0.00000701 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54223 0.00030 0.00052 -0.00010 0.00041 2.54264 R2 2.01916 -0.00008 -0.00009 -0.00018 -0.00027 2.01889 R3 2.65151 -0.00023 -0.00008 -0.00046 -0.00054 2.65097 R4 2.01908 -0.00007 -0.00007 -0.00018 -0.00025 2.01883 R5 2.65182 -0.00028 -0.00001 -0.00064 -0.00066 2.65116 R6 2.07410 -0.00002 0.00003 -0.00010 -0.00008 2.07402 R7 2.07410 -0.00004 0.00015 -0.00023 -0.00008 2.07401 R8 2.75656 -0.00002 0.00007 -0.00013 -0.00005 2.75651 R9 2.75620 0.00003 0.00002 0.00005 0.00008 2.75628 A1 2.38443 0.00010 0.00010 0.00073 0.00084 2.38527 A2 1.93044 0.00004 0.00004 0.00008 0.00013 1.93057 A3 1.96830 -0.00014 -0.00015 -0.00081 -0.00096 1.96735 A4 2.38504 0.00006 0.00027 0.00039 0.00066 2.38570 A5 1.93020 0.00007 0.00000 0.00023 0.00023 1.93043 A6 1.96794 -0.00012 -0.00027 -0.00062 -0.00089 1.96705 A7 2.03199 0.00008 -0.00019 0.00092 0.00073 2.03271 A8 1.89274 -0.00007 -0.00023 -0.00018 -0.00041 1.89233 A9 1.89286 -0.00012 -0.00014 -0.00026 -0.00041 1.89245 A10 1.89237 -0.00006 0.00014 -0.00028 -0.00015 1.89222 A11 1.89267 -0.00004 0.00017 -0.00044 -0.00028 1.89239 A12 1.85331 0.00022 0.00030 0.00020 0.00052 1.85383 A13 1.85534 -0.00016 -0.00019 -0.00023 -0.00040 1.85494 A14 1.85546 -0.00017 -0.00018 -0.00028 -0.00045 1.85500 D1 -0.00251 0.00005 0.00282 -0.00100 0.00183 -0.00068 D2 3.13836 0.00007 0.00432 -0.00147 0.00286 3.14121 D3 -3.13805 -0.00009 -0.00319 -0.00040 -0.00359 3.14154 D4 0.00281 -0.00008 -0.00169 -0.00087 -0.00256 0.00025 D5 -0.00622 0.00010 0.00570 0.00055 0.00624 0.00002 D6 3.13988 -0.00001 0.00121 0.00099 0.00221 -3.14110 D7 0.00182 0.00002 -0.00305 0.00081 -0.00224 -0.00041 D8 -3.14031 0.00004 -0.00193 0.00046 -0.00147 3.14140 D9 -2.02409 -0.00002 -0.00717 0.00025 -0.00692 -2.03101 D10 2.03780 -0.00004 -0.00687 -0.00059 -0.00745 2.03035 D11 0.00706 -0.00008 -0.00729 -0.00004 -0.00733 -0.00027 D12 2.02559 0.00001 0.00616 -0.00068 0.00548 2.03107 D13 -2.03602 0.00001 0.00594 -0.00001 0.00593 -2.03009 D14 -0.00548 0.00004 0.00634 -0.00045 0.00589 0.00041 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.007682 0.001800 NO RMS Displacement 0.002342 0.001200 NO Predicted change in Energy=-1.975347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092388 0.278315 -0.383504 2 6 0 1.437811 0.281479 -0.368723 3 6 0 0.757226 2.454773 -0.130496 4 1 0 -0.682020 -0.451983 -0.474786 5 1 0 2.217753 -0.444862 -0.442392 6 1 0 0.744991 2.924473 0.861369 7 1 0 0.765104 3.133424 -0.993006 8 8 0 -0.406155 1.581870 -0.241562 9 8 0 1.926824 1.587478 -0.215589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345507 0.000000 3 C 2.289758 2.289794 0.000000 4 H 1.068352 2.245640 3.261778 0.000000 5 H 2.245803 1.068320 3.261641 2.899963 0.000000 6 H 2.996289 2.996422 1.097526 3.901554 3.901441 7 H 2.995945 2.995973 1.097521 3.901008 3.900961 8 O 1.402835 2.259955 1.458681 2.065684 3.321576 9 O 2.259924 1.402932 1.458561 3.321544 2.065548 6 7 8 9 6 H 0.000000 7 H 1.866219 0.000000 8 O 2.084268 2.084188 0.000000 9 O 2.084256 2.084207 2.333130 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005515 -0.672688 -0.000073 2 6 0 -1.005485 0.672819 0.000088 3 6 0 1.183216 -0.000045 0.000116 4 1 0 -1.738692 -1.449751 0.000270 5 1 0 -1.738267 1.450212 0.000119 6 1 0 1.761342 -0.000180 -0.932801 7 1 0 1.760710 -0.000170 0.933418 8 8 0 0.307495 -1.166605 -0.000088 9 8 0 0.307707 1.166526 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850696 8.3686865 4.3919779 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1048567067 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 0.000210 -0.000014 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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(RPM6) = -0.880313293529E-01 A.U. after 10 cycles NFock= 9 Conv=0.49D-08 -V/T= 0.9942 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 0.000001218 -0.000054803 -0.000040359 2 6 0.000016753 0.000025374 0.000023331 3 6 -0.000038537 0.000095910 0.000010919 4 1 -0.000013781 -0.000003939 0.000013348 5 1 0.000002680 -0.000027614 -0.000003548 6 1 0.000004439 -0.000030457 0.000005309 7 1 0.000004476 -0.000013675 -0.000013481 8 8 -0.000033275 0.000021976 0.000010419 9 8 0.000056026 -0.000012772 -0.000005937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095910 RMS 0.000030106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058122 RMS 0.000016998 Search for a local minimum. Step number 11 out of a maximum of 47 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 4 5 7 6 8 9 10 11 DE= -1.98D-06 DEPred=-1.