Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9828. 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 02-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxol e_Optimisation_PM6.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 -1.89907 2.93636 2.44015 H -1.68858 3.23056 3.46586 C -2.64653 1.8914 1.99617 H -3.17815 1.1481 2.58857 O -2.64645 1.89139 0.52439 O -1.35192 3.70198 1.26026 C -1.89899 2.93634 0.08034 H -0.96429 3.13286 -0.40197 H -2.68452 2.94771 -0.6461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0876 estimate D2E/DX2 ! ! R2 R(1,3) 1.3593 estimate D2E/DX2 ! ! R3 R(1,6) 1.5092 estimate D2E/DX2 ! ! R4 R(3,4) 1.0891 estimate D2E/DX2 ! ! R5 R(3,5) 1.4718 estimate D2E/DX2 ! ! R6 R(5,7) 1.3593 estimate D2E/DX2 ! ! R7 R(6,7) 1.5092 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 128.4902 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.9991 estimate D2E/DX2 ! ! A3 A(3,1,6) 109.5107 estimate D2E/DX2 ! ! A4 A(1,3,4) 127.9829 estimate D2E/DX2 ! ! A5 A(1,3,5) 109.0622 estimate D2E/DX2 ! ! A6 A(4,3,5) 122.9549 estimate D2E/DX2 ! ! A7 A(3,5,7) 109.0681 estimate D2E/DX2 ! ! A8 A(1,6,7) 102.853 estimate D2E/DX2 ! ! A9 A(5,7,6) 109.5061 estimate D2E/DX2 ! ! A10 A(5,7,8) 140.2441 estimate D2E/DX2 ! ! A11 A(5,7,9) 79.9948 estimate D2E/DX2 ! ! A12 A(6,7,8) 86.7085 estimate D2E/DX2 ! ! A13 A(6,7,9) 142.3267 estimate D2E/DX2 ! ! A14 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0018 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9949 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -179.9872 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0197 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 179.9851 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -0.0284 estimate D2E/DX2 ! ! D7 D(1,3,5,7) -0.0017 estimate D2E/DX2 ! ! D8 D(4,3,5,7) -179.9952 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -0.017 estimate D2E/DX2 ! ! D10 D(3,5,7,8) 109.2876 estimate D2E/DX2 ! ! D11 D(3,5,7,9) -142.2189 estimate D2E/DX2 ! ! D12 D(1,6,7,5) 0.0273 estimate D2E/DX2 ! ! D13 D(1,6,7,8) -142.7757 estimate D2E/DX2 ! ! D14 D(1,6,7,9) 99.071 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 -1.899066 2.936360 2.440148 2 1 0 -1.688580 3.230564 3.465862 3 6 0 -2.646535 1.891399 1.996168 4 1 0 -3.178152 1.148097 2.588572 5 8 0 -2.646455 1.891387 0.524392 6 8 0 -1.351925 3.701976 1.260259 7 6 0 -1.898987 2.936337 0.080338 8 1 0 -0.964290 3.132859 -0.401970 9 1 0 -2.684519 2.947709 -0.646099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 C 1.359328 2.207044 0.000000 4 H 2.203628 2.706498 1.089062 0.000000 5 O 2.306660 3.370929 1.471776 2.257437 0.000000 6 O 1.509195 2.280406 2.344305 3.409079 2.344257 7 C 2.359810 3.404793 2.306757 3.335461 1.359343 8 H 2.998342 3.936276 3.181546 4.217085 2.286718 9 H 3.184648 4.240297 2.845840 3.734350 1.577122 6 7 8 9 6 O 0.000000 7 C 1.509203 0.000000 8 H 1.799211 1.070000 0.000000 9 H 2.445184 1.070000 1.747303 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 1.139185 0.538240 0.013535 2 1 0 2.079578 1.084522 0.027194 3 6 0 0.942258 -0.806348 -0.019269 4 1 0 1.694498 -1.593644 -0.038171 5 8 0 -0.503773 -1.080327 -0.026619 6 8 0 -0.195323 1.242846 0.030535 7 6 0 -1.179340 0.098916 0.001788 8 1 0 -1.783987 0.715954 -0.629534 9 1 0 -1.809944 -0.491838 0.632858 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4477530 8.0902795 4.1894869 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 116.2516329849 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) = 0.456565264051E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0003 ********************************************************************** 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 -- -1.17336 -1.05335 -0.98677 -0.88820 -0.79569 Alpha occ. eigenvalues -- -0.66431 -0.63073 -0.58018 -0.56159 -0.51728 Alpha occ. eigenvalues -- -0.48749 -0.44805 -0.42532 -0.32379 Alpha virt. eigenvalues -- 0.01789 0.02597 0.06226 0.09821 0.12571 Alpha virt. eigenvalues -- 0.16211 0.18649 0.18805 0.19118 0.19499 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.013216 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.815722 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.035923 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.812398 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.376026 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.400934 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.814999 0.000000 0.000000 8 H 0.000000 0.870830 0.000000 9 H 0.000000 0.000000 0.859952 Mulliken charges: 1 1 C -0.013216 2 H 0.184278 3 C -0.035923 4 H 0.187602 5 O -0.376026 6 O -0.400934 7 C 0.185001 8 H 0.129170 9 H 0.140048 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.171062 3 C 0.151678 5 O -0.376026 6 O -0.400934 7 C 0.454220 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8109 Y= -0.5676 Z= -0.0221 Tot= 0.9900 N-N= 1.162516329849D+02 E-N=-1.983242821085D+02 KE=-1.509769071862D+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 -0.000249838 0.009069944 -0.046392398 2 1 0.004345712 0.008637109 -0.017884001 3 6 0.025674085 0.016083556 -0.015062188 4 1 0.002435286 0.002150917 -0.020474938 5 8 -0.014989563 -0.083051223 0.103755666 6 8 -0.058289365 -0.036115460 0.051471602 7 6 0.039248446 0.048037113 0.004814426 8 1 0.023209375 -0.032712364 -0.019346867 9 1 -0.021384137 0.067900407 -0.040881302 ------------------------------------------------------------------- Cartesian Forces: Max 0.103755666 RMS 0.039466071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080744069 RMS 0.029635282 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 --- 0.00845 0.01602 0.01822 0.02190 0.05777 Eigenvalues --- 0.07554 0.10552 0.11175 0.16000 0.16000 Eigenvalues --- 0.21599 0.22529 0.30477 0.30805 0.34833 Eigenvalues --- 0.34921 0.35087 0.37230 0.37230 0.48419 Eigenvalues --- 0.52677 RFO step: Lambda=-1.01009411D-01 EMin= 8.45449521D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.570 Iteration 1 RMS(Cart)= 0.07363971 RMS(Int)= 0.00565999 Iteration 2 RMS(Cart)= 0.00502447 RMS(Int)= 0.00184375 Iteration 3 RMS(Cart)= 0.00003376 RMS(Int)= 0.00184349 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00184349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 -0.01369 0.00000 -0.01727 -0.01727 2.03806 R2 2.56876 -0.02321 0.00000 -0.02430 -0.02444 2.54432 R3 2.85197 -0.06479 0.00000 -0.09280 -0.09270 2.75926 R4 2.05803 -0.01379 0.00000 -0.01747 -0.01747 2.04056 R5 2.78125 -0.04681 0.00000 -0.05806 -0.05825 2.72300 R6 2.56879 0.08074 0.00000 0.07643 0.07644 2.64523 R7 2.85198 -0.01730 0.00000 -0.02066 -0.02045 2.83153 R8 2.02201 0.02299 0.00000 0.02769 0.02769 2.04970 R9 2.02201 0.04418 0.00000 0.05322 0.05322 2.07523 A1 2.24258 0.00908 0.00000 0.02848 0.02839 2.27097 A2 2.12929 -0.02167 0.00000 -0.03869 -0.03873 2.09056 A3 1.91132 0.01260 0.00000 0.01022 0.00985 1.92118 A4 2.23372 0.01278 0.00000 0.03275 0.03283 2.26656 A5 1.90349 0.00626 0.00000 0.00400 0.00341 1.90690 A6 2.14597 -0.01904 0.00000 -0.03675 -0.03663 2.10934 A7 1.90360 -0.00396 0.00000 0.00213 0.00159 1.90519 A8 1.79512 0.02348 0.00000 0.03517 0.03531 1.83043 A9 1.91124 -0.03837 0.00000 -0.05149 -0.05145 1.85979 A10 2.44772 -0.03548 0.00000 -0.10816 -0.10731 2.34041 A11 1.39617 0.06390 0.00000 0.15616 0.16218 1.55835 A12 1.51335 0.03950 0.00000 0.06798 0.06528 1.57863 A13 2.48407 -0.04782 0.00000 -0.12928 -0.12983 2.35424 A14 1.91063 -0.01363 0.00000 -0.02134 -0.01677 1.89386 D1 -0.00003 0.00448 0.00000 0.01560 0.01611 0.01608 D2 -3.14150 -0.00337 0.00000 -0.01482 -0.01438 3.12730 D3 -3.14137 -0.00509 0.00000 -0.01864 -0.01825 3.12357 D4 0.00034 -0.01294 0.00000 -0.04906 -0.04874 -0.04840 D5 3.14133 0.00380 0.00000 0.01532 0.01640 -3.12546 D6 -0.00050 0.01263 0.00000 0.04693 0.04668 0.04618 D7 -0.00003 0.00799 0.00000 0.03141 0.03110 0.03107 D8 -3.14151 0.00061 0.00000 0.00283 0.00383 -3.13768 D9 -0.00030 0.00045 0.00000 -0.00007 -0.00102 -0.00132 D10 1.90743 -0.01213 0.00000 -0.03890 -0.03383 1.87359 D11 -2.48219 0.03591 0.00000 0.09277 0.08792 -2.39427 D12 0.00048 -0.00765 0.00000 -0.02731 -0.02640 -0.02592 D13 -2.49191 0.02634 0.00000 0.07873 0.07933 -2.41258 D14 1.72912 0.02345 0.00000 0.09954 0.09730 1.82642 Item Value Threshold Converged? Maximum Force 0.080744 0.000450 NO RMS Force 0.029635 0.000300 NO Maximum Displacement 0.320497 0.001800 NO RMS Displacement 0.074673 0.001200 NO Predicted change in Energy=-4.723241D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925519 2.944883 2.426799 2 1 0 -1.710175 3.288034 3.426311 3 6 0 -2.620090 1.869607 2.009503 4 1 0 -3.132157 1.111242 2.582804 5 8 0 -2.645484 1.850011 0.568911 6 8 0 -1.389842 3.671755 1.279318 7 6 0 -1.904964 2.933333 0.081601 8 1 0 -0.939953 3.030516 -0.403977 9 1 0 -2.690324 3.117309 -0.663600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078494 