Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2188. 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 31-Oct-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.13858 5.33438 -1.04643 H 2.60728 6.26315 -1.04716 H 4.20858 5.33223 -1.04646 C 4.53663 2.91277 -1.04474 H 5.0753 3.83729 -1.04521 H 5.0698 1.98507 -1.04428 C 2.43785 4.12075 -1.04543 H 1.36786 4.11642 -1.04518 C 3.13523 2.91277 -1.04474 H 2.59645 1.98832 -1.04422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,7) 1.4014 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,9) 1.4014 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.3948 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,7) 119.8865 estimate D2E/DX2 ! ! A4 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A5 A(5,4,9) 120.2269 estimate D2E/DX2 ! ! A6 A(6,4,9) 119.8865 estimate D2E/DX2 ! ! A7 A(1,7,8) 120.2332 estimate D2E/DX2 ! ! A8 A(1,7,9) 120.0 estimate D2E/DX2 ! ! A9 A(8,7,9) 119.7668 estimate D2E/DX2 ! ! A10 A(4,9,7) 119.9985 estimate D2E/DX2 ! ! A11 A(4,9,10) 120.234 estimate D2E/DX2 ! ! A12 A(7,9,10) 119.7676 estimate D2E/DX2 ! ! D1 D(2,1,7,8) -0.0129 estimate D2E/DX2 ! ! D2 D(2,1,7,9) 179.9871 estimate D2E/DX2 ! ! D3 D(3,1,7,8) 179.9871 estimate D2E/DX2 ! ! D4 D(3,1,7,9) -0.0129 estimate D2E/DX2 ! ! D5 D(5,4,9,7) 0.0037 estimate D2E/DX2 ! ! D6 D(5,4,9,10) -179.9963 estimate D2E/DX2 ! ! D7 D(6,4,9,7) -179.9963 estimate D2E/DX2 ! ! D8 D(6,4,9,10) 0.0037 estimate D2E/DX2 ! ! D9 D(1,7,9,4) 0.0149 estimate D2E/DX2 ! ! D10 D(1,7,9,10) -179.9851 estimate D2E/DX2 ! ! D11 D(8,7,9,4) -179.9851 estimate D2E/DX2 ! ! D12 D(8,7,9,10) 0.0149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.138583 5.334375 -1.046427 2 1 0 2.607282 6.263148 -1.047159 3 1 0 4.208581 5.332228 -1.046458 4 6 0 4.536633 2.912770 -1.044744 5 1 0 5.075299 3.837291 -1.045206 6 1 0 5.069797 1.985066 -1.044280 7 6 0 2.437851 4.120746 -1.045426 8 1 0 1.367860 4.116420 -1.045182 9 6 0 3.135233 2.912770 -1.044744 10 1 0 2.596453 1.988316 -1.044222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 2.796197 3.866191 2.441597 0.000000 5 H 2.447883 3.460620 1.728016 1.070000 0.000000 6 H 3.866195 4.936190 3.456182 1.070000 1.852234 7 C 1.401400 2.149092 2.145501 2.421589 2.652636 8 H 2.149158 2.478833 3.089966 3.389675 3.717932 9 C 2.421608 3.391721 2.646857 1.401400 2.149092 10 H 3.389694 4.274847 3.712238 2.149166 3.092473 6 7 8 9 10 6 H 0.000000 7 C 3.389435 0.000000 8 H 4.271652 1.070000 0.000000 9 C 2.145501 1.394829 2.138313 0.000000 10 H 2.473345 2.138321 2.457289 1.070000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.398387 -0.566161 0.000048 2 1 0 -2.468380 -0.570214 0.000167 3 1 0 -0.861713 -1.491840 0.000017 4 6 0 1.397810 -0.566662 -0.000033 5 1 0 0.866299 -1.495315 -0.000246 6 1 0 2.467808 -0.564757 0.000116 7 6 0 -0.697477 0.647366 -0.000067 8 1 0 -1.228541 1.576275 -0.000244 9 6 0 0.697352 0.647125 0.000050 10 1 0 1.228748 1.575843 0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1209318 6.7016293 4.8923142 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.3391350249 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.636271657632E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.04697 -0.91187 -0.82446 -0.67201 -0.63071 Alpha occ. eigenvalues -- -0.55238 -0.50668 -0.46271 -0.45514 -0.43545 Alpha occ. eigenvalues -- -0.33345 Alpha virt. eigenvalues -- -0.00461 0.06844 0.17555 0.18108 0.20534 Alpha virt. eigenvalues -- 0.21159 0.22266 0.22401 0.23531 0.23583 Alpha virt. eigenvalues -- 0.24919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.307161 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855476 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849277 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.307332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849116 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855698 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.128327 0.000000 0.000000 0.000000 8 H 0.000000 0.859792 0.000000 0.000000 9 C 0.000000 0.000000 4.128071 0.000000 10 H 0.000000 0.000000 0.000000 0.859750 Mulliken charges: 1 1 C -0.307161 2 H 0.144524 3 H 0.150723 4 C -0.307332 5 H 0.150884 6 H 0.144302 7 C -0.128327 8 H 0.140208 9 C -0.128071 10 H 0.140250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011913 4 C -0.012146 7 C 0.011881 9 C 0.012178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0027 Y= 0.0442 Z= 0.0000 Tot= 0.0443 N-N= 7.133913502493D+01 E-N=-1.157662548405D+02 KE=-1.312110113053D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045263856 -0.051219726 0.000045042 2 1 0.002980287 0.003644281 0.000001605 3 1 0.003650118 0.007243250 -0.000010779 4 6 -0.066976226 -0.014102045 0.000008443 5 1 0.007620782 -0.000491974 -0.000000402 6 1 0.005066503 0.000716546 0.000000751 7 6 0.015241845 0.097461029 -0.000070776 8 1 -0.009886039 0.000533695 -0.000003227 9 6 0.092028257 -0.034968152 0.000025334 10 1 -0.004461670 -0.008816902 0.000004009 ------------------------------------------------------------------- Cartesian Forces: Max 0.097461029 RMS 0.031170510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066576048 RMS 0.019796863 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02113 Eigenvalues --- 0.02113 0.02157 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.45389 0.45389 0.46488 RFO step: Lambda=-3.13785562D-02 EMin= 2.07023635D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17586584 RMS(Int)= 0.00717115 Iteration 2 RMS(Cart)= 0.00980449 RMS(Int)= 0.00001676 Iteration 3 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00168 0.00000 0.00417 0.00417 2.02618 R2 2.02201 0.00364 0.00000 0.00901 0.00901 2.03101 R3 2.64826 -0.05425 0.00000 -0.11178 -0.11178 2.53648 R4 2.02201 0.00341 0.00000 0.00845 0.00845 2.03046 R5 2.02201 0.00190 0.00000 0.00471 0.00471 2.02672 R6 2.64826 -0.05429 0.00000 -0.11187 -0.11187 2.53639 R7 2.02201 0.00988 0.00000 0.02448 0.02448 2.04649 R8 2.63584 0.06658 0.00000 0.13416 0.13416 2.77000 R9 2.02201 0.00986 0.00000 0.02444 0.02444 2.04644 A1 2.09241 -0.00785 0.00000 -0.04102 -0.04102 2.05140 A2 2.09836 0.00104 0.00000 0.00543 0.00543 2.10379 A3 2.09241 0.00681 0.00000 0.03559 0.03559 2.12800 A4 2.09241 -0.00781 0.00000 -0.04079 -0.04079 2.05162 A5 2.09836 0.00601 0.00000 0.03140 0.03140 2.12975 A6 2.09241 0.00180 0.00000 0.00939 0.00939 2.10181 A7 2.09847 -0.01404 0.00000 -0.05658 -0.05658 2.04188 A8 2.09440 0.02692 0.00000 0.10711 0.10711 2.20150 A9 2.09032 -0.01288 0.00000 -0.05052 -0.05052 2.03980 A10 2.09437 0.02691 0.00000 0.10707 0.10707 2.20143 A11 2.09848 -0.01405 0.00000 -0.05662 -0.05662 2.04186 A12 2.09034 -0.01287 0.00000 -0.05044 -0.05044 2.03990 D1 -0.00022 0.00000 0.00000 0.00009 0.00009 -0.00014 D2 3.14137 0.00000 0.00000 0.00007 0.00007 3.14144 D3 3.14137 0.00000 0.00000 0.00009 0.00009 3.14146 D4 -0.00022 0.00000 0.00000 0.00007 0.00007 -0.00015 D5 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00005 D6 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14153 D7 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D8 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D9 0.00026 0.00000 0.00000 0.00003 0.00003 0.00029 D10 -3.14133 0.00000 0.00000 0.00002 0.00002 -3.14132 D11 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D12 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 Item Value Threshold Converged? Maximum Force 0.066576 0.000450 NO RMS Force 0.019797 0.000300 NO Maximum Displacement 0.459441 0.001800 NO RMS Displacement 0.170766 0.001200 NO Predicted change in Energy=-1.701586D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.044128 5.425080 -1.046487 2 1 0 2.420372 6.297178 -1.047111 3 1 0 4.108336 5.575354 -1.046689 4 6 0 4.567397 2.784086 -1.044642 5 1 0 5.231618 3.628657 -1.045058 6 1 0 5.008181 1.806356 -1.044115 7 6 0 2.500583 4.197814 -1.045498 8 1 0 1.419214 4.139191 -1.045236 9 6 0 3.232942 2.928058 -1.044760 10 1 0 2.640800 2.021357 -1.044253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072207 0.000000 3 H 1.074766 1.835826 0.000000 4 C 3.048804 4.117225 2.828766 0.000000 5 H 2.830592 3.876095 2.247530 1.074472 0.000000 6 H 4.117363 5.183074 3.874928 1.072495 1.835948 7 C 1.342246 2.100897 2.117189 2.504067 2.789711 8 H 2.072162 2.378913 3.048597 3.427443 3.846435 9 C 2.504152 3.465725 2.788278 1.342199 2.117910 10 H 3.427537 4.281500 3.845070 2.072084 3.048894 6 7 8 9 10 6 H 0.000000 7 C 3.465129 0.000000 8 H 4.280514 1.082957 0.000000 9 C 2.099926 1.465821 2.180929 0.000000 10 H 2.377125 2.180969 2.444891 1.082931 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.524526 -0.510729 0.000044 2 1 0 -2.591611 -0.406053 0.000090 3 1 0 -1.123064 -1.507699 0.000091 4 6 0 1.524278 -0.510955 -0.000032 5 1 0 1.124466 -1.508271 -0.000236 6 1 0 2.591462 -0.404357 0.000102 7 6 0 -0.732909 0.573230 -0.000064 8 1 0 -1.222338 1.539281 -0.000235 9 6 0 0.732912 0.573129 0.000049 10 1 0 1.222553 1.539044 0.000202 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2100172 5.7587902 4.5290857 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7123593384 