Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5940. 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 18-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole .chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt=noeigen pm6 geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=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; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O -1.68416 0.27207 0.29514 C -2.83855 0.68768 -0.43939 H -2.64477 1.63183 -0.90408 H -3.06429 -0.03997 -1.1907 O -3.64662 0.65726 0.73005 C -2.02557 0.12108 1.67556 H -1.26578 -0.11974 2.38944 C -3.0069 0.3198 1.94042 H -3.25627 0.20555 2.97466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.43 estimate D2E/DX2 ! ! R2 R(1,6) 1.43 estimate D2E/DX2 ! ! R3 R(2,3) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.4218 estimate D2E/DX2 ! ! R6 R(5,8) 1.41 estimate D2E/DX2 ! ! R7 R(6,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.0357 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.5 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A3 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,5) 91.7243 estimate D2E/DX2 ! ! A5 A(3,2,4) 109.4713 estimate D2E/DX2 ! ! A6 A(3,2,5) 118.621 estimate D2E/DX2 ! ! A7 A(4,2,5) 116.3005 estimate D2E/DX2 ! ! A8 A(2,5,8) 116.9566 estimate D2E/DX2 ! ! A9 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A10 A(1,6,8) 116.9248 estimate D2E/DX2 ! ! A11 A(7,6,8) 123.0502 estimate D2E/DX2 ! ! A12 A(5,8,6) 104.8502 estimate D2E/DX2 ! ! A13 A(5,8,9) 138.5503 estimate D2E/DX2 ! ! A14 A(6,8,9) 116.5853 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 120.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -120.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) -1.2615 estimate D2E/DX2 ! ! D4 D(2,1,6,7) -175.7279 estimate D2E/DX2 ! ! D5 D(2,1,6,8) 0.1258 estimate D2E/DX2 ! ! D6 D(1,2,5,8) 2.014 estimate D2E/DX2 ! ! D7 D(3,2,5,8) -111.3352 estimate D2E/DX2 ! ! D8 D(4,2,5,8) 114.7739 estimate D2E/DX2 ! ! D9 D(2,5,8,6) -2.2193 estimate D2E/DX2 ! ! D10 D(2,5,8,9) 179.2883 estimate D2E/DX2 ! ! D11 D(1,6,8,5) 1.1435 estimate D2E/DX2 ! ! D12 D(1,6,8,9) -179.9725 estimate D2E/DX2 ! ! D13 D(7,6,8,5) 176.8543 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -4.2616 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 8 0 -1.684159 0.272074 0.295144 2 6 0 -2.838551 0.687684 -0.439394 3 1 0 -2.644775 1.631834 -0.904079 4 1 0 -3.064288 -0.039968 -1.190703 5 8 0 -3.646622 0.657259 0.730055 6 6 0 -2.025568 0.121078 1.675557 7 1 0 -1.265784 -0.119742 2.389444 8 6 0 -3.006895 0.319799 1.940415 9 1 0 -3.256271 0.205554 2.974658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.430000 0.000000 3 H 2.051796 1.070000 0.000000 4 H 2.051796 1.070000 1.747303 0.000000 5 O 2.046649 1.421799 2.150322 2.124747 0.000000 6 C 1.430000 2.335595 3.052920 3.052920 1.951737 7 H 2.171324 3.335844 3.977050 4.007297 3.004278 8 C 2.111593 2.413953 3.153365 3.152241 1.410000 9 H 3.107372 3.473139 4.177655 4.177005 2.322640 6 7 8 9 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.035685 1.851024 0.000000 9 H 1.791489 2.100080 1.070000 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 8 0 -0.394681 1.013181 -0.010489 2 6 0 -1.283556 -0.106767 0.012235 3 1 0 -1.896773 -0.057716 0.887711 4 1 0 -1.903970 -0.087452 -0.859324 5 8 0 -0.197314 -1.023928 -0.007921 6 6 0 0.957944 0.549176 -0.008163 7 1 0 1.762708 1.252281 0.045673 8 6 0 1.101931 -0.476344 0.006671 9 1 0 2.116076 -0.817526 0.008774 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6307390 7.7794663 4.7983827 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 120.1414698450 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) = 0.202789733718 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0131 ********************************************************************** 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 -- -1.26656 -1.10807 -1.03912 -0.91887 -0.80362 Alpha occ. eigenvalues -- -0.68795 -0.64984 -0.63271 -0.56485 -0.51669 Alpha occ. eigenvalues -- -0.49984 -0.44809 -0.43682 -0.35186 Alpha virt. eigenvalues -- 0.01558 0.05724 0.05919 0.11828 0.13940 Alpha virt. eigenvalues -- 0.17714 0.18364 0.18478 0.18540 0.22453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.452058 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.704256 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.886980 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885844 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.470657 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.011550 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.809251 0.000000 0.000000 8 C 0.000000 3.990438 0.000000 9 H 0.000000 0.000000 0.788966 Mulliken charges: 1 1 O -0.452058 2 C 0.295744 3 H 0.113020 4 H 0.114156 5 O -0.470657 6 C -0.011550 7 H 0.190749 8 C 0.009562 9 H 0.211034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.452058 2 C 0.522920 5 O -0.470657 6 C 0.179199 8 C 0.220596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9457 Y= 0.1443 Z= 0.1264 Tot= 0.9650 N-N= 1.201414698450D+02 E-N=-2.045269332550D+02 KE=-1.550069940523D+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 8 0.100060104 -0.019970018 -0.022909827 2 6 0.024163175 -0.013314257 0.032709686 3 1 -0.005172970 0.019151005 0.004977926 4 1 -0.012743127 -0.014975788 -0.002578033 5 8 -0.168607117 0.042648000 -0.015741645 6 6 0.909105627 -0.181455845 -0.221373178 7 1 0.046802784 -0.011499454 -0.007214407 8 6 -0.832063207 0.167582568 0.214953032 9 1 -0.061545269 0.011833789 0.017176445 ------------------------------------------------------------------- Cartesian Forces: Max 0.909105627 RMS 0.252813376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.953131484 RMS 0.166764152 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 --- 0.01376 0.03493 0.03925 0.05387 0.09167 Eigenvalues --- 0.09331 0.10061 0.11066 0.15970 0.15996 Eigenvalues --- 0.22418 0.23281 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37728 0.39226 0.41613 0.43159 Eigenvalues --- 2.42006 RFO step: Lambda=-4.10800164D-01 EMin= 1.37606322D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.06396959 RMS(Int)= 0.00306016 Iteration 2 RMS(Cart)= 0.00347064 RMS(Int)= 0.00039075 Iteration 3 RMS(Cart)= 0.00000387 RMS(Int)= 0.00039073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 0.10379 0.00000 0.04737 0.04764 2.74994 R2 2.70231 -0.02689 0.00000 0.00333 0.00343 2.70574 R3 2.02201 0.01380 0.00000 0.01139 0.01139 2.03340 R4 2.02201 0.01468 0.00000 0.01212 0.01212 2.03413 R5 2.68681 0.08943 0.00000 0.03080 0.03081 2.71763 R6 2.66451 0.02774 0.00000 0.03248 0.03224 2.69676 R7 2.02201 0.03101 0.00000 0.02560 0.02560 2.04761 R8 1.95716 0.95313 0.00000 0.21770 0.21752 2.17468 R9 2.02201 0.02968 0.00000 0.02451 0.02451 2.04652 A1 1.91114 -0.01846 0.00000 -0.04148 -0.04107 1.87007 A2 1.91063 -0.05457 0.00000 -0.02138 -0.02102 1.88961 A3 1.91063 -0.05208 0.00000 -0.01878 -0.01855 1.89208 A4 1.60089 0.21653 0.00000 0.10670 0.10730 1.70819 A5 1.91063 0.01616 0.00000 0.01151 0.01044 1.92108 A6 2.07033 -0.05355 0.00000 -0.03362 -0.03432 2.03601 A7 2.02983 -0.05070 0.00000 -0.03144 -0.03221 1.99762 A8 2.04128 -0.03546 0.00000 -0.07536 -0.07573 1.96554 A9 2.09241 0.01725 0.00000 -0.03117 -0.03109 2.06133 A10 2.04072 -0.11021 0.00000 -0.02329 -0.02347 2.01725 A11 2.14763 0.09289 0.00000 0.05467 0.05475 2.20239 A12 1.82998 -0.05238 0.00000 0.03346 0.03301 1.86299 A13 2.41816 -0.03224 0.00000 -0.08292 -0.08270 2.33546 A14 2.03480 0.08466 0.00000 0.04949 0.04972 2.08452 D1 2.09439 0.02162 0.00000 0.00336 0.00345 2.09784 D2 -2.09439 -0.02389 0.00000 -0.00714 -0.00724 -2.10164 D3 -0.02202 0.00010 0.00000 -0.00075 -0.00077 -0.02279 D4 -3.06703 -0.00304 0.00000 -0.00445 -0.00445 -3.07148 D5 0.00220 -0.00024 0.00000 0.00095 0.00087 0.00306 D6 0.03515 0.00285 0.00000 -0.00040 -0.00038 0.03477 D7 -1.94317 -0.05042 0.00000 -0.03115 -0.03011 -1.97328 D8 2.00318 0.05004 0.00000 0.02916 0.02823 2.03141 D9 -0.03873 0.00294 0.00000 0.00242 0.00243 -0.03630 D10 3.12917 0.00004 0.00000 -0.00073 -0.00059 3.12858 D11 0.01996 -0.00019 0.00000 -0.00061 -0.00068 0.01928 D12 -3.14111 0.00042 0.00000 -0.00059 -0.00050 3.14157 D13 3.08669 -0.00109 0.00000 0.00096 0.00089 3.08757 D14 -0.07438 -0.00047 0.00000 0.00098 0.00106 -0.07332 Item Value Threshold Converged? Maximum Force 0.953131 0.000450 NO RMS Force 0.166764 0.000300 NO Maximum Displacement 0.215720 0.001800 NO RMS Displacement 0.067100 0.001200 NO Predicted change in Energy=-1.986824D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.623638 0.261690 0.276799 2 6 0 -2.835227 0.681334 -0.411372 3 1 0 -2.648357 1.635918 -0.871469 4 1 0 -3.070030 -0.051738 -1.163796 5 8 0 -3.718809 0.673954 0.723254 6 6 0 -1.956023 0.108153 1.661011 7 1 0 -1.159510 -0.138678 2.352907 8 6 0 -3.050893 0.330741 1.936761 9 1 0 -3.370426 0.234199 2.967004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.455208 0.000000 3 H 2.063267 1.076029 0.000000 4 H 2.065334 1.076415 1.763929 0.000000 5 O 2.181519 1.438105 2.148111 2.123324 0.000000 6 C 1.431816 2.322995 3.037573 3.040742 2.075315 7 H 2.164701 3.334918 3.970195 4.003104 3.141042 8 C 2.190274 2.383937 3.122768 3.124118 1.427062 9 H 3.207683 3.449607 4.149708 4.151567 2.312827 6 7 8 9 6 C 0.000000 7 H 1.083548 0.000000 8 C 1.150792 1.992701 0.000000 9 H 1.929259 2.324715 1.082969 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 8 0 -0.401490 1.074754 -0.010219 2 6 0 -1.251635 -0.106084 0.012201 3 1 0 -1.862349 -0.065237 0.897187 4 1 0 -1.873296 -0.094101 -0.866472 5 8 0 -0.210972 -1.098429 -0.008270 6 6 0 0.955526 0.618025 -0.008123 7 1 0 1.743687 1.359770 0.043772 8 6 0 1.095352 -0.524146 0.006631 9 1 0 2.096204 -0.937801 0.009173 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0891872 7.9487633 4.5727514 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 118.4136532112 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000171 0.000604 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.137067156877E-01 A.U. after 13 cycles NFock= 12 Conv=0.13D-08 -V/T= 1.0009 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 8 0.039148934 -0.009145345 -0.000800845 2 6 0.023199110 -0.012669389 0.027505962 3 1 -0.004659941 0.014884893 0.005223252 4 1 -0.010061306 -0.011713005 -0.000891323 5 8 -0.084074745 0.020606867 0.002221487 6 6 0.415344559 -0.080123469 -0.094265094 7 1 0.021301147 -0.005160269 -0.013032199 8 6 -0.359212159 0.072884188 0.078378782 9 1 -0.040985599 0.010435527 -0.004340021 ------------------------------------------------------------------- Cartesian Forces: Max 0.415344559 RMS 0.112520513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.430271090 RMS 0.076165511 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= -1.89D-01 DEPred=-1.99D-01 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0934D-01 Trust test= 9.52D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09825474 RMS(Int)= 0.03746370 Iteration 2 RMS(Cart)= 0.03875277 RMS(Int)= 0.00358866 Iteration 3 RMS(Cart)= 0.00293523 RMS(Int)= 0.00235506 Iteration 4 RMS(Cart)= 0.00000278 RMS(Int)= 0.00235506 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00235506 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74994 0.04398 0.09527 0.00000 0.09711 2.84705 R2 2.70574 -0.02640 0.00686 0.00000 0.00716 2.71290 R3 2.03340 0.01016 0.02279 0.00000 0.02279 2.05619 R4 2.03413 0.01079 0.02425 0.00000 0.02425 2.05838 R5 2.71763 0.03610 0.06163 0.00000 0.06237 2.77999 R6 2.69676 -0.00318 0.06448 0.00000 0.06303 2.75979 R7 2.04761 0.00851 0.05121 0.00000 0.05121 2.09882 R8 2.17468 0.43027 0.43504 0.00000 0.43348 2.60817 R9 2.04652 0.00703 0.04902 0.00000 0.04902 2.09553 A1 1.87007 -0.00812 -0.08214 0.00000 -0.07943 1.79063 A2 1.88961 -0.02374 -0.04204 0.00000 -0.04062 1.84899 A3 1.89208 -0.02275 -0.03710 0.00000 -0.03641 1.85567 A4 1.70819 0.10362 0.21460 0.00000 0.21821 1.92640 A5 1.92108 0.01139 0.02088 0.00000 0.01451 1.93559 A6 2.03601 -0.03136 -0.06864 0.00000 -0.07242 1.96359 A7 1.99762 -0.02905 -0.06441 0.00000 -0.06863 1.92899 A8 1.96554 -0.02659 -0.15147 0.00000 -0.15312 1.81242 A9 2.06133 0.00242 -0.06217 0.00000 -0.06144 1.99989 A10 2.01725 -0.05369 -0.04694 0.00000 -0.04843 1.96882 A11 2.20239 0.05131 0.10951 0.00000 0.11024 2.31263 A12 1.86299 -0.01519 0.06601 0.00000 0.06285 1.92583 A13 2.33546 -0.03530 -0.16539 0.00000 -0.16382 2.17164 A14 2.08452 0.05051 0.09944 0.00000 0.10103 2.18555 D1 2.09784 0.00524 0.00690 0.00000 0.00791 2.10575 D2 -2.10164 -0.00750 -0.01448 0.00000 -0.01544 -2.11708 D3 -0.02279 -0.00007 -0.00154 0.00000 -0.00169 -0.02448 D4 -3.07148 -0.00261 -0.00889 0.00000 -0.00892 -3.08040 D5 0.00306 -0.00009 0.00173 0.00000 0.00122 0.00428 D6 0.03477 0.00089 -0.00076 0.00000 -0.00061 0.03416 D7 -1.97328 -0.02296 -0.06023 0.00000 -0.05375 -2.02703 D8 2.03141 0.02245 0.05646 0.00000 0.05057 2.08198 D9 -0.03630 0.00177 0.00486 0.00000 0.00490 -0.03140 D10 3.12858 0.00001 -0.00117 0.00000 -0.00038 3.12820 D11 0.01928 -0.00024 -0.00136 0.00000 -0.00172 0.01756 D12 3.14157 0.00001 -0.00101 0.00000 -0.00060 3.14096 D13 3.08757 -0.00014 0.00177 0.00000 0.00136 3.08893 D14 -0.07332 0.00011 0.00212 0.00000 0.00247 -0.07085 Item Value Threshold Converged? Maximum Force 0.430271 0.000450 NO RMS Force 0.076166 0.000300 NO Maximum Displacement 0.430529 0.001800 NO RMS Displacement 0.136183 0.001200 NO Predicted change in Energy=-3.444777D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.506436 0.241852 0.241699 2 6 0 -2.828707 0.666476 -0.342356 3 1 0 -2.656028 1.640235 -0.796132 4 1 0 -3.081630 -0.075378 -1.098755 5 8 0 -3.861310 0.708276 0.704614 6 6 0 -1.816136 0.082268 1.634385 7 1 0 -0.946099 -0.176007 2.274589 8 6 0 -3.138315 0.353408 1.922876 9 1 0 -3.598252 0.294441 2.930178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.506595 0.000000 3 H 2.086655 1.088088 0.000000 4 H 2.092532 1.089246 1.793334 0.000000 5 O 2.444846 1.471110 2.138572 2.115220 0.000000 6 C 1.435603 2.296542 3.006675 3.016021 2.332187 7 H 2.149704 3.332026 3.956251 3.993754 3.427132 8 C 2.345599 2.307628 3.046560 3.052430 1.460416 9 H 3.406814 3.382321 4.072387 4.078721 2.278945 6 7 8 9 6 C 0.000000 7 H 1.110645 0.000000 8 C 1.380182 2.282498 0.000000 9 H 2.213602 2.772190 1.108907 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 8 0 -0.320436 1.222596 -0.009549 2 6 0 -1.179852 -0.014647 0.011892 3 1 0 -1.784314 0.056995 0.913795 4 1 0 -1.804556 0.031077 -0.879237 5 8 0 -0.339835 -1.222173 -0.008540 6 6 0 1.008873 0.680478 -0.007871 7 1 0 1.817668 1.440178 0.039461 8 6 0 1.023786 -0.699552 0.006194 9 1 0 1.936520 -1.329300 0.009410 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3935987 7.8066405 4.1529408 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.5292688487 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999189 -0.000172 -0.000372 0.040265 Ang= -4.62 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) = -0.727152941056E-01 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9952 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.041325005 0.004341972 0.032410439 2 6 0.015696739 -0.007249953 0.002932244 3 1 -0.002948635 0.007088628 0.005951674 4 1 -0.004593915 -0.006164317 0.002446031 5 8 0.038426524 -0.011466902 0.029476185 6 6 -0.018563536 0.010266079 -0.007490790 7 1 -0.015842051 0.003596107 -0.015859667 8 6 0.034245796 -0.006066793 -0.021972041 9 1 -0.005095917 0.005655179 -0.027894076 ------------------------------------------------------------------- Cartesian Forces: Max 0.041325005 RMS 0.018530154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047093747 RMS 0.015750164 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 --- 0.01366 0.03835 0.04467 0.05814 0.07449 Eigenvalues --- 0.09806 0.12128 0.12433 0.15974 0.16350 Eigenvalues --- 0.22555 0.25759 0.37198 0.37230 0.37230 