0.000000 3 C 1.346396 2.201642 0.000000 4 H 2.200579 2.733489 1.079817 0.000000 5 O 2.273509 3.332784 1.440949 2.199636 0.000000 6 O 1.460140 2.204413 2.300960 3.360203 2.323804 7 C 2.345317 3.369101 2.315108 3.328969 1.399795 8 H 2.998661 3.915439 3.161558 4.172557 2.291056 9 H 3.188295 4.209182 2.950791 3.841700 1.768371 6 7 8 9 6 O 0.000000 7 C 1.498380 0.000000 8 H 1.856628 1.084655 0.000000 9 H 2.402830 1.098163 1.771648 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 1.090251 0.586025 0.030474 2 1 0 1.972896 1.205253 0.055872 3 6 0 0.971909 -0.753840 -0.029020 4 1 0 1.736621 -1.515882 -0.051627 5 8 0 -0.424729 -1.108360 -0.021839 6 8 0 -0.231132 1.207077 0.014730 7 6 0 -1.195170 0.060058 0.003589 8 1 0 -1.811305 0.573900 -0.726357 9 1 0 -1.853268 -0.406468 0.748721 --------------------------------------------------------------------- Rotational constants (GHZ): 8.5345567 8.2208898 4.2672489 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 116.5142693719 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 0.004734 0.001337 -0.022434 Ang= 2.63 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) = -0.414858759042E-01 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 0.9973 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 0.006527110 0.011694071 -0.026732607 2 1 0.003815408 0.007421216 -0.011377536 3 6 0.010751383 0.007354580 -0.013671380 4 1 0.000636217 -0.000516719 -0.015368455 5 8 -0.002679079 -0.047915652 0.048441421 6 8 -0.041181175 -0.016300851 0.029130506 7 6 0.015672872 0.026196958 0.004636932 8 1 0.010751704 -0.030055328 -0.011536108 9 1 -0.004294439 0.042121725 -0.003522773 ------------------------------------------------------------------- Cartesian Forces: Max 0.048441421 RMS 0.021990642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043536122 RMS 0.017614793 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= -4.61D-02 DEPred=-4.72D-02 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 3.51D-01 DXNew= 5.0454D-01 1.0519D+00 Trust test= 9.75D-01 RLast= 3.51D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.506 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.67501. Iteration 1 RMS(Cart)= 0.11832276 RMS(Int)= 0.01862912 Iteration 2 RMS(Cart)= 0.01910818 RMS(Int)= 0.00622316 Iteration 3 RMS(Cart)= 0.00051821 RMS(Int)= 0.00620380 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00620380 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00620380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03806 -0.00742 -0.02893 0.00000 -0.02893 2.00913 R2 2.54432 -0.00233 -0.04093 0.00000 -0.04189 2.50243 R3 2.75926 -0.04354 -0.15527 0.00000 -0.15506 2.60420 R4 2.04056 -0.00810 -0.02926 0.00000 -0.02926 2.01130 R5 2.72300 -0.03049 -0.09758 0.00000 -0.09868 2.62432 R6 2.64523 0.03541 0.12805 0.00000 0.12841 2.77364 R7 2.83153 -0.01372 -0.03426 0.00000 -0.03293 2.79860 R8 2.04970 0.01204 0.04639 0.00000 0.04639 2.09609 R9 2.07523 0.01252 0.08914 0.00000 0.08914 2.16437 A1 2.27097 0.00957 0.04756 0.00000 0.04714 2.31811 A2 2.09056 -0.01472 -0.06487 0.00000 -0.06482 2.02574 A3 1.92118 0.00497 0.01651 0.00000 0.01492 1.93610 A4 2.26656 0.01103 0.05500 0.00000 0.05532 2.32188 A5 1.90690 0.00441 0.00571 0.00000 0.00295 1.90985 A6 2.10934 -0.01560 -0.06136 0.00000 -0.06054 2.04880 A7 1.90519 -0.00817 0.00267 0.00000 0.00093 1.90612 A8 1.83043 0.01003 0.05914 0.00000 0.06052 1.89095 A9 1.85979 -0.01171 -0.08618 0.00000 -0.08696 1.77284 A10 2.34041 -0.03087 -0.17975 0.00000 -0.17270 2.16771 A11 1.55835 0.03384 0.27165 0.00000 0.28915 1.84750 A12 1.57863 0.02491 0.10934 0.00000 0.09901 1.67764 A13 2.35424 -0.03649 -0.21747 0.00000 -0.21576 2.13848 A14 1.89386 0.00041 -0.02810 0.00000 -0.01150 1.88236 D1 0.01608 0.00348 0.02698 0.00000 0.02933 0.04540 D2 3.12730 -0.00307 -0.02409 0.00000 -0.02290 3.10440 D3 3.12357 -0.00304 -0.03057 0.00000 -0.02879 3.09478 D4 -0.04840 -0.00959 -0.08164 0.00000 -0.08101 -0.12941 D5 -3.12546 0.00255 0.02746 0.00000 0.03181 -3.09364 D6 0.04618 0.00780 0.07818 0.00000 0.07703 0.12322 D7 0.03107 0.00716 0.05209 0.00000 0.05220 0.08326 D8 -3.13768 0.00180 0.00641 0.00000 0.01138 -3.12630 D9 -0.00132 -0.00246 -0.00171 0.00000 -0.00713 -0.00845 D10 1.87359 0.00346 -0.05667 0.00000 -0.03700 1.83660 D11 -2.39427 0.02637 0.14726 0.00000 0.13512 -2.25915 D12 -0.02592 -0.00303 -0.04422 0.00000 -0.03973 -0.06565 D13 -2.41258 0.02354 0.13288 0.00000 0.13385 -2.27872 D14 1.82642 0.01388 0.16298 0.00000 0.15826 1.98468 Item Value Threshold Converged? Maximum Force 0.043536 0.000450 NO RMS Force 0.017615 0.000300 NO Maximum Displacement 0.550665 0.001800 NO RMS Displacement 0.128420 0.001200 NO Predicted change in Energy=-2.683081D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.971283 2.955332 2.397067 2 1 0 -1.750098 3.380886 3.345929 3 6 0 -2.575250 1.834857 2.031900 4 1 0 -3.045575 1.051886 2.578300 5 8 0 -2.646823 1.779180 0.646135 6 8 0 -1.464431 3.620850 1.301941 7 6 0 -1.926992 2.925621 0.078862 8 1 0 -0.930415 2.859369 -0.403603 9 1 0 -2.647639 3.408708 -0.668861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063184 0.000000 3 C 1.324231 2.190378 0.000000 4 H 2.193184 2.773402 1.064332 0.000000 5 O 2.214825 3.264731 1.388729 2.102670 0.000000 6 O 1.378084 2.077758 2.226327 3.275467 2.284706 7 C 2.318818 3.303375 2.329026 3.318027 1.467747 8 H 2.989376 3.873352 3.112360 4.078314 2.283597 9 H 3.172210 4.113988 3.126716 4.031998 2.093938 6 7 8 9 6 O 0.000000 7 C 1.480955 0.000000 8 H 1.942655 1.109202 0.000000 9 H 2.308472 1.145336 1.822360 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 0.975438 0.694883 0.051266 2 1 0 1.719031 1.453818 0.089308 3 6 0 1.040000 -0.624735 -0.038328 4 1 0 1.852151 -1.312195 -0.063056 5 8 0 -0.243652 -1.153454 -0.002788 6 8 0 -0.330573 1.129560 -0.015840 7 6 0 -1.218035 -0.055830 0.006271 8 1 0 -1.832214 0.239884 -0.868751 9 1 0 -1.929585 -0.276265 0.876271 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7446390 8.4119130 4.4071105 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 117.1364100859 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998326 0.011925 0.003530 -0.056479 Ang= 6.63 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) = -0.707669162529E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9954 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 0.012403010 0.016266143 0.019067770 2 1 0.003061501 0.006741749 0.001563039 3 6 -0.012897811 -0.016315035 -0.001342879 4 1 -0.002529818 -0.005702885 -0.005508959 5 8 0.004704858 -0.010446000 -0.030202491 6 8 -0.006363541 0.024687769 -0.016793789 7 6 -0.000685566 0.008052354 0.007499633 8 1 -0.006734146 -0.021883689 -0.001914590 9 1 0.009041513 -0.001400405 0.027632264 ------------------------------------------------------------------- Cartesian Forces: Max 0.030202491 RMS 0.013354222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038431619 RMS 0.011962916 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00811 0.01700 0.01931 0.02293 0.07668 Eigenvalues --- 0.08858 0.09942 0.11289 0.15679 0.15962 Eigenvalues --- 0.22460 0.23915 0.30372 0.31800 0.34913 Eigenvalues --- 0.35047 0.35649 0.37141 0.37906 0.47603 Eigenvalues --- 0.54337 RFO step: Lambda=-2.32637247D-02 EMin= 8.11038504D-03 Quartic linear search produced a step of 0.03173. Iteration 1 RMS(Cart)= 0.08863231 RMS(Int)= 0.00672532 Iteration 2 RMS(Cart)= 0.00592043 RMS(Int)= 0.00304388 Iteration 3 RMS(Cart)= 0.00002827 RMS(Int)= 0.00304373 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00304373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00913 0.00473 -0.00092 0.00899 0.00807 2.01720 R2 2.50243 0.03843 -0.00133 0.06943 0.06812 2.57055 R3 2.60420 0.00941 -0.00492 0.01362 0.00880 2.61300 R4 2.01130 0.00249 -0.00093 0.00298 0.00206 2.01335 R5 2.62432 0.00792 -0.00313 0.01027 0.00735 2.63167 R6 2.77364 -0.01098 0.00407 -0.00871 -0.00478 2.76886 R7 2.79860 -0.00348 -0.00104 -0.02106 -0.02227 2.77633 R8 2.09609 -0.00391 0.00147 -0.00407 -0.00260 2.09349 R9 2.16437 -0.02432 0.00283 -0.05046 -0.04763 2.11674 A1 2.31811 0.00913 0.00150 0.04340 0.04501 2.36312 A2 2.02574 -0.00276 -0.00206 -0.03491 -0.03689 1.98885 A3 1.93610 -0.00640 0.00047 -0.00673 -0.00666 1.92944 A4 2.32188 0.00711 0.00176 0.04016 0.04207 2.36395 A5 1.90985 0.00138 0.00009 0.02052 0.02051 1.93037 A6 2.04880 -0.00865 -0.00192 -0.06055 -0.06244 1.98636 A7 1.90612 -0.01098 0.00003 -0.05367 -0.05474 1.85138 A8 1.89095 -0.00920 0.00192 -0.03309 -0.03237 1.85858 A9 1.77284 0.02493 -0.00276 0.07578 0.07454 1.84737 A10 2.16771 -0.02160 -0.00548 -0.16394 -0.17338 1.99433 A11 1.84750 -0.00598 0.00918 0.00908 0.02081 1.86832 A12 1.67764 0.00915 0.00314 0.13931 0.15180 1.82944 A13 2.13848 -0.02061 -0.00685 -0.15909 -0.16486 1.97362 A14 1.88236 0.01062 -0.00036 0.06530 0.06829 1.95065 D1 0.04540 0.00086 0.00093 -0.01462 -0.01481 0.03059 D2 3.10440 -0.00224 -0.00073 -0.01578 -0.01581 3.08858 D3 3.09478 0.00015 -0.00091 0.00781 0.00710 3.10188 D4 -0.12941 -0.00295 -0.00257 0.00665 0.00610 -0.12331 D5 -3.09364 -0.00054 0.00101 -0.01880 -0.01835 -3.11200 D6 0.12322 -0.00070 0.00244 -0.04141 -0.03962 0.08360 D7 0.08326 0.00420 0.00166 0.02530 0.02430 0.10756 D8 -3.12630 0.00241 0.00036 0.02903 0.02819 -3.09811 D9 -0.00845 -0.00391 -0.00023 -0.04510 -0.04512 -0.05357 D10 1.83660 0.01806 -0.00117 0.12414 0.11365 1.95025 D11 -2.25915 0.00952 0.00429 0.09324 0.09580 -2.16335 D12 -0.06565 0.00174 -0.00126 0.04928 0.04947 -0.01618 D13 -2.27872 0.01441 0.00425 0.15455 0.14838 -2.13035 D14 1.98468 0.00287 0.00502 0.03426 0.03917 2.02385 Item Value Threshold Converged? Maximum Force 0.038432 0.000450 NO RMS Force 0.011963 0.000300 NO Maximum Displacement 0.324856 0.001800 NO RMS Displacement 0.088454 0.001200 NO Predicted change in Energy=-1.304865D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.978195 2.990355 2.396110 2 1 0 -1.765217 3.457283 3.332102 3 6 0 -2.558187 1.823524 2.005637 4 1 0 -3.013010 0.998205 2.502732 5 8 0 -2.635851 1.755616 0.616844 6 8 0 -1.498700 3.684451 1.300534 7 6 0 -1.914337 2.926846 0.112367 8 1 0 -0.970290 2.687463 -0.415602 9 1 0 -2.624720 3.492946 -0.543055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067456 0.000000 3 C 1.360277 2.248884 0.000000 4 H 2.247414 2.879567 1.065419 0.000000 5 O 2.263378 3.320588 1.392620 2.067002 0.000000 6 O 1.382740 2.061530 2.254491 3.309732 2.341143 7 C 2.285519 3.266542 2.283930 3.261991 1.465216 8 H 3.002223 3.907662 3.021624 3.942457 2.169879 9 H 3.051112 3.969491 3.047496 3.956175 2.088972 6 7 8 9 6 O 0.000000 7 C 1.469170 0.000000 8 H 2.053857 1.107828 0.000000 9 H 2.168736 1.120130 1.844502 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 1.009748 0.663117 0.034201 2 1 0 1.771708 1.410118 0.063712 3 6 0 0.987252 -0.695074 -0.037676 4 1 0 1.721986 -1.466115 -0.065573 5 8 0 -0.321364 -1.167433 0.023886 6 8 0 -0.274712 1.172960 -0.012623 7 6 0 -1.182375 0.017723 -0.006499 8 1 0 -1.780450 0.122363 -0.933126 9 1 0 -1.832383 -0.025181 0.904731 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7078860 8.3069904 4.3806382 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 116.9811861290 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999558 0.010421 -0.001654 0.027782 Ang= 3.41 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) = -0.851231285169E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-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 -0.005446283 -0.020705894 0.003835933 2 1 0.000364739 0.000588134 0.000134741 3 6 0.001114586 0.015242033 0.010372377 4 1 -0.000502791 -0.001240534 -0.000278174 5 8 0.010246698 0.003172148 -0.009472719 6 8 -0.004466632 0.006853254 -0.014638463 7 6 -0.000635060 0.005383408 -0.006381180 8 1 -0.005795750 -0.007030691 0.004066484 9 1 0.005120493 -0.002261859 0.012361001 ------------------------------------------------------------------- Cartesian Forces: Max 0.020705894 RMS 0.007832525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013486317 RMS 0.004763885 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= -1.44D-02 DEPred=-1.30D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.08D-01 DXNew= 8.4853D-01 1.2227D+00 Trust test= 1.10D+00 RLast= 4.08D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00813 0.01707 0.01964 0.02326 0.07418 Eigenvalues --- 0.07947 0.10244 0.11656 0.15876 0.15974 Eigenvalues --- 0.22539 0.24505 0.30209 0.31262 0.34849 Eigenvalues --- 0.34976 0.35125 0.35996 0.37260 0.47233 Eigenvalues --- 0.63299 RFO step: Lambda=-4.33463666D-03 EMin= 8.12877579D-03 Quartic linear search produced a step of 0.26360. Iteration 1 RMS(Cart)= 0.04151399 RMS(Int)= 0.00229449 Iteration 2 RMS(Cart)= 0.00178676 RMS(Int)= 0.00143585 Iteration 3 RMS(Cart)= 0.00000324 RMS(Int)= 0.00143584 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01720 0.00045 0.00213 -0.00077 0.00136 2.01856 R2 2.57055 -0.01349 0.01796 -0.04173 -0.02407 2.54648 R3 2.61300 0.01088 0.00232 0.03497 0.03692 2.64993 R4 2.01335 0.00105 0.00054 0.00211 0.00265 2.01600 R5 2.63167 0.00560 0.00194 0.01343 0.01551 2.64718 R6 2.76886 -0.00855 -0.00126 -0.01420 -0.01510 2.75375 R7 2.77633 -0.00717 -0.00587 -0.02621 -0.03195 2.74438 R8 2.09349 -0.00536 -0.00068 -0.01541 -0.01610 2.07740 R9 2.11674 -0.01162 -0.01256 -0.02882 -0.04137 2.07536 A1 2.36312 0.00062 0.01187 -0.00011 0.01165 2.37477 A2 1.98885 -0.00049 -0.00972 -0.00155 -0.01134 1.97751 A3 1.92944 -0.00007 -0.00176 0.00606 0.00129 1.93073 A4 2.36395 0.00133 0.01109 0.00627 0.01704 2.38099 A5 1.93037 -0.00084 0.00541 -0.00390 -0.00106 1.92931 A6 1.98636 -0.00042 -0.01646 0.00324 -0.01351 1.97286 A7 1.85138 0.00134 -0.01443 0.01552 -0.00029 1.85109 A8 1.85858 -0.00170 -0.00853 0.00374 -0.00713 1.85145 A9 1.84737 0.00143 0.01965 -0.00570 0.01345 1.86082 A10 1.99433 -0.00713 -0.04570 -0.05717 -0.10355 1.89078 A11 1.86832 0.00071 0.00549 0.01586 0.02257 1.89089 A12 1.82944 0.00439 0.04002 0.03159 0.07528 1.90472 A13 1.97362 -0.00534 -0.04346 -0.04011 -0.08295 1.89068 A14 1.95065 0.00535 0.01800 0.04918 0.06903 2.01968 D1 0.03059 -0.00060 -0.00390 -0.04614 -0.05101 -0.02041 D2 3.08858 0.00048 -0.00417 0.04712 0.04275 3.13133 D3 3.10188 0.00056 0.00187 0.04069 0.04182 -3.13949 D4 -0.12331 0.00164 0.00161 0.13395 0.13557 0.01226 D5 -3.11200 -0.00024 -0.00484 -0.04527 -0.05164 3.11955 D6 0.08360 -0.00117 -0.01044 -0.11195 -0.12265 -0.03906 D7 0.10756 -0.00074 0.00641 -0.09294 -0.08774 0.01983 D8 -3.09811 0.00019 0.00743 -0.02120 -0.01605 -3.11416 D9 -0.05357 0.00022 -0.01189 0.02317 0.01087 -0.04270 D10 1.95025 0.00273 0.02996 0.02816 0.05498 2.00522 D11 -2.16335 0.00533 0.02525 0.06477 0.08908 -2.07428 D12 -0.01618 0.00087 0.01304 0.05286 0.06575 0.04956 D13 -2.13035 0.00620 0.03911 0.10554 0.14124 -1.98911 D14 2.02385 -0.00023 0.01033 0.04709 0.05744 2.08129 Item Value Threshold Converged? Maximum Force 0.013486 0.000450 NO RMS Force 0.004764 0.000300 NO Maximum Displacement 0.120969 0.001800 NO RMS Displacement 0.041444 0.001200 NO Predicted change in Energy=-3.230250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967708 2.979599 2.392935 2 1 0 -1.744920 3.451924 3.324748 3 6 0 -2.568878 1.838468 2.002698 4 1 0 -3.019860 0.999267 2.482767 5 8 0 -2.586967 1.745518 0.605076 6 8 0 -1.560276 3.728846 1.279824 7 6 0 -1.907452 2.936991 0.112989 8 1 0 -0.985453 2.623448 -0.397002 9 1 0 -2.616994 3.512628 -0.496365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068176 0.000000 3 C 1.347542 2.242757 0.000000 4 H 2.244283 2.889624 1.066822 0.000000 5 O 2.258955 3.319259 1.400826 2.066401 0.000000 6 O 1.402280 2.071833 2.261273 3.320852 2.333018 7 C 2.281140 3.256834 2.283690 3.257004 1.457223 8 H 2.979164 3.887748 2.980267 3.881991 2.083212 9 H 3.008944 3.919834 3.008396 3.918484 2.082487 6 7 8 9 6 O 0.000000 7 C 1.452263 0.000000 8 H 2.089036 1.099310 0.000000 9 H 2.078040 1.098235 1.860764 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 0.993611 0.686964 -0.008564 2 1 0 1.723635 1.466744 -0.011449 3 6 0 1.012976 -0.660417 -0.000915 4 1 0 1.759309 -1.422659 -0.010070 5 8 0 -0.291543 -1.170669 0.012716 6 8 0 -0.325500 1.162099 0.015562 7 6 0 -1.177216 -0.013802 -0.014506 8 1 0 -1.737062 -0.029099 -0.960456 9 1 0 -1.785771 -0.022903 0.899659 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7189590 8.3684983 4.4006067 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 117.1581753230 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.004351 0.000069 -0.015890 Ang= 1.89 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) = -0.879171424936E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-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 -0.002366994 -0.001640237 0.001150052 2 1 0.000480244 0.000530811 -0.000414679 3 6 0.001697508 0.001774713 0.001485013 4 1 -0.000575372 -0.000566432 0.000139005 5 8 0.000005933 -0.001102841 -0.000059108 6 8 0.001974769 0.000529202 0.002640585 7 6 -0.000943850 0.000160626 -0.006083107 8 1 0.000025785 0.000258673 0.000976259 9 1 -0.000298022 0.000055485 0.000165982 ------------------------------------------------------------------- Cartesian Forces: Max 0.006083107 RMS 0.001617506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167757 RMS 0.000881202 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -2.79D-03 DEPred=-3.23D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.4270D+00 1.0555D+00 Trust test= 8.65D-01 RLast= 3.52D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00896 0.01801 0.01976 0.02356 0.07630 Eigenvalues --- 0.07943 0.10226 0.11738 0.15918 0.16011 Eigenvalues --- 0.22619 0.24585 0.30396 0.31350 0.34002 Eigenvalues --- 0.34928 0.35122 0.36185 0.37259 0.47463 Eigenvalues --- 0.61985 RFO step: Lambda=-1.62326281D-04 EMin= 8.96199918D-03 Quartic linear search produced