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000002 0.000054 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.486582757532E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813905 -0.014389216 0.000011169 2 1 0.001834079 0.006171771 -0.000001638 3 1 0.002013695 0.004875077 -0.000007291 4 6 -0.012849932 0.006122952 -0.000003461 5 1 0.005208227 -0.000598131 -0.000000534 6 1 0.006340228 -0.001405447 0.000001648 7 6 0.005493238 0.006100905 -0.000005400 8 1 -0.006330489 -0.006596135 0.000003049 9 6 0.007996997 0.001896665 0.000002764 10 1 -0.008892136 -0.002178442 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.014389216 RMS 0.005327921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008104294 RMS 0.003847849 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.50D-02 DEPred=-1.70D-02 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7234D-01 Trust test= 8.80D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02114 Eigenvalues --- 0.02114 0.02157 0.14748 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16177 0.22000 0.24671 Eigenvalues --- 0.35759 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37246 0.45197 0.45390 0.51099 RFO step: Lambda=-2.34146367D-03 EMin= 2.07023633D-02 Quartic linear search produced a step of -0.00697. Iteration 1 RMS(Cart)= 0.02498244 RMS(Int)= 0.00042224 Iteration 2 RMS(Cart)= 0.00042907 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02618 0.00395 -0.00003 0.01081 0.01078 2.03696 R2 2.03101 0.00268 -0.00006 0.00781 0.00775 2.03876 R3 2.53648 -0.00183 0.00078 -0.01298 -0.01220 2.52428 R4 2.03046 0.00275 -0.00006 0.00796 0.00790 2.03836 R5 2.02672 0.00389 -0.00003 0.01068 0.01064 2.03737 R6 2.53639 -0.00174 0.00078 -0.01279 -0.01201 2.52438 R7 2.04649 0.00668 -0.00017 0.01966 0.01949 2.06598 R8 2.77000 -0.00442 -0.00094 0.00141 0.00048 2.77048 R9 2.04644 0.00669 -0.00017 0.01968 0.01951 2.06595 A1 2.05140 -0.00651 0.00029 -0.04306 -0.04278 2.00862 A2 2.10379 0.00379 -0.00004 0.02359 0.02355 2.12734 A3 2.12800 0.00272 -0.00025 0.01947 0.01923 2.14723 A4 2.05162 -0.00654 0.00028 -0.04320 -0.04292 2.00871 A5 2.12975 0.00253 -0.00022 0.01795 0.01773 2.14748 A6 2.10181 0.00401 -0.00007 0.02525 0.02519 2.12699 A7 2.04188 0.00810 0.00039 0.04219 0.04259 2.08447 A8 2.20150 -0.00343 -0.00075 -0.00675 -0.00750 2.19401 A9 2.03980 -0.00467 0.00035 -0.03544 -0.03509 2.00471 A10 2.20143 -0.00341 -0.00075 -0.00666 -0.00741 2.19402 A11 2.04186 0.00810 0.00039 0.04221 0.04260 2.08446 A12 2.03990 -0.00469 0.00035 -0.03555 -0.03519 2.00470 D1 -0.00014 0.00000 0.00000 0.00013 0.00013 -0.00001 D2 3.14144 0.00000 0.00000 0.00013 0.00013 3.14157 D3 3.14146 0.00000 0.00000 0.00013 0.00013 3.14159 D4 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D5 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D6 -3.14153 0.00000 0.00000 -0.00005 -0.00005 -3.14158 D7 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D8 0.00005 0.00000 0.00000 -0.00003 -0.00003 0.00002 D9 0.00029 0.00000 0.00000 0.00000 0.00000 0.00028 D10 -3.14132 0.00000 0.00000 0.00001 0.00001 -3.14131 D11 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D12 0.00026 0.00000 0.00000 0.00001 0.00001 0.00027 Item Value Threshold Converged? Maximum Force 0.008104 0.000450 NO RMS Force 0.003848 0.000300 NO Maximum Displacement 0.077001 0.001800 NO RMS Displacement 0.025079 0.001200 NO Predicted change in Energy=-1.188869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047771 5.413383 -1.046481 2 1 0 2.448350 6.309254 -1.047017 3 1 0 4.114222 5.576588 -1.046795 4 6 0 4.558955 2.792462 -1.044629 5 1 0 5.234602 3.633294 -1.045062 6 1 0 5.033707 1.824490 -1.044081 7 6 0 2.497517 4.196191 -1.045508 8 1 0 1.408583 4.098908 -1.045232 9 6 0 3.229811 2.926106 -1.044759 10 1 0 2.600053 2.032457 -1.044284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077911 0.000000 3 H 1.078867 1.819871 0.000000 4 C 3.025377 4.101522 2.819424 0.000000 5 H 2.819742 3.863155 2.243133 1.078655 0.000000 6 H 4.101719 5.176600 3.863121 1.078128 1.819926 7 C 1.335791 2.113635 2.125849 2.493990 2.794367 8 H 2.101139 2.442692 3.082860 3.410520 3.854247 9 C 2.493930 3.472229 2.794144 1.335846 2.125864 10 H 3.410442 4.279487 3.854034 2.101168 3.082779 6 7 8 9 10 6 H 0.000000 7 C 3.472352 0.000000 8 H 4.279544 1.093271 0.000000 9 C 2.113669 1.466074 2.166181 0.000000 10 H 2.442524 2.166162 2.385334 1.093254 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512692 -0.510087 0.000043 2 1 0 -2.588208 -0.438284 -0.000022 3 1 0 -1.121390 -1.515490 