Eigenvalues --- 0.37648 0.38766 0.39132 0.41682 0.44703 Eigenvalues --- 1.06622 RFO step: Lambda=-1.54126223D-02 EMin= 1.36573410D-02 Quartic linear search produced a step of -0.17350. Iteration 1 RMS(Cart)= 0.04378202 RMS(Int)= 0.00136652 Iteration 2 RMS(Cart)= 0.00146215 RMS(Int)= 0.00057882 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00057882 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84705 -0.02929 -0.01685 -0.04778 -0.06457 2.78249 R2 2.71290 -0.03438 -0.00124 -0.07630 -0.07766 2.63523 R3 2.05619 0.00339 -0.00395 0.00965 0.00570 2.06189 R4 2.05838 0.00357 -0.00421 0.01016 0.00596 2.06433 R5 2.77999 -0.02375 -0.01082 -0.03768 -0.04833 2.73166 R6 2.75979 -0.04408 -0.01094 -0.08626 -0.09717 2.66262 R7 2.09882 -0.02239 -0.00888 -0.04869 -0.05757 2.04124 R8 2.60817 -0.04709 -0.07521 0.02199 -0.05336 2.55481 R9 2.09553 -0.02353 -0.00850 -0.05157 -0.06008 2.03546 A1 1.79063 0.00795 0.01378 0.03795 0.05184 1.84247 A2 1.84899 0.00709 0.00705 0.01726 0.02238 1.87137 A3 1.85567 0.00632 0.00632 0.01698 0.02218 1.87785 A4 1.92640 -0.01626 -0.03786 -0.02841 -0.06678 1.85962 A5 1.93559 0.00674 -0.00252 0.05935 0.05684 1.99243 A6 1.96359 -0.00293 0.01256 -0.04022 -0.02771 1.93588 A7 1.92899 -0.00048 0.01191 -0.02072 -0.00868 1.92030 A8 1.81242 0.00597 0.02657 0.02173 0.04878 1.86120 A9 1.99989 -0.00211 0.01066 -0.00312 0.00757 2.00746 A10 1.96882 -0.00291 0.00840 -0.03212 -0.02385 1.94498 A11 2.31263 0.00509 -0.01913 0.03603 0.01694 2.32956 A12 1.92583 0.00528 -0.01090 0.00115 -0.00973 1.91610 A13 2.17164 -0.02025 0.02842 -0.09255 -0.06414 2.10751 A14 2.18555 0.01498 -0.01753 0.09136 0.07382 2.25937 D1 2.10575 -0.00785 -0.00137 -0.04786 -0.05008 2.05567 D2 -2.11708 0.00635 0.00268 0.03672 0.04006 -2.07702 D3 -0.02448 0.00058 0.00029 0.00631 0.00639 -0.01809 D4 -3.08040 -0.00119 0.00155 -0.01495 -0.01335 -3.09375 D5 0.00428 0.00001 -0.00021 -0.00138 -0.00163 0.00265 D6 0.03416 -0.00074 0.00011 -0.00805 -0.00771 0.02645 D7 -2.02703 0.00307 0.00933 0.01503 0.02237 -2.00465 D8 2.08198 -0.00324 -0.00877 -0.01725 -0.02479 2.05719 D9 -0.03140 0.00031 -0.00085 0.00660 0.00575 -0.02565 D10 3.12820 0.00016 0.00007 0.00769 0.00755 3.13575 D11 0.01756 -0.00023 0.00030 -0.00347 -0.00301 0.01454 D12 3.14096 -0.00053 0.00010 -0.00690 -0.00688 3.13409 D13 3.08893 0.00086 -0.00024 0.01086 0.01076 3.09969 D14 -0.07085 0.00056 -0.00043 0.00743 0.00690 -0.06395 Item Value Threshold Converged? Maximum Force 0.047094 0.000450 NO RMS Force 0.015750 0.000300 NO Maximum Displacement 0.139500 0.001800 NO RMS Displacement 0.044121 0.001200 NO Predicted change in Energy=-9.662842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.544321 0.248191 0.272325 2 6 0 -2.819546 0.660510 -0.337460 3 1 0 -2.669326 1.655750 -0.758692 4 1 0 -3.094907 -0.099184 -1.072563 5 8 0 -3.794432 0.693381 0.729349 6 6 0 -1.814084 0.086798 1.630937 7 1 0 -0.959844 -0.173865 2.238483 8 6 0 -3.109620 0.351644 1.912362 9 1 0 -3.626833 0.312349 2.856358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.472428 0.000000 3 H 2.076019 1.091103 0.000000 4 H 2.081757 1.092399 1.832875 0.000000 5 O 2.338816 1.445533 2.099115 2.089110 0.000000 6 C 1.394505 2.283569 2.983853 2.997334 2.258889 7 H 2.094164 3.284838 3.905494 3.940444 3.326333 8 C 2.269490 2.289376 3.004844 3.018815 1.408997 9 H 3.319367 3.312613 3.973680 3.986066 2.167358 6 7 8 9 6 C 0.000000 7 H 1.080178 0.000000 8 C 1.351946 2.236974 0.000000 9 H 2.199679 2.780468 1.077117 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 8 0 -0.304074 1.171396 -0.007306 2 6 0 -1.183307 -0.009596 0.008417 3 1 0 -1.762922 0.031457 0.931925 4 1 0 -1.788368 0.017101 -0.900717 5 8 0 -0.317931 -1.167379 -0.006735 6 6 0 0.996937 0.669385 -0.005948 7 1 0 1.775237 1.417534 0.030201 8 6 0 1.004946 -0.682489 0.005492 9 1 0 1.840645 -1.362034 0.003149 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6266396 8.3798358 4.3756297 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 116.9961418009 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 -0.000012 0.000695 Ang= -0.09 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) = -0.855032307505E-01 A.U. after 12 cycles NFock= 11 Conv=0.60D-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 8 -0.003325456 0.000593950 -0.000487722 2 6 0.011566549 -0.003837163 -0.002169621 3 1 -0.001741555 0.004625225 0.001634447 4 1 -0.002732351 -0.003308224 0.000165431 5 8 -0.006421522 0.000484552 0.011804863 6 6 0.000327858 0.002087425 0.006696176 7 1 -0.002732762 0.000000708 -0.006271201 8 6 0.012361032 -0.004241821 -0.000698620 9 1 -0.007301793 0.003595350 -0.010673755 ------------------------------------------------------------------- Cartesian Forces: Max 0.012361032 RMS 0.005573659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014284490 RMS 0.003969390 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 2 3 4 DE= -1.28D-02 DEPred=-9.66D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-01 DXNew= 8.4853D-01 7.5179D-01 Trust test= 1.32D+00 RLast= 2.51D-01 DXMaxT set to 7.52D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01366 0.03723 0.04649 0.05902 0.07982 Eigenvalues --- 0.09905 0.11465 0.11952 0.14914 0.16166 Eigenvalues --- 0.22467 0.24754 0.35300 0.37230 0.37231 Eigenvalues --- 0.37306 0.38767 0.39064 0.41521 0.46384 Eigenvalues --- 0.95456 RFO step: Lambda=-2.38887930D-03 EMin= 1.36582686D-02 Quartic linear search produced a step of 0.19767. Iteration 1 RMS(Cart)= 0.02913404 RMS(Int)= 0.00107655 Iteration 2 RMS(Cart)= 0.00103098 RMS(Int)= 0.00019020 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00019020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78249 -0.00374 -0.01276 0.00054 -0.01217 2.77031 R2 2.63523 -0.00039 -0.01535 0.01374 -0.00161 2.63362 R3 2.06189 0.00335 0.00113 0.00911 0.01023 2.07212 R4 2.06433 0.00288 0.00118 0.00745 0.00862 2.07296 R5 2.73166 0.00334 -0.00955 0.01899 0.00947 2.74113 R6 2.66262 -0.00770 -0.01921 -0.00526 -0.02449 2.63812 R7 2.04124 -0.00569 -0.01138 -0.00898 -0.02036 2.02088 R8 2.55481 -0.00257 -0.01055 0.00458 -0.00601 2.54880 R9 2.03546 -0.00598 -0.01188 -0.00936 -0.02123 2.01422 A1 1.84247 -0.00020 0.01025 -0.00408 0.00626 1.84873 A2 1.87137 0.00159 0.00442 0.01040 0.01428 1.88565 A3 1.87785 0.00121 0.00438 0.00744 0.01146 1.88931 A4 1.85962 0.00040 -0.01320 0.00902 -0.00424 1.85537 A5 1.99243 0.00263 0.01124 0.01411 0.02479 2.01722 A6 1.93588 -0.00334 -0.00548 -0.02308 -0.02873 1.90715 A7 1.92030 -0.00234 -0.00172 -0.01612 -0.01796 1.90234 A8 1.86120 -0.00247 0.00964 -0.01377 -0.00411 1.85709 A9 2.00746 -0.00269 0.00150 -0.01631 -0.01488 1.99258 A10 1.94498 -0.00184 -0.00471 -0.00641 -0.01121 1.93377 A11 2.32956 0.00457 0.00335 0.02351 0.02682 2.35638 A12 1.91610 0.00410 -0.00192 0.01555 0.01357 1.92967 A13 2.10751 -0.01428 -0.01268 -0.07422 -0.08688 2.02063 A14 2.25937 0.01018 0.01459 0.05872 0.07334 2.33271 D1 2.05567 -0.00274 -0.00990 -0.01192 -0.02220 2.03347 D2 -2.07702 0.00203 0.00792 0.01534 0.02360 -2.05342 D3 -0.01809 0.00012 0.00126 0.00499 0.00623 -0.01186 D4 -3.09375 -0.00087 -0.00264 -0.01428 -0.01657 -3.11032 D5 0.00265 0.00014 -0.00032 0.00157 0.00111 0.00376 D6 0.02645 -0.00031 -0.00152 -0.00953 -0.01097 0.01547 D7 -2.00465 -0.00070 0.00442 -0.01506 -0.01082 -2.01547 D8 2.05719 0.00014 -0.00490 -0.00399 -0.00888 2.04831 D9 -0.02565 0.00038 0.00114 0.01075 0.01189 -0.01376 D10 3.13575 0.00009 0.00149 0.00751 0.00917 -3.13826 D11 0.01454 -0.00028 -0.00060 -0.00764 -0.00819 0.00635 D12 3.13409 -0.00033 -0.00136 -0.00607 -0.00741 3.12667 D13 3.09969 0.00067 0.00213 0.01047 0.01275 3.11244 D14 -0.06395 0.00062 0.00136 0.01204 0.01352 -0.05043 Item Value Threshold Converged? Maximum Force 0.014284 0.000450 NO RMS Force 0.003969 0.000300 NO Maximum Displacement 0.098231 0.001800 NO RMS Displacement 0.029190 0.001200 NO Predicted change in Energy=-1.708876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.539241 0.250265 