Entering Link 1 = C:\G03W\l1.exe PID= 2448. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bc608\Year 3 Labs\Computational Labs\Module 3\Exercise 1\Diels Alder\Butadiene\Butadiene_AM1_opt.chk --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.86623 1.96667 0.22966 H -1.29652 2.86615 0.12349 C -1.1488 0.6232 0.45768 H -0.08062 0.58923 0.50994 C -1.87036 -0.51602 0.59214 H -1.37189 -1.44947 0.75057 H -2.93854 -0.48206 0.53988 C -3.21913 2.00969 0.16346 H -3.7176 2.94314 0.00503 H -3.78884 1.11021 0.26963 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) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.3552 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.0 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.0 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0 estimate D2E/DX2 ! ! A10 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -179.9999 estimate D2E/DX2 ! ! D3 D(8,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,8,9) -0.0001 estimate D2E/DX2 ! ! D5 D(2,1,8,10) -179.9999 estimate D2E/DX2 ! ! D6 D(3,1,8,9) 179.9998 estimate D2E/DX2 ! ! D7 D(1,3,5,6) 179.9999 estimate D2E/DX2 ! ! D8 D(1,3,5,7) -0.0002 estimate D2E/DX2 ! ! D9 D(4,3,5,6) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.866230 1.966668 0.229655 2 1 0 -1.296521 2.866146 0.123488 3 6 0 -1.148800 0.623202 0.457677 4 1 0 -0.080617 0.589233 0.509940 5 6 0 -1.870360 -0.516025 0.592142 6 1 0 -1.371886 -1.449472 0.750571 7 1 0 -2.938543 -0.482055 0.539880 8 6 0 -3.219128 2.009691 0.163463 9 1 0 -3.717603 2.943139 0.005035 10 1 0 -3.788837 1.110214 0.269632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.540000 2.272510 0.000000 4 H 2.272510 2.610000 1.070000 0.000000 5 C 2.509019 3.462370 1.355200 2.105120 0.000000 6 H 3.490808 4.361590 2.105120 2.425200 1.070000 7 H 2.691159 3.752342 2.105120 3.052261 1.070000 8 C 1.355200 2.105120 2.509019 3.462370 2.895200 9 H 2.105120 2.425200 3.490808 4.361590 3.965200 10 H 2.105120 3.052261 2.691159 3.752342 2.535590 6 7 8 9 10 6 H 0.000000 7 H 1.853294 0.000000 8 C 3.965200 2.535590 0.000000 9 H 5.035200 3.553160 1.070000 0.000000 10 H 3.553160 1.825200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770000 0.625940 0.000000 2 1 0 -1.305000 1.552587 0.000000 3 6 0 0.770000 0.625940 0.000000 4 1 0 1.305000 1.552587 0.000000 5 6 0 1.447600 -0.547698 0.000000 6 1 0 2.517600 -0.547698 -0.000001 7 1 0 0.912600 -1.474345 0.000000 8 6 0 -1.447600 -0.547698 0.000000 9 1 0 -2.517600 -0.547698 0.000002 10 1 0 -0.912600 -1.474345 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.9524443234 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.593361 Diff= 0.126D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.014475 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.753675 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.739D-03 DiagD=F ESCF= 1.720078 Diff=-0.336D-01 RMSDP= 0.330D-03. It= 5 PL= 0.349D-03 DiagD=F ESCF= 1.728997 Diff= 0.892D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.164D-03 DiagD=F ESCF= 1.728942 Diff=-0.556D-04 RMSDP= 0.134D-03. It= 7 PL= 0.887D-03 DiagD=F ESCF= 1.728094 Diff=-0.847D-03 RMSDP= 0.442D-03. It= 8 PL= 0.470D-03 DiagD=F ESCF= 1.729059 Diff= 0.965D-03 RMSDP= 0.212D-03. It= 9 PL= 0.218D-03 DiagD=F ESCF= 1.728957 Diff=-0.103D-03 RMSDP= 0.187D-03. It= 10 PL= 0.128D-04 DiagD=F ESCF= 1.728902 Diff=-0.548D-04 RMSDP= 0.752D-05. It= 11 PL= 0.536D-05 DiagD=F ESCF= 1.728926 Diff= 0.238D-04 RMSDP= 0.361D-05. 3-point extrapolation. It= 12 PL= 0.272D-05 DiagD=F ESCF= 1.728925 Diff=-0.283D-07 RMSDP= 0.342D-05. It= 13 PL= 0.477D-04 DiagD=F ESCF= 1.728922 Diff=-0.329D-05 RMSDP= 0.320D-04. It= 14 PL= 0.242D-04 DiagD=F ESCF= 1.728926 Diff= 0.398D-05 RMSDP= 0.157D-04. It= 15 PL= 0.117D-04 DiagD=F ESCF= 1.728926 Diff=-0.530D-06 RMSDP= 0.149D-04. It= 16 PL= 0.721D-06 DiagD=F ESCF= 1.728925 Diff=-0.323D-06 RMSDP= 0.237D-06. It= 17 PL= 0.289D-06 DiagD=F ESCF= 1.728925 Diff= 0.154D-06 RMSDP= 0.102D-06. It= 18 PL= 0.122D-06 DiagD=F ESCF= 1.728925 Diff=-0.261D-10 RMSDP= 0.891D-07. Energy= 0.063538085954 NIter= 19. Dipole moment= 0.000000 0.001507 0.000001 ********************************************************************** 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 -- -1.31392 -1.12236 -0.87859 -0.71346 -0.62595 Alpha occ. eigenvalues -- -0.54527 -0.51586 -0.45694 -0.44342 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01874 0.07537 0.13919 0.15423 0.16407 Alpha virt. eigenvalues -- 0.17265 0.18747 0.19459 0.20377 0.20879 Alpha virt. eigenvalues -- 0.21777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872564 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138887 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872564 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.218134 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885517 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 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.884898 0.000000 0.000000 0.000000 8 C 0.000000 4.218134 0.000000 0.000000 9 H 0.000000 0.000000 0.885517 0.000000 10 H 0.000000 0.000000 0.000000 0.884898 Mulliken atomic charges: 1 1 C -0.138887 2 H 0.127436 3 C -0.138887 4 H 0.127436 5 C -0.218134 6 H 0.114483 7 H 0.115102 8 C -0.218134 9 H 0.114483 10 H 0.115102 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.011451 2 H 0.000000 3 C -0.011451 4 H 0.000000 5 C 0.011451 6 H 0.000000 7 H 0.000000 8 C 0.011451 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008446857 -0.068263445 0.009597772 2 1 0.016790743 0.010589410 -0.000803392 3 6 -0.061590451 0.031253734 -0.007292798 4 1 0.018220713 0.007911633 -0.000348897 5 6 0.029076733 0.041750499 -0.004811402 6 1 0.004766355 -0.018849328 0.002964585 7 1 -0.018424580 -0.009724809 0.000604743 8 6 0.051055156 0.000593493 0.002174312 9 1 -0.013032620 0.014481192 -0.002692567 10 1 -0.018415193 -0.009742380 0.000607644 ------------------------------------------------------------------- Cartesian Forces: Max 0.068263445 RMS 0.024015260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059998743 RMS 0.017145807 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 5.28091760D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11074807 RMS(Int)= 0.00575961 Iteration 