Entering Link 1 = C:\G03W\l1.exe PID= 2932. 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 17-Dec-2010 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\dm108\mod3\cisbutadiene-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 -4.50405 1.07287 0. H -4.14738 1.57727 0.87365 H -5.57405 1.07289 0. C -3.99073 -0.37906 0. H -4.3474 -0.88346 0.87365 C -2.45073 -0.37908 0. H -2.09408 -1.38789 0. C -1.93739 0.34688 1.2574 H -0.95396 -0.00199 1.49416 H -1.90742 1.40056 1.07365 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(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,8,9) 109.4712 estimate D2E/DX2 ! ! A11 A(6,8,10) 109.4712 estimate D2E/DX2 ! ! A12 A(9,8,10) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D4 D(1,4,6,7) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,8) 59.9999 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 59.9999 estimate D2E/DX2 ! ! D7 D(4,6,8,9) 155.3651 estimate D2E/DX2 ! ! D8 D(4,6,8,10) -84.6349 estimate D2E/DX2 ! ! D9 D(7,6,8,9) 35.3651 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 -4.504048 1.072874 0.000000 2 1 0 -4.147376 1.577273 0.873652 3 1 0 -5.574048 1.072888 0.000000 4 6 0 -3.990733 -0.379058 0.000000 5 1 0 -4.347405 -0.883456 0.873652 6 6 0 -2.450733 -0.379077 -0.000001 7 1 0 -2.094079 -1.387887 0.000002 8 6 0 -1.937389 0.346883 1.257401 9 1 0 -0.953962 -0.001994 1.494160 10 1 0 -1.907418 1.400561 1.073651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468845 2.468846 1.070000 0.000000 6 C 2.514810 2.732978 3.444314 1.540000 2.148263 7 H 3.444314 3.710992 4.262112 2.148263 2.468845 8 C 2.948874 2.558351 3.915792 2.514810 2.732979 9 H 3.998871 3.616214 4.973237 3.405388 3.560542 10 H 2.828886 2.255801 3.834616 2.942783 3.348174 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.148263 2.335182 1.070000 0.000000 10 H 2.148263 2.993829 1.070000 1.747303 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 -1.514130 0.515780 -0.216888 2 1 0 -1.042440 1.377067 0.208075 3 1 0 -2.511113 0.431564 0.162364 4 6 0 -0.713921 -0.745346 0.158377 5 1 0 -0.683223 -0.844512 1.223330 6 6 0 0.720989 -0.624138 -0.387464 7 1 0 1.276979 -1.500374 -0.126725 8 6 0 1.399870 0.615473 0.224161 9 1 0 2.461612 0.483415 0.211360 10 1 0 1.141341 1.482220 -0.347516 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0280457 5.9218653 4.7233280 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 55.4658509345 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= 0.746D+00 DiagD=T ESCF= 13.637361 Diff= 0.930D+01 RMSDP= 0.302D+00. It= 2 PL= 0.722D-01 DiagD=T ESCF= 8.957898 Diff=-0.468D+01 RMSDP= 0.111D-01. It= 3 PL= 0.337D-01 DiagD=F ESCF= 8.550575 Diff=-0.407D+00 RMSDP= 0.773D-02. It= 4 PL= 0.118D-01 DiagD=F ESCF= 8.433110 Diff=-0.117D+00 RMSDP= 0.178D-02. It= 5 PL= 0.884D-02 DiagD=F ESCF= 8.464635 Diff= 0.315D-01 RMSDP= 0.116D-02. It= 6 PL= 0.575D-02 DiagD=F ESCF= 8.461771 Diff=-0.286D-02 RMSDP= 0.214D-02. It= 7 PL= 0.621D-03 DiagD=F ESCF= 8.455786 Diff=-0.599D-02 RMSDP= 0.126D-03. It= 8 PL= 0.243D-03 DiagD=F ESCF= 8.459540 Diff= 0.375D-02 RMSDP= 0.642D-04. It= 9 PL= 0.190D-03 DiagD=F ESCF= 8.459531 Diff=-0.879D-05 RMSDP= 0.110D-03. It= 10 PL= 0.733D-04 DiagD=F ESCF= 8.459516 Diff=-0.154D-04 RMSDP= 0.126D-04. It= 11 PL= 0.432D-04 DiagD=F ESCF= 8.459524 Diff= 0.828D-05 RMSDP= 0.723D-05. It= 12 PL= 0.302D-04 DiagD=F ESCF= 8.459524 Diff=-0.977D-07 RMSDP= 0.156D-04. It= 13 PL= 0.316D-05 DiagD=F ESCF= 8.459524 Diff=-0.275D-06 RMSDP= 0.673D-06. It= 14 PL= 0.890D-06 DiagD=F ESCF= 8.459524 Diff= 0.183D-06 RMSDP= 0.231D-06. It= 15 PL= 0.600D-06 DiagD=F ESCF= 8.459524 Diff=-0.135D-09 RMSDP= 0.276D-06. It= 16 PL= 0.364D-06 DiagD=F ESCF= 8.459524 Diff=-0.116D-09 RMSDP= 0.585D-07. Energy= 0.310887878298 NIter= 17. Dipole moment= 0.234280 0.220556 0.519987 ********************************************************************** 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 -- -1.26637 -1.06036 -0.88497 -0.71053 -0.57761 Alpha occ. eigenvalues -- -0.51820 -0.49440 -0.48751 -0.44313 -0.35538 Alpha occ. eigenvalues -- -0.31106 Alpha virt. eigenvalues -- -0.04022 -0.01470 0.14620 0.15263 0.15882 Alpha virt. eigenvalues -- 0.16603 0.16704 0.17449 0.17691 0.18721 Alpha virt. eigenvalues -- 0.18913 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212806 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845661 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.921552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.181329 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.814749 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.097748 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 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.907026 0.000000 0.000000 0.000000 8 C 0.000000 4.210504 0.000000 0.000000 9 H 0.000000 0.000000 0.922283 0.000000 10 H 0.000000 0.000000 0.000000 0.886343 Mulliken atomic charges: 1 1 C -0.212806 2 H 0.154339 3 H 0.078448 4 C -0.181329 5 H 0.185251 6 C -0.097748 7 H 0.092974 8 C -0.210504 9 H 0.077717 10 H 0.113657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019980 2 H 0.000000 3 H 0.000000 4 C 0.003922 5 H 0.000000 6 C -0.004774 7 H 0.000000 8 C -0.019129 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 0.009324618 -0.172015384 0.028615437 2 1 0.034424145 0.039005056 -0.013882700 3 1 -0.023760617 0.008995472 -0.015626060 4 6 0.060314342 0.188858766 -0.002649406 5 1 -0.029994403 -0.039407596 -0.013059443 6 6 -0.049327646 0.036277127 0.170624074 7 1 0.017093180 -0.019704763 -0.021490535 8 6 -0.013022790 -0.055704451 -0.176275864 9 1 0.016670956 -0.012796450 0.022044334 10 1 -0.021721783 0.026492221 0.021700163 ------------------------------------------------------------------- Cartesian Forces: Max 0.188858766 RMS 0.070033707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.134038866 RMS 0.044619874 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= 5.83261902D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.324 Iteration 1 RMS(Cart)= 0.06040494 RMS(Int)= 0.01629933 Iteration 2 RMS(Cart)= 0.01447631 RMS(Int)= 0.00449196 Iteration 3 RMS(Cart)= 0.00038005 RMS(Int)= 0.00447922 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00447922 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00447922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01853 0.00000 0.01263 0.01263 2.03464 R2 2.02201 0.02376 0.00000 0.01358 0.01358 2.03558 R3 2.91018 -0.12359 0.00000 -0.14579 -0.14579 2.76439 R4 2.02201 0.01791 0.00000 0.01452 0.01452 2.03653 R5 2.91018 -0.05031 0.00000 -0.06769 -0.06769 2.84249 R6 2.02201 0.02428 0.00000 0.01684 0.01684 2.03884 R7 2.91018 -0.13404 0.00000 -0.15112 -0.15112 2.75906 R8 2.02201 0.02437 0.00000 0.01277 0.01277 2.03478 R9 2.02201 0.02175 0.00000 0.01367 0.01367 2.03568 A1 1.91063 0.02215 0.00000 0.07707 0.06985 1.98048 A2 1.91063 0.05209 0.00000 0.05933 0.05457 1.96521 A3 1.91063 0.02926 0.00000 0.08190 0.07720 1.98783 A4 1.91063 0.02775 0.00000 0.05306 0.04796 1.95860 A5 1.91063 0.03823 0.00000 0.08537 0.08178 1.99241 A6 1.91063 0.01623 0.00000 0.03894 0.03454 1.94517 A7 1.91063 0.00026 0.00000 0.06253 0.05512 1.96576 A8 1.91063 0.04219 0.00000 0.05261 0.04778 1.95842 A9 1.91063 0.01785 0.00000 0.07272 0.06773 1.97837 A10 1.91063 0.02343 0.00000 0.07123 0.06467 1.97530 A11 1.91063 0.03698 0.00000 0.08760 0.08110 1.99173 A12 1.91063 0.00655 0.00000 0.07002 0.06014 1.97077 D1 1.04720 0.06524 0.00000 0.30000 0.30640 1.35360 D2 -1.04720 0.00496 0.00000 0.16754 0.16615 -0.88104 D3 -1.04720 -0.01171 0.00000 0.11913 0.11412 -0.93308 D4 3.14159 0.03925 0.00000 0.08255 0.08574 -3.05585 D5 1.04720 -0.00860 0.00000 -0.07702 -0.07744 0.96976 D6 1.04720 -0.02808 0.00000 -0.05855 -0.06133 0.98586 D7 2.71163 0.00663 0.00000 -0.00249 -0.00425 2.70738 D8 -1.47716 0.05164 0.00000 0.18053 0.18733 -1.28983 D9 0.61724 -0.03045 0.00000 -0.15582 -0.16086 0.45637 Item Value Threshold Converged? Maximum Force 0.134039 0.000450 NO RMS Force 0.044620 0.000300 NO Maximum Displacement 0.132661 0.001800 NO RMS Displacement 0.069723 0.001200 NO Predicted change in Energy=-9.142242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.514573 1.028253 0.043749 2 1 0 -4.097004 1.641792 0.823785 3 1 0 -5.590151 1.065352 -0.001888 4 6 0 -3.967900 -0.328610 0.042451 5 1 0 -4.400424 -0.942974 0.815033 6 6 0 -2.465102 -0.386816 0.070200 7 1 0 -2.086976 -1.393562 -0.016579 8 6 0 -1.905235 0.346112 1.202036 9 1 0 -0.931910 -0.007924 1.496491 10 1 0 -1.947913 1.417387 1.097239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076685 0.000000 3 H 1.077185 1.800975 0.000000 4 C 1.462850 2.123591 2.139345 0.000000 5 H 2.119822 2.602530 2.473092 1.077684 0.000000 6 C 2.490673 2.710396 3.446726 1.504181 2.146988 7 H 3.429585 3.736281 4.280036 2.162286 2.499330 8 C 2.935233 2.574046 3.942759 2.460585 2.835046 