a step of -0.04318. Iteration 1 RMS(Cart)= 0.01079379 RMS(Int)= 0.00013655 Iteration 2 RMS(Cart)= 0.00014254 RMS(Int)= 0.00005547 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01856 -0.00003 -0.00006 0.00022 0.00016 2.01872 R2 2.54648 -0.00134 0.00104 -0.00382 -0.00276 2.54372 R3 2.64993 0.00077 -0.00159 0.00534 0.00373 2.65366 R4 2.01600 0.00075 -0.00011 0.00240 0.00229 2.01829 R5 2.64718 0.00173 -0.00067 0.00600 0.00537 2.65255 R6 2.75375 0.00131 0.00065 0.00120 0.00185 2.75560 R7 2.74438 0.00317 0.00138 0.00842 0.00977 2.75415 R8 2.07740 -0.00051 0.00069 -0.00255 -0.00185 2.07554 R9 2.07536 0.00013 0.00179 -0.00286 -0.00107 2.07429 A1 2.37477 0.00086 -0.00050 0.00627 0.00580 2.38056 A2 1.97751 -0.00079 0.00049 -0.00478 -0.00426 1.97325 A3 1.93073 -0.00006 -0.00006 -0.00126 -0.00136 1.92937 A4 2.38099 0.00001 -0.00074 0.00185 0.00112 2.38211 A5 1.92931 0.00041 0.00005 0.00086 0.00091 1.93022 A6 1.97286 -0.00043 0.00058 -0.00261 -0.00201 1.97084 A7 1.85109 0.00072 0.00001 0.00383 0.00380 1.85489 A8 1.85145 0.00090 0.00031 0.00376 0.00391 1.85536 A9 1.86082 -0.00194 -0.00058 -0.00537 -0.00609 1.85473 A10 1.89078 0.00037 0.00447 -0.00680 -0.00234 1.88844 A11 1.89089 0.00065 -0.00097 0.00342 0.00245 1.89334 A12 1.90472 -0.00045 -0.00325 -0.00366 -0.00694 1.89778 A13 1.89068 0.00066 0.00358 0.00050 0.00408 1.89476 A14 2.01968 0.00049 -0.00298 0.01071 0.00769 2.02737 D1 -0.02041 0.00027 0.00220 0.01122 0.01347 -0.00695 D2 3.13133 0.00013 -0.00185 -0.00149 -0.00325 3.12808 D3 -3.13949 -0.00011 -0.00181 -0.00305 -0.00483 3.13887 D4 0.01226 -0.00025 -0.00585 -0.01575 -0.02155 -0.00930 D5 3.11955 0.00022 0.00223 0.01958 0.02198 3.14153 D6 -0.03906 0.00053 0.00530 0.03050 0.03583 -0.00323 D7 0.01983 -0.00013 0.00379 -0.00583 -0.00206 0.01776 D8 -3.11416 -0.00024 0.00069 -0.01537 -0.01458 -3.12874 D9 -0.04270 0.00052 -0.00047 0.02421 0.02370 -0.01899 D10 2.00522 -0.00085 -0.00237 0.01364 0.01127 2.01650 D11 -2.07428 0.00043 -0.00385 0.02471 0.02089 -2.05338 D12 0.04956 -0.00064 -0.00284 -0.03303 -0.03580 0.01376 D13 -1.98911 0.00020 -0.00610 -0.02028 -0.02635 -2.01546 D14 2.08129 -0.00056 -0.00248 -0.03158 -0.03408 2.04720 Item Value Threshold Converged? Maximum Force 0.003168 0.000450 NO RMS Force 0.000881 0.000300 NO Maximum Displacement 0.036298 0.001800 NO RMS Displacement 0.010770 0.001200 NO Predicted change in Energy=-8.868385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972975 2.980517 2.396388 2 1 0 -1.755963 3.460529 3.325731 3 6 0 -2.565117 1.836801 2.004958 4 1 0 -3.024372 0.999394 2.483004 5 8 0 -2.578130 1.741740 0.604575 6 8 0 -1.541068 3.718193 1.282288 7 6 0 -1.907125 2.937160 0.107513 8 1 0 -0.989265 2.625626 -0.409021 9 1 0 -2.624490 3.516732 -0.487766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068262 0.000000 3 C 1.346081 2.244028 0.000000 4 H 2.244501 2.894173 1.068033 0.000000 5 O 2.260835 3.321880 1.403667 2.068503 0.000000 6 O 1.404254 2.070805 2.260656 3.321713 2.332630 7 C 2.290232 3.263999 2.289987 3.262841 1.458200 8 H 2.993985 3.902981 2.988787 3.892312 2.081615 9 H 3.005052 3.911554 3.006554 3.914380 2.084695 6 7 8 9 6 O 0.000000 7 C 1.457431 0.000000 8 H 2.087753 1.098329 0.000000 9 H 2.085061 1.097668 1.863929 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 1.008382 0.670108 0.000090 2 1 0 1.747756 1.441137 0.005047 3 6 0 1.003792 -0.675958 -0.004113 4 1 0 1.736532 -1.452979 -0.009102 5 8 0 -0.311791 -1.165229 0.007571 6 8 0 -0.304873 1.167385 0.002642 7 6 0 -1.182876 0.004131 -0.004844 8 1 0 -1.752150 -0.002131 -0.944107 9 1 0 -1.774611 0.007033 0.919664 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6741013 8.3727550 4.3900835 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 117.0906760407 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000072 -0.000683 0.008323 Ang= 0.96 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) = -0.880082799527E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 -0.000202519 -0.000640692 -0.000983644 2 1 0.000394480 0.000284805 -0.000365920 3 6 -0.000092539 0.001074372 -0.000397412 4 1 -0.000134219 -0.000184917 -0.000256301 5 8 0.000081839 -0.000619787 0.001022244 6 8 0.000053898 -0.000016720 0.001165190 7 6 -0.000092198 -0.000375182 -0.001016303 8 1 0.000133960 0.000445032 0.000446642 9 1 -0.000142703 0.000033088 0.000385503 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165190 RMS 0.000537233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001048851 RMS 0.000357155 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -9.11D-05 DEPred=-8.87D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.57D-02 DXNew= 1.7752D+00 2.5715D-01 Trust test= 1.03D+00 RLast= 8.57D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00830 0.01849 0.01952 0.02399 0.07827 Eigenvalues --- 0.08027 0.09472 0.11407 0.15036 0.16012 Eigenvalues --- 0.22753 0.25656 0.29651 0.31791 0.34443 Eigenvalues --- 0.35102 0.35159 0.37222 0.39816 0.47273 Eigenvalues --- 0.61412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.19919207D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.04929 -0.04929 Iteration 1 RMS(Cart)= 0.00590300 RMS(Int)= 0.00003513 Iteration 2 RMS(Cart)= 0.00003531 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01872 -0.00011 0.00001 -0.00034 -0.00033 2.01840 R2 2.54372 -0.00048 -0.00014 -0.00143 -0.00156 2.54216 R3 2.65366 -0.00105 0.00018 -0.00324 -0.00305 2.65061 R4 2.01829 0.00009 0.00011 0.00068 0.00079 2.01908 R5 2.65255 -0.00082 0.00026 -0.00157 -0.00131 2.65124 R6 2.75560 0.00031 0.00009 0.00160 0.00169 2.75729 R7 2.75415 0.00013 0.00048 0.00259 0.00307 2.75721 R8 2.07554 -0.00022 -0.00009 -0.00086 -0.00095 2.07459 R9 2.07429 -0.00010 -0.00005 -0.00031 -0.00036 2.07393 A1 2.38056 0.00036 0.00029 0.00449 0.00479 2.38535 A2 1.97325 -0.00077 -0.00021 -0.00567 -0.00587 1.96738 A3 1.92937 0.00041 -0.00007 0.00118 0.00109 1.93045 A4 2.38211 0.00026 0.00006 0.00256 0.00262 2.38473 A5 1.93022 0.00014 0.00004 0.00061 0.00061 1.93083 A6 1.97084 -0.00040 -0.00010 -0.00312 -0.00322 1.96762 A7 1.85489 -0.00023 0.00019 -0.00008 0.00006 1.85495 A8 1.85536 -0.00024 0.00019 -0.00007 0.00009 1.85545 A9 1.85473 -0.00007 -0.00030 -0.00132 -0.00166 1.85308 A10 1.88844 0.00046 -0.00012 0.00298 0.00286 1.89131 A11 1.89334 -0.00005 0.00012 0.00039 0.00051 1.89385 A12 1.89778 -0.00058 -0.00034 -0.00606 -0.00639 1.89139 A13 1.89476 -0.00010 0.00020 -0.00112 -0.00092 1.89384 A14 2.02737 0.00030 0.00038 0.00467 0.00504 2.03241 D1 -0.00695 -0.00004 0.00066 0.00127 0.00193 -0.00501 D2 3.12808 0.00023 -0.00016 0.01167 0.01152 3.13959 D3 3.13887 0.00003 -0.00024 0.00143 0.00118 3.14005 D4 -0.00930 0.00030 -0.00106 0.01182 0.01076 0.00147 D5 3.14153 -0.00013 0.00108 -0.00217 -0.00107 3.14045 D6 -0.00323 -0.00018 0.00177 -0.00226 -0.00049 -0.00372 D7 0.01776 -0.00030 -0.00010 -0.01624 -0.01634 0.00142 D8 -3.12874 -0.00009 -0.00072 -0.00845 -0.00919 -3.13793 D9 -0.01899 0.00018 0.00117 0.01425 0.01540 -0.00359 D10 2.01650 -0.00030 0.00056 0.00800 0.00853 2.02503 D11 -2.05338 0.00035 0.00103 0.01604 0.01708 -2.03631 D12 0.01376 0.00000 -0.00176 -0.00759 -0.00935 0.00442 D13 -2.01546 -0.00022 -0.00130 -0.00739 -0.00869 -2.02415 D14 2.04720 -0.00014 -0.00168 -0.00838 -0.01006 2.03714 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.014850 0.001800 NO RMS Displacement 0.005901 0.001200 NO Predicted change in Energy=-2.152330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973075 2.979606 2.395667 2 1 0 -1.751631 3.462663 3.322184 3 6 0 -2.568639 1.838417 2.004900 4 1 0 -3.031924 1.001544 2.480921 5 8 0 -2.570272 1.735726 0.605690 6 8 0 -1.539051 3.715870 1.283490 7 6 0 -1.907070 2.935776 0.106690 8 1 0 -0.986631 2.633029 -0.409405 9 1 0 -2.630214 3.514058 -0.482467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068089 0.000000 3 C 1.345254 2.245198 0.000000 4 H 2.245253 2.898962 1.068450 0.000000 5 O 2.260066 3.321419 1.402974 2.066068 0.000000 6 O 1.402640 2.065328 2.259494 3.321156 2.333195 7 C 2.290348 3.262081 2.290212 3.262441 1.459095 8 H 2.993596 3.898496 2.993831 3.898583 2.084104 9 H 3.000187 3.905114 2.999759 3.905863 2.085699 6 7 8 9 6 O 0.000000 7 C 1.459055 0.000000 8 H 2.084131 1.097824 0.000000 9 H 2.085658 1.097476 1.866257 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 1.006571 0.671275 -0.000823 2 1 0 1.740660 1.447115 -0.000326 3 6 0 1.004534 -0.673977 0.000171 4 1 0 1.736999 -1.451845 -0.001861 5 8 0 -0.309234 -1.166264 0.001242 6 8 0 -0.305573 1.166928 0.001444 7 6 0 -1.183727 0.001732 -0.001141 8 1 0 -1.757018 0.002664 -0.937386 9 1 0 -1.766456 0.002579 0.928847 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6819438 8.3692993 4.3913582 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 117.1002727814 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000261 -0.000338 -0.000785 Ang= -0.10 