2 RMS(Cart)= 0.00800717 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00002604 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 0.01792 0.00000 0.04936 0.04936 2.07137 R2 2.91018 -0.06000 0.00000 -0.21119 -0.21119 2.69899 R3 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R4 2.02201 0.01792 0.00000 0.04936 0.04936 2.07137 R5 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R6 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 R7 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 R8 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 R9 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 A1 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A2 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A3 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A4 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A5 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A6 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A7 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A8 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A9 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 A10 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A11 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A12 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059999 0.000450 NO RMS Force 0.017146 0.000300 NO Maximum Displacement 0.275987 0.001800 NO RMS Displacement 0.113674 0.001200 NO Predicted change in Energy=-1.547146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887272 1.893047 0.239478 2 1 0 -1.227317 2.762743 0.141657 3 6 0 -1.221904 0.647073 0.450952 4 1 0 -0.128006 0.704163 0.491052 5 6 0 -1.845803 -0.524927 0.594529 6 1 0 -1.271926 -1.445424 0.754407 7 1 0 -2.936105 -0.628101 0.561322 8 6 0 -3.212796 2.034917 0.160061 9 1 0 -3.658270 3.023266 -0.004042 10 1 0 -3.909125 1.193984 0.252067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096121 0.000000 3 C 1.428246 2.138166 0.000000 4 H 2.138166 2.359728 1.096121 0.000000 5 C 2.444254 3.375854 1.335458 2.114757 0.000000 6 H 3.433539 4.252778 2.114978 2.449211 1.096454 7 H 2.749513 3.820196 2.139331 3.108905 1.095677 8 C 1.335458 2.114757 2.444254 3.375854 2.934320 9 H 2.114978 2.449211 3.433539 4.252778 4.029019 10 H 2.139331 3.108905 2.749513 3.820196 2.707256 6 7 8 9 10 6 H 0.000000 7 H 1.864079 0.000000 8 C 4.029019 2.707256 0.000000 9 H 5.122409 3.764789 1.096454 0.000000 10 H 3.764789 2.088636 1.095677 1.864079 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714123 0.584605 0.000001 2 1 0 1.179864 1.576859 0.000001 3 6 0 -0.714123 0.584605 0.000000 4 1 0 -1.179864 1.576859 -0.000002 5 6 0 -1.467160 -0.518292 0.000000 6 1 0 -2.561204 -0.445648 -0.000001 7 1 0 -1.044318 -1.529090 0.000000 8 6 0 1.467160 -0.518292 -0.000001 9 1 0 2.561204 -0.445648 0.000000 10 1 0 1.044318 -1.529090 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4087665 6.1536187 4.7280305 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.3401904827 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.114D+01 DiagD=T ESCF= 59.494515 Diff= 0.552D+02 RMSDP= 0.302D+00. It= 2 PL= 0.374D+00 DiagD=T ESCF= 10.119489 Diff=-0.494D+02 RMSDP= 0.493D-01. It= 3 PL= 0.184D+00 DiagD=T ESCF= 2.824828 Diff=-0.729D+01 RMSDP= 0.388D-01. It= 4 PL= 0.299D-01 DiagD=T ESCF= -0.325205 Diff=-0.315D+01 RMSDP= 0.588D-02. It= 5 PL= 0.973D-02 DiagD=F ESCF= 1.363162 Diff= 0.169D+01 RMSDP= 0.132D-02. It= 6 PL= 0.363D-02 DiagD=F ESCF= 1.357588 Diff=-0.557D-02 RMSDP= 0.737D-03. It= 7 PL= 0.151D-03 DiagD=F ESCF= 1.356296 Diff=-0.129D-02 RMSDP= 0.391D-04. It= 8 PL= 0.869D-04 DiagD=F ESCF= 1.356767 Diff= 0.472D-03 RMSDP= 0.141D-04. It= 9 PL= 0.415D-04 DiagD=F ESCF= 1.356767 Diff=-0.673D-06 RMSDP= 0.110D-04. It= 10 PL= 0.288D-05 DiagD=F ESCF= 1.356766 Diff=-0.275D-06 RMSDP= 0.638D-06. It= 11 PL= 0.115D-05 DiagD=F ESCF= 1.356766 Diff= 0.125D-06 RMSDP= 0.220D-06. It= 12 PL= 0.499D-06 DiagD=F ESCF= 1.356766 Diff=-0.168D-09 RMSDP= 0.155D-06. It= 13 PL= 0.688D-07 DiagD=F ESCF= 1.356766 Diff=-0.594D-10 RMSDP= 0.157D-07. Energy= 0.049861224927 NIter= 14. Dipole moment= 0.000000 -0.021620 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010428758 0.011668357 -0.002166000 2 1 0.002899675 0.005719357 -0.000707090 3 6 0.003881037 -0.015128316 0.002381731 4 1 0.006387410 -0.000811808 0.000401382 5 6 0.004533818 -0.003319739 0.000685857 6 1 -0.001743056 -0.002426202 0.000277192 7 1 -0.000377154 -0.002062472 0.000284503 8 6 -0.000227059 0.005595479 -0.000828022 9 1 -0.002996784 -0.000078445 -0.000121089 10 1 -0.001929129 0.000843790 -0.000208463 ------------------------------------------------------------------- Cartesian Forces: Max 0.015128316 RMS 0.004738110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027222671 RMS 0.006129849 Search for a local minimum. Step number 2 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.5274019E-02 0.1002309E-01 0.5261868 Update second derivatives using D2CorL and points 1 2 Trust test= 8.84D-01 RLast= 3.18D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.00892204D-04. Quartic linear search produced a step of -0.08826. Iteration 1 RMS(Cart)= 0.06882617 RMS(Int)= 0.00074962 Iteration 2 RMS(Cart)= 0.00091267 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R2 2.69899 0.02722 0.01864 0.04205 0.06069 2.75968 R3 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R4 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R5 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R6 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 R7 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 R8 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 R9 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 A1 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A2 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A3 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A4 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A5 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A6 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A7 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A8 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A9 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 A10 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A11 