9 H 4.002449 3.632068 5.009618 3.381466 3.656405 10 H 2.801609 2.178010 3.820721 2.870790 3.415517 6 7 8 9 10 6 C 0.000000 7 H 1.078910 0.000000 8 C 1.460030 2.131788 0.000000 9 H 2.128038 2.354475 1.076757 0.000000 10 H 2.139496 3.026774 1.077234 1.795320 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 -1.510238 0.486645 -0.178876 2 1 0 -1.041348 1.401374 0.141535 3 1 0 -2.538499 0.400414 0.130268 4 6 0 -0.700665 -0.694598 0.119767 5 1 0 -0.760794 -0.978065 1.157763 6 6 0 0.727617 -0.594595 -0.341284 7 1 0 1.279183 -1.508636 -0.185233 8 6 0 1.399379 0.585479 0.195230 9 1 0 2.469112 0.475771 0.250371 10 1 0 1.095788 1.511557 -0.263730 --------------------------------------------------------------------- Rotational constants (GHZ): 17.5521207 6.0020089 4.8029735 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 56.2357603693 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= 0.721D+00 DiagD=T ESCF= 9.492608 Diff= 0.516D+01 RMSDP= 0.302D+00. It= 2 PL= 0.498D-01 DiagD=T ESCF= 6.166856 Diff=-0.333D+01 RMSDP= 0.766D-02. It= 3 PL= 0.136D-01 DiagD=F ESCF= 5.924733 Diff=-0.242D+00 RMSDP= 0.362D-02. It= 4 PL= 0.177D-02 DiagD=F ESCF= 5.887758 Diff=-0.370D-01 RMSDP= 0.584D-03. It= 5 PL= 0.880D-03 DiagD=F ESCF= 5.896778 Diff= 0.902D-02 RMSDP= 0.324D-03. It= 6 PL= 0.550D-03 DiagD=F ESCF= 5.896510 Diff=-0.268D-03 RMSDP= 0.394D-03. It= 7 PL= 0.203D-03 DiagD=F ESCF= 5.896255 Diff=-0.255D-03 RMSDP= 0.347D-04. It= 8 PL= 0.128D-03 DiagD=F ESCF= 5.896381 Diff= 0.125D-03 RMSDP= 0.222D-04. 3-point extrapolation. It= 9 PL= 0.839D-04 DiagD=F ESCF= 5.896380 Diff=-0.103D-05 RMSDP= 0.388D-04. It= 10 PL= 0.340D-03 DiagD=F ESCF= 5.896379 Diff=-0.123D-05 RMSDP= 0.324D-04. It= 11 PL= 0.123D-03 DiagD=F ESCF= 5.896381 Diff= 0.207D-05 RMSDP= 0.211D-04. It= 12 PL= 0.803D-04 DiagD=F ESCF= 5.896380 Diff=-0.914D-06 RMSDP= 0.382D-04. It= 13 PL= 0.339D-05 DiagD=F ESCF= 5.896378 Diff=-0.182D-05 RMSDP= 0.978D-06. It= 14 PL= 0.179D-05 DiagD=F ESCF= 5.896379 Diff= 0.115D-05 RMSDP= 0.534D-06. It= 15 PL= 0.132D-05 DiagD=F ESCF= 5.896379 Diff=-0.619D-09 RMSDP= 0.733D-06. It= 16 PL= 0.329D-06 DiagD=F ESCF= 5.896379 Diff=-0.735D-09 RMSDP= 0.671D-07. Energy= 0.216692182817 NIter= 17. Dipole moment= 0.193511 0.184530 0.472558 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009941794 -0.131894562 0.028806743 2 1 0.024404565 0.034279987 -0.021195335 3 1 -0.015704865 0.006969981 -0.009535479 4 6 0.035337475 0.145177812 0.004743173 5 1 -0.023802099 -0.035669588 -0.021402392 6 6 -0.029355025 0.027074688 0.136718990 7 1 0.010766158 -0.012856292 -0.017963892 8 6 -0.005667509 -0.042489392 -0.138619116 9 1 0.012365747 -0.006792500 0.016666756 10 1 -0.018286241 0.016199865 0.021780552 ------------------------------------------------------------------- Cartesian Forces: Max 0.145177812 RMS 0.054487673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098705188 RMS 0.034916956 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 -0.3670169E-02 0.1261810E-01 0.2908655 Update second derivatives using D2CorL and points 1 2 Trust test= 1.03D+00 RLast= 5.57D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.381 Quartic linear search produced a step of 0.76107. Iteration 1 RMS(Cart)= 0.04924287 RMS(Int)= 0.00893928 Iteration 2 RMS(Cart)= 0.00594784 RMS(Int)= 0.00614639 Iteration 3 RMS(Cart)= 0.00014630 RMS(Int)= 0.00614578 Iteration 4 RMS(Cart)= 0.00000260 RMS(Int)= 0.00614578 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00614578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03464 0.01364 0.00962 0.00000 0.00962 2.04426 R2 2.03558 0.01633 0.01033 0.00000 0.01033 2.04592 R3 2.76439 -0.09105 -0.11096 0.00000 -0.11096 2.65343 R4 2.03653 0.01454 0.01105 0.00000 0.01105 2.04758 R5 2.84249 -0.02908 -0.05152 0.00000 -0.05152 2.79097 R6 2.03884 0.01721 0.01281 0.00000 0.01281 2.05166 R7 2.75906 -0.09871 -0.11501 0.00000 -0.11501 2.64404 R8 2.03478 0.01797 0.00972 0.00000 0.00972 2.04450 R9 2.03568 0.01472 0.01040 0.00000 0.01040 2.04608 A1 1.98048 0.00955 0.05316 0.00000 0.04251 2.02299 A2 1.96521 0.04467 0.04154 0.00000 0.03331 1.99852 A3 1.98783 0.01893 0.05876 0.00000 0.05064 2.03848 A4 1.95860 0.02296 0.03650 0.00000 0.02933 1.98793 A5 1.99241 0.02960 0.06224 0.00000 0.05672 2.04914 A6 1.94517 0.00800 0.02629 0.00000 0.01993 1.96510 A7 1.96576 -0.00703 0.04195 0.00000 0.03267 1.99843 A8 1.95842 0.04099 0.03637 0.00000 0.02958 1.98800 A9 1.97837 0.00956 0.05155 0.00000 0.04482 2.02319 A10 1.97530 0.01575 0.04922 0.00000 0.03912 2.01442 A11 1.99173 0.02661 0.06172 0.00000 0.05172 2.04344 A12 1.97077 -0.00021 0.04577 0.00000 0.03273 2.00350 D1 1.35360 0.06382 0.23319 0.00000 0.24085 1.59444 D2 -0.88104 0.00649 0.12646 0.00000 0.12496 -0.75609 D3 -0.93308 -0.01008 0.08685 0.00000 0.08070 -0.85239 D4 -3.05585 0.03632 0.06526 0.00000 0.06878 -2.98707 D5 0.96976 -0.00666 -0.05893 0.00000 -0.05903 0.91073 D6 0.98586 -0.02807 -0.04668 0.00000 -0.05010 0.93576 D7 2.70738 0.00833 -0.00323 0.00000 -0.00493 2.70246 D8 -1.28983 0.04867 0.14257 0.00000 0.15002 -1.13980 D9 0.45637 -0.02651 -0.12243 0.00000 -0.12818 0.32819 Item Value Threshold Converged? Maximum Force 0.098705 0.000450 NO RMS Force 0.034917 0.000300 NO Maximum Displacement 0.102051 0.001800 NO RMS Displacement 0.053002 0.001200 NO Predicted change in Energy=-5.783887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.514020 0.994397 0.083361 2 1 0 -4.057054 1.684935 0.779475 3 1 0 -5.591328 1.055403 -0.005087 4 6 0 -3.950795 -0.291824 0.084433 5 1 0 -4.431963 -0.981178 0.768035 6 6 0 -2.477602 -0.388853 0.124204 7 1 0 -2.088074 -1.390697 -0.028442 8 6 0 -1.888837 0.345069 1.159762 9 1 0 -0.921905 -0.010872 1.489697 10 1 0 -1.985612 1.422630 1.117078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081774 0.000000 3 H 1.082653 1.834624 0.000000 4 C 1.404133 2.098083 2.124708 0.000000 5 H 2.092465 2.692368 2.467693 1.083533 0.000000 6 C 2.462122 2.687869 3.434804 1.476920 2.141237 7 H 3.403879 3.740204 4.272791 2.165639 2.509163 8 C 2.910645 2.577019 3.945870 2.411149 2.894801 9 H 3.986432 3.634465 5.017453 3.350802 3.712519 10 H 2.764924 2.115101 3.794114 2.804934 3.447428 6 7 8 9 10 6 C 0.000000 7 H 1.085691 0.000000 8 C 1.399167 2.112915 0.000000 9 H 2.104195 2.359791 1.081900 0.000000 10 H 2.123517 3.039330 1.082739 1.823525 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 -1.498601 0.465045 -0.151290 2 1 0 -1.038086 1.414609 0.086380 3 1 0 -2.548347 0.373052 0.097118 4 6 0 -0.688412 -0.654089 0.099154 5 1 0 -0.813234 -1.073392 1.090440 6 6 0 0.728947 -0.572050 -0.307855 7 1 0 1.273846 -1.508095 -0.232824 8 6 0 1.392258 0.562031 0.173340 9 1 0 2.465173 0.465066 0.273132 10 1 0 1.055492 1.523137 -0.194340 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8469342 6.1124476 4.9026550 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 56.9854255432 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= 0.708D+00 DiagD=T ESCF= 8.052092 Diff= 0.372D+01 RMSDP= 0.302D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 4.660371 Diff=-0.339D+01 RMSDP= 0.750D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.420444 Diff=-0.240D+00 RMSDP= 0.337D-02. It= 4 PL= 0.158D-02 DiagD=F ESCF= 4.386508 Diff=-0.339D-01 RMSDP= 0.467D-03. It= 5 PL= 0.762D-03 DiagD=F ESCF= 4.395109 Diff= 0.860D-02 RMSDP= 0.251D-03. It= 6 PL= 0.417D-03 DiagD=F ESCF= 4.394940 Diff=-0.169D-03 RMSDP= 0.288D-03. It= 7 PL= 0.135D-03 DiagD=F ESCF= 4.394794 Diff=-0.146D-03 RMSDP= 0.244D-04. It= 8 PL= 0.823D-04 DiagD=F ESCF= 4.394864 Diff= 0.696D-04 RMSDP= 0.149D-04. 