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-02 DXNew= 1.2000D+00 5.5684D-02 Trust test= 1.00D+00 RLast= 1.86D-02 DXMaxT set to 7.14D-01 ITU= 1 0 1 0 -1 0 1 1 1 1 0 Eigenvalues --- 0.00424 0.00563 0.02349 0.02562 0.07329 Eigenvalues --- 0.07704 0.11067 0.11996 0.13218 0.15782 Eigenvalues --- 0.22450 0.24077 0.28101 0.29222 0.30059 Eigenvalues --- 0.30651 0.31546 0.31659 0.31768 0.43901 Eigenvalues --- 0.70082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.36401026D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95213 0.02556 0.02231 Iteration 1 RMS(Cart)= 0.00026312 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54264 0.00003 0.00001 0.00000 0.00001 2.54265 R2 2.01889 0.00001 0.00001 0.00004 0.00005 2.01894 R3 2.65097 0.00004 0.00002 0.00009 0.00011 2.65108 R4 2.01883 0.00002 0.00001 0.00008 0.00008 2.01892 R5 2.65116 0.00002 0.00003 -0.00001 0.00002 2.65118 R6 2.07402 -0.00001 0.00001 -0.00003 -0.00003 2.07400 R7 2.07401 0.00000 0.00001 -0.00002 -0.00001 2.07401 R8 2.75651 0.00003 0.00001 0.00007 0.00008 2.75659 R9 2.75628 0.00006 0.00000 0.00020 0.00020 2.75648 A1 2.38527 0.00001 -0.00003 0.00011 0.00007 2.38534 A2 1.93057 -0.00001 0.00000 -0.00001 -0.00001 1.93056 A3 1.96735 -0.00001 0.00004 -0.00010 -0.00006 1.96728 A4 2.38570 -0.00002 -0.00002 -0.00013 -0.00015 2.38556 A5 1.93043 0.00001 -0.00001 0.00007 0.00006 1.93049 A6 1.96705 0.00001 0.00003 0.00006 0.00009 1.96714 A7 2.03271 0.00002 -0.00005 0.00037 0.00032 2.03303 A8 1.89233 0.00000 0.00001 -0.00012 -0.00011 1.89222 A9 1.89245 -0.00001 0.00001 -0.00016 -0.00015 1.89230 A10 1.89222 0.00000 0.00002 0.00001 0.00002 1.89224 A11 1.89239 -0.00001 0.00002 -0.00011 -0.00009 1.89231 A12 1.85383 0.00000 -0.00001 -0.00001 -0.00002 1.85381 A13 1.85494 0.00000 0.00001 -0.00001 0.00000 1.85494 A14 1.85500 -0.00001 0.00001 -0.00005 -0.00004 1.85497 D1 -0.00068 0.00001 0.00009 0.00127 0.00136 0.00068 D2 3.14121 0.00001 0.00013 0.00067 0.00080 -3.14117 D3 3.14154 -0.00001 -0.00003 0.00032 0.00029 -3.14135 D4 0.00025 -0.00001 0.00002 -0.00028 -0.00027 -0.00002 D5 0.00002 0.00001 0.00005 -0.00011 -0.00005 -0.00003 D6 -3.14110 0.00000 -0.00003 -0.00082 -0.00085 3.14124 D7 -0.00041 0.00000 -0.00008 0.00055 0.00047 0.00006 D8 3.14140 0.00000 -0.00005 0.00010 0.00005 3.14145 D9 -2.03101 0.00002 -0.00011 0.00068 0.00057 -2.03044 D10 2.03035 -0.00001 -0.00007 0.00030 0.00023 2.03058 D11 -0.00027 0.00000 -0.00010 0.00043 0.00033 0.00006 D12 2.03107 -0.00001 0.00012 -0.00081 -0.00069 2.03038 D13 -2.03009 0.00000 0.00008 -0.00054 -0.00046 -2.03055 D14 0.00041 0.00000 0.00011 -0.00059 -0.00048 -0.00007 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000821 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-3.992334D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4028 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4586 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 136.6657 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6136 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7207 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6908 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6055 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7038 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4658 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4224 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4296 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4164 