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A12 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027223 0.000450 NO RMS Force 0.006130 0.000300 NO Maximum Displacement 0.186707 0.001800 NO RMS Displacement 0.069044 0.001200 NO Predicted change in Energy=-1.538712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.912652 1.897596 0.237693 2 1 0 -1.233093 2.761954 0.141516 3 6 0 -1.232323 0.623607 0.453921 4 1 0 -0.131896 0.699843 0.491511 5 6 0 -1.814208 -0.573158 0.602974 6 1 0 -1.213401 -1.479380 0.761956 7 1 0 -2.900428 -0.726902 0.577330 8 6 0 -3.235283 2.087961 0.151314 9 1 0 -3.653790 3.090514 -0.013673 10 1 0 -3.971450 1.278704 0.236940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103705 0.000000 3 C 1.460359 2.161047 0.000000 4 H 2.161047 2.363775 1.103705 0.000000 5 C 2.499550 3.416667 1.339050 2.112612 0.000000 6 H 3.488233 4.286520 2.125512 2.447817 1.098855 7 H 2.824721 3.891280 2.149809 3.115724 1.097346 8 C 1.339050 2.112612 2.499550 3.416667 3.050411 9 H 2.125512 2.447817 3.488233 4.286520 4.145698 10 H 2.149809 3.115724 2.824721 3.891280 2.866543 6 7 8 9 10 6 H 0.000000 7 H 1.856440 0.000000 8 C 4.145698 2.866543 0.000000 9 H 5.238419 3.935671 1.098855 0.000000 10 H 3.935671 2.299002 1.097346 1.856440 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730180 0.569386 -0.000002 2 1 0 1.181887 1.576423 0.000004 3 6 0 -0.730180 0.569386 -0.000001 4 1 0 -1.181887 1.576423 0.000001 5 6 0 -1.525206 -0.508106 0.000000 6 1 0 -2.619209 -0.404968 0.000003 7 1 0 -1.149501 -1.539132 0.000003 8 6 0 1.525206 -0.508106 0.000001 9 1 0 2.619209 -0.404968 0.000004 10 1 0 1.149501 -1.539132 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9860313 5.7473328 4.5117295 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.5983697941 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.084412 Diff= 0.748D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.600324 Diff=-0.348D+01 RMSDP= 0.738D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 1.359032 Diff=-0.241D+00 RMSDP= 0.309D-02. It= 4 PL= 0.111D-02 DiagD=F ESCF= 1.328325 Diff=-0.307D-01 RMSDP= 0.236D-03. It= 5 PL= 0.474D-03 DiagD=F ESCF= 1.336640 Diff= 0.831D-02 RMSDP= 0.975D-04. It= 6 PL= 0.205D-03 DiagD=F ESCF= 1.336611 Diff=-0.283D-04 RMSDP= 0.739D-04. It= 7 PL= 0.150D-04 DiagD=F ESCF= 1.336600 Diff=-0.111D-04 RMSDP= 0.411D-05. It= 8 PL= 0.652D-05 DiagD=F ESCF= 1.336605 Diff= 0.460D-05 RMSDP= 0.189D-05. It= 9 PL= 0.292D-05 DiagD=F ESCF= 1.336605 Diff=-0.915D-08 RMSDP= 0.172D-05. It= 10 PL= 0.277D-06 DiagD=F ESCF= 1.336605 Diff=-0.501D-08 RMSDP= 0.607D-07. Energy= 0.049120284790 NIter= 11. Dipole moment= 0.000000 -0.013266 0.000001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002017901 -0.009237096 0.001259105 2 1 0.000824243 0.000403098 -0.000022238 3 6 -0.008823861 0.003507867 -0.000903076 4 1 0.000797188 0.000453763 -0.000030829 5 6 0.002756947 0.006787360 -0.000869635 6 1 -0.001176875 0.000010566 -0.000053597 7 1 0.000419730 0.000526432 -0.000058145 8 6 0.007197096 -0.001527229 0.000542813 9 1 -0.000650051 -0.000975981 0.000113634 10 1 0.000673483 0.000051219 0.000021968 ------------------------------------------------------------------- Cartesian Forces: Max 0.009237096 RMS 0.003142118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012936963 RMS 0.003385146 Search for a local minimum. Step number 3 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1385127E-02 0.1947909E-02 0.7110839 Update second derivatives using D2CorL and points 2 3 Trust test= 4.82D-01 RLast= 9.68D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.18654296D-05. Quartic linear search produced a step of -0.33605. Iteration 1 RMS(Cart)= 0.02758370 RMS(Int)= 0.00015919 Iteration 2 RMS(Cart)= 0.00017874 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 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R2 2.75968 -0.01294 -0.02039 0.00090 -0.01949 2.74019 R3 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R4 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R5 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R6 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 R7 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 R8 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 R9 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 A1 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A2 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A3 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A4 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A5 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A6 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A7 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A8 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A9 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 A10 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A11 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A12 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D3 3.14159 0.00000 0.00000 0.00003 0.00003 -3.14156 D4 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00002 D5 -3.14159 0.00000 0.00000 -0.00001 -0.00002 3.14158 D6 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D7 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.012937 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.075502 0.001800 NO RMS Displacement 0.027609 0.001200 NO Predicted change in Energy=-2.635078D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.903768 1.896520 0.238230 2 1 0 -1.229378 2.765985 0.141094 3 6 0 -1.228245 0.631529 0.452934 4 1 0 -0.126460 0.700649 0.491636 5 6 0 -1.823768 -0.554457 0.599817 6 1 0 -1.241797 -1.471799 0.759601 7 1 0 -2.912019 -0.686948 0.570991 8 6 0 -3.225058 2.069612 0.154454 9 1 0 -3.663373 3.062868 -0.010040 10 1 0 -3.944658 1.246781 0.242766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104630 0.000000 3 C 1.450045 2.157116 0.000000 4 H 2.157116 2.367472 1.104630 0.000000 5 C 2.478797 3.404271 1.335210 2.113729 0.000000 6 H 3.472118 4.282700 2.125610 2.456687 1.098061 7 H 2.793135 3.865079 2.141825 3.113047 1.096665 8 C 1.335210 2.113729 2.478797 3.404271 3.007940 9 H 2.125610 2.456687 3.472118 4.282700 4.103793 10 H 