3-point extrapolation. It= 9 PL= 0.515D-04 DiagD=F ESCF= 4.394863 Diff=-0.511D-06 RMSDP= 0.230D-04. It= 10 PL= 0.226D-03 DiagD=F ESCF= 4.394862 Diff=-0.994D-06 RMSDP= 0.252D-04. It= 11 PL= 0.875D-04 DiagD=F ESCF= 4.394864 Diff= 0.158D-05 RMSDP= 0.156D-04. It= 12 PL= 0.549D-04 DiagD=F ESCF= 4.394863 Diff=-0.552D-06 RMSDP= 0.251D-04. It= 13 PL= 0.224D-05 DiagD=F ESCF= 4.394862 Diff=-0.881D-06 RMSDP= 0.566D-06. It= 14 PL= 0.132D-05 DiagD=F ESCF= 4.394863 Diff= 0.538D-06 RMSDP= 0.296D-06. It= 15 PL= 0.865D-06 DiagD=F ESCF= 4.394863 Diff=-0.202D-09 RMSDP= 0.367D-06. It= 16 PL= 0.178D-06 DiagD=F ESCF= 4.394863 Diff=-0.193D-09 RMSDP= 0.312D-07. Energy= 0.161511400916 NIter= 17. Dipole moment= 0.162419 0.148573 0.415421 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001006138 -0.083726110 0.026309867 2 1 0.016861691 0.030327395 -0.024083943 3 1 -0.010881011 0.005971881 -0.004950373 4 6 0.018729335 0.095016650 0.005867717 5 1 -0.018864402 -0.032137311 -0.024980759 6 6 -0.020000671 0.006936408 0.096925646 7 1 0.006677627 -0.009057114 -0.015209169 8 6 0.010682277 -0.020944325 -0.094170972 9 1 0.010570874 -0.002555165 0.012945317 10 1 -0.014781858 0.010167692 0.021346670 ------------------------------------------------------------------- Cartesian Forces: Max 0.096925646 RMS 0.037317143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060142786 RMS 0.024938208 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 0.6320228E-02 0.1321737E-01 0.4781760 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.569 Quartic linear search produced a step of 1.00592. Iteration 1 RMS(Cart)= 0.04945561 RMS(Int)= 0.00939417 Iteration 2 RMS(Cart)= 0.00708610 RMS(Int)= 0.00534895 Iteration 3 RMS(Cart)= 0.00018395 RMS(Int)= 0.00534765 Iteration 4 RMS(Cart)= 0.00000280 RMS(Int)= 0.00534765 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00534765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04426 0.01098 0.00967 0.00000 0.00967 2.05393 R2 2.04592 0.01157 0.01039 0.00000 0.01039 2.05631 R3 2.65343 -0.04624 -0.11162 0.00000 -0.11162 2.54181 R4 2.04758 0.01306 0.01112 0.00000 0.01112 2.05870 R5 2.79097 -0.00523 -0.05182 0.00000 -0.05182 2.73915 R6 2.05166 0.01289 0.01289 0.00000 0.01289 2.06455 R7 2.64404 -0.04859 -0.11570 0.00000 -0.11570 2.52835 R8 2.04450 0.01424 0.00978 0.00000 0.00978 2.05427 R9 2.04608 0.01060 0.01047 0.00000 0.01047 2.05655 A1 2.02299 0.00102 0.04276 0.00000 0.03278 2.05577 A2 1.99852 0.03781 0.03351 0.00000 0.02483 2.02335 A3 2.03848 0.01138 0.05094 0.00000 0.04235 2.08083 A4 1.98793 0.01883 0.02950 0.00000 0.02314 2.01107 A5 2.04914 0.02510 0.05706 0.00000 0.05176 2.10090 A6 1.96510 0.00151 0.02005 0.00000 0.01421 1.97931 A7 1.99843 -0.01223 0.03286 0.00000 0.02553 2.02396 A8 1.98800 0.04243 0.02976 0.00000 0.02388 2.01188 A9 2.02319 0.00293 0.04509 0.00000 0.03937 2.06255 A10 2.01442 0.01149 0.03935 0.00000 0.03010 2.04452 A11 2.04344 0.01981 0.05202 0.00000 0.04284 2.08628 A12 2.00350 -0.00439 0.03292 0.00000 0.02226 2.02575 D1 1.59444 0.06014 0.24227 0.00000 0.24774 1.84219 D2 -0.75609 0.00724 0.12570 0.00000 0.12466 -0.63143 D3 -0.85239 -0.00714 0.08117 0.00000 0.07674 -0.77564 D4 -2.98707 0.03338 0.06919 0.00000 0.07152 -2.91555 D5 0.91073 -0.00554 -0.05938 0.00000 -0.05917 0.85155 D6 0.93576 -0.02614 -0.05040 0.00000 -0.05294 0.88282 D7 2.70246 0.01020 -0.00495 0.00000 -0.00564 2.69682 D8 -1.13980 0.04472 0.15091 0.00000 0.15563 -0.98417 D9 0.32819 -0.02285 -0.12894 0.00000 -0.13299 0.19520 Item Value Threshold Converged? Maximum Force 0.060143 0.000450 NO RMS Force 0.024938 0.000300 NO Maximum Displacement 0.103205 0.001800 NO RMS Displacement 0.054286 0.001200 NO Predicted change in Energy=-3.817326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.506355 0.961048 0.127934 2 1 0 -4.013690 1.720394 0.729606 3 1 0 -5.582944 1.041427 -0.008350 4 6 0 -3.934195 -0.256250 0.133277 5 1 0 -4.456327 -1.012123 0.718819 6 6 0 -2.491391 -0.387723 0.178817 7 1 0 -2.094567 -1.381957 -0.039385 8 6 0 -1.880474 0.344303 1.117440 9 1 0 -0.918261 -0.012309 1.476193 10 1 0 -2.028986 1.422200 1.138165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086892 0.000000 3 H 1.088153 1.862292 0.000000 4 C 1.345069 2.066168 2.102949 0.000000 5 H 2.060353 2.768157 2.452571 1.089415 0.000000 6 C 2.425253 2.657992 3.411041 1.449497 2.131303 7 H 3.366659 3.728132 4.247650 2.163622 2.507900 8 C 2.873108 2.568006 3.932133 2.355209 2.938335 9 H 3.954699 3.625098 5.007343 3.310405 3.753818 10 H 2.714881 2.048143 3.753678 2.730716 3.463201 6 7 8 9 10 6 C 0.000000 7 H 1.092512 0.000000 8 C 1.337944 2.089032 0.000000 9 H 2.073368 2.357246 1.087074 0.000000 10 H 2.099996 3.042075 1.088277 1.845478 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 -1.479567 0.444300 -0.124967 2 1 0 -1.029311 1.421910 0.026298 3 1 0 -2.547517 0.343868 0.057991 4 6 0 -0.674965 -0.612777 0.085778 5 1 0 -0.860012 -1.160307 1.009247 6 6 0 0.727463 -0.549838 -0.275161 7 1 0 1.262969 -1.502087 -0.281373 8 6 0 1.378696 0.538405 0.151122 9 1 0 2.453316 0.450718 0.289795 10 1 0 1.010793 1.525357 -0.122594 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2690304 6.2715314 5.0394990 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 57.8910541883 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= 0.696D+00 DiagD=T ESCF= 7.147499 Diff= 0.281D+01 RMSDP= 0.302D+00. It= 2 PL= 0.500D-01 DiagD=T ESCF= 3.694565 Diff=-0.345D+01 RMSDP= 0.744D-02. It= 3 PL= 0.137D-01 DiagD=F ESCF= 3.454138 Diff=-0.240D+00 RMSDP= 0.328D-02. It= 4 PL= 0.154D-02 DiagD=F ESCF= 3.421248 Diff=-0.329D-01 RMSDP= 0.425D-03. It= 5 PL= 0.743D-03 DiagD=F ESCF= 3.429613 Diff= 0.837D-02 RMSDP= 0.224D-03. It= 6 PL= 0.370D-03 DiagD=F ESCF= 3.429477 Diff=-0.136D-03 RMSDP= 0.245D-03. It= 7 PL= 0.115D-03 DiagD=F ESCF= 3.429369 Diff=-0.108D-03 RMSDP= 0.216D-04. It= 8 PL= 0.676D-04 DiagD=F ESCF= 3.429418 Diff= 0.496D-04 RMSDP= 0.129D-04. 3-point extrapolation. It= 9 PL= 0.410D-04 DiagD=F ESCF= 3.429418 Diff=-0.401D-06 RMSDP= 0.187D-04. It= 10 PL= 0.191D-03 DiagD=F ESCF= 3.429417 Diff=-0.105D-05 RMSDP= 0.241D-04. It= 11 PL= 0.767D-04 DiagD=F ESCF= 3.429418 Diff= 0.161D-05 RMSDP= 0.145D-04. It= 12 PL= 0.469D-04 DiagD=F ESCF= 3.429418 Diff=-0.503D-06 RMSDP= 0.220D-04. It= 13 PL= 0.156D-05 DiagD=F ESCF= 3.429417 Diff=-0.719D-06 RMSDP= 0.380D-06. It= 14 PL= 0.814D-06 DiagD=F ESCF= 3.429418 Diff= 0.431D-06 RMSDP= 0.184D-06. It= 15 PL= 0.524D-06 DiagD=F ESCF= 3.429418 Diff=-0.907D-10 RMSDP= 0.201D-06. It= 16 PL= 0.118D-06 DiagD=F ESCF= 3.429418 Diff=-0.657D-10 RMSDP= 0.180D-07. Energy= 0.126031242385 NIter= 17. Dipole moment= 0.130331 0.109747 0.344628 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019119574 -0.018139962 0.021071916 2 1 0.009411109 0.026617392 -0.024684592 3 1 -0.007261744 0.005630064 -0.000378117 4 6 0.006354238 0.027994874 0.003665285 5 1 -0.014106952 -0.028416119 -0.026104875 6 6 -0.018774062 -0.028086448 0.044279125 7 1 0.003128353 -0.006473564 -0.012351454 8 6 0.040866036 0.013574960 -0.035575510 9 1 0.009982426 0.001559209 0.009556068 10 1 -0.010479831 0.005739595 0.020522154 ------------------------------------------------------------------- Cartesian Forces: Max 0.044279125 RMS 0.020280148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053810681 RMS 0.021121734 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 0.6554371E-02 0.1393728E-01 0.4702761 Update second derivatives using D2CorL and points 3 4 RFO step: Lambda= 2.50064137D-02. Quartic linear search produced a step of 0.79891. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.08663987 RMS(Int)= 0.09157657 Iteration 2 RMS(Cart)= 0.07513282 RMS(Int)= 0.02843698 Iteration 3 RMS(Cart)= 0.02519517 RMS(Int)= 0.01682539 Iteration 4 RMS(Cart)= 0.00149675 RMS(Int)= 0.01679056 Iteration 5 RMS(Cart)= 0.00005173 RMS(Int)= 0.01679053 Iteration 6 RMS(Cart)= 0.00000234 RMS(Int)= 0.01679053 Iteration 7 RMS(Cart)= 0.00000011 RMS(Int)= 0.01679053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05393 0.00920 0.00773 0.00501 0.01274 2.06667 R2 2.05631 0.00765 0.00830 -0.00139 0.00691 2.06322 R3 2.54181 0.02000 -0.08917 0.05588 -0.03329 2.50852 R4 2.05870 0.01245 0.00888 0.00547 0.01436 2.07305 R5 2.73915 0.02668 -0.04140 0.03332 -0.00808 2.73107 R6 2.06455 0.00949 0.01030 0.00091 0.01121 2.07576 R7 2.52835 0.02600 -0.09243 0.06901 -0.02342 2.50492 R8 2.05427 0.01148 0.00781 -0.00124 0.00657 2.06084 R9 2.05655 0.00751 0.00836 0.00288 0.01125 2.06779 A1 2.05577 -0.00648 0.02619 0.03089 0.02882 2.08459 A2 2.02335 0.03128 0.01984 0.05735 0.04917 2.07252 A3 2.08083 0.00491 0.03383 0.03180 0.03762 2.11845 A4 2.01107 0.01411 0.01849 0.05245 0.05334 2.06441 A5 2.10090 0.02283 0.04135 0.04852 0.07273 2.17363 A6 1.97931 -0.00513 0.01135 0.01764 0.01096 1.99027 A7 2.02396 -0.01789 0.02040 0.03091 0.02936 2.05333 A8 2.01188 0.04628 0.01907 0.06173 0.05978 2.07166 A9 2.06255 -0.00434 0.03145 0.04429 0.05469 2.11725 A10 2.04452 0.00886 0.02404 0.05156 0.04067 2.08518 A11 2.08628 0.01443 0.03422 0.05144 0.05074 2.13702 A12 2.02575 -0.00810 0.01778 0.04841 0.03110 2.05686 D1 1.84219 0.05381 0.19792 0.42426 0.62919 2.47138 D2 -0.63143 0.00744 0.09959 0.23689 0.33270 -0.29873 D3 -0.77564 -0.00243 0.06131 0.18051 0.23859 -0.53705 D4 -2.91555 0.02965 0.05714 0.07266 0.13173 -2.78382 D5 0.85155 -0.00458 -0.04727 -0.14681 -0.19446 0.65710 D6 0.88282 -0.02250 -0.04229 -0.12361 -0.16746 0.71536 D7 2.69682 0.01221 -0.00450 0.02274 0.02067 2.71749 D8 -0.98417 0.03934 0.12434 0.33315 0.46039 -0.52378 D9 0.19520 -0.01832 -0.10624 -0.19703 -0.30861 -0.11340 Item Value Threshold Converged? Maximum Force 0.053811 0.000450 NO RMS Force 0.021122 0.000300 NO Maximum Displacement 0.344442 0.001800 NO RMS Displacement 0.142559 0.001200 NO Predicted change in Energy=-6.748168D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.537015 0.947893 0.225780 2 1 0 -3.968634 1.822937 0.553308 3 1 0 -5.605026 1.047239 0.021984 4 6 0 -3.941841 -0.238644 0.231248 5 1 0 -4.529250 -1.113390 0.536549 6 6 0 -2.511914 -0.437811 0.296833 7 1 0 -2.115675 -1.403863 -0.044227 8 6 0 -1.790761 0.372092 1.059114 9 1 0 -0.828164 