0.276781 2 6 0 -2.810585 0.656207 -0.329858 3 1 0 -2.684367 1.665418 -0.739633 4 1 0 -3.108255 -0.114250 -1.051741 5 8 0 -3.781695 0.694723 0.746959 6 6 0 -1.798846 0.088158 1.636412 7 1 0 -0.942050 -0.181934 2.216562 8 6 0 -3.093266 0.349139 1.911241 9 1 0 -3.674608 0.327847 2.804376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.465986 0.000000 3 H 2.084963 1.096519 0.000000 4 H 2.087976 1.096962 1.855885 0.000000 5 O 2.333926 1.450542 2.087183 2.084053 0.000000 6 C 1.393654 2.283093 2.986216 2.996946 2.256267 7 H 2.075134 3.267745 3.897110 3.921584 3.315395 8 C 2.257484 2.279633 2.987795 2.999036 1.396036 9 H 3.309766 3.267687 3.915313 3.922479 2.092614 6 7 8 9 6 C 0.000000 7 H 1.069403 0.000000 8 C 1.348765 2.236737 0.000000 9 H 2.222628 2.841175 1.065881 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 8 0 -0.276790 1.175154 -0.005364 2 6 0 -1.180368 0.020789 0.004815 3 1 0 -1.755047 0.047616 0.938290 4 1 0 -1.773898 0.040983 -0.917487 5 8 0 -0.335167 -1.158041 -0.003337 6 6 0 1.014228 0.650237 -0.002692 7 1 0 1.787134 1.388934 0.021077 8 6 0 0.982927 -0.698151 0.003279 9 1 0 1.736742 -1.451677 -0.004683 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7232550 8.3821865 4.4040855 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 117.1877662593 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000199 0.000193 0.011244 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.875742170938E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 0.9943 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000648084 0.000880255 -0.004844290 2 6 0.005518505 -0.001220577 -0.003593498 3 1 -0.000396336 0.001050137 0.000744811 4 1 -0.000439613 -0.000871627 0.000538403 5 8 -0.006340775 0.001651646 0.000893887 6 6 -0.001295387 0.001212826 0.005630284 7 1 0.000573951 -0.000768783 -0.001830920 8 6 0.007122943 -0.003438268 0.003862731 9 1 -0.004095203 0.001504392 -0.001401406 ------------------------------------------------------------------- Cartesian Forces: Max 0.007122943 RMS 0.003066589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004593187 RMS 0.001694920 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -2.07D-03 DEPred=-1.71D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.2644D+00 4.3104D-01 Trust test= 1.21D+00 RLast= 1.44D-01 DXMaxT set to 7.52D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01362 0.03694 0.04813 0.05946 0.08059 Eigenvalues --- 0.09028 0.10906 0.11874 0.12338 0.16045 Eigenvalues --- 0.22559 0.24316 0.36203 0.37230 0.37276 Eigenvalues --- 0.37340 0.38830 0.39255 0.41542 0.55069 Eigenvalues --- 0.96040 RFO step: Lambda=-3.42844201D-04 EMin= 1.36207278D-02 Quartic linear search produced a step of 0.37179. Iteration 1 RMS(Cart)= 0.01503968 RMS(Int)= 0.00034743 Iteration 2 RMS(Cart)= 0.00031860 RMS(Int)= 0.00009721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77031 -0.00174 -0.00453 -0.00487 -0.00940 2.76091 R2 2.63362 0.00459 -0.00060 0.01232 0.01173 2.64536 R3 2.07212 0.00064 0.00381 -0.00036 0.00345 2.07557 R4 2.07296 0.00038 0.00321 -0.00087 0.00234 2.07530 R5 2.74113 0.00403 0.00352 0.00849 0.01199 2.75311 R6 2.63812 0.00341 -0.00911 0.01333 0.00421 2.64234 R7 2.02088 -0.00034 -0.00757 0.00208 -0.00549 2.01539 R8 2.54880 0.00026 -0.00223 0.00042 -0.00180 2.54700 R9 2.01422 0.00103 -0.00789 0.00708 -0.00081 2.01341 A1 1.84873 0.00073 0.00233 0.00379 0.00614 1.85487 A2 1.88565 0.00028 0.00531 -0.00007 0.00513 1.89078 A3 1.88931 0.00004 0.00426 -0.00176 0.00241 1.89172 A4 1.85537 0.00024 -0.00158 -0.00171 -0.00334 1.85203 A5 2.01722 0.00096 0.00922 0.00607 0.01506 2.03228 A6 1.90715 -0.00093 -0.01068 -0.00236 -0.01308 1.89407 A7 1.90234 -0.00062 -0.00668 -0.00076 -0.00746 1.89488 A8 1.85709 -0.00061 -0.00153 0.00182 0.00026 1.85736 A9 1.99258 -0.00165 -0.00553 -0.00868 -0.01429 1.97830 A10 1.93377 -0.00041 -0.00417 -0.00013 -0.00432 1.92945 A11 2.35638 0.00208 0.00997 0.00902 0.01893 2.37531 A12 1.92967 0.00006 0.00505 -0.00369 0.00137 1.93104 A13 2.02063 -0.00452 -0.03230 -0.01344 -0.04575 1.97488 A14 2.33271 0.00446 0.02727 0.01717 0.04443 2.37714 D1 2.03347 -0.00079 -0.00826 -0.00024 -0.00863 2.02484 D2 -2.05342 0.00060 0.00878 0.00607 0.01498 -2.03843 D3 -0.01186 0.00003 0.00232 0.00342 0.00577 -0.00609 D4 -3.11032 -0.00044 -0.00616 -0.00730 -0.01311 -3.12343 D5 0.00376 0.00008 0.00041 -0.00063 -0.00031 0.00345 D6 0.01547 -0.00013 -0.00408 -0.00488 -0.00894 0.00654 D7 -2.01547 -0.00011 -0.00402 -0.00270 -0.00671 -2.02218 D8 2.04831 -0.00026 -0.00330 -0.00822 -0.01156 2.03675 D9 -0.01376 0.00019 0.00442 0.00469 0.00909 -0.00466 D10 -3.13826 -0.00001 0.00341 0.00229 0.00592 -3.13234 D11 0.00635 -0.00016 -0.00304 -0.00258 -0.00558 0.00077 D12 3.12667 -0.00006 -0.00276 -0.00008 -0.00280 3.12387 D13 3.11244 0.00040 0.00474 0.00556 0.01044 3.12288 D14 -0.05043 0.00050 0.00503 0.00806 0.01322 -0.03720 Item Value Threshold Converged? Maximum Force 0.004593 0.000450 NO RMS Force 0.001695 0.000300 NO Maximum Displacement 0.056395 0.001800 NO RMS Displacement 0.015031 0.001200 NO Predicted change in Energy=-3.517987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.538424 0.254591 0.275744 2 6 0 -2.805995 0.655210 -0.330325 3 1 0 -2.690084 1.669689 -0.734993 4 1 0 -3.110952 -0.123365 -1.042270 5 8 0 -3.777328 0.697913 0.754666 6 6 0 -1.791916 0.089426 1.642521 7 1 0 -0.927792 -0.189292 2.202006 8 6 0 -3.085970 0.346463 1.918132 9 1 0 -3.704451 0.334937 2.785617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.461010 0.000000 3 H 2.085764 1.098343 0.000000 4 H 2.086350 1.098200 1.867242 0.000000 5 O 2.332078 1.456886 2.084593 2.085073 0.000000 6 C 1.399863 2.289233 2.992742 2.998872 2.258407 7 H 2.068911 3.263975 3.897108 3.910993 3.316894 8 C 2.258490 2.286759 2.991107 2.997556 1.398266 9 H 3.316262 3.258665 3.899384 3.900641 2.064420 6 7 8 9 6 C 0.000000 7 H 1.066498 0.000000 8 C 1.347815 2.241729 0.000000 9 H 2.241592 2.885352 1.065450 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 8 0 -0.297043 1.169143 -0.003418 2 6 0 -1.183149 0.007533 0.002006 3 1 0 -1.756499 0.014747 0.938796 4 1 0 -1.766528 0.012492 -0.928418 5 8 0 -0.315573 -1.162860 -0.000621 6 6 0 1.009309 0.666099 -0.000647 7 1 0 1.755553 1.427897 0.013621 8 6 0 0.997283 -0.681660 0.001551 9 1 0 1.727734 -1.457231 -0.009152 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7004550 8.3744659 4.3976902 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 117.1433974211 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000113 0.000224 -0.007351 Ang= -0.84 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) = -0.879761028914E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 8 0.000176021 0.000365168 -0.001936064 2 6 0.001539166 -0.000240064 -0.000598235 3 1 -0.000100403 -0.000345502 0.000192999 4 1 0.000089811 0.000210451 0.000407603 5 8 -0.002610596 0.000890937 -0.001757829 6 6 -0.002838609 0.001260946 0.001858937 7 1 0.001007374 -0.000694273 -0.000240601 8 6 0.003912011 -0.001938090 0.000994814 9 1 -0.001174775 0.000490426 0.001078377 ------------------------------------------------------------------- Cartesian Forces: Max 0.003912011 RMS 0.001430781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834128 RMS 0.000730624 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.02D-04 DEPred=-3.52D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 8.26D-02 DXNew= 1.2644D+00 2.4787D-01 Trust test= 1.14D+00 RLast= 8.26D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01356 0.03668 0.04901 0.05768 0.08100 Eigenvalues --- 0.08833 0.10786 0.11825 0.12082 0.16149 Eigenvalues --- 0.22670 0.24184 0.36600 0.37228 0.37242 Eigenvalues --- 0.37378 0.38835 0.39641 0.42070 0.48128 Eigenvalues --- 0.95479 RFO step: Lambda=-4.47921721D-05 EMin= 1.35617430D-02 Quartic linear search produced a step of 0.21601. Iteration 1 RMS(Cart)= 0.00394204 RMS(Int)= 0.00003030 Iteration 2 RMS(Cart)= 0.00001984 RMS(Int)= 