2.141825 3.113047 2.793135 3.865079 2.805373 6 7 8 9 10 6 H 0.000000 7 H 1.855049 0.000000 8 C 4.103793 2.805373 0.000000 9 H 5.198037 3.868236 1.098061 0.000000 10 H 3.868236 2.216615 1.096665 1.855049 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725023 0.574149 -0.000007 2 1 0 -1.183736 1.579031 0.000009 3 6 0 0.725023 0.574149 -0.000003 4 1 0 1.183736 1.579031 0.000013 5 6 0 1.503970 -0.510299 0.000000 6 1 0 2.599018 -0.429025 0.000011 7 1 0 1.108308 -1.533102 0.000004 8 6 0 -1.503970 -0.510299 0.000005 9 1 0 -2.599018 -0.429025 0.000013 10 1 0 -1.108308 -1.533102 -0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8104683 5.8889754 4.5900708 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8682424921 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.938D+00 DiagD=T ESCF= 61.808705 Diff= 0.575D+02 RMSDP= 0.302D+00. It= 2 PL= 0.274D+00 DiagD=T ESCF= 6.689752 Diff=-0.551D+02 RMSDP= 0.386D-01. It= 3 PL= 0.124D+00 DiagD=T ESCF= 2.078715 Diff=-0.461D+01 RMSDP= 0.258D-01. It= 4 PL= 0.103D-01 DiagD=T ESCF= 0.620190 Diff=-0.146D+01 RMSDP= 0.322D-02. It= 5 PL= 0.316D-02 DiagD=F ESCF= 1.330470 Diff= 0.710D+00 RMSDP= 0.781D-03. It= 6 PL= 0.972D-03 DiagD=F ESCF= 1.328583 Diff=-0.189D-02 RMSDP= 0.410D-03. It= 7 PL= 0.134D-03 DiagD=F ESCF= 1.328201 Diff=-0.382D-03 RMSDP= 0.290D-04. It= 8 PL= 0.667D-04 DiagD=F ESCF= 1.328335 Diff= 0.134D-03 RMSDP= 0.108D-04. It= 9 PL= 0.321D-04 DiagD=F ESCF= 1.328335 Diff=-0.378D-06 RMSDP= 0.939D-05. It= 10 PL= 0.200D-05 DiagD=F ESCF= 1.328335 Diff=-0.187D-06 RMSDP= 0.557D-06. It= 11 PL= 0.767D-06 DiagD=F ESCF= 1.328335 Diff= 0.903D-07 RMSDP= 0.161D-06. It= 12 PL= 0.347D-06 DiagD=F ESCF= 1.328335 Diff=-0.924D-10 RMSDP= 0.958D-07. Energy= 0.048816363337 NIter= 13. Dipole moment= 0.000000 -0.015223 0.000007 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097287 -0.001057099 0.000161448 2 1 0.000324678 0.000259068 -0.000024033 3 6 -0.000826329 0.000672307 -0.000134781 4 1 0.000397645 0.000122423 -0.000000950 5 6 0.001244993 0.000427402 -0.000006457 6 1 -0.000740426 -0.000308867 0.000012080 7 1 -0.000369213 -0.000364013 0.000036202 8 6 0.001053048 0.000786609 -0.000071172 9 1 -0.000671787 -0.000437359 0.000034557 10 1 -0.000509896 -0.000100469 -0.000006895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244993 RMS 0.000514635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000873488 RMS 0.000366497 Search for a local minimum. Step number 4 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.7186887E-04 0.8596719E-04 0.8360035 Update second derivatives using D2CorL and points 3 4 Trust test= 1.15D+00 RLast= 3.44D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.12814822D-06. Quartic linear search produced a step of 0.05732. Iteration 1 RMS(Cart)= 0.00413033 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R2 2.74019 -0.00063 -0.00112 -0.00100 -0.00212 2.73807 R3 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R4 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R5 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R6 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 R7 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 R8 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 R9 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 A1 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A2 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A3 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A4 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A5 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A6 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A7 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A8 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A9 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 A10 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A11 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A12 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 D1 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 D2 3.14158 0.00000 0.00000 0.00013 0.00013 -3.14148 D3 -3.14156 0.00000 0.00000 -0.00018 -0.00017 3.14145 D4 0.00002 0.00000 0.00000 -0.00012 -0.00012 -0.00010 D5 3.14158 0.00000 0.00000 0.00008 0.00008 -3.14152 D6 3.14158 0.00000 0.00000 0.00009 0.00008 -3.14152 D7 -3.14158 0.00000 0.00000 -0.00007 -0.00007 3.14153 D8 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00005 D9 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00004 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.012064 0.001800 NO RMS Displacement 0.004133 0.001200 NO Predicted change in Energy=-1.241181D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901728 1.896984 0.238324 2 1 0 -1.226589 2.766703 0.141093 3 6 0 -1.226726 0.632969 0.452853 4 1 0 -0.124298 0.702542 0.491441 5 6 0 -1.823402 -0.552909 0.599625 6 1 0 -1.248181 -1.474233 0.759625 7 1 0 -2.912607 -0.683920 0.570459 8 6 0 -3.223564 2.069045 0.154569 9 1 0 -3.668966 3.058949 -0.009814 10 1 0 -3.942465 1.244612 0.243305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105295 0.000000 3 C 1.448925 2.156389 0.000000 4 H 2.156389 2.366125 1.105295 0.000000 5 C 2.477630 3.403860 1.335616 2.115376 0.000000 6 H 3.473324 4.285858 2.129523 2.464424 1.097869 7 H 2.791640 3.864429 2.142480 3.114994 1.097443 8 C 1.335616 2.115376 2.477630 3.403860 3.005524 9 H 2.129523 2.464424 3.473324 4.285858 4.101591 10 H 2.142480 3.114994 2.791640 3.864429 2.801513 6 7 8 9 10 6 H 0.000000 7 H 1.852212 0.000000 8 C 4.101591 2.801513 0.000000 9 H 5.196343 3.862366 1.097869 0.000000 10 H 3.862366 2.210628 1.097443 1.852212 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724462 0.575143 -0.000035 2 1 0 1.183062 1.580808 0.000061 3 6 0 -0.724462 0.575143 -0.000020 4 1 0 -1.183062 1.580808 0.000067 5 6 0 -1.502762 -0.510270 -0.000001 6 1 0 -2.598171 -0.436827 0.000064 7 1 0 -1.105314 -1.533216 0.000048 8 6 0 1.502762 -0.510270 0.000025 9 1 0 2.598171 -0.436827 0.000076 10 1 0 1.105314 -1.533216 -0.000129 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7660024 5.8980552 4.5934130 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8684153891 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.971D+00 DiagD=T ESCF= 61.677269 