0.032122 1.442682 10 1 0 -2.078910 1.410434 1.249245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093633 0.000000 3 H 1.091810 1.887271 0.000000 4 C 1.327454 2.086758 2.112693 0.000000 5 H 2.084592 2.989412 2.467871 1.097012 0.000000 6 C 2.454844 2.701628 3.442130 1.445220 2.140914 7 H 3.386230 3.768653 4.264723 2.183691 2.499404 8 C 2.927099 2.665319 4.009998 2.384430 3.158964 9 H 4.009372 3.722976 5.085986 3.351995 3.978858 10 H 2.702537 2.055613 3.751210 2.688176 3.589121 6 7 8 9 10 6 C 0.000000 7 H 1.098446 0.000000 8 C 1.325548 2.115880 0.000000 9 H 2.090173 2.435290 1.090548 0.000000 10 H 2.123816 3.097530 1.094228 1.871237 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 1.493863 -0.460662 -0.074996 2 1 0 1.057719 -1.459995 -0.159529 3 1 0 2.577538 -0.352978 0.003119 4 6 0 0.682973 0.578720 0.080812 5 1 0 0.995502 1.385229 0.755575 6 6 0 -0.735002 0.560766 -0.197907 7 1 0 -1.233610 1.524936 -0.366282 8 6 0 -1.427458 -0.530961 0.094867 9 1 0 -2.500151 -0.453596 0.275529 10 1 0 -0.983252 -1.530770 0.074935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7450805 6.1281498 4.8697132 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 57.6119874385 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= 0.758D+00 DiagD=T ESCF= 93.180722 Diff= 0.888D+02 RMSDP= 0.302D+00. It= 2 PL= 0.809D-01 DiagD=T ESCF= 26.302748 Diff=-0.669D+02 RMSDP= 0.893D-01. It= 3 PL= 0.552D-01 DiagD=F ESCF= 6.523875 Diff=-0.198D+02 RMSDP= 0.815D-01. It= 4 PL= 0.241D-01 DiagD=F ESCF= -2.481045 Diff=-0.900D+01 RMSDP= 0.180D-01. It= 5 PL= 0.161D-01 DiagD=F ESCF= 2.240959 Diff= 0.472D+01 RMSDP= 0.142D-01. It= 6 PL= 0.374D-02 DiagD=F ESCF= 1.990143 Diff=-0.251D+00 RMSDP= 0.232D-02. It= 7 PL= 0.971D-03 DiagD=F ESCF= 1.982425 Diff=-0.772D-02 RMSDP= 0.583D-03. It= 8 PL= 0.260D-03 DiagD=F ESCF= 1.984206 Diff= 0.178D-02 RMSDP= 0.151D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 1.984170 Diff=-0.366D-04 RMSDP= 0.636D-04. It= 10 PL= 0.473D-04 DiagD=F ESCF= 1.984162 Diff=-0.800D-05 RMSDP= 0.170D-04. It= 11 PL= 0.238D-04 DiagD=F ESCF= 1.984163 Diff= 0.142D-05 RMSDP= 0.752D-05. It= 12 PL= 0.131D-04 DiagD=F ESCF= 1.984163 Diff=-0.144D-06 RMSDP= 0.814D-05. It= 13 PL= 0.225D-05 DiagD=F ESCF= 1.984163 Diff=-0.120D-06 RMSDP= 0.489D-06. It= 14 PL= 0.763D-06 DiagD=F ESCF= 1.984163 Diff= 0.640D-07 RMSDP= 0.247D-06. It= 15 PL= 0.241D-06 DiagD=F ESCF= 1.984163 Diff=-0.954D-10 RMSDP= 0.107D-06. It= 16 PL= 0.432D-07 DiagD=F ESCF= 1.984163 Diff=-0.187D-10 RMSDP= 0.253D-07. Energy= 0.072918075078 NIter= 17. Dipole moment= -0.057229 -0.030758 0.183820 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005883152 0.006433321 0.004959361 2 1 -0.001244749 0.011601538 -0.015538587 3 1 -0.003740158 0.003760400 0.005338416 4 6 -0.002392537 -0.006414596 0.005075706 5 1 -0.004910486 -0.012475896 -0.019427380 6 6 -0.011562310 -0.015043040 0.016639774 7 1 -0.001224902 -0.002362666 -0.003199467 8 6 0.022906239 0.009302719 -0.003426385 9 1 0.009603217 0.005514417 -0.000727985 10 1 -0.001551162 -0.000316198 0.010306547 ------------------------------------------------------------------- Cartesian Forces: Max 0.022906239 RMS 0.009440485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029240522 RMS 0.012781408 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 0.2884982E-01 0.6440485E-01 0.4479448 Update second derivatives using D2CorL and points 4 5 Trust test= 7.87D-01 RLast= 9.91D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.813 Quartic linear search produced a step of 0.60538. Iteration 1 RMS(Cart)= 0.05864707 RMS(Int)= 0.03435494 Iteration 2 RMS(Cart)= 0.03676358 RMS(Int)= 0.01320974 Iteration 3 RMS(Cart)= 0.00201566 RMS(Int)= 0.01308074 Iteration 4 RMS(Cart)= 0.00003419 RMS(Int)= 0.01308072 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.01308072 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.01308072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06667 0.00398 0.00771 0.00000 0.00771 2.07438 R2 2.06322 0.00300 0.00418 0.00000 0.00418 2.06741 R3 2.50852 0.02438 -0.02015 0.00000 -0.02015 2.48837 R4 2.07305 0.00717 0.00869 0.00000 0.00869 2.08174 R5 2.73107 0.01927 -0.00489 0.00000 -0.00489 2.72618 R6 2.07576 0.00263 0.00679 0.00000 0.00679 2.08255 R7 2.50492 0.02924 -0.01418 0.00000 -0.01418 2.49074 R8 2.06084 0.00650 0.00398 0.00000 0.00398 2.06481 R9 2.06779 0.00190 0.00681 0.00000 0.00681 2.07460 A1 2.08459 -0.00933 0.01745 0.00000 -0.00491 2.07968 A2 2.07252 0.01215 0.02977 0.00000 0.00752 2.08003 A3 2.11845 -0.00090 0.02278 0.00000 0.00053 2.11898 A4 2.06441 0.00482 0.03229 0.00000 0.01861 2.08302 A5 2.17363 0.00700 0.04403 0.00000 0.03025 2.20389 A6 1.99027 -0.00544 0.00663 0.00000 -0.00747 1.98280 A7 2.05333 -0.01466 0.01778 0.00000 0.00083 2.05415 A8 2.07166 0.02866 0.03619 0.00000 0.01929 2.09094 A9 2.11725 -0.00921 0.03311 0.00000 0.01616 2.13340 A10 2.08518 0.00480 0.02462 0.00000 -0.00210 2.08308 A11 2.13702 0.00250 0.03071 0.00000 0.00402 2.14103 A12 2.05686 -0.00702 0.01883 0.00000 -0.00820 2.04866 D1 2.47138 0.02482 0.38090 0.00000 0.38217 2.85355 D2 -0.29873 0.00515 0.20141 0.00000 0.19818 -0.10055 D3 -0.53705 0.00878 0.14444 0.00000 0.14639 -0.39065 D4 -2.78382 0.01259 0.07975 0.00000 0.07924 -2.70457 D5 0.65710 -0.00272 -0.11772 0.00000 -0.11851 0.53859 D6 0.71536 -0.00815 -0.10138 0.00000 -0.10009 0.61527 D7 2.71749 0.01357 0.01251 0.00000 0.01679 2.73428 D8 -0.52378 0.01658 0.27871 0.00000 0.27518 -0.24860 D9 -0.11340 -0.00169 -0.18682 0.00000 -0.18757 -0.30097 Item Value Threshold Converged? Maximum Force 0.029241 0.000450 NO RMS Force 0.012781 0.000300 NO Maximum Displacement 0.218479 0.001800 NO RMS Displacement 0.081990 0.001200 NO Predicted change in Energy=-1.214076D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.546126 0.944195 0.288460 2 1 0 -3.947582 1.852188 0.437694 3 1 0 -5.607717 1.040109 0.042057 4 6 0 -3.946933 -0.228334 0.297368 5 1 0 -4.549695 -1.141747 0.423470 6 6 0 -2.524944 -0.459618 0.372444 7 1 0 -2.137426 -1.405462 -0.039497 8 6 0 -1.756128 0.391873 1.021386 9 1 0 -0.791480 0.054940 1.408452 10 1 0 -2.099157 1.390864 1.320682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097714 0.000000 3 H 1.094024 1.889987 0.000000 4 C 1.316790 2.085249 2.105311 0.000000 5 H 2.090310 3.053914 2.454666 1.101611 0.000000 6 C 2.462300 2.715254 3.444100 1.442630 2.137176 7 H 3.380870 3.757215 4.246221 2.184818 2.470411 8 C 2.937062 2.697348 4.026666 2.389244 3.242455 9 H 4.017776 3.759448 5.102326 3.357326 4.065271 10 H 2.693075 2.099800 3.750720 2.661438 3.636516 6 7 8 9 10 6 C 0.000000 7 H 1.102038 0.000000 8 C 1.318044 2.121621 0.000000 9 H 2.083982 2.457824 1.092652 0.000000 10 H 2.122436 3.109823 1.097831 1.871474 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 1.493174 -0.470789 -0.048053 2 1 0 1.068746 -1.456351 -0.279365 3 1 0 2.580303 -0.349426 -0.030443 4 6 0 0.685299 0.560024 0.088686 5 1 0 1.054730 1.474060 0.580222 6 6 0 -0.737602 0.566694 -0.148992 7 1 0 -1.209324 1.528754 -0.406690 8 6 0 -1.441419 -0.528369 0.057697 9 1 0 -2.513126 -0.447066 0.254476 10 1 0 -0.978040 -1.515338 0.185769 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0139169 6.1075368 4.8325683 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 57.6135170447 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= 0.687D+00 DiagD=T ESCF= 5.483787 Diff= 0.115D+01 RMSDP= 0.302D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 1.938619 Diff=-0.355D+01 RMSDP= 0.763D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.686846 Diff=-0.252D+00 RMSDP= 0.342D-02. It= 4 PL= 0.127D-02 DiagD=F ESCF= 1.651400 Diff=-0.354D-01 RMSDP= 0.468D-03. It= 5 PL= 0.564D-03 DiagD=F ESCF= 1.660292 Diff= 0.889D-02 RMSDP= 0.249D-03. It= 6 PL= 0.255D-03 DiagD=F ESCF= 1.660125 Diff=-0.168D-03 RMSDP= 0.255D-03. It= 7 PL= 0.442D-04 DiagD=F ESCF= 1.660002 Diff=-0.122D-03 RMSDP= 0.282D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= 1.660052 Diff= 0.497D-04 RMSDP= 0.164D-04. 3-point extrapolation. It= 9 PL= 0.136D-04 DiagD=F ESCF= 1.660051 Diff=-0.703D-06 RMSDP= 0.217D-04. It= 10 PL= 0.728D-04 DiagD=F ESCF= 1.660048 Diff=-0.330D-05 RMSDP= 0.376D-04. It= 11 PL= 0.306D-04 DiagD=F ESCF= 1.660053 Diff= 0.484D-05 RMSDP= 0.220D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 1.660051 Diff=-0.125D-05 RMSDP= 0.305D-04. It= 13 PL= 0.141D-05 DiagD=F ESCF= 1.660050 Diff=-0.153D-05 RMSDP= 0.444D-06. It= 14 PL= 0.754D-06 DiagD=F ESCF= 1.660051 Diff= 0.876D-06 RMSDP= 0.251D-06. It= 15 PL= 0.385D-06 DiagD=F ESCF= 1.660051 Diff=-0.168D-09 RMSDP= 0.277D-06. It= 16 PL= 0.634D-07 DiagD=F ESCF= 1.660051 Diff=-0.141D-09 RMSDP= 0.276D-07. Energy= 0.061006938010 NIter= 17. Dipole moment= -0.023989 0.013055 0.086751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004339869 0.021657357 -0.009003309 2 1 -0.005459884 0.006630170 -0.005624304 3 1 -0.003250943 0.004004196 0.008345196 4 6 -0.004012869 -0.028582387 0.000931501 5 1 -0.002208552 -0.005835164 -0.010871434 6 6 -0.011347959 -0.012477542 -0.002934804 7 1 -0.002418950 -0.001582085 0.001744115 8 6 0.019937983 0.008864243 0.019459074 9 1 0.010740343 0.007586173 -0.005623225 10 1 0.002360700 -0.000264961 0.003577192 ------------------------------------------------------------------- Cartesian Forces: Max 0.028582387 RMS 0.010236884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038301265 RMS 0.012598675 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 0.4946279E-03 0.7553331E-02 0.6548474E-01 Update second derivatives using D2CorL and points 5 6 RFO step: Lambda= 1.00133312D-02. Quartic linear search produced a step of 0.31896. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.08940349 RMS(Int)= 0.10239417 Iteration 2 RMS(Cart)= 0.06467562 RMS(Int)= 0.04719393 Iteration 3 RMS(Cart)= 0.04825910 RMS(Int)= 0.01514022 Iteration 4 RMS(Cart)= 0.01268576 RMS(Int)= 0.01199895 Iteration 5 RMS(Cart)= 0.00038172 RMS(Int)= 0.01199484 Iteration 6 RMS(Cart)= 0.00000720 RMS(Int)= 0.01199484 Iteration 7 RMS(Cart)= 0.00000020 RMS(Int)= 0.01199484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07438 0.00174 0.00246 0.00144 0.00390 2.07827 R2 2.06741 0.00163 0.00133 -0.00038 0.00095 2.06836 R3 2.48837 0.03474 -0.00643 0.00738 0.00095 2.48932 R4 2.08174 0.00480 0.00277 0.00551 0.00828 2.09002 R5 2.72618 0.01950 -0.00156 0.00576 0.00419 2.73037 R6 2.08255 -0.00014 0.00217 0.00077 0.00293 2.08548 R7 2.49074 0.03830 -0.00452 0.00457 0.00004 2.49079 R8 2.06481 0.00515 0.00127 0.00221 0.00348 2.06829 R9 2.07460 0.00000 0.00217 -0.00149 0.00068 2.07528 A1 2.07968 -0.00908 -0.00157 -0.01112 -0.02696 2.05271 A2 2.08003 0.00897 0.00240 0.02641 0.01475 2.09478 A3 2.11898 0.00100 0.00017 0.01674 0.00286 2.12184 A4 2.08302 0.00148 0.00594 0.02335 0.01550 2.09852 A5 2.20389 0.00185 0.00965 0.01018 0.00611 2.21000 A6 1.98280 -0.00283 -0.00238 0.00251 -0.01365 1.96915 A7 2.05415 -0.01316 0.00026 -0.01347 -0.01918 2.03497 A8 2.09094 0.02330 0.00615 0.02435 0.02446 2.11541 A9 2.13340 -0.00951 0.00515 -0.00125 -0.00222 2.13119 A10 2.08308 0.00735 -0.00067 0.03995 0.00844 2.09152 A11 2.14103 0.00076 0.00128 0.01643 -0.01308 2.12796 A12 2.04866 -0.00664 -0.00261 0.01526 -0.01938 2.02928 D1 2.85355 0.00588 0.12190 0.23604 0.35957 -3.07007 D2 -0.10055 0.00274 0.06321 -0.01276 0.05097 -0.04958 D3 -0.39065 0.01556 0.04669 0.60000 0.64454 0.25388 D4 -2.70457 0.00373 0.02528 0.14714 0.16930 -2.53528 D5 0.53859 -0.00248 -0.03780 0.04319 0.00773 0.54632 D6 0.61527 0.00038 -0.03192 -0.09130 -0.12244 0.49284 D7 2.73428 0.01400 0.00535 0.48002 0.47978 -3.06913 D8 -0.24860 0.00341 0.08777 -0.06357 0.03170 -0.21690 D9 -0.30097 0.00759 -0.05983 0.37183 0.31010 0.00913 Item Value Threshold Converged? Maximum Force 0.038301 0.000450 NO RMS Force 0.012599 0.000300 NO Maximum Displacement 0.424676 0.001800 NO RMS Displacement 0.162738 0.001200 NO Predicted change in Energy=-2.225656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533140 0.947098 0.213990 2 1 0 -3.924496 1.860180 0.287055 3 1 0 -5.621566 1.062241 0.206105 4 6 0 -3.965535 -0.235077 0.338670 5 1 0 -4.561163 -1.156417 0.198741 6 6 0 -2.556305 -0.500226 0.515757 7 1 0 -2.162061 -1.414723 0.040176 8 6 0 -1.776680 0.349023 1.154710 9 1 0 -0.700562 0.159307 1.217092 10 1 0 -2.105682 1.367603 1.400219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099776 0.000000 3 H 1.094527 1.877047 0.000000 4 C 1.317292 2.096295 2.107853 0.000000 5 H 2.103757 3.084316 2.459055 1.105993 0.000000 6 C 2.468539 2.737840 3.454418 1.444850 2.133199 7 H 3.351183 3.727213 4.258057 2.175587 2.418171 8 C 2.973335 2.765779 4.023888 2.407941 3.306595 9 H 4.039243 3.761873 5.104279 3.404000 4.203856 10 H 2.734323 2.188573 3.725667 2.674794 3.720701 6 7 8 9 10 6 C 0.000000 7 H 1.103589 0.000000 8 C 1.318067 2.121675 0.000000 9 H 2.090607 2.449220 1.094493 0.000000 10 H 2.115211 3.097456 1.098190 1.862224 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 -1.500238 -0.474973 0.093717 2 1 0 -1.086494 -1.449800 0.390425 3 1 0 -2.556544 -0.437505 -0.190541 4 6 0 -0.696415 0.550026 -0.102514 5 1 0 -1.112896 1.547957 -0.334669 6 6 0 0.735992 0.570446 0.085598 7 1 0 1.172324 1.514258 0.455387 8 6 0 1.465898 -0.509467 -0.110174 9 1 0 2.538972 -0.487644 0.104184 10 1 0 1.013216 -1.503458 -0.224546 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1226986 6.0096432 4.7691437 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 57.4343365203 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= 0.121D+01 DiagD=T ESCF= 63.758483 Diff= 0.594D+02 RMSDP= 0.302D+00. It= 2 PL= 0.357D+00 DiagD=T ESCF= 12.032330 Diff=-0.517D+02 RMSDP= 0.550D-01. It= 3 PL= 0.222D+00 DiagD=T ESCF= 3.549357 Diff=-0.848D+01 RMSDP= 0.546D-01. It= 4 PL= 0.705D-01 DiagD=T ESCF= -1.842668 Diff=-0.539D+01 RMSDP= 0.110D-01. It= 5 PL= 0.397D-01 DiagD=F ESCF= 1.483442 Diff= 0.333D+01 RMSDP= 0.285D-02. It= 6 PL= 0.130D-01 DiagD=F ESCF= 1.520839 Diff= 0.374D-01 RMSDP= 0.184D-02. It= 7 PL= 0.137D-02 DiagD=F ESCF= 1.512623 Diff=-0.822D-02 RMSDP= 0.169D-03. It= 8 PL= 0.102D-02 DiagD=F ESCF= 1.515323 Diff= 0.270D-02 RMSDP= 0.974D-04. It= 9 PL= 0.506D-03 DiagD=F ESCF= 1.515292 Diff=-0.312D-04 RMSDP= 0.958D-04. It= 10 PL= 0.234D-04 DiagD=F ESCF= 1.515272 Diff=-0.197D-04 RMSDP= 0.371D-05. It= 11 PL= 0.172D-04 DiagD=F ESCF= 1.515282 Diff= 0.941D-05 RMSDP= 0.206D-05. It= 12 PL= 0.863D-05 DiagD=F ESCF= 1.515282 Diff=-0.132D-07 RMSDP= 0.221D-05. It= 13 PL= 0.557D-06 DiagD=F ESCF= 1.515282 Diff=-0.989D-08 RMSDP= 0.115D-06. It= 14 PL= 0.308D-06 DiagD=F ESCF= 1.515282 Diff= 0.489D-08 RMSDP= 0.568D-07. Energy= 0.055686671060 NIter= 15. Dipole moment= -0.001640 -0.023642 0.073748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004661732 0.020931324 0.014225840 2 1 -0.004549316 0.003718160 -0.003109717 3 1 -0.001405764 0.003067313 -0.007134839 4 6 -0.001970962 -0.033646898 -0.013383841 5 1 -0.003182952 -0.000937729 0.004267816 6 6 -0.011321380 -0.007901127 -0.011375295 7 1 -0.002106665 -0.003104045 0.005286663 8 6 0.025797278 0.019595128 -0.008179075 9 1 0.003671799 0.000661662 0.008044634 10 1 -0.000270307 -0.002383787 0.011357814 ------------------------------------------------------------------- Cartesian Forces: Max 0.033646898 RMS 0.011261789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034227347 RMS 0.011121462 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 0.3350414E-01 0.4570664E-01 0.7330257 Update second derivatives using D2CorL and points 6 7 Trust test= 2.39D-01 RLast= 9.60D-01 DXMaxT set to 3.00D-01 Maximum step size ( 0.300) exceeded in linear search. -- Step size scaled by 0.879 Quartic linear search produced a step of -0.31252. Iteration 1 RMS(Cart)= 0.05129084 RMS(Int)= 0.00362748 Iteration 2 RMS(Cart)= 0.00385681 RMS(Int)= 0.00219599 Iteration 3 RMS(Cart)= 0.00000761 RMS(Int)= 0.00219598 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00219598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07827 0.00036 -0.00122 0.00000 -0.00122 2.07706 R2 2.06836 0.00177 -0.00030 0.00000 -0.00030 2.06806 R3 2.48932 0.02907 -0.00030 0.00000 -0.00030 2.48903 R4 2.09002 0.00196 -0.00259 0.00000 -0.00259 2.08744 R5 2.73037 0.01475 -0.00131 0.00000 -0.00131 2.72906 R6 2.08548 -0.00046 -0.00092 0.00000 -0.00092 2.08457 R7 2.49079 0.03423 -0.00001 0.00000 -0.00001 2.49077 R8 2.06829 0.00395 -0.00109 0.00000 -0.00109 2.06720 R9 2.07528 0.00041 -0.00021 0.00000 -0.00021 2.07507 A1 2.05271 -0.00616 0.00843 0.00000 0.01085 2.06356 A2 2.09478 0.00692 -0.00461 0.00000 -0.00220 2.09258 A3 2.12184 0.00147 -0.00089 0.00000 0.00152 2.12336 A4 2.09852 -0.00005 -0.00484 0.00000 -0.00225 2.09627 A5 2.21000 -0.00195 -0.00191 0.00000 0.00068 2.21068 A6 1.96915 0.00225 0.00427 0.00000 0.00686 1.97601 A7 2.03497 -0.00793 0.00600 0.00000 0.00684 2.04181 A8 2.11541 0.01508 -0.00765 0.00000 -0.00680 2.10861 A9 2.13119 -0.00628 0.00069 0.00000 0.00154 2.13273 A10 2.09152 0.00714 -0.00264 0.00000 0.00322 2.09474 A11 2.12796 0.00513 0.00409 0.00000 0.00994 2.13790 A12 2.02928 -0.00380 0.00606 0.00000 0.01198 2.04125 D1 -3.07007 0.00103 -0.11237 0.00000 -0.11266 3.10046 D2 -0.04958 0.00393 -0.01593 0.00000 -0.01583 -0.06541 D3 0.25388 -0.01286 -0.20143 0.00000 -0.20124 0.05265 D4 -2.53528 -0.00609 -0.05291 0.00000 -0.05253 -2.58781 D5 0.54632 0.00988 -0.00242 0.00000 -0.00264 0.54369 D6 0.49284 -0.00348 0.03826 0.00000 0.03811 0.53094 D7 -3.06913 -0.01424 -0.14994 0.00000 -0.14941 3.06464 D8 -0.21690 0.01992 -0.00991 0.00000 -0.01063 -0.22754 D9 0.00913 0.00262 -0.09691 0.00000 -0.09671 -0.08758 Item Value Threshold Converged? Maximum Force 0.034227 0.000450 NO RMS Force 0.011121 0.000300 NO Maximum Displacement 0.130239 0.001800 NO RMS