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.426 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2168 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2802 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.284 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0389 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -180.0218 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0029 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0142 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0014 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 180.0282 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0237 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9891 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3686 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3304 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0156 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.3718 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3159 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092388 0.278315 -0.383504 2 6 0 1.437811 0.281479 -0.368723 3 6 0 0.757226 2.454773 -0.130496 4 1 0 -0.682020 -0.451983 -0.474786 5 1 0 2.217753 -0.444862 -0.442392 6 1 0 0.744991 2.924473 0.861369 7 1 0 0.765104 3.133424 -0.993006 8 8 0 -0.406155 1.581870 -0.241562 9 8 0 1.926824 1.587478 -0.215589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345507 0.000000 3 C 2.289758 2.289794 0.000000 4 H 1.068352 2.245640 3.261778 0.000000 5 H 2.245803 1.068320 3.261641 2.899963 0.000000 6 H 2.996289 2.996422 1.097526 3.901554 3.901441 7 H 2.995945 2.995973 1.097521 3.901008 3.900961 8 O 1.402835 2.259955 1.458681 2.065684 3.321576 9 O 2.259924 1.402932 1.458561 3.321544 2.065548 6 7 8 9 6 H 0.000000 7 H 1.866219 0.000000 8 O 2.084268 2.084188 0.000000 9 O 2.084256 2.084207 2.333130 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005515 -0.672688 -0.000073 2 6 0 -1.005485 0.672819 0.000088 3 6 0 1.183216 -0.000045 0.000116 4 1 0 -1.738692 -1.449751 0.000270 5 1 0 -1.738267 1.450212 0.000119 6 1 0 1.761342 -0.000180 -0.932801 7 1 0 1.760710 -0.000170 0.933418 8 8 0 0.307495 -1.166605 -0.000088 9 8 0 0.307707 1.166526 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850696 8.3686865 4.3919779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18428 -1.07433 -0.98208 -0.88868 -0.81686 Alpha occ. eigenvalues -- -0.66275 -0.63578 -0.58504 -0.58049 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47086 -0.46541 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06923 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17401 0.18070 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801747 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810748 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810742 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867075 7 H 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867104 0.000000 0.000000 8 O 0.000000 6.393266 0.000000 9 O 0.000000 0.000000 6.393307 Mulliken charges: 1 1 C -0.027978 2 C -0.028034 3 C 0.198253 4 H 0.189252 5 H 0.189258 6 H 0.132925 7 H 0.132896 8 O -0.393266 9 O -0.393307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161275 2 C 0.161225 3 C 0.464073 8 O -0.393266 9 O -0.393307 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3964 Y= -0.0001 Z= 0.0011 Tot= 0.3964 N-N= 1.171048567067D+02 E-N=-1.997917079349D+02 KE=-1.523837904511D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C3H4O2|FP1615|21-Feb-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,0.0923883598,0.2783153011,-0.3835040638|C,1.4378108 756,0.281478596,-0.3687228379|C,0.75722574,2.4547730855,-0.1304960181| H,-0.6820197863,-0.4519832043,-0.4747856403|H,2.2177532435,-0.44486215 27,-0.4423924437|H,0.744990556,2.9244725013,0.8613694342|H,0.765104496 4,3.1334237993,-0.9930062649|O,-0.4061547347,1.581869635,-0.2415615409 |O,1.9268242496,1.5874783589,-0.2155886247||Version=EM64W-G09RevD.01|S