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) = -0.880294543506E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 -0.000115206 0.000205909 -0.000021715 2 1 0.000073405 0.000062526 0.000137157 3 6 -0.000037419 -0.000426441 -0.000071460 4 1 -0.000058305 0.000030819 -0.000071169 5 8 0.000012664 0.000238836 -0.000085781 6 8 0.000048104 0.000135218 -0.000392492 7 6 0.000208542 -0.000245453 0.000265908 8 1 -0.000097110 0.000050604 0.000004289 9 1 -0.000034675 -0.000052017 0.000235263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426441 RMS 0.000168539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347035 RMS 0.000123644 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.12D-05 DEPred=-2.15D-05 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-02 DXNew= 1.7752D+00 1.2203D-01 Trust test= 9.84D-01 RLast= 4.07D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00694 0.01868 0.01986 0.02461 0.07917 Eigenvalues --- 0.08310 0.09412 0.11373 0.15020 0.16020 Eigenvalues --- 0.22737 0.25674 0.30961 0.32428 0.34459 Eigenvalues --- 0.35193 0.35337 0.37200 0.39738 0.47994 Eigenvalues --- 0.62943 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.12700013D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98043 0.04036 -0.02079 Iteration 1 RMS(Cart)= 0.00218577 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01840 0.00016 0.00001 0.00040 0.00041 2.01880 R2 2.54216 0.00035 -0.00003 0.00023 0.00021 2.54237 R3 2.65061 0.00015 0.00014 0.00034 0.00048 2.65108 R4 2.01908 -0.00003 0.00003 -0.00002 0.00001 2.01909 R5 2.65124 -0.00011 0.00014 -0.00044 -0.00030 2.65094 R6 2.75729 -0.00023 0.00001 -0.00046 -0.00045 2.75684 R7 2.75721 -0.00024 0.00014 -0.00080 -0.00066 2.75656 R8 2.07459 -0.00010 -0.00002 -0.00044 -0.00046 2.07413 R9 2.07393 -0.00013 -0.00002 -0.00058 -0.00060 2.07333 A1 2.38535 0.00002 0.00003 0.00044 0.00047 2.38582 A2 1.96738 0.00000 0.00003 -0.00073 -0.00070 1.96668 A3 1.93045 -0.00002 -0.00005 0.00029 0.00024 1.93069 A4 2.38473 0.00011 -0.00003 0.00084 0.00081 2.38554 A5 1.93083 -0.00010 0.00001 -0.00029 -0.00029 1.93054 A6 1.96762 -0.00001 0.00002 -0.00054 -0.00052 1.96710 A7 1.85495 0.00000 0.00008 -0.00007 0.00000 1.85496 A8 1.85545 -0.00016 0.00008 -0.00064 -0.00057 1.85489 A9 1.85308 0.00027 -0.00009 0.00073 0.00063 1.85370 A10 1.89131 0.00000 -0.00010 0.00063 0.00053 1.89183 A11 1.89385 -0.00016 0.00004 -0.00120 -0.00115 1.89270 A12 1.89139 0.00001 -0.00002 0.00034 0.00032 1.89171 A13 1.89384 -0.00019 0.00010 -0.00187 -0.00177 1.89207 A14 2.03241 0.00008 0.00006 0.00136 0.00142 2.03383 D1 -0.00501 0.00006 0.00024 0.00307 0.00332 -0.00170 D2 3.13959 -0.00002 -0.00029 0.00037 0.00008 3.13967 D3 3.14005 0.00004 -0.00012 0.00038 0.00025 3.14030 D4 0.00147 -0.00004 -0.00066 -0.00232 -0.00298 -0.00152 D5 3.14045 -0.00002 0.00048 0.00189 0.00238 -3.14035 D6 -0.00372 0.00000 0.00075 0.00390 0.00466 0.00094 D7 0.00142 0.00007 0.00028 -0.00027 0.00001 0.00143 D8 -3.13793 0.00001 -0.00012 -0.00228 -0.00240 -3.14033 D9 -0.00359 -0.00007 0.00019 0.00259 0.00278 -0.00081 D10 2.02503 0.00009 0.00007 0.00366 0.00373 2.02876 D11 -2.03631 0.00009 0.00010 0.00498 0.00508 -2.03122 D12 0.00442 0.00004 -0.00056 -0.00390 -0.00446 -0.00004 D13 -2.02415 -0.00011 -0.00038 -0.00517 -0.00555 -2.02969 D14 2.03714 -0.00009 -0.00051 -0.00583 -0.00635 2.03079 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008019 0.001800 NO RMS Displacement 0.002187 0.001200 NO Predicted change in Energy=-1.775533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973941 2.980109 2.395286 2 1 0 -1.753278 3.464364 3.321611 3 6 0 -2.568194 1.838028 2.004750 4 1 0 -3.033252 1.001747 2.480096 5 8 0 -2.568595 1.734888 0.605730 6 8 0 -1.536224 3.714668 1.283108 7 6 0 -1.906253 2.935211 0.106948 8 1 0 -0.987165 2.633500 -0.411637 9 1 0 -2.631606 3.514173 -0.478223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.345364 2.245702 0.000000 4 H 2.245718 2.900166 1.068456 0.000000 5 O 2.259800 3.321421 1.402817 2.065587 0.000000 6 O 1.402894 2.065250 2.259979 3.321718 2.333272 7 C 2.289778 3.261512 2.289897 3.261938 1.458855 8 H 2.995443 3.900565 2.995222 3.900155 2.084098 9 H 2.995797 3.900344 2.996438 3.901956 2.084413 6 7 8 9 6 O 0.000000 7 C 1.458707 0.000000 8 H 2.083879 1.097581 0.000000 9 H 2.083830 1.097159 1.866602 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 1.004538 0.673948 0.000267 2 1 0 1.736175 1.452395 0.001385 3 6 0 1.006375 -0.671414 -0.000413 4 1 0 1.740456 -1.447766 -0.001323 5 8 0 -0.305966 -1.167050 0.000558 6 8 0 -0.309151 1.166220 -0.000255 7 6 0 -1.183344 -0.001518 -0.000042 8 1 0 -1.759922 -0.002528 -0.933980 9 1 0 -1.761183 -0.001554 0.932621 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855146 8.3680890 4.3919829 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 117.1052337086 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000030 -0.000212 -0.001386 Ang= 0.16 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) = -0.880310338347E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.000114106 0.000166569 0.000087671 2 1 0.000021249 -0.000026094 0.000064919 3 6 -0.000141894 -0.000148956 0.000007142 4 1 0.000000473 0.000040462 -0.000005282 5 8 0.000047428 0.000035085 -0.000114654 6 8 -0.000054250 0.000014993 -0.000021435 7 6 0.000156895 -0.000129702 0.000120076 8 1 -0.000037362 0.000021871 -0.000043030 9 1 -0.000106644 0.000025774 -0.000095408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166569 RMS 0.000085810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171336 RMS 0.000051356 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.58D-06 DEPred=-1.78D-06 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-02 DXNew= 1.7752D+00 4.2690D-02 Trust test= 8.90D-01 RLast= 1.42D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00696 0.01871 0.01990 0.02572 0.07672 Eigenvalues --- 0.08589 0.09407 0.11721 0.15198 0.15976 Eigenvalues --- 0.22972 0.25920 0.30733 0.32248 0.34760 Eigenvalues --- 0.34911 0.35291 0.37166 0.41931 0.47078 Eigenvalues --- 0.61146 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.93133605D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92616 0.08318 -0.02157 0.01223 Iteration 1 RMS(Cart)= 0.00056260 RMS(Int)= 0.00000125 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00005 -0.00003 0.00020 0.00017 2.01897 R2 2.54237 0.00017 0.00000 0.00031 0.00032 2.54269 R3 2.65108 0.00004 -0.00011 0.00022 0.00011 2.65120 R4 2.01909 -0.00003 -0.00002 -0.00008 -0.00010 2.01899 R5 2.65094 0.00008 -0.00006 0.00020 0.00015 2.65109 R6 2.75684 -0.00006 0.00003 -0.00018 -0.00015 2.75668 R7 2.75656 0.00006 -0.00004 0.00016 0.00012 2.75667 R8 2.07413 -0.00002 0.00005 -0.00011 -0.00006 2.07406 R9 2.07333 0.00013 0.00005 0.00030 0.00036 2.07369 A1 2.38582 -0.00001 -0.00006 -0.00006 -0.00012 2.38570 A2 1.96668 0.00008 0.00005 0.00026 0.00031 1.96699 A3 1.93069 -0.00007 0.00001 -0.00021 -0.00019 1.93050 A4 2.38554 -0.00001 -0.00005 0.00002 -0.00003 2.38550 A5 1.93054 0.00000 0.00002 -0.00001 0.00001 1.93055 A6 1.96710 0.00001 0.00003 -0.00001 0.00003 1.96713 A7 1.85496 0.00001 -0.00005 0.00012 0.00008 1.85503 A8 1.85489 0.00004 0.00000 0.00013 0.00013 1.85502 A9 1.85370 0.00002 0.00001 -0.00004 -0.00002 1.85368 A10 1.89183 0.00002 0.00002 0.00041 0.00042 1.89225 A11 1.89270 -0.00006 0.00006 -0.00063 -0.00057 1.89213 A12 1.89171 0.00003 0.00000 0.00027 0.00027 1.89198 A13 1.89207 0.00004 0.00007 0.00006 0.00014 1.89221 A14 2.03383 -0.00003 -0.00015 -0.00008 -0.00023 2.03360 D1 -0.00170 0.00000 -0.00039 0.00096 0.00057 -0.00112 D2 3.13967 0.00002 0.00014 0.00111 0.00125 3.14093 D3 3.14030 0.00002 0.00005 0.00071 0.00076 3.14106 D4 -0.00152 0.00004 0.00058 0.00086 0.00144 -0.00008 D5 -3.14035 -0.00003 -0.00045 -0.00055 -0.00101 -3.14136 D6 0.00094 -0.00004 -0.00079 -0.00036 -0.00115 -0.00021 D7 0.00143 -0.00003 -0.00013 -0.00098 -0.00111 0.00033 D8 -3.14033 -0.00001 0.00027 -0.00087 -0.00060 -3.14093 D9 -0.00081 0.00000 -0.00035 0.00072 0.00037 -0.00044 D10 2.02876 0.00005 -0.00033 0.00122 0.00089 2.02965 D11 -2.03122 -0.00002 -0.00047 0.00098 0.00050 -2.03072 D12 -0.00004 0.00003 0.00068 -0.00024 0.00044 0.00039 D13 -2.02969 -0.00002 0.00065 -0.00083 -0.00018 -2.02987 D14 2.03079 -0.00002 0.00079 -0.00096 -0.00017 2.03062 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001360 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-2.599430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0683 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3454 -DE/DX = 0.0002 ! ! R3 R(1,6) 1.4029 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0685 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4028 -DE/DX = 0.0001 ! ! R6 R(5,7) 1.4589 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.4587 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0972 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 136.6973 