0.00002012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76091 -0.00075 -0.00203 -0.00147 -0.00351 2.75740 R2 2.64536 0.00162 0.00253 0.00188 0.00441 2.64977 R3 2.07557 -0.00040 0.00074 -0.00153 -0.00078 2.07479 R4 2.07530 -0.00044 0.00051 -0.00150 -0.00099 2.07430 R5 2.75311 0.00096 0.00259 0.00073 0.00332 2.75644 R6 2.64234 0.00283 0.00091 0.00571 0.00662 2.64896 R7 2.01539 0.00087 -0.00119 0.00273 0.00154 2.01693 R8 2.54700 -0.00119 -0.00039 -0.00141 -0.00180 2.54520 R9 2.01341 0.00155 -0.00018 0.00409 0.00391 2.01732 A1 1.85487 0.00005 0.00133 -0.00118 0.00014 1.85501 A2 1.89078 -0.00003 0.00111 0.00009 0.00119 1.89197 A3 1.89172 -0.00011 0.00052 -0.00055 -0.00004 1.89169 A4 1.85203 0.00040 -0.00072 0.00247 0.00174 1.85378 A5 2.03228 0.00010 0.00325 -0.00081 0.00242 2.03470 A6 1.89407 -0.00014 -0.00282 0.00007 -0.00277 1.89130 A7 1.89488 -0.00018 -0.00161 -0.00092 -0.00253 1.89234 A8 1.85736 -0.00063 0.00006 -0.00218 -0.00213 1.85523 A9 1.97830 -0.00093 -0.00309 -0.00444 -0.00754 1.97075 A10 1.92945 0.00036 -0.00093 0.00153 0.00059 1.93004 A11 2.37531 0.00058 0.00409 0.00296 0.00703 2.38234 A12 1.93104 -0.00018 0.00029 -0.00062 -0.00032 1.93072 A13 1.97488 -0.00037 -0.00988 0.00130 -0.00859 1.96629 A14 2.37714 0.00055 0.00960 -0.00064 0.00895 2.38610 D1 2.02484 0.00002 -0.00186 0.00312 0.00125 2.02610 D2 -2.03843 0.00005 0.00324 0.00180 0.00505 -2.03338 D3 -0.00609 -0.00001 0.00125 0.00173 0.00299 -0.00311 D4 -3.12343 -0.00017 -0.00283 -0.00318 -0.00592 -3.12935 D5 0.00345 0.00003 -0.00007 -0.00100 -0.00108 0.00237 D6 0.00654 -0.00002 -0.00193 -0.00185 -0.00378 0.00276 D7 -2.02218 -0.00012 -0.00145 -0.00326 -0.00471 -2.02689 D8 2.03675 -0.00003 -0.00250 -0.00166 -0.00416 2.03259 D9 -0.00466 0.00004 0.00196 0.00132 0.00327 -0.00139 D10 -3.13234 -0.00009 0.00128 -0.00070 0.00064 -3.13170 D11 0.00077 -0.00005 -0.00121 -0.00020 -0.00139 -0.00062 D12 3.12387 0.00012 -0.00060 0.00250 0.00191 3.12579 D13 3.12288 0.00020 0.00226 0.00259 0.00488 3.12776 D14 -0.03720 0.00036 0.00286 0.00530 0.00819 -0.02902 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000731 0.000300 NO Maximum Displacement 0.013505 0.001800 NO RMS Displacement 0.003946 0.001200 NO Predicted change in Energy=-3.544298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.537736 0.257352 0.275340 2 6 0 -2.804243 0.655264 -0.330265 3 1 0 -2.691155 1.669377 -0.735525 4 1 0 -3.109666 -0.125542 -1.038747 5 8 0 -3.778221 0.699901 0.754637 6 6 0 -1.791763 0.090312 1.644182 7 1 0 -0.923430 -0.192693 2.196506 8 6 0 -3.085101 0.345373 1.920336 9 1 0 -3.711598 0.336230 2.784635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.459155 0.000000 3 H 2.084716 1.097930 0.000000 4 H 2.084322 1.097674 1.867841 0.000000 5 O 2.333527 1.458643 2.083789 2.084357 0.000000 6 C 1.402198 2.289700 2.994220 2.996926 2.260288 7 H 2.066589 3.262064 3.897302 3.905253 3.320473 8 C 2.260110 2.289131 2.993623 2.996420 1.401770 9 H 3.320912 3.260013 3.900014 3.897923 2.063393 6 7 8 9 6 C 0.000000 7 H 1.067313 0.000000 8 C 1.346862 2.244684 0.000000 9 H 2.246525 2.898196 1.067519 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 8 0 -0.305595 1.167392 -0.002239 2 6 0 -1.183137 0.001612 0.000850 3 1 0 -1.758005 0.003011 0.936250 4 1 0 -1.762321 0.001773 -0.931585 5 8 0 -0.309058 -1.166131 0.000387 6 6 0 1.006202 0.672073 -0.000163 7 1 0 1.742236 1.444932 0.009891 8 6 0 1.003779 -0.674787 0.000881 9 1 0 1.734247 -1.453191 -0.009142 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6905261 8.3638886 4.3923037 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 117.1080385494 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000025 0.000147 -0.003170 Ang= -0.36 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) = -0.880193722223E-01 A.U. after 11 cycles NFock= 10 Conv=0.25D-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 8 0.000009389 0.000178038 -0.000302266 2 6 0.000163658 0.000050679 -0.000042950 3 1 -0.000011219 -0.000229406 -0.000028002 4 1 0.000044152 0.000129562 0.000040634 5 8 -0.000269945 0.000105284 -0.000594910 6 6 -0.001850157 0.000911757 0.000618911 7 1 0.000424698 -0.000441860 0.000011250 8 6 0.001530075 -0.000999257 -0.000216939 9 1 -0.000040652 0.000295204 0.000514272 ------------------------------------------------------------------- Cartesian Forces: Max 0.001850157 RMS 0.000590646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001302636 RMS 0.000297604 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 3 4 5 6 7 DE= -4.33D-05 DEPred=-3.54D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 1.2644D+00 7.5440D-02 Trust test= 1.22D+00 RLast= 2.51D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01334 0.03674 0.04799 0.05127 0.08103 Eigenvalues --- 0.09485 0.10777 0.11851 0.12121 0.15643 Eigenvalues --- 0.22557 0.24806 0.34906 0.37204 0.37249 Eigenvalues --- 0.37378 0.38114 0.38868 0.41684 0.45552 Eigenvalues --- 0.97349 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.17656964D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28364 -0.28364 Iteration 1 RMS(Cart)= 0.00141660 RMS(Int)= 0.00000503 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75740 -0.00024 -0.00099 -0.00009 -0.00108 2.75632 R2 2.64977 0.00034 0.00125 0.00010 0.00136 2.65113 R3 2.07479 -0.00020 -0.00022 -0.00042 -0.00064 2.07414 R4 2.07430 -0.00013 -0.00028 -0.00016 -0.00044 2.07386 R5 2.75644 0.00000 0.00094 -0.00035 0.00059 2.75702 R6 2.64896 0.00072 0.00188 0.00056 0.00244 2.65140 R7 2.01693 0.00047 0.00044 0.00107 0.00150 2.01843 R8 2.54520 -0.00130 -0.00051 -0.00129 -0.00180 2.54340 R9 2.01732 0.00044 0.00111 0.00052 0.00163 2.01895 A1 1.85501 0.00005 0.00004 0.00017 0.00021 1.85522 A2 1.89197 0.00004 0.00034 0.00006 0.00040 1.89237 A3 1.89169 0.00005 -0.00001 0.00028 0.00027 1.89195 A4 1.85378 -0.00018 0.00049 -0.00049 0.00001 1.85378 A5 2.03470 -0.00008 0.00069 -0.00115 -0.00047 2.03424 A6 1.89130 0.00010 -0.00078 0.00087 0.00008 1.89138 A7 1.89234 0.00006 -0.00072 0.00047 -0.00025 1.89209 A8 1.85523 -0.00005 -0.00060 0.00036 -0.00024 1.85498 A9 1.97075 -0.00032 -0.00214 -0.00082 -0.00296 1.96779 A10 1.93004 0.00020 0.00017 0.00025 0.00042 1.93045 A11 2.38234 0.00012 0.00199 0.00058 0.00257 2.38491 A12 1.93072 -0.00002 -0.00009 -0.00029 -0.00039 1.93033 A13 1.96629 0.00019 -0.00244 0.00202 -0.00042 1.96588 A14 2.38610 -0.00016 0.00254 -0.00171 0.00083 2.38693 D1 2.02610 0.00005 0.00036 0.00171 0.00207 2.02816 D2 -2.03338 0.00001 0.00143 0.00050 0.00193 -2.03145 D3 -0.00311 0.00001 0.00085 0.00092 0.00177 -0.00133 D4 -3.12935 -0.00009 -0.00168 -0.00179 -0.00345 -3.13280 D5 0.00237 0.00000 -0.00031 -0.00080 -0.00111 0.00125 D6 0.00276 -0.00001 -0.00107 -0.00072 -0.00180 0.00096 D7 -2.02689 -0.00001 -0.00134 -0.00097 -0.00231 -2.02920 D8 2.03259 -0.00002 -0.00118 -0.00043 -0.00161 2.03098 D9 -0.00139 0.00001 0.00093 0.00025 0.00118 -0.00022 D10 -3.13170 -0.00010 0.00018 -0.00149 -0.00130 -3.13301 D11 -0.00062 -0.00001 -0.00040 0.00035 -0.00004 -0.00066 D12 3.12579 0.00015 0.00054 0.00274 0.00328 3.12907 D13 3.12776 0.00012 0.00138 0.00166 0.00305 3.13081 D14 -0.02902 0.00028 0.00232 0.00404 0.00637 -0.02265 Item Value Threshold Converged? Maximum Force 0.001303 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.003748 0.001800 NO RMS Displacement 0.001417 0.001200 NO Predicted change in Energy=-5.464565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.537712 0.259271 0.275742 2 6 0 -2.803794 0.655474 -0.330491 3 1 0 -2.691721 1.668880 -0.736875 4 1 0 -3.108557 -0.125959 -1.038204 5 8 0 -3.778465 0.700291 0.754201 6 6 0 -1.792548 0.090777 1.644990 7 1 0 -0.922521 -0.194676 2.194922 8 6 0 -3.085156 0.344661 1.921003 9 1 0 -3.712437 0.336854 2.785811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458581 0.000000 3 H 2.084257 1.097588 0.000000 4 H 2.083845 1.097440 1.867083 0.000000 5 O 2.333323 1.458955 2.083863 2.084269 0.000000 6 C 1.402915 2.289984 2.995363 2.996395 2.260283 