0.000199 4 6 0 1.512685 -0.510104 -0.000041 5 1 0 1.121744 -1.515421 -0.000224 6 1 0 2.588391 -0.437888 0.000067 7 6 0 -0.733071 0.574592 -0.000057 8 1 0 -1.192713 1.566544 -0.000220 9 6 0 0.733003 0.574598 0.000051 10 1 0 1.192621 1.566544 0.000226 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9525402 5.8277242 4.5595377 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7217126654 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.471342229381E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020202 -0.003188260 0.000002218 2 1 0.001259126 0.002398311 -0.000001532 3 1 0.000508602 0.002133980 -0.000002058 4 6 -0.002841786 0.001443591 -0.000001251 5 1 0.002152327 -0.000556931 0.000000473 6 1 0.002673970 -0.000018830 0.000000712 7 6 -0.000821457 0.000344390 0.000000290 8 1 -0.000979606 -0.001658720 0.000001297 9 6 -0.000044035 -0.000875320 -0.000000024 10 1 -0.001927345 -0.000022210 -0.000000126 ------------------------------------------------------------------- Cartesian Forces: Max 0.003188260 RMS 0.001336111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003001782 RMS 0.001312731 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.52D-03 DEPred=-1.19D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 8.4853D-01 3.4416D-01 Trust test= 1.28D+00 RLast= 1.15D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02112 Eigenvalues --- 0.02112 0.02157 0.10235 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16565 0.22000 0.24023 Eigenvalues --- 0.35903 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37355 0.45389 0.47709 0.50349 RFO step: Lambda=-1.17687454D-04 EMin= 2.07023628D-02 Quartic linear search produced a step of 0.43311. Iteration 1 RMS(Cart)= 0.01361096 RMS(Int)= 0.00012926 Iteration 2 RMS(Cart)= 0.00013284 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03696 0.00129 0.00467 0.00077 0.00544 2.04240 R2 2.03876 0.00083 0.00336 0.00037 0.00373 2.04249 R3 2.52428 0.00196 -0.00528 0.00700 0.00172 2.52599 R4 2.03836 0.00091 0.00342 0.00063 0.00405 2.04242 R5 2.03737 0.00119 0.00461 0.00047 0.00508 2.04245 R6 2.52438 0.00189 -0.00520 0.00669 0.00149 2.52587 R7 2.06598 0.00112 0.00844 -0.00262 0.00582 2.07180 R8 2.77048 0.00003 0.00021 0.00470 0.00490 2.77538 R9 2.06595 0.00113 0.00845 -0.00261 0.00584 2.07179 A1 2.00862 -0.00300 -0.01853 -0.01092 -0.02944 1.97918 A2 2.12734 0.00185 0.01020 0.00714 0.01734 2.14468 A3 2.14723 0.00115 0.00833 0.00377 0.01210 2.15933 A4 2.00871 -0.00300 -0.01859 -0.01089 -0.02948 1.97923 A5 2.14748 0.00113 0.00768 0.00406 0.01174 2.15923 A6 2.12699 0.00187 0.01091 0.00683 0.01774 2.14473 A7 2.08447 0.00222 0.01845 -0.00098 0.01746 2.10193 A8 2.19401 -0.00120 -0.00325 -0.00081 -0.00405 2.18995 A9 2.00471 -0.00102 -0.01520 0.00179 -0.01341 1.99130 A10 2.19402 -0.00121 -0.00321 -0.00087 -0.00408 2.18994 A11 2.08446 0.00222 0.01845 -0.00100 0.01745 2.10192 A12 2.00470 -0.00101 -0.01524 0.00187 -0.01337 1.99133 D1 -0.00001 0.00000 0.00005 -0.00003 0.00003 0.00002 D2 3.14157 0.00000 0.00006 -0.00002 0.00003 -3.14159 D3 3.14159 0.00000 0.00006 -0.00003 0.00003 -3.14157 D4 -0.00002 0.00000 0.00006 -0.00002 0.00003 0.00001 D5 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D6 -3.14158 0.00000 -0.00002 0.00004 0.00002 -3.14156 D7 -3.14157 0.00000 -0.00001 -0.00004 -0.00005 3.14156 D8 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 D9 0.00028 0.00000 0.00000 0.00003 0.00003 0.00031 D10 -3.14131 0.00000 0.00001 -0.00001 0.00000 -3.14131 D11 -3.14132 0.00000 0.00000 0.00003 0.00003 -3.14129 D12 0.00027 0.00000 0.00001 0.00000 0.00001 0.00028 Item Value Threshold Converged? Maximum Force 0.003002 0.000450 NO RMS Force 0.001313 0.000300 NO Maximum Displacement 0.035552 0.001800 NO RMS Displacement 0.013624 0.001200 NO Predicted change in Energy=-2.103625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.047221 5.409962 -1.046482 2 1 0 2.465602 6.320909 -1.046991 3 1 0 4.114282 5.582001 -1.046842 4 6 0 4.555578 2.793479 -1.044634 5 1 0 5.239045 3.630736 -1.045049 6 1 0 5.052520 1.833682 -1.044056 7 6 0 2.491597 4.194213 -1.045511 8 1 0 1.400997 4.082080 -1.045208 9 6 0 3.225121 2.921842 -1.044775 10 1 0 2.581609 2.034227 -1.044302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080789 0.000000 3 H 1.080841 1.806690 0.000000 4 C 3.020120 4.100094 2.823226 0.000000 5 H 2.823073 3.863809 2.252228 1.080800 0.000000 6 H 4.100123 5.179514 3.863961 1.080815 1.806709 7 C 1.336699 2.126856 2.135196 2.494408 2.804635 8 H 2.115024 2.479062 3.100271 3.407620 3.864496 9 C 2.494473 