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.6823 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 110.6204 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 136.6813 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.612 -DE/DX = 0.0 ! ! A6 A(4,3,5) 112.7068 -DE/DX = 0.0 ! ! A7 A(3,5,7) 106.2811 -DE/DX = 0.0 ! ! A8 A(1,6,7) 106.2771 -DE/DX = 0.0 ! ! A9 A(5,7,6) 106.2094 -DE/DX = 0.0 ! ! A10 A(5,7,8) 108.394 -DE/DX = 0.0 ! ! A11 A(5,7,9) 108.4436 -DE/DX = -0.0001 ! ! A12 A(6,7,8) 108.3868 -DE/DX = 0.0 ! ! A13 A(6,7,9) 108.4078 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5298 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0972 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.8901 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 179.9259 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -0.0869 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -179.929 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 0.0539 -DE/DX = 0.0 ! ! D7 D(1,3,5,7) 0.082 -DE/DX = 0.0 ! ! D8 D(4,3,5,7) -179.9275 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.0463 -DE/DX = 0.0 ! ! D10 D(3,5,7,8) 116.2393 -DE/DX = 0.0 ! ! D11 D(3,5,7,9) -116.3806 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) -0.0025 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) -116.2929 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) 116.3558 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973941 2.980109 2.395286 2 1 0 -1.753278 3.464364 3.321611 3 6 0 -2.568194 1.838028 2.004750 4 1 0 -3.033252 1.001747 2.480096 5 8 0 -2.568595 1.734888 0.605730 6 8 0 -1.536224 3.714668 1.283108 7 6 0 -1.906253 2.935211 0.106948 8 1 0 -0.987165 2.633500 -0.411637 9 1 0 -2.631606 3.514173 -0.478223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.345364 2.245702 0.000000 4 H 2.245718 2.900166 1.068456 0.000000 5 O 2.259800 3.321421 1.402817 2.065587 0.000000 6 O 1.402894 2.065250 2.259979 3.321718 2.333272 7 C 2.289778 3.261512 2.289897 3.261938 1.458855 8 H 2.995443 3.900565 2.995222 3.900155 2.084098 9 H 2.995797 3.900344 2.996438 3.901956 2.084413 6 7 8 9 6 O 0.000000 7 C 1.458707 0.000000 8 H 2.083879 1.097581 0.000000 9 H 2.083830 1.097159 1.866602 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 1.004538 0.673948 0.000267 2 1 0 1.736175 1.452395 0.001385 3 6 0 1.006375 -0.671414 -0.000413 4 1 0 1.740456 -1.447766 -0.001323 5 8 0 -0.305966 -1.167050 0.000558 6 8 0 -0.309151 1.166220 -0.000255 7 6 0 -1.183344 -0.001518 -0.000042 8 1 0 -1.759922 -0.002528 -0.933980 9 1 0 -1.761183 -0.001554 0.932621 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855146 8.3680890 4.3919829 ********************************************************************** 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 -- -1.18427 -1.07431 -0.98209 -0.88871 -0.81685 Alpha occ. eigenvalues -- -0.66273 -0.63584 -0.58503 -0.58044 -0.50997 Alpha occ. eigenvalues -- -0.49667 -0.47093 -0.46540 -0.32464 Alpha virt. eigenvalues -- 0.02397 0.04729 0.06922 0.09751 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17399 0.18076 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028063 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027992 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810707 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393371 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801686 0.000000 0.000000 8 H 0.000000 0.867054 0.000000 9 H 0.000000 0.000000 0.867049 Mulliken charges: 1 1 C -0.028063 2 H 0.189253 3 C -0.027992 4 H 0.189293 5 O -0.393331 6 O -0.393371 7 C 0.198314 8 H 0.132946 9 H 0.132951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161190 3 C 0.161300 5 O -0.393331 6 O -0.393371 7 C 0.464211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3959 Y= 0.0004 Z= -0.0009 Tot= 0.3959 N-N= 1.171052337086D+02 E-N=-1.997924188940D+02 KE=-1.523838685419D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C3H4O2|SL7514|02-Mar-2017 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-1.9739407459,2.980109436,2.395285509|H,-1.75327803 62,3.4643642129,3.3216107891|C,-2.5681937752,1.8380280486,2.0047503619 |H,-3.0332518156,1.0017472565,2.4800963145|O,-2.5685952269,1.734888167 9,0.605730327|O,-1.5362238441,3.7146679214,1.2831082352|C,-1.906252938 2,2.9352114914,0.1069482647|H,-0.9871645878,2.6335000972,-0.4116370003 |H,-2.63160551,3.5141726679,-0.4782234011||Version=EM64W-G09RevD.01|St ate=1-A|HF=-0.088031|RMSD=5.533e-009|RMSF=8.581e-005|Dipole=-0.0256698 ,-0.0376472,0.1489565|PG=C01 [X(C3H4O2)]||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 02 13:52:15 2017. 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9739407459,2.980109436,2.395285509 H,0,-1.7532780362,3.4643642129,3.3216107891 C,0,-2.5681937752,1.8380280486,2.0047503619 H,0,-3.0332518156,1.0017472565,2.4800963145 O,0,-2.5685952269,1.7348881679,0.605730327 O,0,-1.5362238441,3.7146679214,1.2831082352 C,0,-1.9062529382,2.9352114914,0.1069482647 H,0,-0.9871645878,2.6335000972,-0.4116370003 H,0,-2.63160551,3.5141726679,-0.4782234011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0683 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3454 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4029 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0685 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4028 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4589 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 136.6973 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.6823 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.6204 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 136.6813 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 110.612 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 112.7068 calculate D2E/DX2 analytically ! ! A7 A(3,5,7) 106.2811 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 106.2771 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 106.2094 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.394 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 108.4436 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.3868 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.4078 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.5298 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0972 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.8901 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 179.9259 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -0.0869 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -179.929 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 0.0539 calculate D2E/DX2 analytically ! ! D7 D(1,3,5,7) 0.082 calculate D2E/DX2 analytically ! ! D8 D(4,3,5,7) -179.9275 calculate D2E/DX2 analytically ! ! D9 D(3,5,7,6) -0.0463 calculate D2E/DX2 analytically ! ! D10 D(3,5,7,8) 116.2393 calculate D2E/DX2 analytically ! ! D11 D(3,5,7,9) -116.3806 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) -0.0025 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) -116.2929 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) 116.3558 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.973941 2.980109 2.395286 2 1 0 -1.753278 3.464364 3.321611 3 6 0 -2.568194 1.838028 2.004750 4 1 0 -3.033252 1.001747 2.480096 5 8 0 -2.568595 1.734888 0.605730 6 8 0 -1.536224 3.714668 1.283108 7 6 0 -1.906253 2.935211 0.106948 8 1 0 -0.987165 2.633500 -0.411637 9 1 0 -2.631606 3.514173 -0.478223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068304 0.000000 3 C 1.345364 2.245702 0.000000 4 H 2.245718 2.900166 1.068456 0.000000 5 O 2.259800 3.321421 1.402817 2.065587 0.000000 6 O 1.402894 2.065250 2.259979 3.321718 2.333272 7 C 2.289778 3.261512 2.289897 3.261938 1.458855 8 H 2.995443 3.900565 2.995222 3.900155 2.084098 9 H 2.995797 3.900344 2.996438 3.901956 2.084413 6 7 8 9 6 O 0.000000 7 C 1.458707 0.000000 8 H 2.083879 1.097581 0.000000 9 H 2.083830 1.097159 1.866602 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 1.004538 0.673948 0.000267 2 1 0 1.736175 1.452395 0.001385 3 6 0 1.006375 -0.671414 -0.000413 4 1 0 1.740456 -1.447766 -0.001323 5 8 0 -0.305966 -1.167050 0.000558 6 8 0 -0.309151 1.166220 -0.000255 7 6 0 -1.183344 -0.001518 -0.000042 8 1 0 -1.759922 -0.002528 -0.933980 9 1 0 -1.761183 -0.001554 0.932621 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855146 8.3680890 4.3919829 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 117.1052337086 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: "\\icnas3.cc.ic.ac.uk\sl7514\Desktop\Transition States Lab\Exercise 2\Dioxole_Optimisation_PM6.