7 H 2.065861 3.261849 3.898506 3.903406 3.321606 8 C 2.260256 2.290195 2.995440 2.996487 1.403060 9 H 3.322032 3.261670 3.901984 3.898969 2.064919 6 7 8 9 6 C 0.000000 7 H 1.068109 0.000000 8 C 1.345911 2.245643 0.000000 9 H 2.246776 2.900915 1.068380 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 8 0 -0.308588 1.166394 -0.001418 2 6 0 -1.183376 -0.000739 0.000301 3 1 0 -1.759679 -0.000942 0.934419 4 1 0 -1.761262 -0.001909 -0.932663 5 8 0 -0.306703 -1.166927 0.000703 6 6 0 1.005005 0.673807 -0.000162 7 1 0 1.737541 1.451104 0.007398 8 6 0 1.006205 -0.672104 0.000560 9 1 0 1.738735 -1.449772 -0.007637 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841787 8.3661764 4.3911940 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 117.0998593776 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000007 0.000071 -0.001185 Ang= -0.14 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) = -0.880264359507E-01 A.U. after 10 cycles NFock= 9 Conv=0.53D-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 8 0.000075602 0.000066699 0.000094809 2 6 -0.000139136 0.000055881 0.000172398 3 1 0.000005733 -0.000063819 -0.000052772 4 1 -0.000001435 0.000025403 -0.000045790 5 8 0.000173137 -0.000093893 -0.000031984 6 6 -0.000540093 0.000545297 0.000151913 7 1 0.000051239 -0.000269540 -0.000013697 8 6 0.000189169 -0.000508491 -0.000378169 9 1 0.000185784 0.000242462 0.000103293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000545297 RMS 0.000223584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000508791 RMS 0.000111330 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 3 4 5 6 7 8 DE= -7.06D-06 DEPred=-5.46D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.2644D+00 3.4784D-02 Trust test= 1.29D+00 RLast= 1.16D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01298 0.03404 0.03803 0.04959 0.08107 Eigenvalues --- 0.09029 0.10879 0.11834 0.12184 0.15238 Eigenvalues --- 0.22650 0.24959 0.35583 0.37222 0.37278 Eigenvalues --- 0.37442 0.38840 0.40174 0.42328 0.50996 Eigenvalues --- 0.91768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.59523942D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72021 -0.87164 0.15143 Iteration 1 RMS(Cart)= 0.00105985 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75632 0.00001 -0.00025 0.00011 -0.00014 2.75618 R2 2.65113 -0.00006 0.00031 -0.00003 0.00028 2.65141 R3 2.07414 -0.00004 -0.00035 0.00005 -0.00030 2.07384 R4 2.07386 0.00001 -0.00017 0.00010 -0.00006 2.07380 R5 2.75702 -0.00015 -0.00008 -0.00012 -0.00020 2.75683 R6 2.65140 -0.00009 0.00075 -0.00035 0.00040 2.65180 R7 2.01843 0.00011 0.00085 -0.00006 0.00079 2.01923 R8 2.54340 -0.00051 -0.00102 -0.00010 -0.00112 2.54228 R9 2.01895 -0.00003 0.00058 -0.00023 0.00036 2.01930 A1 1.85522 -0.00005 0.00013 -0.00036 -0.00023 1.85499 A2 1.89237 0.00001 0.00011 -0.00001 0.00010 1.89247 A3 1.89195 0.00003 0.00020 0.00000 0.00020 1.89216 A4 1.85378 -0.00008 -0.00026 0.00037 0.00011 1.85389 A5 2.03424 -0.00006 -0.00070 -0.00021 -0.00091 2.03332 A6 1.89138 0.00006 0.00048 0.00003 0.00051 1.89189 A7 1.89209 0.00003 0.00020 -0.00013 0.00008 1.89217 A8 1.85498 0.00000 0.00015 -0.00035 -0.00020 1.85479 A9 1.96779 -0.00007 -0.00099 -0.00029 -0.00128 1.96651 A10 1.93045 0.00006 0.00021 0.00001 0.00022 1.93067 A11 2.38491 0.00001 0.00079 0.00029 0.00108 2.38599 A12 1.93033 0.00007 -0.00023 0.00033 0.00010 1.93043 A13 1.96588 0.00010 0.00100 -0.00026 0.00074 1.96662 A14 2.38693 -0.00017 -0.00076 -0.00005 -0.00081 2.38612 D1 2.02816 0.00004 0.00130 0.00062 0.00191 2.03007 D2 -2.03145 -0.00001 0.00063 0.00035 0.00097 -2.03048 D3 -0.00133 0.00000 0.00082 0.00039 0.00122 -0.00012 D4 -3.13280 -0.00007 -0.00159 -0.00143 -0.00303 -3.13583 D5 0.00125 0.00000 -0.00064 -0.00033 -0.00096 0.00029 D6 0.00096 -0.00001 -0.00072 -0.00032 -0.00104 -0.00008 D7 -2.02920 -0.00001 -0.00095 -0.00052 -0.00146 -2.03066 D8 2.03098 0.00000 -0.00053 -0.00019 -0.00071 2.03027 D9 -0.00022 0.00001 0.00035 0.00013 0.00048 0.00027 D10 -3.13301 -0.00009 -0.00103 -0.00132 -0.00237 -3.13537 D11 -0.00066 0.00000 0.00018 0.00013 0.00031 -0.00036 D12 3.12907 0.00013 0.00208 0.00209 0.00416 3.13323 D13 3.13081 0.00008 0.00146 0.00161 0.00306 3.13387 D14 -0.02265 0.00021 0.00335 0.00357 0.00691 -0.01573 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003223 0.001800 NO RMS Displacement 0.001060 0.001200 YES Predicted change in Energy=-1.587227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.537447 0.260875 0.276244 2 6 0 -2.803710 0.655631 -0.330377 3 1 0 -2.692413 1.668562 -0.737729 4 1 0 -3.107631 -0.126098 -1.038072 5 8 0 -3.778699 0.699976 0.753908 6 6 0 -1.793120 0.091145 1.645337 7 1 0 -0.922675 -0.196382 2.194345 8 6 0 -3.085406 0.344025 1.920878 9 1 0 -3.711812 0.337838 2.786566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458507 0.000000 3 H 2.084147 1.097430 0.000000 4 H 2.083904 1.097406 1.866391 0.000000 5 O 2.333277 1.458850 2.084024 2.084208 0.000000 6 C 1.403065 2.289844 2.995993 2.995967 2.260054 7 H 2.065464 3.261663 3.899621 3.902242 3.321926 8 C 2.260069 2.290109 2.996170 2.996147 1.403274 9 H 3.321972 3.262050 3.902647 3.899760 2.065748 6 7 8 9 6 C 0.000000 7 H 1.068530 0.000000 8 C 1.345316 2.245936 0.000000 9 H 2.246028 2.900932 1.068568 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 8 0 -0.308497 1.166365 -0.000720 2 6 0 -1.183304 -0.000664 -0.000014 3 1 0 -1.760808 -0.000812 0.933175 4 1 0 -1.760740 -0.001580 -0.933216 5 8 0 -0.306885 -1.166911 0.000718 6 6 0 1.005095 0.673348 -0.000239 7 1 0 1.737156 1.451689 0.004987 8 6 0 1.006206 -0.671968 0.000320 9 1 0 1.739472 -1.449223 -0.005332 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6837239 8.3679196 4.3914523 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 117.1013074750 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000043 0.000020 Ang= -0.01 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) = -0.880290553180E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 8 0.000031500 0.000027006 0.000118322 2 6 -0.000133695 0.000029378 0.000059805 3 1 0.000011607 0.000030930 -0.000025217 4 1 -0.000013441 -0.000028457 -0.000041890 5 8 0.000177505 -0.000105287 0.000121381 6 6 0.000343380 0.000253097 -0.000023012 7 1 -0.000121772 -0.000153274 -0.000026072 8 6 -0.000431933 -0.000233340 -0.000150194 9 1 0.000136848 0.000179947 -0.000033123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000431933 RMS 0.000153612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205506 RMS 0.000064266 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.62D-06 DEPred=-1.59D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.2644D+00 3.1186D-02 Trust test= 1.65D+00 RLast= 1.04D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.01199 0.01908 0.03725 0.04931 0.08077 Eigenvalues --- 0.08297 0.10876 0.11818 0.12087 0.16334 Eigenvalues --- 0.22744 0.24966 0.36693 0.37218 0.37248 Eigenvalues --- 0.37423 0.38835 0.40973 0.43690 0.50573 Eigenvalues --- 1.05312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.84320042D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.07930 -1.47467 0.43515 -0.03978 Iteration 1 RMS(Cart)= 0.00106100 RMS(Int)= 0.00000201 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75618 0.00008 0.00014 0.00006 0.00020 2.75638 R2 2.65141 -0.00008 -0.00006 0.00011 0.00006 2.65147 R3 2.07384 0.00004 -0.00010 0.00009 -0.00001 2.07383 R4 2.07380 0.00005 0.00007 0.00009 0.00015 2.07395 R5 2.75683 -0.00007 -0.00032 0.00006 -0.00025 2.75657 R6 2.65180 -0.00021 -0.00026 0.00001 -0.00025 2.65155 R7 2.01923 -0.00007 0.00032 -0.00016 0.00016 2.01939 R8 2.54228 0.00014 -0.00057 0.00026 -0.00031 2.54197 R9 2.01930 -0.00011 -0.00010 0.00002 -0.00009 2.01921 A1 1.85499 -0.00001 -0.00033 0.00029 -0.00004 1.85495 A2 1.89247 0.00000 0.00000 -0.00003 -0.00003 1.89243 A3 1.89216 0.00001 0.00011 0.00003 0.00014 1.89230 A4 1.85389 -0.00002 0.00019 -0.00031 -0.00012 1.85377 A5 2.03332 -0.00001 -0.00071 0.00019 -0.00052 2.03281 A6 1.89189 0.00002 0.00041 0.00002 0.00043 1.89232 A7 1.89217 0.00001 0.00008 0.00005 0.00013 1.89230 A8 1.85479 0.00005 -0.00020 0.00031 0.00011 1.85490 A9 1.96651 0.00007 -0.00051 0.00029 -0.00022 1.96629 A10 1.93067 -0.00004 0.00010 -0.00016 -0.00006 1.93061 A11 2.38599 -0.00002 0.00042 -0.00013 0.00030 2.38628 A12 1.93043 0.00002 0.00025 -0.00013 0.00012 1.93055 A13 1.96662 0.00003 0.00062 0.00001 0.00063 1.96724 A14 2.38612 -0.00005 -0.00085 0.00013 -0.00073 2.38539 D1 2.03007 0.00001 0.00130 -0.00011 0.00119 2.03126 D2 -2.03048 0.00000 0.00049 0.00013 0.00061 -2.02986 D3 -0.00012 0.00000 0.00073 0.00004 0.00077 0.00065 D4 -3.13583 -0.00005 -0.00214 -0.00103 -0.00316 -3.13899 D5 0.00029 0.00000 -0.00064 -0.00003 -0.00068 -0.00039 D6 -0.00008 0.00000 -0.00057 -0.00003 -0.00060 -0.00068 D7 -2.03066 0.00000 -0.00086 0.00015 -0.00070 -2.03137 D8 2.03027 0.00000 -0.00030 -0.00013 -0.00043 2.02984 D9 0.00027 0.00000 0.00019 0.00001 0.00020 0.00047 D10 -3.13537 -0.00006 -0.00201 -0.00102 -0.00304 -3.13841 D11 -0.00036 0.00000 0.00029 0.00001 0.00030 -0.00005 D12 3.13323 0.00008 0.00327 0.00140 0.00466 3.13789 D13 3.13387 0.00006 0.00230 0.00135 0.00365 3.13752 D14 -0.01573 0.00015 0.00527 0.00274 0.00801 -0.00772 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.003314 0.001800 NO RMS Displacement 0.001061 0.001200 YES Predicted change in Energy=-8.189408D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.537151 0.262339 0.276650 2 6 0 -2.803775 0.655748 -0.330343 3 1 0 -2.693261 1.668569 -0.738168 4 1 0 -3.106812 -0.126285 -1.038206 5 8 0 -3.778827 0.699184 0.753741 6 6 0 -1.793238 0.091540 1.645564 7 1 0 -0.923145 -0.198136 2.194170 8 6 0 -3.085655 0.343352 1.920659 9 1 0 -3.711048 0.339262 2.787033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458612 0.000000 3 H 2.084210 1.097425 0.000000 4 H 2.084157 1.097487 1.866159 0.000000 5 O 2.333144 1.458715 2.084215 2.084245 0.000000 6 C 1.403096 2.289917 2.996538 2.995922 2.259899 7 H 2.065411 3.261755 3.900833 3.901515 3.321887 8 C 2.259911 2.289990 2.996587 2.995979 1.403140 9 H 3.321712 3.262106 3.902562 3.900550 2.066014 6 7 8 9 6 C 0.000000 7 H 1.068616 0.000000 8 C 1.345151 2.245989 0.000000 9 H 2.245510 2.900463 1.068521 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 8 0 -0.307796 1.166499 -0.000120 2 6 0 -1.183328 -0.000117 -0.000195 3 1 0 -1.761543 0.000017 0.932548 4 1 0 -1.760574 -0.000439 -0.933610 5 8 0 -0.307509 -1.166645 0.000542 6 6 0 1.005525 0.672671 -0.000249 7 1 0 1.737953 1.450800 0.002355 8 6 0 1.005732 -0.672479 0.000093 9 1 0 1.739027 -1.449659 -0.002566 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6834851 8.3692250 4.3917135 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 117.1027793909 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000023 0.000271 Ang= -0.03 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) = -0.880305858307E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 8 -0.000006160 -0.000000207 0.000063630 2 6 -0.000035861 -0.000010375 -0.000000980 3 1 0.000008254 0.000042008 0.000011248 4 1 -0.000004126 -0.000023036 0.000001268 5 8 0.000049289 -0.000053652 0.000098366 6 6 0.000571078 0.000072605 -0.000123831 7 1 -0.000142742 -0.000061763 -0.000020714 8 6 -0.000483249 -0.000058585 0.000027834 9 1 0.000043518 0.000093006 -0.000056821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571078 RMS 0.000154661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367956 RMS 0.000074825 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.53D-06 DEPred=-8.19D-07 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.2644D+00 3.3453D-02 Trust test= 1.87D+00 RLast= 1.12D-02 DXMaxT set to 7.52D-01 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00958 0.01434 0.03719 0.04955 0.08066 Eigenvalues --- 0.08401 0.10765 0.11817 0.12031 0.16586 Eigenvalues --- 0.22611 0.24996 0.36139 0.37225 0.37241 Eigenvalues --- 0.37630 0.38726 0.39184 0.41869 0.45827 Eigenvalues --- 1.23414 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.86775552D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.38152 -1.95936 0.36783 0.28834 -0.07833 Iteration 1 RMS(Cart)= 0.00086802 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75638 0.00005 0.00031 -0.00013 0.00018 2.75655 R2 2.65147 -0.00008 -0.00002 -0.00019 -0.00021 2.65126 R3 2.07383 0.00004 0.00023 -0.00010 0.00014 2.07397 R4 2.07395 0.00002 0.00026 -0.00015 0.00011 2.07406 R5 2.75657 0.00001 -0.00010 0.00000 -0.00010 2.75647 R6 2.65155 -0.00014 -0.00058 0.00009 -0.00049 2.65106 R7 2.01939 -0.00011 -0.00043 0.00000 -0.00043 2.01896 R8 2.54197 0.00037 0.00045 0.00011 0.00057 2.54253 R9 2.01921 -0.00007 -0.00036 0.00010 -0.00027 2.01894 A1 1.85495 0.00000 0.00005 -0.00009 -0.00004 1.85491 A2 1.89243 -0.00002 -0.00009 -0.00010 -0.00020 1.89224 A3 1.89230 -0.00002 0.00002 -0.00010 -0.00008 1.89222 A4 1.85377 0.00005 -0.00010 0.00015 0.00005 1.85382 A5 2.03281 0.00002 0.00010 0.00010 0.00020 2.03301 A6 1.89232 -0.00002 0.00006 -0.00002 0.00004 1.89236 A7 1.89230 -0.00002 -0.00001 -0.00001 -0.00002 1.89228 A8 1.85490 0.00002 0.00015 -0.00009 0.00007 1.85496 A9 1.96629 0.00008 0.00047 0.00018 0.00064 1.96693 A10 1.93061 -0.00005 -0.00026 0.00014 -0.00011 1.93050 A11 2.38628 -0.00004 -0.00020 -0.00032 -0.00052 2.38576 A12 1.93055 -0.00002 0.00016 -0.00012 0.00004 1.93059 A13 1.96724 -0.00001 -0.00015 0.00022 0.00008 1.96732 A14 2.38539 0.00003 -0.00001 -0.00011 -0.00011 2.38528 D1 2.03126 -0.00001 0.00020 -0.00030 -0.00010 2.03116 D2 -2.02986 0.00000 0.00028 -0.00031 -0.00003 -2.02990 D3 0.00065 0.00000 0.00022 -0.00029 -0.00007 0.00058 D4 -3.13899 -0.00003 -0.00236 -0.00011 -0.00247 -3.14146 D5 -0.00039 0.00000 -0.00023 0.00021 -0.00001 -0.00040 D6 -0.00068 0.00000 -0.00014 0.00027 0.00013 -0.00055 D7 -2.03137 0.00000 -0.00001 0.00033 0.00031 -2.03105 D8 2.02984 0.00000 -0.00018 0.00022 0.00005 2.02988 D9 0.00047 0.00000 0.00001 -0.00015 -0.00014 0.00033 D10 -3.13841 -0.00003 -0.00250 -0.00025 -0.00275 -3.14116 D11 -0.00005 0.00000 0.00014 -0.00004 0.00010 0.00005 D12 3.13789 0.00003 0.00350 0.00010 0.00360 3.14149 D13 3.13752 0.00004 0.00301 0.00039 0.00340 3.14093 D14 -0.00772 0.00007 0.00637 0.00054 0.00691 -0.00081 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.002768 0.001800 NO RMS Displacement 0.000868 0.001200 YES Predicted change in Energy=-2.116482D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.536873 0.263165 0.276706 2 6 0 -2.803863 0.655738 -0.330291 3 1 0 -2.693925 1.668821 -0.737817 4 1 0 -3.106214 -0.126481 -1.038333 5 8 0 -3.779007 0.698176 0.753678 6 6 0 -1.792895 0.091975 1.645470 7 1 0 -0.923707 -0.199423 2.194151 8 6 0 -3.085828 0.342875 1.920441 9 1 0 -3.710601 0.340727 2.787094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458706 0.000000 3 H 2.084201 1.097498 0.000000 4 H 2.084223 1.097546 1.866387 0.000000 5 O 2.333218 1.458662 2.084253 2.084229 0.000000 6 C 1.402985 2.289872 2.996390 2.995885 2.259959 7 H 2.065564 3.261762 3.901339 3.900976 3.321655 8 C 2.259973 2.289799 2.996340 2.995839 1.402880 9 H 3.321620 3.261823 3.901597 3.900956 2.065727 6 7 8 9 6 C 0.000000 7 H 1.068388 0.000000 8 C 1.345450 2.245834 0.000000 9 H 2.245614 2.900022 1.068379 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 8 0 -0.307594 1.166622 0.000151 2 6 0 -1.183269 -0.000004 -0.000159 3 1 0 -1.761329 0.000097 0.932765 4 1 0 -1.760551 0.000016 -0.933622 5 8 0 -0.307621 -1.166595 0.000202 6 6 0 1.005567 0.672685 -0.000114 7 1 0 1.738425 1.450098 0.000210 8 6 0 1.005468 -0.672765 -0.000049 9 1 0 1.738583 -1.449924 -0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847128 8.3682950 4.3918030 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 117.1035909893 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\optimised pm6 13dioxsole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000005 0.000084 Ang= -0.01 