Displacement 0.051105 0.001200 NO Predicted change in Energy=-2.204110D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.539637 0.948284 0.235424 2 1 0 -3.938725 1.863520 0.332058 3 1 0 -5.626182 1.048758 0.151934 4 6 0 -3.959261 -0.230668 0.325321 5 1 0 -4.565246 -1.152433 0.267661 6 6 0 -2.545615 -0.486955 0.471983 7 1 0 -2.154773 -1.412484 0.016486 8 6 0 -1.768480 0.362346 1.113880 9 1 0 -0.714418 0.121566 1.280111 10 1 0 -2.094854 1.377076 1.377658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099132 0.000000 3 H 1.094370 1.882496 0.000000 4 C 1.317135 2.094299 2.108464 0.000000 5 H 2.101120 3.081014 2.446266 1.104623 0.000000 6 C 2.468197 2.735885 3.456984 1.444156 2.136240 7 H 3.362847 3.743565 4.257551 2.179047 2.437437 8 C 2.965521 2.752223 4.034645 2.402709 3.291283 9 H 4.050572 3.785415 5.124246 3.400691 4.180551 10 H 2.732311 2.174803 3.752395 2.677362 3.705852 6 7 8 9 10 6 C 0.000000 7 H 1.103105 0.000000 8 C 1.318060 2.122150 0.000000 9 H 2.092045 2.454522 1.093918 0.000000 10 H 2.120859 3.104517 1.098078 1.868536 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 -1.500156 -0.474630 0.079676 2 1 0 -1.087088 -1.455227 0.355167 3 1 0 -2.573022 -0.403546 -0.124165 4 6 0 -0.693391 0.551379 -0.097191 5 1 0 -1.100704 1.528724 -0.411971 6 6 0 0.736393 0.569012 0.105277 7 1 0 1.182804 1.520441 0.440449 8 6 0 1.459989 -0.514433 -0.094320 9 1 0 2.549478 -0.468630 -0.007303 10 1 0 1.011524 -1.509726 -0.212833 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1616341 6.0220738 4.7746448 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 57.4538747207 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= 0.687D+00 DiagD=T ESCF= 5.207953 Diff= 0.872D+00 RMSDP= 0.302D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.718373 Diff=-0.349D+01 RMSDP= 0.738D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.477017 Diff=-0.241D+00 RMSDP= 0.310D-02. It= 4 PL= 0.112D-02 DiagD=F ESCF= 1.446178 Diff=-0.308D-01 RMSDP= 0.292D-03. It= 5 PL= 0.476D-03 DiagD=F ESCF= 1.454315 Diff= 0.814D-02 RMSDP= 0.142D-03. It= 6 PL= 0.203D-03 DiagD=F ESCF= 1.454259 Diff=-0.563D-04 RMSDP= 0.130D-03. It= 7 PL= 0.363D-04 DiagD=F ESCF= 1.454225 Diff=-0.332D-04 RMSDP= 0.159D-04. It= 8 PL= 0.194D-04 DiagD=F ESCF= 1.454238 Diff= 0.125D-04 RMSDP= 0.905D-05. 3-point extrapolation. It= 9 PL= 0.105D-04 DiagD=F ESCF= 1.454238 Diff=-0.214D-06 RMSDP= 0.107D-04. It= 10 PL= 0.750D-04 DiagD=F ESCF= 1.454235 Diff=-0.259D-05 RMSDP= 0.294D-04. It= 11 PL= 0.342D-04 DiagD=F ESCF= 1.454239 Diff= 0.360D-05 RMSDP= 0.169D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 1.454238 Diff=-0.741D-06 RMSDP= 0.208D-04. It= 13 PL= 0.931D-06 DiagD=F ESCF= 1.454237 Diff=-0.743D-06 RMSDP= 0.100D-05. It= 14 PL= 0.575D-06 DiagD=F ESCF= 1.454237 Diff= 0.376D-06 RMSDP= 0.581D-06. 3-point extrapolation. It= 15 PL= 0.345D-06 DiagD=F ESCF= 1.454237 Diff=-0.874D-09 RMSDP= 0.721D-06. It= 16 PL= 0.222D-05 DiagD=F ESCF= 1.454237 Diff=-0.678D-08 RMSDP= 0.158D-05. It= 17 PL= 0.945D-06 DiagD=F ESCF= 1.454237 Diff= 0.964D-08 RMSDP= 0.920D-06. It= 18 PL= 0.567D-06 DiagD=F ESCF= 1.454237 Diff=-0.218D-08 RMSDP= 0.123D-05. It= 19 PL= 0.446D-07 DiagD=F ESCF= 1.454237 Diff=-0.251D-08 RMSDP= 0.308D-07. Energy= 0.053443289482 NIter= 20. Dipole moment= 0.009760 -0.012524 0.023788 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004585663 0.019857721 0.006986881 2 1 -0.004863241 0.004272156 -0.003918854 3 1 -0.001143672 0.003659056 -0.002227740 4 6 -0.003545677 -0.031391160 -0.008815129 5 1 -0.002008351 -0.001898197 -0.000520202 6 6 -0.011457785 -0.008441995 -0.008302579 7 1 -0.002252653 -0.002498581 0.004248938 8 6 0.025186561 0.015486874 0.000539646 9 1 0.004448572 0.003170979 0.003372473 10 1 0.000221909 -0.002216852 0.008636566 ------------------------------------------------------------------- Cartesian Forces: Max 0.031391160 RMS 0.009867126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034308954 RMS 0.010437374 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 -0.6666051E-04 0.7451219E-03 0.8946255E-01 Update second derivatives using D2CorL and points 7 8 RFO step: Lambda= 4.22228874D-03. Quartic linear search produced a step of 0.13619. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.339 Iteration 1 RMS(Cart)= 0.08064676 RMS(Int)= 0.01891191 Iteration 2 RMS(Cart)= 0.02361398 RMS(Int)= 0.00259599 Iteration 3 RMS(Cart)= 0.00067645 RMS(Int)= 0.00254337 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00254337 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00254337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07706 0.00055 -0.00017 -0.00002 -0.00019 2.07687 R2 2.06806 0.00164 -0.00004 0.00046 0.00042 2.06848 R3 2.48903 0.02948 -0.00004 0.01617 0.01613 2.50515 R4 2.08744 0.00271 -0.00035 0.00276 0.00241 2.08985 R5 2.72906 0.01569 -0.00018 0.01028 0.01010 2.73916 R6 2.08457 -0.00046 -0.00012 -0.00123 -0.00135 2.08321 R7 2.49077 0.03431 0.00000 0.01926 0.01925 2.51003 R8 2.06720 0.00410 -0.00015 0.00273 0.00259 2.06979 R9 2.07507 -0.00004 -0.00003 -0.00102 -0.00105 2.07401 A1 2.06356 -0.00708 0.00148 -0.01472 -0.01359 2.04997 A2 2.09258 0.00722 -0.00030 0.01373 0.01309 2.10567 A3 2.12336 0.00041 0.00021 0.00301 0.00287 2.12623 A4 2.09627 -0.00018 -0.00031 0.00194 0.00110 2.09737 A5 2.21068 -0.00098 0.00009 -0.00376 -0.00420 2.20648 A6 1.97601 0.00117 0.00093 0.00258 0.00299 1.97899 A7 2.04181 -0.00968 0.00093 -0.01410 -0.01997 2.02184 A8 2.10861 0.01678 -0.00093 0.02419 0.01652 2.12513 A9 2.13273 -0.00701 0.00021 -0.00820 -0.01482 2.11790 A10 2.09474 0.00526 0.00044 0.01778 0.01402 2.10876 A11 2.13790 0.00231 0.00135 0.00400 0.00115 2.13905 A12 2.04125 -0.00495 0.00163 -0.00340 -0.00597 2.03528 D1 3.10046 0.00254 -0.01534 0.06079 0.04567 -3.13706 D2 -0.06541 0.00363 -0.00216 0.10206 0.09970 0.03429 D3 0.05265 -0.00406 -0.02741 0.03596 0.00854 0.06119 D4 -2.58781 -0.00323 -0.00715 -0.23106 -0.23768 -2.82549 D5 0.54369 0.00605 -0.00036 -0.02451 -0.02560 0.51808 D6 0.53094 -0.00222 0.00519 -0.19221 -0.18681 0.34413 D7 3.06464 -0.00562 -0.02035 0.08252 0.06270 3.12734 D8 -0.22754 0.01499 -0.00145 0.23028 0.22878 0.00125 D9 -0.08758 0.00415 -0.01317 0.30000 0.28635 0.19877 Item Value Threshold Converged? Maximum Force 0.034309 0.000450 NO RMS Force 0.010437 0.000300 NO Maximum Displacement 0.306187 0.001800 NO RMS Displacement 0.099010 0.001200 NO Predicted change in Energy=-7.202212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548639 0.959998 0.224874 2 1 0 -3.957763 1.885921 0.262344 3 1 0 -5.638481 1.057644 0.195861 4 6 0 -3.954007 -0.223661 0.277474 5 1 0 -4.555925 -1.150424 0.234839 6 6 0 -2.532717 -0.466953 0.425097 7 1 0 -2.185823 -1.474585 0.142960 8 6 0 -1.742814 0.378175 1.077828 9 1 0 -0.673041 0.172498 1.191555 10 1 0 -2.117981 1.300395 1.539685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099032 0.000000 3 H 1.094592 1.874906 0.000000 4 C 1.325671 2.109640 2.117984 0.000000 5 H 2.110458 3.094825 2.459474 1.105899 0.000000 6 C 2.477946 2.755587 3.467379 1.449500 2.143992 7 H 3.393641 3.800924 4.282035 2.170110 2.393930 8 C 2.989766 2.800770 4.051637 2.427375 3.310715 9 H 4.071227 3.819510 5.141059 3.428881 4.212151 10 H 2.784366 2.315003 3.776070 2.699428 3.694956 6 7 8 9 10 6 C 0.000000 7 H 1.102388 0.000000 8 C 1.328249 2.122017 0.000000 9 H 2.110628 2.470010 1.095286 0.000000 10 H 2.130218 3.107404 1.097521 1.865797 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 1.510676 -0.480068 -0.074720 2 1 0 1.120526 -1.450736 -0.411556 3 1 0 2.574350 -0.423688 0.177375 4 6 0 0.700404 0.558170 0.076682 5 1 0 1.102116 1.532462 0.411934 6 6 0 -0.735200 0.565822 -0.123395 7 1 0 -1.196627 1.558185 -0.255912 8 6 0 -1.474945 -0.518865 0.077794 9 1 0 -2.560521 -0.492278 -0.065278 10 1 0 -1.045456 -1.474296 0.405272 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9571557 5.9327413 4.7096674 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 57.1577720322 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= 0.117D+01 DiagD=T ESCF= 64.767939 Diff= 0.604D+02 RMSDP= 0.302D+00. It= 2 PL= 0.366D+00 DiagD=T ESCF= 10.372150 Diff=-0.544D+02 RMSDP= 0.502D-01. It= 3 PL= 0.198D+00 DiagD=T ESCF= 3.036110 Diff=-0.734D+01 RMSDP= 0.431D-01. It= 4 PL= 0.355D-01 DiagD=T ESCF= -0.579653 Diff=-0.362D+01 RMSDP= 0.656D-02. It= 5 PL= 0.122D-01 DiagD=F ESCF= 1.410581 Diff= 0.199D+01 RMSDP= 0.149D-02. It= 6 PL= 0.482D-02 DiagD=F ESCF= 1.403460 Diff=-0.712D-02 RMSDP= 0.951D-03. It= 7 PL= 0.190D-03 DiagD=F ESCF= 1.401399 Diff=-0.206D-02 RMSDP= 0.856D-04. It= 8 PL= 0.159D-03 DiagD=F ESCF= 1.402185 Diff= 0.786D-03 RMSDP= 0.430D-04. It= 9 PL= 0.784D-04 DiagD=F ESCF= 1.402180 Diff=-0.509D-05 RMSDP= 0.452D-04. It= 10 PL= 0.610D-05 DiagD=F ESCF= 1.402176 Diff=-0.379D-05 RMSDP= 0.371D-05. It= 11 PL= 0.345D-05 DiagD=F ESCF= 1.402178 Diff= 0.166D-05 RMSDP= 0.220D-05. 