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.292D+00 DiagD=T ESCF= 7.107093 Diff=-0.546D+02 RMSDP= 0.399D-01. It= 3 PL= 0.133D+00 DiagD=T ESCF= 2.168196 Diff=-0.494D+01 RMSDP= 0.275D-01. It= 4 PL= 0.122D-01 DiagD=T ESCF= 0.518992 Diff=-0.165D+01 RMSDP= 0.345D-02. It= 5 PL= 0.377D-02 DiagD=F ESCF= 1.330419 Diff= 0.811D+00 RMSDP= 0.834D-03. It= 6 PL= 0.120D-02 DiagD=F ESCF= 1.328264 Diff=-0.215D-02 RMSDP= 0.439D-03. It= 7 PL= 0.140D-03 DiagD=F ESCF= 1.327822 Diff=-0.442D-03 RMSDP= 0.292D-04. It= 8 PL= 0.699D-04 DiagD=F ESCF= 1.327976 Diff= 0.154D-03 RMSDP= 0.108D-04. It= 9 PL= 0.335D-04 DiagD=F ESCF= 1.327976 Diff=-0.384D-06 RMSDP= 0.934D-05. It= 10 PL= 0.215D-05 DiagD=F ESCF= 1.327976 Diff=-0.186D-06 RMSDP= 0.559D-06. It= 11 PL= 0.904D-06 DiagD=F ESCF= 1.327976 Diff= 0.888D-07 RMSDP= 0.171D-06. It= 12 PL= 0.413D-06 DiagD=F ESCF= 1.327976 Diff=-0.101D-09 RMSDP= 0.110D-06. It= 13 PL= 0.314D-07 DiagD=F ESCF= 1.327976 Diff=-0.316D-10 RMSDP= 0.981D-08. Energy= 0.048803165185 NIter= 14. Dipole moment= 0.000000 -0.016156 0.000050 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808722 0.000370755 -0.000104307 2 1 -0.000087240 0.000010095 -0.000002402 3 6 -0.000142514 -0.000875979 0.000120514 4 1 -0.000040905 -0.000076574 0.000013905 5 6 0.000649547 0.000606478 -0.000066293 6 1 -0.000207541 0.000012089 -0.000008975 7 1 -0.000028616 -0.000096449 0.000017282 8 6 0.000868741 0.000197387 0.000025491 9 1 -0.000106210 -0.000177925 0.000019056 10 1 -0.000096539 0.000030124 -0.000014271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000875979 RMS 0.000332460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000654633 RMS 0.000208309 Search for a local minimum. Step number 5 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1582096E-05 0.1458915E-04 0.1084433 Update second derivatives using D2CorL and points 4 5 Trust test= 1.06D+00 RLast= 1.28D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 9.09468460D-07. Quartic linear search produced a step of 0.07962. Iteration 1 RMS(Cart)= 0.00110386 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08870 -0.00005 0.00010 -0.00009 0.00002 2.08872 R2 2.73807 0.00049 -0.00017 0.00159 0.00142 2.73949 R3 2.52395 -0.00065 0.00006 -0.00176 -0.00170 2.52225 R4 2.08870 -0.00005 0.00010 -0.00009 0.00002 2.08872 R5 2.52395 -0.00065 0.00006 -0.00176 -0.00170 2.52225 R6 2.07467 -0.00012 -0.00003 -0.00046 -0.00049 2.07419 R7 2.07387 0.00004 0.00012 0.00032 0.00044 2.07431 R8 2.07467 -0.00012 -0.00003 -0.00046 -0.00049 2.07419 R9 2.07387 0.00004 0.00012 0.00032 0.00044 2.07431 A1 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A2 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A3 2.19288 0.00007 -0.00006 0.00048 0.00041 2.19329 A4 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A5 2.19288 0.00007 -0.00006 0.00048 0.00041 2.19329 A6 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A7 2.12593 0.00017 0.00050 0.00198 0.00248 2.12841 A8 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A9 2.00832 -0.00018 -0.00045 -0.00215 -0.00260 2.00572 A10 2.12593 0.00017 0.00050 0.00198 0.00248 2.12841 A11 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A12 2.00832 -0.00018 -0.00045 -0.00215 -0.00260 2.00572 D1 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D2 -3.14148 -0.00001 0.00001 -0.00086 -0.00085 3.14085 D3 3.14145 0.00001 -0.00001 0.00109 0.00107 -3.14066 D4 -0.00010 0.00001 -0.00001 0.00070 0.00069 0.00059 D5 -3.14152 -0.00001 0.00001 -0.00050 -0.00049 3.14117 D6 -3.14152 0.00000 0.00001 -0.00049 -0.00049 3.14118 D7 3.14153 0.00000 -0.00001 0.00052 0.00051 -3.14114 D8 0.00005 -0.00001 0.00000 -0.00040 -0.00040 -0.00035 D9 0.00004 0.00000 0.00000 -0.00034 -0.00033 -0.00029 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.002389 0.001800 NO RMS Displacement 0.001104 0.001200 YES Predicted change in Energy=-2.562138D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901946 1.897219 0.237856 2 1 0 -1.227025 2.767179 0.141176 3 6 0 -1.226592 0.632545 0.452476 4 1 0 -0.124165 0.701949 0.491625 5 6 0 -1.822387 -0.552736 0.599488 6 1 0 -1.249251 -1.474967 0.759974 7 1 0 -2.911784 -0.684261 0.571044 8 6 0 -3.222844 2.069791 0.154671 9 1 0 -3.670230 3.058599 -0.009205 10 1 0 -3.942300 1.245422 0.242375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105303 0.000000 3 C 1.449678 2.157214 0.000000 4 H 2.157214 2.367338 1.105303 0.000000 5 C 2.477779 3.403871 1.334719 2.114196 0.000000 6 H 3.474227 4.287097 2.129947 2.465115 1.097612 7 H 2.791922 3.864665 2.141940 3.114274 1.097676 8 C 1.334719 2.114196 2.477779 3.403871 3.006125 9 H 2.129947 2.465115 3.474227 4.287097 4.102045 10 H 2.141940 3.114274 2.791922 3.864665 2.802665 6 7 8 9 10 6 H 0.000000 7 H 1.850655 0.000000 8 C 4.102045 2.802664 0.000000 9 H 5.196729 3.862762 1.097612 0.000000 10 H 3.862763 2.212163 1.097676 1.850655 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724839 0.574769 -0.000196 2 1 0 -1.183669 1.580339 0.000422 3 6 0 0.724839 0.574769 -0.000159 4 1 0 1.183669 1.580339 0.000454 5 6 0 1.503063 -0.509593 -0.000016 6 1 0 2.598365 -0.438430 0.000426 7 1 0 1.106081 -1.532969 0.000414 8 6 0 -1.503063 -0.509593 0.000142 9 1 0 -2.598365 -0.438430 0.000477 10 1 0 -1.106081 -1.532968 -0.000821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7904955 5.8950878 4.5928096 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8722875134 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.975D+00 DiagD=T ESCF= 61.668782 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.294D+00 DiagD=T ESCF= 7.162612 Diff=-0.545D+02 RMSDP= 0.401D-01. It= 3 PL= 0.134D+00 DiagD=T ESCF= 2.180482 Diff=-0.498D+01 RMSDP= 0.277D-01. It= 4 PL= 0.124D-01 DiagD=T ESCF= 0.504976 Diff=-0.168D+01 RMSDP= 0.349D-02. It= 5 PL= 0.385D-02 DiagD=F ESCF= 1.330432 Diff= 0.825D+00 RMSDP= 0.842D-03. It= 6 PL= 0.123D-02 DiagD=F ESCF= 1.328238 Diff=-0.219D-02 RMSDP= 0.444D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= 1.327786 Diff=-0.452D-03 RMSDP= 0.293D-04. It= 8 PL= 0.703D-04 DiagD=F ESCF= 1.327944 Diff= 0.158D-03 RMSDP= 0.109D-04. It= 9 PL= 0.337D-04 DiagD=F ESCF= 1.327943 Diff=-0.388D-06 RMSDP= 0.938D-05. It= 10 PL= 0.216D-05 DiagD=F ESCF= 1.327943 Diff=-0.187D-06 RMSDP= 0.561D-06. It= 11 PL= 0.922D-06 DiagD=F ESCF= 