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) = -0.880313372384E-01 A.U. after 9 cycles NFock= 8 Conv=0.99D-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 8 -0.000027710 -0.000008128 0.000024854 2 6 0.000022992 -0.000011059 -0.000044921 3 1 -0.000003150 0.000005190 0.000013664 4 1 0.000000909 0.000007300 0.000015214 5 8 -0.000023505 -0.000002073 -0.000005015 6 6 0.000117161 0.000018191 -0.000064517 7 1 -0.000024754 -0.000012340 0.000012852 8 6 -0.000055736 -0.000003423 0.000053971 9 1 -0.000006207 0.000006343 -0.000006102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117161 RMS 0.000033615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072426 RMS 0.000016015 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -7.51D-07 DEPred=-2.12D-07 R= 3.55D+00 Trust test= 3.55D+00 RLast= 9.38D-03 DXMaxT set to 7.52D-01 ITU= 0 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00950 0.01337 0.03713 0.04976 0.08087 Eigenvalues --- 0.08534 0.10342 0.11822 0.11958 0.14699 Eigenvalues --- 0.22630 0.25432 0.33778 0.37234 0.37260 Eigenvalues --- 0.37464 0.38846 0.39406 0.42169 0.46749 Eigenvalues --- 0.97627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.61771382D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21153 -0.27074 -0.01835 0.11571 -0.03815 Iteration 1 RMS(Cart)= 0.00014187 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 0.00000 0.00000 0.00000 0.00000 2.75655 R2 2.65126 -0.00002 -0.00002 -0.00008 -0.00010 2.65116 R3 2.07397 0.00000 0.00003 -0.00002 0.00001 2.07398 R4 2.07406 -0.00002 0.00000 -0.00004 -0.00004 2.07402 R5 2.75647 0.00002 0.00003 0.00001 0.00005 2.75652 R6 2.65106 0.00002 -0.00003 0.00004 0.00002 2.65108 R7 2.01896 -0.00001 -0.00011 0.00003 -0.00007 2.01889 R8 2.54253 0.00007 0.00016 -0.00001 0.00014 2.54268 R9 2.01894 0.00000 -0.00002 -0.00001 -0.00002 2.01892 A1 1.85491 0.00002 0.00002 0.00004 0.00006 1.85497 A2 1.89224 0.00000 -0.00003 0.00003 0.00000 1.89224 A3 1.89222 0.00000 -0.00003 0.00004 0.00001 1.89222 A4 1.85382 0.00000 0.00001 -0.00003 -0.00002 1.85380 A5 2.03301 0.00001 0.00013 0.00002 0.00015 2.03316 A6 1.89236 -0.00001 -0.00005 -0.00005 -0.00010 1.89226 A7 1.89228 -0.00001 -0.00003 -0.00002 -0.00005 1.89223 A8 1.85496 0.00000 0.00001 0.00000 0.00001 1.85498 A9 1.96693 0.00003 0.00013 0.00011 0.00025 1.96718 A10 1.93050 -0.00001 -0.00002 0.00001 -0.00001 1.93049 A11 2.38576 -0.00002 -0.00011 -0.00012 -0.00024 2.38552 A12 1.93059 -0.00001 -0.00002 -0.00002 -0.00004 1.93055 A13 1.96732 0.00000 -0.00009 0.00004 -0.00005 1.96727 A14 2.38528 0.00002 0.00011 -0.00003 0.00009 2.38536 D1 2.03116 -0.00001 -0.00016 -0.00024 -0.00040 2.03076 D2 -2.02990 0.00000 -0.00005 -0.00016 -0.00021 -2.03011 D3 0.00058 0.00000 -0.00009 -0.00018 -0.00027 0.00031 D4 -3.14146 0.00000 -0.00023 0.00002 -0.00021 3.14152 D5 -0.00040 0.00000 0.00007 0.00013 0.00020 -0.00020 D6 -0.00055 0.00000 0.00007 0.00018 0.00025 -0.00030 D7 -2.03105 0.00000 0.00013 0.00018 0.00031 -2.03074 D8 2.02988 0.00000 0.00003 0.00020 0.00023 2.03011 D9 0.00033 0.00000 -0.00003 -0.00010 -0.00014 0.00019 D10 -3.14116 0.00000 -0.00027 -0.00006 -0.00033 -3.14149 D11 0.00005 0.00000 -0.00002 -0.00002 -0.00004 0.00001 D12 3.14149 0.00000 0.00029 -0.00007 0.00022 -3.14147 D13 3.14093 0.00001 0.00038 0.00012 0.00051 3.14143 D14 -0.00081 0.00001 0.00069 0.00007 0.00077 -0.00005 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-2.085124D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,6) 1.403 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4029 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3454 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2786 -DE/DX = 0.0 ! ! A2 A(1,2,3) 108.4172 -DE/DX = 0.0 ! ! A3 A(1,2,4) 108.416 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.2159 -DE/DX = 0.0 ! ! A5 A(3,2,4) 116.4828 -DE/DX = 0.0 ! ! A6 A(3,2,5) 108.4242 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.4195 -DE/DX = 0.0 ! ! A8 A(2,5,8) 106.2816 -DE/DX = 0.0 ! ! A9 A(1,6,7) 112.6967 -DE/DX = 0.0 ! ! A10 A(1,6,8) 110.6093 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.694 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6146 -DE/DX = 0.0 ! ! A13 A(5,8,9) 112.7192 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.3769 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -116.3046 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0332 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0075 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) -0.0229 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -0.0317 -DE/DX = 0.0 ! ! D7 D(3,2,5,8) -116.3706 -DE/DX = 0.0 ! ! D8 D(4,2,5,8) 116.3037 -DE/DX = 0.0 ! ! D9 D(2,5,8,6) 0.0187 -DE/DX = 0.0 ! ! D10 D(2,5,8,9) -179.9751 -DE/DX = 0.0 ! ! D11 D(1,6,8,5) 0.0027 -DE/DX = 0.0 ! ! D12 D(1,6,8,9) -180.0057 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) 179.9618 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.536873 0.263165 0.276706 2 6 0 -2.803863 0.655738 -0.330291 3 1 0 -2.693925 1.668821 -0.737817 4 1 0 -3.106214 -0.126481 -1.038333 5 8 0 -3.779007 0.698176 0.753678 6 6 0 -1.792895 0.091975 1.645470 7 1 0 -0.923707 -0.199423 2.194151 8 6 0 -3.085828 0.342875 1.920441 9 1 0 -3.710601 0.340727 2.787094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458706 0.000000 3 H 2.084201 1.097498 0.000000 4 H 2.084223 1.097546 1.866387 0.000000 5 O 2.333218 1.458662 2.084253 2.084229 0.000000 6 C 1.402985 2.289872 2.996390 2.995885 2.259959 7 H 2.065564 3.261762 3.901339 3.900976 3.321655 8 C 2.259973 2.289799 2.996340 2.995839 1.402880 9 H 3.321620 3.261823 3.901597 3.900956 2.065727 6 7 8 9 6 C 0.000000 7 H 1.068388 0.000000 8 C 1.345450 2.245834 0.000000 9 H 2.245614 2.900022 1.068379 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 8 0 -0.307594 1.166622 0.000151 2 6 0 -1.183269 -0.000004 -0.000159 3 1 0 -1.761329 0.000097 0.932765 4 1 0 -1.760551 0.000016 -0.933622 5 8 0 -0.307621 -1.166595 0.000202 6 6 0 1.005567 0.672685 -0.000114 7 1 0 1.738425 1.450098 0.000210 8 6 0 1.005468 -0.672765 -0.000049 9 1 0 1.738583 -1.449924 -0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847128 8.3682950 4.3918030 ********************************************************************** 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 -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16279 0.17399 0.18071 0.19874 0.20036 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.801745 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867058 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867089 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393279 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.810728 0.000000 0.000000 8 C 0.000000 4.027980 0.000000 9 H 0.000000 0.000000 0.810741 Mulliken charges: 1 1 O -0.393350 2 C 0.198255 3 H 0.132942 4 H 0.132911 5 O -0.393279 6 C -0.028030 7 H 0.189272 8 C -0.027980 9 H 0.189259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393350 2 C 0.464108 5 O -0.393279 6 C 0.161242 8 C 0.161280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3966 Y= -0.0002 Z= -0.0010 Tot= 0.3966 N-N= 1.171035909893D+02 E-N=-1.997897471569D+02 KE=-1.523818695852D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C3H4O2|CF1014|18-Jan-2017 |0||# opt=noeigen pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|O,-1.5368725709,0.2631651082,0.2767060547|C,-2.803 8628628,0.6557375858,-0.3302905324|H,-2.6939250886,1.6688209923,-0.737 816846|H,-3.1062143388,-0.1264809541,-1.038333048|O,-3.7790074596,0.69 81757444,0.7536777297|C,-1.7928947728,0.0919749948,1.6454696935|H,-0.9 237066105,-0.1994226364,2.1941510725|C,-3.085827821,0.3428747797,1.920 4408105|H,-3.7106014551,0.3407269852,2.7870937555||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0880313|RMSD=9.869e-009|RMSF=3.361e-005|Dipole=0 .0258095,-0.0315972,0.1506031|PG=C01 [X(C3H4O2)]||@ NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 18 14:59:52 2017.