3.482892 2.804828 1.336634 2.135046 10 H 3.407695 4.288252 3.864685 2.114950 3.100130 6 7 8 9 10 6 H 0.000000 7 C 3.482877 0.000000 8 H 4.288230 1.096350 0.000000 9 C 2.126847 1.468669 2.161847 0.000000 10 H 2.479035 2.161861 2.363799 1.096343 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510083 -0.510596 0.000044 2 1 0 -2.589764 -0.461659 -0.000059 3 1 0 -1.126212 -1.520972 0.000242 4 6 0 1.510037 -0.510629 -0.000042 5 1 0 1.126016 -1.520904 -0.000236 6 1 0 2.589749 -0.461809 0.000028 7 6 0 -0.734305 0.577949 -0.000059 8 1 0 -1.181832 1.578800 -0.000240 9 6 0 0.734364 0.577912 0.000062 10 1 0 1.181967 1.578722 0.000233 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7309176 5.8385440 4.5555449 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6581581844 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000026 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469295521566E-01 A.U. after 10 cycles NFock= 9 Conv=0.38D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903308 -0.002056105 0.000001405 2 1 0.000369683 -0.000128027 -0.000000222 3 1 -0.000227947 0.000131583 0.000000128 4 6 -0.002156101 0.000224194 0.000001946 5 1 0.000026041 -0.000249628 -0.000000594 6 1 0.000070048 0.000394807 -0.000001104 7 6 0.000273207 0.001007308 -0.000000960 8 1 0.000851475 0.000406989 -0.000000001 9 6 0.000927473 -0.000261833 0.000000358 10 1 0.000769430 0.000530711 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.002156101 RMS 0.000682424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183389 RMS 0.000633189 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.05D-04 DEPred=-2.10D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 8.4853D-01 1.8541D-01 Trust test= 9.73D-01 RLast= 6.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.08863 0.16000 0.16000 Eigenvalues --- 0.16000 0.16024 0.16981 0.22000 0.23812 Eigenvalues --- 0.36567 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37584 0.45390 0.50298 0.52586 RFO step: Lambda=-3.36759340D-05 EMin= 2.07023629D-02 Quartic linear search produced a step of -0.02914. Iteration 1 RMS(Cart)= 0.00517195 RMS(Int)= 0.00000894 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04240 -0.00031 -0.00016 -0.00019 -0.00034 2.04205 R2 2.04249 -0.00020 -0.00011 -0.00010 -0.00021 2.04228 R3 2.52599 -0.00218 -0.00005 -0.00476 -0.00481 2.52119 R4 2.04242 -0.00018 -0.00012 0.00000 -0.00012 2.04230 R5 2.04245 -0.00032 -0.00015 -0.00025 -0.00040 2.04205 R6 2.52587 -0.00209 -0.00004 -0.00457 -0.00461 2.52126 R7 2.07180 -0.00089 -0.00017 -0.00160 -0.00176 2.07004 R8 2.77538 -0.00073 -0.00014 -0.00096 -0.00111 2.77427 R9 2.07179 -0.00088 -0.00017 -0.00157 -0.00174 2.07004 A1 1.97918 -0.00028 0.00086 -0.00495 -0.00409 1.97509 A2 2.14468 0.00022 -0.00051 0.00323 0.00272 2.14740 A3 2.15933 0.00006 -0.00035 0.00172 0.00137 2.16069 A4 1.97923 -0.00029 0.00086 -0.00500 -0.00415 1.97508 A5 2.15923 0.00008 -0.00034 0.00177 0.00143 2.16065 A6 2.14473 0.00021 -0.00052 0.00324 0.00272 2.14745 A7 2.10193 -0.00003 -0.00051 0.00135 0.00084 2.10277 A8 2.18995 -0.00059 0.00012 -0.00307 -0.00295 2.18700 A9 1.99130 0.00063 0.00039 0.00172 0.00211 1.99341 A10 2.18994 -0.00059 0.00012 -0.00306 -0.00294 2.18700 A11 2.10192 -0.00003 -0.00051 0.00138 0.00087 2.10279 A12 1.99133 0.00062 0.00039 0.00168 0.00207 1.99340 D1 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D6 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14158 D7 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14158 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00031 0.00000 0.00000 0.00001 0.00001 0.00031 D10 -3.14131 0.00000 0.00000 0.00002 0.00002 -3.14128 D11 -3.14129 0.00000 0.00000 0.00001 0.00000 -3.14129 D12 0.00028 0.00000 0.00000 0.00002 0.00002 0.00030 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000633 0.000300 NO Maximum Displacement 0.012660 0.001800 NO RMS Displacement 0.005173 0.001200 NO Predicted change in Energy=-1.702965D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048502 5.404974 -1.046479 2 1 0 2.472160 6.319054 -1.047001 3 1 0 4.115724 5.575302 -1.046834 4 6 0 4.551979 2.797089 -1.044619 5 1 0 5.234141 3.635331 -1.045052 6 1 0 5.054244 1.840306 -1.044078 7 6 0 2.490352 4.193183 -1.045505 8 1 0 1.400446 4.083452 -1.045205 9 6 0 3.223580 2.921317 -1.044765 10 1 0 2.582442 2.033124 -1.044310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080608 0.000000 3 H 1.080729 1.804016 0.000000 4 C 3.010234 4.090219 2.812257 0.000000 5 H 2.812234 3.851093 2.239274 1.080738 0.000000 6 H 