1.327943 Diff= 0.894D-07 RMSDP= 0.173D-06. It= 12 PL= 0.422D-06 DiagD=F ESCF= 1.327943 Diff=-0.107D-09 RMSDP= 0.111D-06. It= 13 PL= 0.358D-07 DiagD=F ESCF= 1.327943 Diff=-0.266D-10 RMSDP= 0.104D-07. Energy= 0.048801966276 NIter= 14. Dipole moment= 0.000000 -0.016319 0.000382 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521825 -0.000068907 0.000113074 2 1 0.000028730 -0.000050839 -0.000008363 3 6 0.000226373 0.000480512 -0.000041818 4 1 -0.000023148 0.000045232 -0.000042210 5 6 -0.000356994 -0.000339214 0.000084199 6 1 0.000078477 -0.000037071 -0.000007126 7 1 -0.000002128 -0.000005463 -0.000033375 8 6 -0.000483198 -0.000111800 -0.000098444 9 1 0.000013988 0.000085518 0.000001692 10 1 -0.000003925 0.000002031 0.000032372 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521825 RMS 0.000191846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000469113 RMS 0.000131988 Search for a local minimum. Step number 6 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2728775E-05 0.4538836E-05 0.6012059 Update second derivatives using D2CorL and points 5 6 Trust test= 4.68D-01 RLast= 6.26D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 6.76996425D-08. Quartic linear search produced a step of -0.34731. Iteration 1 RMS(Cart)= 0.00134242 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08872 -0.00002 -0.00001 -0.00007 -0.00008 2.08864 R2 2.73949 -0.00017 -0.00049 0.00019 -0.00030 2.73919 R3 2.52225 0.00047 0.00059 -0.00005 0.00054 2.52279 R4 2.08872 -0.00002 -0.00001 -0.00007 -0.00008 2.08864 R5 2.52225 0.00047 0.00059 -0.00005 0.00054 2.52279 R6 2.07419 0.00007 0.00017 -0.00003 0.00014 2.07432 R7 2.07431 0.00000 -0.00015 0.00007 -0.00008 2.07423 R8 2.07419 0.00007 0.00017 -0.00003 0.00014 2.07432 R9 2.07431 0.00000 -0.00015 0.00007 -0.00008 2.07423 A1 1.99887 -0.00004 -0.00008 -0.00003 -0.00011 1.99876 A2 2.09103 0.00007 0.00022 0.00001 0.00023 2.09126 A3 2.19329 -0.00003 -0.00014 0.00002 -0.00013 2.19316 A4 1.99887 -0.00004 -0.00008 -0.00003 -0.00011 1.99876 A5 2.19329 -0.00003 -0.00014 0.00002 -0.00013 2.19316 A6 2.09103 0.00007 0.00022 0.00001 0.00023 2.09126 A7 2.12841 -0.00007 -0.00086 0.00030 -0.00056 2.12785 A8 2.14906 0.00003 -0.00004 0.00015 0.00010 2.14916 A9 2.00572 0.00003 0.00090 -0.00044 0.00046 2.00618 A10 2.12841 -0.00007 -0.00086 0.00030 -0.00056 2.12785 A11 2.14906 0.00003 -0.00004 0.00015 0.00010 2.14916 A12 2.00572 0.00003 0.00090 -0.00044 0.00046 2.00618 D1 -0.00003 0.00000 0.00002 -0.00018 -0.00017 -0.00020 D2 3.14085 0.00005 0.00030 0.00216 0.00246 -3.13988 D3 -3.14066 -0.00005 -0.00037 -0.00252 -0.00289 3.13963 D4 0.00059 -0.00004 -0.00024 -0.00144 -0.00168 -0.00110 D5 3.14117 0.00006 0.00017 0.00105 0.00122 -3.14080 D6 3.14118 0.00002 0.00017 0.00101 0.00117 -3.14083 D7 -3.14114 -0.00004 -0.00018 -0.00150 -0.00168 3.14037 D8 -0.00035 0.00006 0.00014 0.00112 0.00126 0.00091 D9 -0.00029 0.00001 0.00012 0.00096 0.00107 0.00078 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.004233 0.001800 NO RMS Displacement 0.001342 0.001200 NO Predicted change in Energy=-6.598049D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901876 1.897344 0.238912 2 1 0 -1.226816 2.766961 0.140614 3 6 0 -1.226610 0.632852 0.453807 4 1 0 -0.124160 0.702135 0.491323 5 6 0 -1.822646 -0.552726 0.600023 6 1 0 -1.249009 -1.474950 0.759247 7 1 0 -2.911908 -0.684534 0.569434 8 6 0 -3.223017 2.069581 0.154314 9 1 0 -3.669941 3.058471 -0.010807 10 1 0 -3.942541 1.245608 0.244616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105261 0.000000 3 C 1.449518 2.156968 0.000000 4 H 2.156968 2.366929 1.105261 0.000000 5 C 2.477806 3.403879 1.335004 2.114556 0.000000 6 H 3.474097 4.286842 2.129936 2.465110 1.097684 7 H 2.792043 3.864743 2.142220 3.114561 1.097634 8 C 1.335004 2.114556 2.477806 3.403879 3.006025 9 H 2.129936 2.465110 3.474098 4.286842 4.101994 10 H 2.142220 3.114562 2.792044 3.864746 2.802548 6 7 8 9 10 6 H 0.000000 7 H 1.850952 0.000000 8 C 4.101993 2.802545 0.000000 9 H 5.196710 3.862820 1.097684 0.000000 10 H 3.862823 2.212048 1.097634 1.850952 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724759 0.574909 -0.000325 2 1 0 1.183464 1.580489 0.001026 3 6 0 -0.724759 0.574909 -0.000441 4 1 0 -1.183465 1.580488 0.001033 5 6 0 -1.503013 -0.509783 -0.000059 6 1 0 -2.598355 -0.438138 0.000964 7 1 0 -1.106022 -1.533110 0.001228 8 6 0 1.503013 -0.509782 0.000241 9 1 0 2.598355 -0.438137 0.001003 10 1 0 1.106025 -1.533109 -0.001754 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7820925 5.8956178 4.5927218 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8698992459 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.976D+00 DiagD=T ESCF= 61.659820 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.295D+00 DiagD=T ESCF= 7.178265 Diff=-0.545D+02 RMSDP= 0.402D-01. It= 3 PL= 0.135D+00 DiagD=T ESCF= 2.183802 Diff=-0.499D+01 RMSDP= 0.278D-01. It= 4 PL= 0.125D-01 DiagD=T ESCF= 0.500861 Diff=-0.168D+01 RMSDP= 0.350D-02. It= 5 PL= 0.388D-02 DiagD=F ESCF= 1.330443 Diff= 0.830D+00 RMSDP= 0.844D-03. It= 6 PL= 0.124D-02 DiagD=F ESCF= 1.328237 Diff=-0.221D-02 RMSDP= 0.445D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= 1.327783 Diff=-0.454D-03 RMSDP= 0.292D-04. It= 8 PL= 0.703D-04 DiagD=F ESCF= 1.327942 Diff= 0.158D-03 RMSDP= 0.109D-04. It= 9 PL= 0.337D-04 DiagD=F ESCF= 1.327941 Diff=-0.386D-06 RMSDP= 0.934D-05. It= 10 PL= 0.216D-05 DiagD=F ESCF= 1.327941 Diff=-0.185D-06 RMSDP= 0.560D-06. It= 11 PL= 0.927D-06 DiagD=F ESCF= 1.327941 Diff= 0.886D-07 RMSDP= 0.173D-06. It= 12 PL= 0.424D-06 DiagD=F ESCF= 1.327941 Diff=-0.998D-10 RMSDP= 0.113D-06. It= 13 PL= 0.357D-07 DiagD=F ESCF= 1.327941 Diff=-0.339D-10 RMSDP= 0.110D-07. Energy= 0.048801893792 NIter= 14. Dipole moment= 0.000000 -0.016319 0.001025 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101595 -0.000027641 -0.000127355 2 1 0.000002970 -0.000007142 0.000032949 3 6 0.000050006 0.000072571 -0.000084779 4 1 -0.000011215 0.000023234 0.000088060 5 6 -0.000067604 -0.000068431 -0.000126512 6 1 0.000014054 -0.000004639 0.000045715 7 1 -0.000001999 0.000009620 0.000087883 8 6 -0.000089945 -0.000007711 0.000172184 9 1 0.000000983 0.000015522 -0.000028475 10 1 0.000001156 -0.000005383 -0.000059670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172184 