tate=1-A|HF=-0.0880313|RMSD=4.895e-009|RMSF=3.011e-005|Dipole=0.000527 3,-0.1549293,-0.0179227|PG=C01 [X(C3H4O2)]||@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:40:56 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0923883598,0.2783153011,-0.3835040638 C,0,1.4378108756,0.281478596,-0.3687228379 C,0,0.75722574,2.4547730855,-0.1304960181 H,0,-0.6820197863,-0.4519832043,-0.4747856403 H,0,2.2177532435,-0.4448621527,-0.4423924437 H,0,0.744990556,2.9244725013,0.8613694342 H,0,0.7651044964,3.1334237993,-0.9930062649 O,0,-0.4061547347,1.581869635,-0.2415615409 O,0,1.9268242496,1.5874783589,-0.2155886247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0684 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4028 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0683 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4586 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 136.6657 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6136 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 112.7207 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.6908 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.6055 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 112.7038 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 116.4658 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 108.4224 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4296 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4164 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 108.426 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 106.2168 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2802 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 106.284 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0389 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 179.9782 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9971 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0142 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0014 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.9718 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -0.0237 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 179.9891 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -116.3686 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 116.3304 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -0.0156 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 116.3718 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.3159 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 0.0236 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 0.092388 0.278315 -0.383504 2 6 0 1.437811 0.281479 -0.368723 3 6 0 0.757226 2.454773 -0.130496 4 1 0 -0.682020 -0.451983 -0.474786 5 1 0 2.217753 -0.444862 -0.442392 6 1 0 0.744991 2.924473 0.861369 7 1 0 0.765104 3.133424 -0.993006 8 8 0 -0.406155 1.581870 -0.241562 9 8 0 1.926824 1.587478 -0.215589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345507 0.000000 3 C 2.289758 2.289794 0.000000 4 H 1.068352 2.245640 3.261778 0.000000 5 H 2.245803 1.068320 3.261641 2.899963 0.000000 6 H 2.996289 2.996422 1.097526 3.901554 3.901441 7 H 2.995945 2.995973 1.097521 3.901008 3.900961 8 O 1.402835 2.259955 1.458681 2.065684 3.321576 9 O 2.259924 1.402932 1.458561 3.321544 2.065548 6 7 8 9 6 H 0.000000 7 H 1.866219 0.000000 8 O 2.084268 2.084188 0.000000 9 O 2.084256 2.084207 2.333130 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005515 -0.672688 -0.000073 2 6 0 -1.005485 0.672819 0.000088 3 6 0 1.183216 -0.000045 0.000116 4 1 0 -1.738692 -1.449751 0.000270 5 1 0 -1.738267 1.450212 0.000119 6 1 0 1.761342 -0.000180 -0.932801 7 1 0 1.760710 -0.000170 0.933418 8 8 0 0.307495 -1.166605 -0.000088 9 8 0 0.307707 1.166526 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850696 8.3686865 4.3919779 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1048567067 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\fp1615_ex2_dioxolePM6.