4.090216 5.169754 3.851106 1.080604 1.804017 7 C 1.334155 2.125949 2.133563 2.489857 2.799925 8 H 2.112466 2.479212 3.098122 3.403953 3.859797 9 C 2.489821 3.479835 2.799921 1.334195 2.133582 10 H 3.403908 4.287349 3.859790 2.112514 3.098157 6 7 8 9 10 6 H 0.000000 7 C 3.479882 0.000000 8 H 4.287418 1.095416 0.000000 9 C 2.126010 1.468083 2.162031 0.000000 10 H 2.479311 2.162022 2.366635 1.095420 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505101 -0.510255 0.000046 2 1 0 -2.584862 -0.467496 -0.000049 3 1 0 -1.119626 -1.519901 0.000241 4 6 0 1.505134 -0.510236 -0.000050 5 1 0 1.119648 -1.519887 -0.000229 6 1 0 2.584892 -0.467491 0.000058 7 6 0 -0.734056 0.578533 -0.000060 8 1 0 -1.183356 1.577565 -0.000242 9 6 0 0.734027 0.578557 0.000060 10 1 0 1.183278 1.577616 0.000250 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7269535 5.8684752 4.5735534 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7135596230 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000018 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469186683372E-01 A.U. after 9 cycles NFock= 8 Conv=0.79D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402341 0.001350505 -0.000001463 2 1 0.000093161 -0.000020198 -0.000000082 3 1 0.000043652 0.000088973 0.000000070 4 6 0.001319975 -0.000315654 -0.000001861 5 1 0.000095889 -0.000010864 0.000001001 6 1 0.000023958 0.000090870 0.000000851 7 6 -0.001114135 -0.001166070 0.000001563 8 1 0.000315267 0.000202436 0.000000150 9 6 -0.001518962 -0.000392491 -0.000000280 10 1 0.000338853 0.000172492 0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001518962 RMS 0.000554137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001514668 RMS 0.000393239 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.09D-05 DEPred=-1.70D-05 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 8.4853D-01 3.4498D-02 Trust test= 6.39D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.08778 0.15727 0.16000 Eigenvalues --- 0.16000 0.16000 0.16085 0.22000 0.23500 Eigenvalues --- 0.35498 0.36953 0.37230 0.37230 0.37230 Eigenvalues --- 0.37244 0.45389 0.50863 0.80561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.04026789D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.73331 0.26669 Iteration 1 RMS(Cart)= 0.00081456 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04205 -0.00007 0.00009 -0.00039 -0.00030 2.04176 R2 2.04228 0.00006 0.00006 -0.00007 -0.00001 2.04227 R3 2.52119 0.00151 0.00128 0.00068 0.00196 2.52315 R4 2.04230 0.00005 0.00003 -0.00005 -0.00002 2.04228 R5 2.04205 -0.00007 0.00011 -0.00040 -0.00030 2.04175 R6 2.52126 0.00146 0.00123 0.00067 0.00190 2.52316 R7 2.07004 -0.00033 0.00047 -0.00144 -0.00097 2.06907 R8 2.77427 0.00052 0.00030 0.00009 0.00038 2.77466 R9 2.07004 -0.00034 0.00047 -0.00144 -0.00098 2.06907 A1 1.97509 -0.00010 0.00109 -0.00121 -0.00012 1.97497 A2 2.14740 0.00004 -0.00073 0.00074 0.00001 2.14742 A3 2.16069 0.00006 -0.00036 0.00047 0.00011 2.16080 A4 1.97508 -0.00010 0.00111 -0.00122 -0.00011 1.97497 A5 2.16065 0.00007 -0.00038 0.00052 0.00014 2.16079 A6 2.14745 0.00003 -0.00073 0.00070 -0.00003 2.14743 A7 2.10277 -0.00021 -0.00022 -0.00094 -0.00116 2.10161 A8 2.18700 0.00008 0.00079 -0.00084 -0.00006 2.18694 A9 1.99341 0.00014 -0.00056 0.00178 0.00121 1.99463 A10 2.18700 0.00007 0.00078 -0.00084 -0.00006 2.18694 A11 2.10279 -0.00022 -0.00023 -0.00094 -0.00117 2.10162 A12 1.99340 0.00014 -0.00055 0.00178 0.00123 1.99463 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D3 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 D6 3.14158 0.00000 0.00001 0.00002 0.00003 -3.14157 D7 -3.14158 0.00000 -0.00001 -0.00002 -0.00003 3.14158 D8 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00000 D9 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D10 -3.14128 0.00000 -0.00001 0.00001 0.00001 -3.14128 D11 -3.14129 0.00000 0.00000 0.00002 0.00001 -3.14127 D12 0.00030 0.00000 -0.00001 0.00001 0.00000 0.00030 Item Value Threshold Converged? Maximum Force 0.001515 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.002035 0.001800 NO RMS Displacement 0.000814 0.001200 YES Predicted change in Energy=-3.753343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048301 5.405597 -1.046483 2 1 0 2.472100 6.319581 -1.047000 3 1 0 4.115508 5.575987 -1.046847 4 6 0 4.552397 2.796617 -1.044628 5 1 0 5.234617 3.634799 -1.045034 6 1 0 5.054625 1.839992 -1.044071 7 6 0 2.489655 4.192890 -1.045503 8 1 0 1.400127 4.084529 -1.045191 9 6 0 3.222990 2.920853 -1.044773 10 1 0 2.583251 2.032288 -1.044319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080451 0.000000 3 H 1.080723 1.803807 0.000000 4 C 3.011492 4.091322 2.813499 0.000000 5 H 2.813486 3.852214 2.240674 1.080728 0.000000 6 H 4.091318 5.170702 3.852221 1.080446 1.803809 7 C 1.335195 2.126764 2.134562 2.490881 2.801122 8 H 2.112274 2.478828 3.098022 3.405220 3.860773 9 C 2.490878 3.480688 2.801130 1.335200 2.134563 10 H 3.405215 4.288735 3.860780 2.112281 3.098028 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.288742 1.094903 0.000000 9 C 2.126770 1.468284 2.162630 0.000000 10 H 2.478844 2.162629 2.368856 1.094904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505744 -0.510583 0.000048 2 1 0 -2.585351 -0.467888 -0.000050 3 1 0 -1.120341 -1.520250 0.000251 4 6 0 1.505748 -0.510582 -0.000047 5 1 0 1.120333 -1.520249 -0.000253 6 1 0 2.585351 -0.467895 0.000044 7 6 0 -0.734143 0.579085 -0.000064 8 1 0 -1.184432 1.577110 -0.000257 9 6 0 0.734142 0.579088 0.000065 10 1 0 1.184424 1.577116 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7073284 5.8642257 4.5700168 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7010332381 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\at3815\Year 3 TS labs\Exercise\at3815mindiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.469143902933E-01 A.U. after 9 cycles NFock= 8 Conv=0.15D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008704 0.000106302 -0.000000327 2 1 0.000038710 -0.000028170 -0.000000002 3 1 0.000000318 0.000024195 -0.000000036 4 6 0.000081653 -0.000056201 0.000001254 5 1 0.000020116 -0.000013813 -0.000000326 6 1 -0.000004780 0.000046132 -0.000000397 7 6 -0.000203515 -0.000112173 0.000000110 8 1 0.000134655 0.000077062 0.000000237 9 6 -0.000193474 -0.000121415 -0.000000063 10 1 0.000135020 0.000078081 -0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000203515 RMS 0.000077760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142257 RMS 0.000052592 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.28D-06 DEPred=-3.75D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-03 DXNew= 8.4853D-01 1.1792D-02 Trust test= 1.14D+00 RLast= 3.93D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02070 0.02070 0.02070 0.02070 0.02111 Eigenvalues --- 0.02111 0.02157 0.09064 0.13429 0.16000 Eigenvalues --- 0.16000 0.16000 0.16034 0.22000 0.23620 Eigenvalues --- 0.32625 0.36947 0.37230 0.37230 0.37230 Eigenvalues --- 0.37247 0.45390 0.52588 0.79393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.79252783D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.33895 -0.24749 -0.09145 Iteration 1 RMS(Cart)= 0.00036639 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04176 -0.00004 -0.00013 -0.00004 -0.00017 2.04158 R2 2.04227 0.00000 -0.00002 0.00002 0.00000 2.04227 R3 2.52315 0.00011 0.00023 -0.00003 0.00020 2.52335 R4 2.04228 0.00000 -0.00002 0.00001 -0.00001 2.04227 R5 2.04175 -0.00004 -0.00014 -0.00003 -0.00017 2.04158 R6 2.52316 0.00010 0.00022 -0.00004 0.00019 2.52335 R7 2.06907 -0.00014 -0.00049 -0.00006 -0.00055 2.06851 R8 2.77466 0.00008 0.00003 0.00005 0.00008 2.77473 R9 2.06907 -0.00014 -0.00049 -0.00007 -0.00056 2.06851 A1 1.97497 -0.00003 -0.00042 0.00015 -0.00027 1.97470 A2 2.14742 0.00001 0.00025 -0.00015 0.00010 2.14752 A3 2.16080 0.00002 0.00016 0.00000 0.00017 2.16097 A4 1.97497 -0.00003 -0.00042 0.00015 -0.00027 1.97470 A5 2.16079 0.00002 0.00018 0.00000 0.00018 2.16097 A6 2.14743 0.00001 0.00024 -0.00015 0.00009 2.14752 A7 2.10161 -0.00006 -0.00032 -0.00014 -0.00045 2.10116 A8 2.18694 -0.00001 -0.00029 0.00009 -0.00020 2.18675 A9 1.99463 0.00007 0.00061 0.00004 0.00065 1.99528 A10 2.18694 -0.00001 -0.00029 0.00009 -0.00020 2.18675 A11 2.10162 -0.00006 -0.00032 -0.00014 -0.00046 2.10116 A12 1.99463 0.00007 0.00061 0.00005 0.00065 1.99528 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 D6 -3.14157 0.00000 0.00001 -0.00003 -0.00002 3.14159 D7 3.14158 0.00000 -0.00001 0.00003 0.00003 -3.14158 D8 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D9 0.00033 0.00000 0.00001 0.00001 0.00002 0.00035 D10 -3.14128 0.00000 0.00000 0.00002 0.00002 -3.14125 D11 -3.14127 0.00000 0.00001 0.00001 0.00002 -3.14126 D12 0.00030 0.00000 0.00000 0.00002 0.00002 0.00033 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000366 0.001200 YES Predicted change in Energy=-1.941009D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0807 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0804 -DE/DX = 0.0 ! ! R6 R(4,9) 1.3352 -DE/DX = 0.0001 ! ! R7 R(7,8) 1.0949 