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) = -0.880310338351E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-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=8.76D-03 Max=4.06D-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=5.30D-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= 13 RMS=1.47D-07 Max=8.18D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 2 RMS=1.25D-08 Max=6.67D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=6.25D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.38 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 -- -1.18427 -1.07431 -0.98209 -0.88871 -0.81685 Alpha occ. eigenvalues -- -0.66273 -0.63584 -0.58503 -0.58044 -0.50997 Alpha occ. eigenvalues -- -0.49667 -0.47093 -0.46540 -0.32464 Alpha virt. eigenvalues -- 0.02397 0.04729 0.06922 0.09751 0.14994 Alpha virt. eigenvalues -- 0.16280 0.17399 0.18076 0.19875 0.20037 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028063 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.810747 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027992 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810707 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393331 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393371 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801686 0.000000 0.000000 8 H 0.000000 0.867054 0.000000 9 H 0.000000 0.000000 0.867049 Mulliken charges: 1 1 C -0.028063 2 H 0.189253 3 C -0.027992 4 H 0.189293 5 O -0.393331 6 O -0.393371 7 C 0.198314 8 H 0.132946 9 H 0.132951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161190 3 C 0.161300 5 O -0.393331 6 O -0.393371 7 C 0.464211 APT charges: 1 1 C 0.081337 2 H 0.236796 3 C 0.081460 4 H 0.236856 5 O -0.592796 6 O -0.592800 7 C 0.361004 8 H 0.094041 9 H 0.094107 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318133 3 C 0.318315 5 O -0.592796 6 O -0.592800 7 C 0.549152 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3959 Y= 0.0004 Z= -0.0009 Tot= 0.3959 N-N= 1.171052337086D+02 E-N=-1.997924188927D+02 KE=-1.523838685416D+01 Exact polarizability: 32.802 -0.023 47.201 0.002 0.010 11.149 Approx polarizability: 25.491 -0.021 38.699 0.000 0.006 6.708 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 --- -11.1382 -7.8610 -3.9523 -0.0005 0.0362 0.0478 Low frequencies --- 215.0557 404.5240 695.3158 Diagonal vibrational polarizability: 4.3730704 5.1827373 21.6358612 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 -- 215.0557 404.5239 695.3158 Red. masses -- 2.8353 2.9009 6.8738 Frc consts -- 0.0773 0.2797 1.9580 IR Inten -- 31.2916 0.0000 0.7689 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 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 4 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 5 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 6 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 7 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 8 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 9 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 4 5 6 A A A Frequencies -- 793.4156 797.8817 826.1127 Red. masses -- 1.5049 8.3745 1.1868 Frc consts -- 0.5582 3.1411 0.4772 IR Inten -- 0.0049 5.3829 81.1377 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 1 0.00 0.00 -0.70 0.31 0.30 -0.01 0.00 0.00 0.70 3 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 -0.09 4 1 0.00 0.00 0.68 -0.31 0.30 -0.01 0.00 0.00 0.71 5 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 0.02 6 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 0.02 7 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.01 8 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 0.01 9 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 0.01 7 8 9 A A A Frequencies -- 977.3437 987.7639 1023.1200 Red. masses -- 2.3230 1.4898 1.0389 Frc consts -- 1.3074 0.8564 0.6407 IR Inten -- 78.8852 2.8904 0.0001 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 1 0.42 -0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 -0.41 -0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.01 0.15 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 6 8 -0.01 0.15 0.00 0.00 0.00 0.05 0.00 0.00 0.03 7 6 0.00 -0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 0.00 -0.36 0.00 -0.64 0.00 0.27 0.00 -0.71 0.00 9 1 0.01 -0.36 0.00 0.64 0.00 0.27 0.00 0.71 0.00 10 11 12 A A A Frequencies -- 1045.9543 1047.2577 1121.3374 Red. masses -- 2.1386 6.2088 2.4433 Frc consts -- 1.3785 4.0120 1.8101 IR Inten -- 27.3763 57.9988 2.1137 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.34 0.00 0.00 -0.16 -0.01 0.00 2 1 0.47 -0.43 0.00 0.34 -0.10 0.00 0.37 -0.53 0.00 3 6 0.02 0.02 0.00 -0.34 -0.01 0.00 -0.16 0.01 0.00 4 1 0.45 0.42 0.00 -0.41 -0.17 0.00 0.37 0.53 0.00 5 8 0.08 -0.07 0.00 0.24 -0.06 0.00 0.04 0.15 0.00 6 8 0.06 0.06 0.00 -0.25 -0.07 0.00 0.04 -0.15 0.00 7 6 -0.28 0.01 0.00 0.02 0.27 0.00 0.12 0.00 0.00 8 1 -0.24 -0.01 0.02 0.02 -0.36 0.00 0.15 0.00 -0.04 9 1 -0.24 -0.01 -0.02 0.02 -0.35 0.00 0.15 0.00 0.04 13 14 15 A A A Frequencies -- 1181.3090 1197.7360 1284.3618 Red. masses -- 3.2852 1.2759 1.1299 Frc consts -- 2.7011 1.0784 1.0981 IR Inten -- 145.6535 2.5842 3.3747 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 1 -0.51 0.35 0.00 0.40 -0.39 0.00 -0.04 0.02 0.00 3 6 -0.18 0.00 0.00 0.07 0.05 0.00 -0.03 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 8 0.21 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 6 8 0.21 0.00 0.00 -0.04 -0.05 0.00 0.03 0.00 0.00 7 6 -0.15 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 8 1 0.10 0.00 -0.11 0.00 0.42 0.00 -0.57 0.00 0.41 9 1 0.10 0.00 0.11 0.00 0.42 0.00 -0.57 0.00 -0.41 16 17 18 A A A Frequencies -- 1306.8884 1699.3971 2659.8621 Red. masses -- 1.6742 7.5814 1.0965 Frc consts -- 1.6847 12.9000 4.5708 IR Inten -- 27.2665 18.5056 39.0939 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 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 3 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 5 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 0.09 8 1 0.00 0.63 0.00 -0.02 0.00 -0.02 -0.41 0.00 -0.59 9 1 0.00 0.63 0.00 -0.02 0.00 0.02 0.40 0.00 -0.57 19 20 21 A A A Frequencies -- 2697.2819 2770.8333 2784.6362 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4569 4.8660 5.0046 IR Inten -- 32.8138 236.6555 131.3346 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 1 0.02 0.02 0.00 -0.48 -0.50 0.00 0.50 0.52 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 0.05 0.00 4 1 0.02 -0.02 0.00 0.50 -0.51 0.00 0.48 -0.50 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.37 0.00 0.59 0.00 0.00 0.00 -0.01 0.00 -0.02 9 1 0.38 0.00 -0.61 0.00 0.00 0.00 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.78748 215.66946 410.91717 X -0.00405 0.99999 0.00002 Y 0.99999 0.00405 0.00008 Z -0.00008 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41684 0.40160 0.21078 Rotational constants (GHZ): 8.68551 8.36809 4.39198 Zero-point vibrational energy 164590.5 (Joules/Mol) 39.33808 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.42 582.02 1000.40 1141.55 1147.97 (Kelvin) 1188.59 1406.18 1421.17 1472.04 1504.89 1506.77 1613.35 1699.64 1723.27 1847.91 1880.32 2445.05 3826.94 3880.78 3986.61 4006.47 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066966 Thermal correction to Enthalpy= 0.067910 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025342 Sum of electronic and thermal Energies= -0.021065 Sum of electronic and thermal Enthalpies= -0.020121 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.833 67.677 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.245 8.871 4.512 Vibration 1 0.645 1.818 2.000 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357958D-16 -16.446168 -37.868700 Total V=0 0.244800D+13 12.388812 28.526293 Vib (Bot) 0.306733D-28 -28.513240 -65.654162 Vib (Bot) 1 0.921667D+00 -0.035426 -0.081572 Vib (Bot) 2 0.439144D+00 -0.357393 -0.822928 Vib (V=0) 0.209768D+01 0.321739 0.740832 Vib (V=0) 1 0.154856D+01 0.189927 0.437323 Vib (V=0) 2 0.116547D+01 0.066500 0.153123 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485767D+05 4.686428 10.790898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000114105 0.000166569 0.000087671 2 1 0.000021249 -0.000026094 0.000064919 3 6 -0.000141893 -0.000148957 0.000007142 4 1 0.000000473 0.000040462 -0.000005282 5 8 0.000047428 0.000035085 -0.000114653 6 8 -0.000054249 0.000014993 -0.000021435 7 6 0.000156894 -0.000129701 0.000120076 8 1 -0.000037362 0.000021871 -0.000043029 9 1 -0.000106644 0.000025773 -0.000095408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166569 RMS 0.000085810 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000171336 RMS 0.000051356 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 0.02381 0.02708 0.05656 Eigenvalues --- 0.07580 0.07803 0.08289 0.08823 0.09279 Eigenvalues --- 0.18558 0.23977 0.25109 0.25626 0.27008 Eigenvalues --- 0.27877 0.30409 0.33116 0.34820 0.43327 Eigenvalues --- 0.69042 Angle between quadratic step and forces= 63.