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=888082. 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(RPM6) = -0.880313293531E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.36D-10 Max=4.36D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18428 -1.07433 -0.98208 -0.88868 -0.81686 Alpha occ. eigenvalues -- -0.66275 -0.63578 -0.58504 -0.58049 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47086 -0.46541 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06923 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17401 0.18070 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027978 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028034 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801747 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810748 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810742 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867075 7 H 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 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867104 0.000000 0.000000 8 O 0.000000 6.393266 0.000000 9 O 0.000000 0.000000 6.393307 Mulliken charges: 1 1 C -0.027978 2 C -0.028034 3 C 0.198253 4 H 0.189252 5 H 0.189258 6 H 0.132925 7 H 0.132896 8 O -0.393266 9 O -0.393307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161275 2 C 0.161225 3 C 0.464073 8 O -0.393266 9 O -0.393307 APT charges: 1 1 C 0.081509 2 C 0.081350 3 C 0.360992 4 H 0.236818 5 H 0.236834 6 H 0.094045 7 H 0.093996 8 O -0.592768 9 O -0.592773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318327 2 C 0.318184 3 C 0.549034 8 O -0.592768 9 O -0.592773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3964 Y= -0.0001 Z= 0.0011 Tot= 0.3964 N-N= 1.171048567067D+02 E-N=-1.997917079356D+02 KE=-1.523837904481D+01 Exact polarizability: 32.811 -0.001 47.203 -0.001 0.005 11.149 Approx polarizability: 25.496 0.000 38.698 -0.001 0.003 6.707 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 --- -6.3134 -5.7747 -5.3435 -0.0005 0.0609 0.0620 Low frequencies --- 215.2601 404.6620 695.4100 Diagonal vibrational polarizability: 4.3732747 5.1826728 21.5978961 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 -- 215.2601 404.6620 695.4100 Red. masses -- 2.8367 2.8988 6.8733 Frc consts -- 0.0774 0.2797 1.9584 IR Inten -- 31.2840 0.0000 0.7697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 -0.34 0.00 5 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 0.34 0.00 6 1 0.41 0.00 0.46 0.00 0.06 0.00 0.36 0.00 0.03 7 1 -0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 -0.03 8 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 0.37 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.2952 797.9623 825.9943 Red. masses -- 1.5055 8.3753 1.1867 Frc consts -- 0.5582 3.1421 0.4770 IR Inten -- 0.0003 5.4101 81.1519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 5 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 9 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.4631 987.8811 1023.2103 Red. masses -- 2.3168 1.4896 1.0388 Frc consts -- 1.3042 0.8565 0.6408 IR Inten -- 79.1355 2.8883 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 9 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1046.0784 1047.4060 1121.3373 Red. masses -- 2.1312 6.2551 2.4518 Frc consts -- 1.3740 4.0431 1.8164 IR Inten -- 27.2442 57.7322 2.1303 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.34 -0.01 0.00 0.16 0.01 0.00 2 6 -0.04 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.27 0.01 0.00 -0.02 0.27 0.00 -0.12 0.00 0.00 4 1 -0.45 0.42 0.00 0.40 -0.16 0.00 -0.37 0.53 0.00 5 1 -0.47 -0.43 0.00 -0.34 -0.10 0.00 -0.37 -0.53 0.00 6 1 0.24 -0.01 0.02 -0.02 -0.36 0.00 -0.15 0.00 -0.04 7 1 0.24 -0.01 -0.02 -0.02 -0.35 0.00 -0.15 0.00 0.04 8 8 -0.07 -0.07 0.00 -0.24 -0.06 0.00 -0.04 0.15 0.00 9 8 -0.06 0.06 0.00 0.25 -0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.2812 1197.7297 1284.5801 Red. masses -- 3.2872 1.2764 1.1297 Frc consts -- 2.7026 1.0789 1.0984 IR Inten -- 145.8177 2.6122 3.3447 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 4 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 5 1 0.51 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 9 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.0793 1698.7829 2659.2459 Red. masses -- 1.6736 7.5838 1.0965 Frc consts -- 1.6847 12.8947 4.5685 IR Inten -- 27.2303 18.5004 38.9984 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 5 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 6 1 0.00 0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 7 1 0.00 0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 8 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9230 2770.9026 2784.6823 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4558 4.8662 5.0046 IR Inten -- 32.7625 236.6873 131.3231 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.50 0.00 5 1 -0.02 0.02 0.00 -0.49 0.50 0.00 0.49 -0.51 0.00 6 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 7 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 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 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.79813 215.65406 410.91764 X 0.00036 1.00000 0.00000 Y 1.00000 -0.00036 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41682 0.40163 0.21078 Rotational constants (GHZ): 8.68507 8.36869 4.39198 Zero-point vibrational energy 164589.2 (Joules/Mol) 39.33776 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.71 582.22 1000.54 1141.37 1148.09 (Kelvin) 1188.42 1406.35 1421.34 1472.17 1505.07 1506.98 1613.35 1699.60 1723.26 1848.22 1880.59 2444.17 3826.06 3880.27 3986.71 4006.53 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.674 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.510 Vibration 1 0.645 1.818 1.999 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357904D-16 -16.446233 -37.868852 Total V=0 0.244632D+13 12.388514 28.525608 Vib (Bot) 0.306689D-28 -28.513302 -65.654304 Vib (Bot) 1 0.920714D+00 -0.035875 -0.082606 Vib (Bot) 2 0.438949D+00 -0.357586 -0.823371 Vib (V=0) 0.209626D+01 0.321446 0.740156 Vib (V=0) 1 0.154772D+01 0.189692 0.436782 Vib (V=0) 2 0.116534D+01 0.066452 0.153012 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485762D+05 4.686423 10.790889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001218 -0.000054803 -0.000040360 2 6 0.000016753 0.000025374 0.000023331 3 6 -0.000038538 0.000095909 0.000010918 4 1 -0.000013781 -0.000003939 0.000013348 5 1 0.000002680 -0.000027614 -0.000003548 6 1 0.000004438 -0.000030457 0.000005309 7 1 0.000004477 -0.000013675 -0.000013481 8 8 -0.000033275 0.000021976 0.000010420 9 8 0.000056026 -0.000012772 -0.000005938 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095909 RMS 0.000030106 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058122 RMS 0.000016998 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 --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07576 0.07803 0.08288 0.08824 0.09278 Eigenvalues --- 0.18560 0.23975 0.25099 0.25627 0.27014 Eigenvalues --- 0.27875 0.30414 0.33122 0.34815 0.43320 Eigenvalues --- 0.69001 Angle between quadratic step and forces= 60.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021625 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54264 0.00003 0.00000 0.00002 0.00002 2.54266 R2 2.01889 0.00001 0.00000 0.00002 0.00002 2.01892 R3 2.65097 0.00004 0.00000 0.00014 0.00014 2.65111 R4 2.01883 0.00002 0.00000 0.00008 0.00008 2.01892 R5 2.65116 0.00002 0.00000 -0.00005 -0.00005 2.65111 R6 2.07402 -0.00001 0.00000 -0.00005 -0.00005 2.07398 R7 2.07401 0.00000 0.00000 -0.00004 -0.00004 2.07398 R8 2.75651 0.00003 0.00000 0.00004 0.00004 2.75655 R9 2.75628 0.00006 0.00000 0.00027 0.00027 2.75655 A1 2.38527 0.00001 0.00000 0.00015 0.00015 2.38541 A2 1.93057 -0.00001 0.00000 -0.00004 -0.00004 1.93053 A3 1.96735 -0.00001 0.00000 -0.00010 -0.00010 1.96725 A4 2.38570 -0.00002 0.00000 -0.00029 -0.00029 2.38541 A5 1.93043 0.00001 0.00000 0.00010 