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.4683 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0949 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 113.1572 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.0379 -DE/DX = 0.0 ! ! A3 A(3,1,7) 123.8049 -DE/DX = 0.0 ! ! A4 A(5,4,6) 113.1574 -DE/DX = 0.0 ! ! A5 A(5,4,9) 123.8042 -DE/DX = 0.0 ! ! A6 A(6,4,9) 123.0384 -DE/DX = 0.0 ! ! A7 A(1,7,8) 120.4135 -DE/DX = -0.0001 ! ! A8 A(1,7,9) 125.3027 -DE/DX = 0.0 ! ! A9 A(8,7,9) 114.2838 -DE/DX = 0.0001 ! ! A10 A(4,9,7) 125.3026 -DE/DX = 0.0 ! ! A11 A(4,9,10) 120.4137 -DE/DX = -0.0001 ! ! A12 A(7,9,10) 114.2837 -DE/DX = 0.0001 ! ! D1 D(2,1,7,8) 0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,7,9) 179.9998 -DE/DX = 0.0 ! ! D3 D(3,1,7,8) -179.9992 -DE/DX = 0.0 ! ! D4 D(3,1,7,9) 0.0001 -DE/DX = 0.0 ! ! D5 D(5,4,9,7) 0.0004 -DE/DX = 0.0 ! ! D6 D(5,4,9,10) 180.0012 -DE/DX = 0.0 ! ! D7 D(6,4,9,7) -180.0007 -DE/DX = 0.0 ! ! D8 D(6,4,9,10) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,7,9,4) 0.0189 -DE/DX = 0.0 ! ! D10 D(1,7,9,10) -179.9819 -DE/DX = 0.0 ! ! D11 D(8,7,9,4) -179.9818 -DE/DX = 0.0 ! ! D12 D(8,7,9,10) 0.0175 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.048301 5.405597 -1.046483 2 1 0 2.472100 6.319581 -1.047000 3 1 0 4.115508 5.575987 -1.046847 4 6 0 4.552397 2.796617 -1.044628 5 1 0 5.234617 3.634799 -1.045034 6 1 0 5.054625 1.839992 -1.044071 7 6 0 2.489655 4.192890 -1.045503 8 1 0 1.400127 4.084529 -1.045191 9 6 0 3.222990 2.920853 -1.044773 10 1 0 2.583251 2.032288 -1.044319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080451 0.000000 3 H 1.080723 1.803807 0.000000 4 C 3.011492 4.091322 2.813499 0.000000 5 H 2.813486 3.852214 2.240674 1.080728 0.000000 6 H 4.091318 5.170702 3.852221 1.080446 1.803809 7 C 1.335195 2.126764 2.134562 2.490881 2.801122 8 H 2.112274 2.478828 3.098022 3.405220 3.860773 9 C 2.490878 3.480688 2.801130 1.335200 2.134563 10 H 3.405215 4.288735 3.860780 2.112281 3.098028 6 7 8 9 10 6 H 0.000000 7 C 3.480691 0.000000 8 H 4.288742 1.094903 0.000000 9 C 2.126770 1.468284 2.162630 0.000000 10 H 2.478844 2.162629 2.368856 1.094904 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505744 -0.510583 0.000048 2 1 0 -2.585351 -0.467888 -0.000050 3 1 0 -1.120341 -1.520250 0.000251 4 6 0 1.505748 -0.510582 -0.000047 5 1 0 1.120333 -1.520249 -0.000253 6 1 0 2.585351 -0.467895 0.000044 7 6 0 -0.734143 0.579085 -0.000064 8 1 0 -1.184432 1.577110 -0.000257 9 6 0 0.734142 0.579088 0.000065 10 1 0 1.184424 1.577116 0.000255 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7073284 5.8642257 4.5700168 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03446 -0.94036 -0.80967 -0.67661 -0.62058 Alpha occ. eigenvalues -- -0.55081 -0.52090 -0.45600 -0.43934 -0.43743 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01105 0.07398 0.16137 0.18987 0.21338 Alpha virt. eigenvalues -- 0.21559 0.21593 0.23004 0.23270 0.23400 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851717 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323713 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848468 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851717 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 4.113782 0.000000 0.000000 0.000000 8 H 0.000000 0.862320 0.000000 0.000000 9 C 0.000000 0.000000 4.113782 0.000000 10 H 0.000000 0.000000 0.000000 0.862320 Mulliken charges: 1 1 C -0.323715 2 H 0.148283 3 H 0.151532 4 C -0.323713 5 H 0.151532 6 H 0.148283 7 C -0.113782 8 H 0.137680 9 C -0.113782 10 H 0.137680 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023899 4 C -0.023898 7 C 0.023899 9 C 0.023898 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0734 Z= 0.0000 Tot= 0.0734 N-N= 7.070103323812D+01 E-N=-1.145175661130D+02 KE=-1.311495082429D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|AT3815|31-Oct-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,3.0483011644,5.4055971416,-1.0464830112|H,2.4721001797,6.3 195808443,-1.0469996774|H,4.1155077516,5.5759867781,-1.046846919|C,4.5 523968847,2.7966166873,-1.0446283431|H,5.2346165684,3.6347986329,-1.04 5033906|H,5.0546254462,1.8399920473,-1.0440709847|C,2.4896545816,4.192 8901638,-1.0455027274|H,1.4001270207,4.0845285628,-1.0451910065|C,3.22 29898418,2.9208531946,-1.0447734703|H,2.583251461,2.0322877573,-1.0443 185042||Version=EM64W-G09RevD.01|State=1-A|HF=0.0469144|RMSD=1.456e-00 9|RMSF=7.776e-005|Dipole=-0.0250321,-0.0144245,0.0000158|PG=C01 [X(C4H 6)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 11:46:45 2017.