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00073404 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01880 0.00005 0.00000 0.00012 0.00012 2.01892 R2 2.54237 0.00017 0.00000 0.00029 0.00029 2.54266 R3 2.65108 0.00004 0.00000 0.00003 0.00003 2.65111 R4 2.01909 -0.00003 0.00000 -0.00017 -0.00017 2.01892 R5 2.65094 0.00008 0.00000 0.00017 0.00017 2.65111 R6 2.75684 -0.00006 0.00000 -0.00029 -0.00029 2.75655 R7 2.75656 0.00006 0.00000 -0.00001 -0.00001 2.75655 R8 2.07413 -0.00002 0.00000 -0.00015 -0.00015 2.07398 R9 2.07333 0.00013 0.00000 0.00065 0.00065 2.07398 A1 2.38582 -0.00001 0.00000 -0.00041 -0.00041 2.38541 A2 1.96668 0.00008 0.00000 0.00057 0.00057 1.96725 A3 1.93069 -0.00007 0.00000 -0.00016 -0.00016 1.93053 A4 2.38554 -0.00001 0.00000 -0.00013 -0.00013 2.38541 A5 1.93054 0.00000 0.00000 -0.00002 -0.00002 1.93053 A6 1.96710 0.00001 0.00000 0.00014 0.00014 1.96725 A7 1.85496 0.00001 0.00000 0.00001 0.00001 1.85496 A8 1.85489 0.00004 0.00000 0.00008 0.00008 1.85496 A9 1.85370 0.00002 0.00000 0.00009 0.00009 1.85380 A10 1.89183 0.00002 0.00000 0.00040 0.00040 1.89223 A11 1.89270 -0.00006 0.00000 -0.00047 -0.00047 1.89223 A12 1.89171 0.00003 0.00000 0.00052 0.00052 1.89223 A13 1.89207 0.00004 0.00000 0.00015 0.00015 1.89223 A14 2.03383 -0.00003 0.00000 -0.00063 -0.00063 2.03320 D1 -0.00170 0.00000 0.00000 0.00170 0.00170 0.00000 D2 3.13967 0.00002 0.00000 0.00192 0.00192 3.14159 D3 3.14030 0.00002 0.00000 0.00129 0.00129 3.14159 D4 -0.00152 0.00004 0.00000 0.00152 0.00152 0.00000 D5 -3.14035 -0.00003 0.00000 -0.00124 -0.00124 -3.14159 D6 0.00094 -0.00004 0.00000 -0.00094 -0.00094 0.00000 D7 0.00143 -0.00003 0.00000 -0.00143 -0.00143 0.00000 D8 -3.14033 -0.00001 0.00000 -0.00126 -0.00126 -3.14159 D9 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D10 2.02876 0.00005 0.00000 0.00165 0.00165 2.03041 D11 -2.03122 -0.00002 0.00000 0.00081 0.00081 -2.03041 D12 -0.00004 0.00003 0.00000 0.00004 0.00004 0.00000 D13 -2.02969 -0.00002 0.00000 -0.00072 -0.00072 -2.03041 D14 2.03079 -0.00002 0.00000 -0.00038 -0.00038 2.03041 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001877 0.001800 NO RMS Displacement 0.000734 0.001200 YES Predicted change in Energy=-3.384240D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RPM6|ZDO|C3H4O2|SL7514|02-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.9739407459,2.980109436,2.395285509|H,-1.753 2780362,3.4643642129,3.3216107891|C,-2.5681937752,1.8380280486,2.00475 03619|H,-3.0332518156,1.0017472565,2.4800963145|O,-2.5685952269,1.7348 881679,0.605730327|O,-1.5362238441,3.7146679214,1.2831082352|C,-1.9062 529382,2.9352114914,0.1069482647|H,-0.9871645878,2.6335000972,-0.41163 70003|H,-2.63160551,3.5141726679,-0.4782234011||Version=EM64W-G09RevD. 01|State=1-A|HF=-0.088031|RMSD=6.896e-010|RMSF=8.581e-005|ZeroPoint=0. 0626892|Thermal=0.0669663|Dipole=-0.0256698,-0.0376472,0.1489565|Dipol eDeriv=0.0104323,0.2387081,-0.2405702,0.2293428,0.2693953,-0.4430852,- 0.3634292,-0.6727438,-0.0358162,0.2033447,-0.0105477,0.071902,-0.01046 64,0.2030245,0.1417598,0.0755932,0.1486267,0.3040184,-0.1809705,-0.092 3531,0.1242111,-0.0837849,-0.2613015,0.2921756,0.2469591,0.5221984,0.6 866508,0.2521422,0.0717987,-0.0484255,0.0714761,0.338524,-0.097762,-0. 0522231,-0.1046395,0.1199015,-0.3451001,-0.042426,0.1390401,-0.0647803 ,-0.4224305,0.20929,-0.1679018,-0.3661739,-1.0108566,-0.4096203,-0.174 1563,-0.0036278,-0.1503036,-0.6015789,-0.0406136,0.3037622,0.5343953,- 0.7672017,0.219572,0.092731,-0.0327389,0.0923069,0.3380111,-0.0344265, -0.033047,-0.0343442,0.525429,0.1499825,-0.0253935,-0.0907774,-0.03591 8,0.0490062,0.0331591,-0.0601456,0.017091,0.0831337,0.1002305,-0.05834 42,0.0809928,-0.0478783,0.0873435,-0.0605013,0.0504319,-0.0444108,0.09 47469|Polar=18.7918294,14.3909346,38.3736406,1.1718536,3.905903,33.986 7775|HyperPolar=-3.6049323,-19.8691479,-39.8034869,-59.4327341,2.60780 64,44.0750485,65.3887063,22.2646584,48.5930193,53.8957354|PG=C01 [X(C3 H4O2)]|NImag=0||0.24136834,0.28154154,0.63372690,0.07137886,0.16998822 ,0.57352845,-0.04043007,-0.01885525,-0.03669708,0.03428372,-0.01877590 ,-0.07312861,-0.07958788,0.03077263,0.08392956,-0.03542065,-0.07717442 ,-0.17349209,0.03945573,0.08933184,0.22142153,-0.14321303,-0.19178876, -0.07192593,-0.00379915,-0.00724381,-0.00591934,0.26934791,-0.19096923 ,-0.41161921,-0.13750309,-0.00775261,-0.01554031,-0.01177075,0.3286440 9,0.71145139,-0.06147241,-0.11779258,-0.08004641,-0.01246106,-0.024033 42,-0.00928007,0.00042289,0.02841031,0.46788059,-0.00791275,-0.0141839 6,0.00453710,0.00163889,-0.00130106,-0.00034668,-0.06904805,-0.0668711 6,0.03720395,0.06818114,-0.01466618,-0.02695840,0.00900183,-0.00127181 ,-0.00012107,-0.00078585,-0.06698072,-0.15242226,0.06721714,0.08777496 ,0.17791310,-0.00199622,-0.00326141,0.00625163,0.00003866,-0.00005873, 0.00053496,0.03591693,0.06480094,-0.06556087,-0.04656314,-0.08177912,0 .09349159,0.00182401,-0.01393774,-0.01383235,0.00315710,-0.00353619,0. 00047531,-0.03456460,-0.01665328,-0.00967761,0.00139867,-0.00103848,0. 01513610,0.12296420,-0.01445458,-0.02071733,-0.03267830,-0.00359616,-0 .00162087,0.00078741,-0.01636449,-0.05913719,-0.03469743,-0.00170867,0 .00126929,0.02593299,0.13840434,0.30803417,-0.02011056,-0.04453265,-0. 08353305,-0.00040435,-0.00083480,0.00395087,-0.00606540,-0.02790934,-0 .25273855,0.00619787,0.00921369,-0.02995905,-0.00770458,0.01410235,0.4 3471963,-0.05747917,-0.05482868,0.05223966,0.00394658,0.00258819,-0.00 026549,-0.01306661,-0.03945342,0.01776927,0.00376478,-0.00256883,-0.00 195898,-0.00951632,-0.02645883,-0.00922417,0.12937313,-0.05508128,-0.1 2241959,0.08712126,0.00325082,0.00837197,-0.00369888,-0.03898929,-0.06 196139,0.03047430,-0.00250770,0.00007227,-0.00390945,-0.02724790,-0.04 779489,-0.01555141,0.14925307,0.32613321,0.04865960,0.08034370,-0.1664 0868,0.00866949,0.01301586,-0.03963846,0.02400958,0.04233864,-0.027375 79,-0.00107963,-0.00228691,0.00165003,-0.01964613,-0.03523185,0.025726 80,-0.02437103,-0.01842216,0.41031568,0.00786125,0.01453060,-0.0056128 9,0.00094021,-0.00270783,0.00230905,-0.00347943,-0.00407958,0.02952272 ,0.00187577,-0.00121829,-0.00119282,-0.07540040,-0.06069727,0.01397550 ,-0.05850319,-0.03190201,-0.02152149,0.40405649,0.01500177,0.02668855, -0.01602398,-0.00278840,-0.00243746,0.00392293,-0.00453127,-0.00476833 ,0.05297885,-0.00113535,0.00014727,-0.00285265,-0.06019297,-0.15288531 ,0.02294571,-0.03244945,-0.10649258,-0.04805127,-0.02277458,0.37012532 ,0.00066752,-0.00422746,-0.07359153,0.00118907,0.00185225,-0.00264376, 0.02325593,0.04116136,-0.03076299,-0.00007126,-0.00078110,-0.00616360, 0.02123055,0.03661267,-0.08424020,-0.02876589,-0.06169541,-0.14769714, -0.02281031,-0.03754834,0.49016843,-0.00023053,-0.00255022,0.00004657, 0.00034962,0.00024052,-0.00004831,-0.00219178,-0.00012129,-0.00023525, -0.00020209,-0.00014995,0.00025408,-0.01669411,-0.01094857,0.01580193, 0.00534363,0.00438693,0.00119363,-0.16061253,0.04363899,0.06752983,0.1 8936973,0.00116558,-0.00363229,-0.00008740,0.00029370,0.00004511,-0.00 034620,-0.00412726,-0.00190219,-0.00163269,-0.00024155,0.00030439,0.00 057761,-0.01905378,-0.00245514,0.01836585,0.00727176,-0.00359884,-0.02 012444,0.04538275,-0.04828320,-0.02328255,-0.04443247,0.05888564,0.000 64277,-0.00251253,-0.00129169,0.00027041,0.00008004,-0.00041650,0.0000 0884,0.00034123,-0.00104349,0.00004858,0.00009596,-0.00012421,0.017490 73,0.00659652,-0.00635585,0.01477218,-0.01630987,-0.02724552,0.0624277 2,-0.02061863,-0.06742412,-0.08915744,0.02902311,0.09669856,-0.0017873 1,0.00007158,-0.00013330,-0.00008700,-0.00003648,-0.00023961,0.0000145 1,-0.00274356,-0.00107332,0.00030349,0.00011942,0.00036538,0.00683132, -0.00417530,0.00753428,-0.00386308,-0.00116197,-0.01591435,-0.11673786 ,0.06523066,-0.06222547,-0.01513197,0.01374151,-0.00650388,0.13045772, -0.00376223,-0.00193974,-0.00023057,-0.00005289,0.00050158,-0.00026604 ,0.00138160,-0.00410058,-0.00092456,0.00017457,-0.00020466,0.00054974, 0.00325599,-0.02469310,0.02420062,-0.00335371,0.00768936,-0.01158187,0 .06346635,-0.08209332,0.04790893,0.00993608,0.00063641,0.00330422,-0.0 7104576,0.10420406,-0.00234901,-0.00083115,-0.00141659,-0.00006089,0.0 0023484,-0.00043643,0.00029658,0.00013090,-0.00107251,0.00007320,0.000 10435,-0.00012047,-0.00347218,0.01857529,-0.00757045,-0.02019548,0.001 99186,-0.02932679,-0.05709732,0.04524762,-0.07764539,0.00461493,-0.002 49330,0.00720283,0.07819027,-0.06296045,0.11038581||-0.00011411,-0.000 16657,-0.00008767,-0.00002125,0.00002609,-0.00006492,0.00014189,0.0001 4896,-0.00000714,-0.00000047,-0.00004046,0.00000528,-0.00004743,-0.000 03508,0.00011465,0.00005425,-0.00001499,0.00002144,-0.00015689,0.00012 970,-0.00012008,0.00003736,-0.00002187,0.00004303,0.00010664,-0.000025 77,0.00009541|||@ Life may have no meaning. Or even worse, it may have a meaning of which I disapprove. -- Ashleigh Brilliant 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 Thu Mar 02 13:52:19 2017.