0.00010 1.93053 A6 1.96705 0.00001 0.00000 0.00019 0.00019 1.96725 A7 2.03271 0.00002 0.00000 0.00048 0.00048 2.03320 A8 1.89233 0.00000 0.00000 -0.00010 -0.00010 1.89223 A9 1.89245 -0.00001 0.00000 -0.00023 -0.00023 1.89223 A10 1.89222 0.00000 0.00000 0.00000 0.00000 1.89223 A11 1.89239 -0.00001 0.00000 -0.00016 -0.00016 1.89223 A12 1.85383 0.00000 0.00000 -0.00004 -0.00004 1.85380 A13 1.85494 0.00000 0.00000 0.00002 0.00002 1.85496 A14 1.85500 -0.00001 0.00000 -0.00004 -0.00004 1.85496 D1 -0.00068 0.00001 0.00000 0.00068 0.00068 0.00000 D2 3.14121 0.00001 0.00000 0.00038 0.00038 3.14159 D3 3.14154 -0.00001 0.00000 0.00005 0.00005 3.14159 D4 0.00025 -0.00001 0.00000 -0.00025 -0.00025 0.00000 D5 0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00000 D6 -3.14110 0.00000 0.00000 -0.00049 -0.00049 -3.14159 D7 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D8 3.14140 0.00000 0.00000 0.00019 0.00019 3.14159 D9 -2.03101 0.00002 0.00000 0.00060 0.00060 -2.03041 D10 2.03035 -0.00001 0.00000 0.00006 0.00006 2.03041 D11 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D12 2.03107 -0.00001 0.00000 -0.00066 -0.00066 2.03041 D13 -2.03009 0.00000 0.00000 -0.00032 -0.00032 -2.03041 D14 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-4.298598D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4028 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0683 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4586 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 136.6657 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6136 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7207 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6908 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6055 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7038 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4658 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4224 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4296 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4164 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.426 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2168 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2802 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.284 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0389 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) 179.9782 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9971 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0142 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0014 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) -179.9718 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) -0.0237 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 179.9891 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3686 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3304 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) -0.0156 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.3718 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3159 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) 0.0236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C3H4O2|FP1615|21-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,0.0923883598,0.2783153011,-0.3835040638|C,1.43 78108756,0.281478596,-0.3687228379|C,0.75722574,2.4547730855,-0.130496 0181|H,-0.6820197863,-0.4519832043,-0.4747856403|H,2.2177532435,-0.444 8621527,-0.4423924437|H,0.744990556,2.9244725013,0.8613694342|H,0.7651 044964,3.1334237993,-0.9930062649|O,-0.4061547347,1.581869635,-0.24156 15409|O,1.9268242496,1.5874783589,-0.2155886247||Version=EM64W-G09RevD .01|State=1-A|HF=-0.0880313|RMSD=7.919e-010|RMSF=3.011e-005|ZeroPoint= 0.0626887|Thermal=0.0669653|Dipole=0.0005273,-0.1549293,-0.0179227|Dip oleDeriv=0.0213149,-0.5181372,-0.0570235,-0.7775585,0.3453568,0.044989 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THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 21 21:40:59 2018.