RMS 0.000065740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153450 RMS 0.000057322 Search for a local minimum. Step number 7 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1174557E-05 0.1669451E-05 0.7035585 Update second derivatives using D2CorL and points 6 7 Trust test= 1.10D-01 RLast= 5.26D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 8.76299271D-08. Quartic linear search produced a step of -0.47093. Iteration 1 RMS(Cart)= 0.00101266 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000019 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08864 -0.00001 0.00004 -0.00006 -0.00002 2.08862 R2 2.73919 -0.00003 0.00014 -0.00027 -0.00013 2.73907 R3 2.52279 0.00008 -0.00025 0.00045 0.00020 2.52299 R4 2.08864 -0.00001 0.00004 -0.00006 -0.00002 2.08862 R5 2.52279 0.00008 -0.00025 0.00045 0.00020 2.52299 R6 2.07432 0.00002 -0.00006 0.00012 0.00005 2.07437 R7 2.07423 0.00000 0.00004 -0.00007 -0.00003 2.07420 R8 2.07432 0.00002 -0.00006 0.00012 0.00005 2.07437 R9 2.07423 0.00000 0.00004 -0.00007 -0.00003 2.07420 A1 1.99876 0.00000 0.00005 -0.00009 -0.00004 1.99873 A2 2.09126 0.00002 -0.00011 0.00020 0.00009 2.09135 A3 2.19316 -0.00001 0.00006 -0.00011 -0.00005 2.19311 A4 1.99876 0.00000 0.00005 -0.00009 -0.00004 1.99873 A5 2.19316 -0.00001 0.00006 -0.00011 -0.00005 2.19311 A6 2.09126 0.00002 -0.00011 0.00020 0.00009 2.09135 A7 2.12785 -0.00001 0.00026 -0.00047 -0.00020 2.12765 A8 2.14916 0.00001 -0.00005 0.00008 0.00003 2.14919 A9 2.00618 0.00000 -0.00022 0.00039 0.00017 2.00635 A10 2.12785 -0.00001 0.00026 -0.00047 -0.00020 2.12765 A11 2.14916 0.00001 -0.00005 0.00008 0.00003 2.14919 A12 2.00618 0.00000 -0.00022 0.00039 0.00017 2.00635 D1 -0.00020 0.00002 0.00008 0.00044 0.00051 0.00032 D2 -3.13988 -0.00012 -0.00116 -0.00072 -0.00188 3.14143 D3 3.13963 0.00011 0.00136 0.00060 0.00196 3.14159 D4 -0.00110 0.00007 0.00079 0.00011 0.00091 -0.00019 D5 -3.14080 -0.00010 -0.00057 -0.00008 -0.00066 -3.14146 D6 -3.14083 -0.00002 -0.00055 -0.00006 -0.00061 -3.14144 D7 3.14037 0.00012 0.00079 0.00075 0.00154 -3.14128 D8 0.00091 -0.00015 -0.00059 -0.00050 -0.00110 -0.00019 D9 0.00078 -0.00004 -0.00051 -0.00047 -0.00097 -0.00019 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002986 0.001800 NO RMS Displacement 0.001013 0.001200 YES Predicted change in Energy=-5.163632D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901799 1.897243 0.238303 2 1 0 -1.226767 2.767003 0.141206 3 6 0 -1.226541 0.632732 0.452655 4 1 0 -0.124165 0.702253 0.491534 5 6 0 -1.822717 -0.552817 0.599496 6 1 0 -1.248970 -1.474842 0.759670 7 1 0 -2.912056 -0.684306 0.570905 8 6 0 -3.223086 2.069528 0.154435 9 1 0 -3.669916 3.058646 -0.009757 10 1 0 -3.942506 1.245300 0.243036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.449451 2.156875 0.000000 4 H 2.156875 2.366781 1.105250 0.000000 5 C 2.477803 3.403879 1.335109 2.114695 0.000000 6 H 3.474041 4.286751 2.129936 2.465122 1.097712 7 H 2.792067 3.864761 2.142320 3.114673 1.097619 8 C 1.335109 2.114695 2.477803 3.403879 3.005962 9 H 2.129936 2.465122 3.474042 4.286751 4.101951 10 H 2.142320 3.114673 2.792068 3.864761 2.802461 6 7 8 9 10 6 H 0.000000 7 H 1.851063 0.000000 8 C 4.101951 2.802461 0.000000 9 H 5.196683 3.862798 1.097712 0.000000 10 H 3.862799 2.211945 1.097619 1.851063 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724725 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438047 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598341 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7788091 5.8959063 4.5927355 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8691414593 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess 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) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.976D+00 DiagD=T ESCF= 61.659051 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.294D+00 DiagD=T ESCF= 7.173614 Diff=-0.545D+02 RMSDP= 0.402D-01. It= 3 PL= 0.134D+00 DiagD=T ESCF= 2.182723 Diff=-0.499D+01 RMSDP= 0.278D-01. It= 4 PL= 0.125D-01 DiagD=T ESCF= 0.502023 Diff=-0.168D+01 RMSDP= 0.349D-02. It= 5 PL= 0.388D-02 DiagD=F ESCF= 1.330428 Diff= 0.828D+00 RMSDP= 0.843D-03. It= 6 PL= 0.124D-02 DiagD=F ESCF= 1.328225 Diff=-0.220D-02 RMSDP= 0.445D-03. It= 7 PL= 0.141D-03 DiagD=F ESCF= 1.327771 Diff=-0.453D-03 RMSDP= 0.292D-04. It= 8 PL= 0.703D-04 DiagD=F ESCF= 1.327930 Diff= 0.158D-03 RMSDP= 0.109D-04. It= 9 PL= 0.337D-04 DiagD=F ESCF= 1.327929 Diff=-0.385D-06 RMSDP= 0.933D-05. It= 10 PL= 0.216D-05 DiagD=F ESCF= 1.327929 Diff=-0.185D-06 RMSDP= 0.560D-06. It= 11 PL= 0.927D-06 DiagD=F ESCF= 1.327929 Diff= 0.884D-07 RMSDP= 0.173D-06. It= 12 PL= 0.423D-06 DiagD=F ESCF= 1.327929 Diff=-0.106D-09 RMSDP= 0.112D-06. It= 13 PL= 0.349D-07 DiagD=F ESCF= 1.327929 Diff=-0.278D-10 RMSDP= 0.104D-07. Energy= 0.048801451343 NIter= 14. Dipole moment= 0.000000 -0.016319 0.000260 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061736 0.000020874 -0.000048169 2 1 -0.000006717 0.000000771 0.000005072 3 6 -0.000015191 -0.000060953 0.000053797 4 1 -0.000002675 -0.000008522 -0.000021169 5 6 0.000030027 0.000062118 0.000023722 6 1 -0.000006712 -0.000002802 -0.000012330 7 1 0.000004713 -0.000007555 -0.000018969 8 6 0.000064280 -0.000002150 0.000033138 9 1 -0.000004765 -0.000005877 -0.000002662 10 1 -0.000001223 0.000004097 -0.000012431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064280 RMS 0.000029124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059329 RMS 0.000021304 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1477739E-06 0.4399887E-06 0.3358583 Update second derivatives using D2CorL and points 7 8 Trust test= 8.57D-01 RLast= 3.75D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 2.24322965D-08. Quartic linear search produced a step of -0.12523. Iteration 1 RMS(Cart)= 0.00044331 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 R2 2.73907 0.00002 0.00002 0.00001 0.00003 2.73909 R3 2.52299 -0.00006 -0.00002 -0.00001 -0.00004 2.52295 R4 2.08862 0.00000 0.00000 -0.00001 -0.00001 2.08861 R5 2.52299 -0.00006 -0.00002 -0.00001 -0.00004 2.52295 R6 2.07437 0.00000 -0.00001 0.00001 0.00000 2.07437 R7 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 R8 2.07437 0.00000 -0.00001 0.00001 0.00000 2.07437 R9 2.07420 0.00000 0.00000 0.00000 0.00000 2.07420 A1 1.99873 0.00001 0.00000 0.00001 0.00001 1.99874 A2 2.09135 0.00000 -0.00001 0.00001 0.00000 2.09135 A3 2.19311 0.00000 0.00001 -0.00002 -0.00001 2.19310 A4 1.99873 0.00001 0.00000 0.00001 0.00001 1.99874 A5 2.19311 0.00000 0.00001 -0.00002 -0.00001 2.19310 A6 2.09135 0.00000 -0.00001 0.00001 0.00000 2.09135 A7 2.12765 0.00001 0.00003 0.00001 0.00003 2.12768 A8 2.14919 0.00000 0.00000 0.00002 0.00002 2.14921 A9 2.00635 -0.00001 -0.00002 -0.00003 -0.00005 2.00630 A10 2.12765 0.00001 0.00003 0.00001 0.00003 2.12768 A11 2.14919 0.00000 0.00000 0.00002 0.00002 2.14921 A12 2.00635 -0.00001 -0.00002 -0.00003 -0.00005 2.00630 D1 0.00032 -0.00003 -0.00006 -0.00097 -0.00104 -0.00072 D2 3.14143 0.00002 0.00024 -0.00013 0.00011 3.14154 D3 3.14159 0.00001 -0.00025 0.00081 0.00056 -3.14104 D4 -0.00019 0.00002 -0.00011 0.00107 0.00095 0.00076 D5 -3.14146 -0.00002 0.00008 -0.00077 -0.00068 3.14105 D6 -3.14144 -0.00002 0.00008 -0.00080 -0.00072 3.14102 D7 -3.14128 -0.00004 -0.00019 -0.00056 -0.00075 3.14116 D8 -0.00019 0.00003 0.00014 0.00027 0.00041 0.00022 D9 -0.00019 0.00002 0.00012 0.00033 0.00045 0.00026 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001377 0.001800 YES RMS Displacement 0.000443 0.001200 YES Predicted change in Energy=-7.068883D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1053 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3351 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1053 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3351 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0977 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5185 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8256 -DE/DX = 0.0 ! ! A3 A(3,1,8) 125.6559 -DE/DX = 0.0 ! ! A4 A(1,3,4) 114.5185 -DE/DX = 0.0 ! ! A5 A(1,3,5) 125.6559 -DE/DX = 0.0 ! ! A6 A(4,3,5) 119.8256 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.9051 -DE/DX = 0.0 ! ! A8 A(3,5,7) 123.1395 -DE/DX = 0.0 ! ! A9 A(6,5,7) 114.9553 -DE/DX = 0.0 ! ! A10 A(1,8,9) 121.9051 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.1395 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9553 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0183 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 179.9907 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -180.0004 -DE/DX = 0.0 ! ! D4 D(2,1,8,9) -0.011 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) 180.0078 -DE/DX = 0.0 ! ! D6 D(3,1,8,9) 180.0086 -DE/DX = 0.0 ! ! D7 D(1,3,5,6) 180.018 -DE/DX = 0.0 ! ! D8 D(1,3,5,7) -0.0108 -DE/DX = 0.0 ! ! D9 D(4,3,5,6) -0.011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.901799 1.897243 0.238303 2 1 0 -1.226767 2.767003 0.141206 3 6 0 -1.226541 0.632732 0.452655 4 1 0 -0.124165 0.702253 0.491534 5 6 0 -1.822717 -0.552817 0.599496 6 1 0 -1.248970 -1.474842 0.759670 7 1 0 -2.912056 -0.684306 0.570905 8 6 0 -3.223086 2.069528 0.154435 9 1 0 -3.669916 3.058646 -0.009757 10 1 0 -3.942506 1.245300 0.243036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105250 0.000000 3 C 1.449451 2.156875 0.000000 4 H 2.156875 2.366781 1.105250 0.000000 5 C 2.477803 3.403879 1.335109 2.114695 0.000000 6 H 3.474041 4.286751 2.129936 2.465122 1.097712 7 H 2.792067 3.864761 2.142320 3.114673 1.097619 8 C 1.335109 2.114695 2.477803 3.403879 3.005962 9 H 2.129936 2.465122 3.474042 4.286751 4.101951 10 H 2.142320 3.114673 2.792068 3.864761 2.802461 6 7 8 9 10 6 H 0.000000 7 H 1.851063 0.000000 8 C 4.101951 2.802461 0.000000 9 H 5.196683 3.862798 1.097712 0.000000 10 H 3.862799 2.211945 1.097619 1.851063 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724725 0.574964 0.000112 2 1 0 -1.183391 1.580551 0.000148 3 6 0 0.724725 0.574964 -0.000122 4 1 0 1.183391 1.580551 0.000087 5 6 0 1.502981 -0.509855 -0.000031 6 1 0 2.598341 -0.438047 0.000070 7 1 0 1.105973 -1.533159 0.000412 8 6 0 -1.502981 -0.509855 -0.000076 9 1 0 -2.598341 -0.438047 -0.000019 10 1 0 -1.105973 -1.533159 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7788091 5.8959063 4.5927355 ********************************************************************** 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 -- -1.32738 -1.12524 -0.88836 -0.70106 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51393 -0.44832 -0.44170 -0.43755 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01706 0.08501 0.14490 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16929 0.18712 0.18933 0.20810 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.136337 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880338 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136337 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880338 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.207967 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887339 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 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 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.888019 0.000000 0.000000 0.000000 8 C 0.000000 4.207967 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.888019 Mulliken atomic charges: 1 1 C -0.136337 2 H 0.119662 3 C -0.136337 4 H 0.119662 5 C -0.207967 6 H 0.112661 7 H 0.111981 8 C -0.207967 9 H 0.112661 10 H 0.111981 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.016675 2 H 0.000000 3 C -0.016675 4 H 0.000000 5 C 0.016675 6 H 0.000000 7 H 0.000000 8 C 0.016675 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|21-Mar-2011|0||# opt am1 geom=c onnectivity||Title Card Required||0,1|C,-1.9017993012,1.8972430982,0.2 383032513|H,-1.2267671721,2.767002871,0.1412059713|C,-1.2265412261,0.6 327323097,0.4526547657|H,-0.1241649014,0.7022530113,0.4915342918|C,-1. 8227171391,-0.5528169208,0.5994956029|H,-1.2489702622,-1.4748416257,0. 7596699136|H,-2.9120563648,-0.6843062036,0.5709045014|C,-3.2230861661, 2.069528186,0.1544354561|H,-3.6699164885,3.0586461304,-0.0097571292|H, -3.9425055836,1.2452997246,0.2430355511||Version=IA32W-G03RevE.01|Stat e=1-A|HF=0.0488015|RMSD=0.000e+000|RMSF=2.912e-005|Thermal=0.|Dipole=- 0.0144339,-0.0075839,0.000731|PG=C01 [X(C4H6)]||@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 10:09:40 2011.