3-point extrapolation. It= 12 PL= 0.182D-05 DiagD=F ESCF= 1.402178 Diff=-0.128D-07 RMSDP= 0.259D-05. It= 13 PL= 0.131D-04 DiagD=F ESCF= 1.402178 Diff=-0.164D-06 RMSDP= 0.755D-05. It= 14 PL= 0.586D-05 DiagD=F ESCF= 1.402178 Diff= 0.226D-06 RMSDP= 0.418D-05. It= 15 PL= 0.326D-05 DiagD=F ESCF= 1.402178 Diff=-0.458D-07 RMSDP= 0.533D-05. It= 16 PL= 0.247D-06 DiagD=F ESCF= 1.402178 Diff=-0.482D-07 RMSDP= 0.114D-06. It= 17 PL= 0.117D-06 DiagD=F ESCF= 1.402178 Diff= 0.260D-07 RMSDP= 0.789D-07. Energy= 0.051530095353 NIter= 18. Dipole moment= -0.019783 -0.006657 0.081157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001181178 0.009551255 0.003850438 2 1 -0.003657720 0.002494158 -0.001215013 3 1 -0.001062233 0.002438235 -0.002854073 4 6 -0.001701612 -0.018783223 -0.002707457 5 1 -0.001251276 -0.000317733 -0.000846751 6 6 -0.010820006 -0.005426534 0.008563356 7 1 0.001857051 0.002336867 -0.007629451 8 6 0.010937123 0.003937135 0.002320749 9 1 0.002261241 0.001567388 0.002878165 10 1 0.002256256 0.002202452 -0.002359961 ------------------------------------------------------------------- Cartesian Forces: Max 0.018783223 RMS 0.005680383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015489631 RMS 0.005929023 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1051588E-01 0.1632355E-01 0.6442154 Update second derivatives using D2CorL and points 8 9 Trust test= 2.66D-01 RLast= 4.95D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.36002034D-03. Quartic linear search produced a step of -0.34102. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.720 Iteration 1 RMS(Cart)= 0.07903122 RMS(Int)= 0.02111684 Iteration 2 RMS(Cart)= 0.02734875 RMS(Int)= 0.00458330 Iteration 3 RMS(Cart)= 0.00143378 RMS(Int)= 0.00439933 Iteration 4 RMS(Cart)= 0.00001106 RMS(Int)= 0.00439932 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00439932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07687 0.00009 0.00006 -0.00148 -0.00142 2.07545 R2 2.06848 0.00135 -0.00014 0.00185 0.00170 2.07018 R3 2.50515 0.01453 -0.00550 0.04229 0.03679 2.54195 R4 2.08985 0.00098 -0.00082 0.00109 0.00027 2.09011 R5 2.73916 0.00597 -0.00344 0.01524 0.01179 2.75095 R6 2.08321 0.00040 0.00046 -0.00319 -0.00273 2.08048 R7 2.51003 0.01549 -0.00657 0.04396 0.03739 2.54742 R8 2.06979 0.00221 -0.00088 0.00517 0.00429 2.07408 R9 2.07401 0.00009 0.00036 -0.00207 -0.00171 2.07230 A1 2.04997 -0.00462 0.00464 -0.02295 -0.02898 2.02099 A2 2.10567 0.00473 -0.00446 0.03056 0.01567 2.12133 A3 2.12623 0.00039 -0.00098 0.00618 -0.00522 2.12100 A4 2.09737 0.00067 -0.00038 0.00281 0.00146 2.09884 A5 2.20648 -0.00310 0.00143 -0.02316 -0.02273 2.18375 A6 1.97899 0.00264 -0.00102 0.01786 0.01580 1.99480 A7 2.02184 -0.00436 0.00681 -0.00622 -0.00825 2.01359 A8 2.12513 0.01061 -0.00563 0.04480 0.03034 2.15547 A9 2.11790 -0.00347 0.00506 -0.00203 -0.00581 2.11209 A10 2.10876 0.00301 -0.00478 0.02299 0.01683 2.12559 A11 2.13905 0.00047 -0.00039 -0.00409 -0.00587 2.13318 A12 2.03528 -0.00331 0.00204 -0.01783 -0.01718 2.01810 D1 -3.13706 0.00551 -0.01558 -0.00571 -0.02259 3.12353 D2 0.03429 -0.00364 -0.03400 0.10457 0.06998 0.10428 D3 0.06119 -0.00504 -0.00291 -0.30000 -0.30102 -0.23983 D4 -2.82549 0.00771 0.08106 0.02794 0.10832 -2.71717 D5 0.51808 -0.00687 0.00873 -0.17049 -0.16160 0.35648 D6 0.34413 -0.00088 0.06371 0.13198 0.19620 0.54033 D7 3.12734 0.00659 -0.02138 0.21705 0.19518 -2.96066 D8 0.00125 -0.00614 -0.07802 0.13170 0.05382 0.05506 D9 0.19877 -0.00882 -0.09765 0.00783 -0.08947 0.10930 Item Value Threshold Converged? Maximum Force 0.015490 0.000450 NO RMS Force 0.005929 0.000300 NO Maximum Displacement 0.334706 0.001800 NO RMS Displacement 0.097021 0.001200 NO Predicted change in Energy=-4.443188D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.556554 0.955888 0.292918 2 1 0 -3.960624 1.876085 0.358699 3 1 0 -5.608914 1.088061 0.018742 4 6 0 -3.978599 -0.258744 0.299222 5 1 0 -4.600452 -1.172045 0.249159 6 6 0 -2.560876 -0.510489 0.513389 7 1 0 -2.180092 -1.453173 0.090986 8 6 0 -1.731413 0.367537 1.111941 9 1 0 -0.642890 0.227002 1.111739 10 1 0 -2.086774 1.318887 1.525722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098281 0.000000 3 H 1.095493 1.858336 0.000000 4 C 1.345140 2.135733 2.133185 0.000000 5 H 2.128835 3.116484 2.485591 1.106041 0.000000 6 C 2.486282 2.771094 3.477150 1.455741 2.160404 7 H 3.389974 3.784961 4.268479 2.169021 2.441761 8 C 2.999729 2.795080 4.092585 2.470341 3.368396 9 H 4.064296 3.780728 5.157272 3.467432 4.285286 10 H 2.784131 2.276780 3.837934 2.751768 3.762039 6 7 8 9 10 6 C 0.000000 7 H 1.100943 0.000000 8 C 1.348037 2.135099 0.000000 9 H 2.140230 2.495580 1.097557 0.000000 10 H 2.143877 3.122739 1.096615 1.856985 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 1.500059 -0.514738 -0.042709 2 1 0 1.087680 -1.487709 -0.341863 3 1 0 2.593049 -0.440788 -0.039815 4 6 0 0.721008 0.576473 0.065641 5 1 0 1.155686 1.542027 0.385151 6 6 0 -0.728552 0.587194 -0.067931 7 1 0 -1.167694 1.551805 -0.365852 8 6 0 -1.497260 -0.510602 0.077449 9 1 0 -2.561537 -0.510831 -0.190779 10 1 0 -1.078715 -1.484468 0.358460 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2786908 5.8932428 4.6303883 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 56.7546267335 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= 0.690D+00 DiagD=T ESCF= 5.268166 Diff= 0.932D+00 RMSDP= 0.302D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 1.709056 Diff=-0.356D+01 RMSDP= 0.791D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 1.445898 Diff=-0.263D+00 RMSDP= 0.378D-02. It= 4 PL= 0.115D-02 DiagD=F ESCF= 1.404881 Diff=-0.410D-01 RMSDP= 0.667D-03. It= 5 PL= 0.511D-03 DiagD=F ESCF= 1.414455 Diff= 0.957D-02 RMSDP= 0.374D-03. 3-point extrapolation. It= 6 PL= 0.233D-03 DiagD=F ESCF= 1.414088 Diff=-0.367D-03 RMSDP= 0.387D-03. It= 7 PL= 0.539D-02 DiagD=F ESCF= 1.319023 Diff=-0.951D-01 RMSDP= 0.455D-02. It= 8 PL= 0.277D-02 DiagD=F ESCF= 1.440311 Diff= 0.121D+00 RMSDP= 0.260D-02. It= 9 PL= 0.131D-02 DiagD=F ESCF= 1.422752 Diff=-0.176D-01 RMSDP= 0.279D-02. It= 10 PL= 0.174D-03 DiagD=F ESCF= 1.408464 Diff=-0.143D-01 RMSDP= 0.343D-03. It= 11 PL= 0.890D-04 DiagD=F ESCF= 1.414067 Diff= 0.560D-02 RMSDP= 0.201D-03. 3-point extrapolation. It= 12 PL= 0.473D-04 DiagD=F ESCF= 1.413964 Diff=-0.103D-03 RMSDP= 0.264D-03. It= 13 PL= 0.242D-03 DiagD=F ESCF= 1.413450 Diff=-0.513D-03 RMSDP= 0.466D-03. It= 14 PL= 0.107D-03 DiagD=F ESCF= 1.414202 Diff= 0.752D-03 RMSDP= 0.274D-03. It= 15 PL= 0.589D-04 DiagD=F ESCF= 1.414010 Diff=-0.192D-03 RMSDP= 0.374D-03. It= 16 PL= 0.673D-05 DiagD=F ESCF= 1.413781 Diff=-0.229D-03 RMSDP= 0.775D-05. It= 17 PL= 0.318D-05 DiagD=F ESCF= 1.413909 Diff= 0.128D-03 RMSDP= 0.451D-05. It= 18 PL= 0.170D-05 DiagD=F ESCF= 1.413909 Diff=-0.523D-07 RMSDP= 0.523D-05. It= 19 PL= 0.241D-06 DiagD=F ESCF= 1.413909 Diff=-0.483D-07 RMSDP= 0.503D-06. 4-point extrapolation. It= 20 PL= 0.136D-06 DiagD=F ESCF= 1.413909 Diff= 0.211D-07 RMSDP= 0.296D-06. It= 21 PL= 0.145D-06 DiagD=F ESCF= 1.413909 Diff= 0.512D-09 RMSDP= 0.143D-05. It= 22 PL= 0.264D-06 DiagD=F ESCF= 1.413909 Diff=-0.331D-08 RMSDP= 0.475D-06. It= 23 PL= 0.154D-06 DiagD=F ESCF= 1.413909 Diff= 0.276D-08 RMSDP= 0.280D-06. 3-point extrapolation. It= 24 PL= 0.762D-07 DiagD=F ESCF= 1.413909 Diff=-0.200D-09 RMSDP= 0.338D-06. It= 25 PL= 0.540D-06 DiagD=F ESCF= 1.413909 Diff=-0.205D-08 RMSDP= 0.830D-06. It= 26 PL= 0.234D-06 DiagD=F ESCF= 1.413909 Diff= 0.289D-08 RMSDP= 0.489D-06. It= 27 PL= 0.143D-06 DiagD=F ESCF= 1.413909 Diff=-0.613D-09 RMSDP= 0.717D-06. It= 28 PL= 0.198D-07 DiagD=F ESCF= 1.413909 Diff=-0.819D-09 RMSDP= 0.854D-08. Energy= 0.051961215821 NIter= 29. Dipole moment= 0.009141 -0.014189 -0.073549 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012544678 -0.012934941 -0.016759169 2 1 -0.002015131 0.000730076 0.003520150 3 1 -0.002351966 0.000434629 0.006290372 4 6 -0.004847355 0.004972352 0.016616478 5 1 0.000545809 0.001263843 -0.004930028 6 6 0.005268662 0.019121922 0.002883412 7 1 0.000031155 -0.001313743 0.000961178 8 6 -0.008357952 -0.009168047 -0.016045512 9 1 -0.000995259 -0.002628551 0.005356032 10 1 0.000177360 -0.000477541 0.002107087 ------------------------------------------------------------------- Cartesian Forces: Max 0.019121922 RMS 0.007906494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017451341 RMS 0.005370844 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9463464E-02 0.1897713E-01 0.4986774 Update second derivatives using D2CorL and points 9 10 Trust test=-9.70D-02 RLast= 4.77D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.53612. Iteration 1 RMS(Cart)= 0.05148294 RMS(Int)= 0.00354497 Iteration 2 RMS(Cart)= 0.00431322 RMS(Int)= 0.00120832 Iteration 3 RMS(Cart)= 0.00001004 RMS(Int)= 0.00120829 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07545 -0.00027 0.00076 0.00000 0.00076 2.07621 R2 2.07018 0.00074 -0.00091 0.00000 -0.00091 2.06927 R3 2.54195 -0.01411 -0.01972 0.00000 -0.01972 2.52222 R4 2.09011 -0.00113 -0.00014 0.00000 -0.00014 2.08997 R5 2.75095 -0.00543 -0.00632 0.00000 -0.00632 2.74463 R6 2.08048 0.00077 0.00146 0.00000 0.00146 2.08194 R7 2.54742 -0.01745 -0.02005 0.00000 -0.02005 2.52737 R8 2.07408 -0.00065 -0.00230 0.00000 -0.00230 2.07178 R9 2.07230 0.00032 0.00092 0.00000 0.00092 2.07322 A1 2.02099 -0.00118 0.01554 0.00000 0.01813 2.03912 A2 2.12133 0.00287 -0.00840 0.00000 -0.00581 2.11552 A3 2.12100 0.00125 0.00280 0.00000 0.00539 2.12639 A4 2.09884 -0.00002 -0.00078 0.00000 -0.00051 2.09833 A5 2.18375 -0.00119 0.01219 0.00000 0.01247 2.19622 A6 1.99480 0.00103 -0.00847 0.00000 -0.00819 1.98661 A7 2.01359 -0.00185 0.00442 0.00000 0.00713 2.02073 A8 2.15547 0.00441 -0.01627 0.00000 -0.01356 2.14191 A9 2.11209 -0.00214 0.00311 0.00000 0.00583 2.11792 A10 2.12559 0.00061 -0.00902 0.00000 -0.00836 2.11722 A11 2.13318 0.00102 0.00315 0.00000 0.00380 2.13698 A12 2.01810 -0.00036 0.00921 0.00000 0.00987 2.02797 D1 3.12353 -0.00423 0.01211 0.00000 0.01216 3.13570 D2 0.10428 -0.00239 -0.03752 0.00000 -0.03742 0.06686 D3 -0.23983 0.01183 0.16138 0.00000 0.16123 -0.07860 D4 -2.71717 -0.00316 -0.05807 0.00000 -0.05809 -2.77526 D5 0.35648 0.00382 0.08664 0.00000 0.08675 0.44323 D6 0.54033 -0.00136 -0.10519 0.00000 -0.10528 0.43505 D7 -2.96066 -0.00900 -0.10464 0.00000 -0.10468 -3.06535 D8 0.05506 0.00361 -0.02885 0.00000 -0.02888 0.02618 D9 0.10930 -0.00161 0.04797 0.00000 0.04804 0.15734 Item Value Threshold Converged? Maximum Force 0.017451 0.000450 NO RMS Force 0.005371 0.000300 NO Maximum Displacement 0.175142 0.001800 NO RMS Displacement 0.051852 0.001200 NO Predicted change in Energy=-1.454905D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.552312 0.959097 0.255990 2 1 0 -3.961152 1.883789 0.306793 3 1 0 -5.632053 1.070041 0.111423 4 6 0 -3.965749 -0.239390 0.287609 5 1 0 -4.577095 -1.159849 0.241039 6 6 0 -2.545790 -0.486639 0.466597 7 1 0 -2.182444 -1.466656 0.118276 8 6 0 -1.735809 0.372694 1.094443 9 1 0 -0.655373 0.196753 1.154954 10 1 0 -2.099412 1.309170 1.535392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098684 0.000000 3 H 1.095010 1.868760 0.000000 4 C 1.334702 2.123271 2.126551 0.000000 5 H 2.119144 3.106033 2.470252 1.105965 0.000000 6 C 2.482064 2.765451 3.474826 1.452395 2.151810 7 H 3.394042 3.798003 4.281901 2.171412 2.417345 8 C 2.996591 2.802847 4.078398 2.449134 3.339145 9 H 4.071295 3.807053 5.159354 3.449797 4.249179 10 H 2.788573 2.303415 3.816336 2.727309 3.729654 6 7 8 9 10 6 C 0.000000 7 H 1.101718 0.000000 8 C 1.337428 2.129694 0.000000 9 H 2.124745 2.484669 1.096340 0.000000 10 H 2.136939 3.117743 1.097101 1.862110 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 1.506302 -0.496864 -0.060293 2 1 0 1.108042 -1.469876 -0.379263 3 1 0 2.590413 -0.427611 0.077382 4 6 0 0.710543 0.566512 0.071735 5 1 0 1.127852 1.536933 0.399293 6 6 0 -0.731942 0.575298 -0.097412 7 1 0 -1.183746 1.557894 -0.307554 8 6 0 -1.487058 -0.514585 0.077711 9 1 0 -2.564486 -0.499683 -0.124493 10 1 0 -1.065148 -1.479827 0.384191 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6624001 5.9054357 4.6656390 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 56.9506658551 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= 5.069396 Diff= 0.733D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.624644 Diff=-0.344D+01 RMSDP= 0.740D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.384186 Diff=-0.240D+00 RMSDP= 0.318D-02. It= 4 PL= 0.113D-02 DiagD=F ESCF= 1.352499 Diff=-0.317D-01 RMSDP= 0.380D-03. It= 5 PL= 0.491D-03 DiagD=F ESCF= 1.360659 Diff= 0.816D-02 RMSDP= 0.203D-03. It= 6 PL= 0.220D-03 DiagD=F ESCF= 1.360550 Diff=-0.110D-03 RMSDP= 0.201D-03. It= 7 PL= 0.253D-04 DiagD=F ESCF= 1.360474 Diff=-0.761D-04 RMSDP= 0.289D-04. It= 8 PL= 0.118D-04 DiagD=F ESCF= 1.360501 Diff= 0.271D-04 RMSDP= 0.169D-04. 3-point extrapolation. It= 9 PL= 0.580D-05 DiagD=F ESCF= 1.360500 Diff=-0.734D-06 RMSDP= 0.206D-04. It= 10 PL= 0.342D-04 DiagD=F ESCF= 1.360493 Diff=-0.696D-05 RMSDP= 0.490D-04. It= 11 PL= 0.166D-04 DiagD=F ESCF= 1.360503 Diff= 0.980D-05 RMSDP= 0.287D-04. It= 12 PL= 0.844D-05 DiagD=F ESCF= 1.360501 Diff=-0.212D-05 RMSDP= 0.367D-04. It= 13 PL= 0.125D-05 DiagD=F ESCF= 1.360498 Diff=-0.227D-05 RMSDP= 0.177D-05. It= 14 PL= 0.620D-06 DiagD=F ESCF= 1.360500 Diff= 0.116D-05 RMSDP= 0.104D-05. 3-point extrapolation. It= 15 PL= 0.353D-06 DiagD=F ESCF= 1.360500 Diff=-0.277D-08 RMSDP= 0.137D-05. It= 16 PL= 0.183D-05 DiagD=F ESCF= 1.360500 Diff=-0.135D-07 RMSDP= 0.239D-05. It= 17 PL= 0.810D-06 DiagD=F ESCF= 1.360500 Diff= 0.198D-07 RMSDP= 0.141D-05. It= 18 PL= 0.447D-06 DiagD=F ESCF= 1.360500 Diff=-0.508D-08 RMSDP= 0.189D-05. It= 19 PL= 0.458D-07 DiagD=F ESCF= 1.360500 Diff=-0.590D-08 RMSDP= 0.541D-07. Energy= 0.049998416405 NIter= 20. Dipole moment= -0.003852 -0.009145 0.008772 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006095486 -0.001482655 -0.005624595 2 1 -0.002810102 0.001464191 0.000968729 3 1 -0.001007288 0.001549366 0.001511088 4 6 -0.002980956 -0.007047574 0.006212935 5 1 -0.000408822 0.000456873 -0.002780159 6 6 -0.003095956 0.005949158 0.006427944 7 1 0.000787722 0.001043047 -0.003469772 8 6 0.001678982 -0.002378505 -0.006749248 9 1 0.000559672 -0.000384672 0.003922201 10 1 0.001181262 0.000830770 -0.000419123 ------------------------------------------------------------------- Cartesian Forces: Max 0.007047574 RMS 0.003488578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006753166 RMS 0.002370864 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 0.1650210E-02 0.3426991E-02 0.4815331 4 1 0.2412647E-04 0.9743621E-03 0.2476130E-01 3 1 -0.1343800E-03 0.4484833E-03 0.2996321 2 1 0.1909288E-03 0.6320856E-03 0.3020616 Update second derivatives using D2CorL and points 7 8 10 9 11 RFO step: Lambda= 8.81585752D-04. Quartic linear search produced a step of -0.00005. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.03019372 RMS(Int)= 0.00189956 Iteration 2 RMS(Cart)= 0.00155259 RMS(Int)= 0.00121150 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00121150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00121150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07621 -0.00023 0.00000 -0.00070 -0.00070 2.07551 R2 2.06927 0.00095 0.00000 0.00079 0.00079 2.07006 R3 2.52222 0.00045 0.00000 0.01151 0.01151 2.53373 R4 2.08997 -0.00004 0.00000 -0.00029 -0.00029 2.08968 R5 2.74463 0.00019 0.00000 0.00247 0.00247 2.74710 R6 2.08194 0.00043 0.00000 -0.00104 -0.00104 2.08091 R7 2.52737 -0.00069 0.00000 0.01105 0.01105 2.53842 R8 2.07178 0.00083 0.00000 0.00149 0.00149 2.07327 R9 2.07322 0.00015 0.00000 -0.00055 -0.00055 2.07267 A1 2.03912 -0.00316 0.00000 -0.00502 -0.00750 2.03162 A2 2.11552 0.00328 0.00000 0.01083 0.00834 2.12387 A3 2.12639 0.00001 0.00000 0.00222 -0.00026 2.12613 A4 2.09833 0.00043 0.00000 0.00235 0.00206 2.10039 A5 2.19622 -0.00227 0.00000 -0.00942 -0.00971 2.18650 A6 1.98661 0.00206 0.00000 0.00974 0.00945 1.99606 A7 2.02073 -0.00348 0.00000 -0.00289 -0.00456 2.01617 A8 2.14191 0.00675 0.00000 0.01242 0.01076 2.15267 A9 2.11792 -0.00296 0.00000 -0.00228 -0.00394 2.11398 A10 2.11722 0.00162 0.00000 0.00864 0.00626 2.12349 A11 2.13698 0.00037 0.00000 -0.00012 -0.00249 2.13449 A12 2.02797 -0.00202 0.00000 -0.00314 -0.00552 2.02245 D1 3.13570 0.00084 0.00000 -0.06559 -0.06552 3.07017 D2 0.06686 -0.00308 0.00000 -0.11378 -0.11372 -0.04686 D3 -0.07860 0.00295 0.00001 0.06971 0.06959 -0.00902 D4 -2.77526 0.00254 0.00000 0.07191 0.07199 -2.70327 D5 0.44323 -0.00181 0.00000 -0.03391 -0.03392 0.40931 D6 0.43505 -0.00112 0.00000 0.02661 0.02654 0.46159 D7 -3.06535 -0.00082 0.00000 -0.03838 -0.03828 -3.10363 D8 0.02618 -0.00159 0.00000 0.09493 0.09477 0.12095 D9 0.15734 -0.00541 0.00000 -0.15000 -0.14995 0.00739 Item Value Threshold Converged? Maximum Force 0.006753 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.094249 0.001800 NO RMS Displacement 0.029834 0.001200 NO Predicted change in Energy=-1.383568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.548994 0.957090 0.227185 2 1 0 -3.968482 1.880416 0.356668 3 1 0 -5.629708 1.075882 0.093381 4 6 0 -3.974358 -0.252154 0.299629 5 1 0 -4.590206 -1.168193 0.233166 6 6 0 -2.554639 -0.496745 0.494094 7 1 0 -2.183019 -1.461167 0.114147 8 6 0 -1.723854 0.391367 1.064564 9 1 0 -0.649688 0.192488 1.166082 10 1 0 -2.084241 1.320024 1.523600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098312 0.000000 3 H 1.095427 1.864475 0.000000 4 C 1.340792 2.133340 2.132229 0.000000 5 H 2.125690 3.113809 2.477090 1.105809 0.000000 6 C 2.482403 2.769248 3.477036 1.453700 2.159273 7 H 3.385052 3.796429 4.279804 2.169104 2.427870 8 C 3.000444 2.785093 4.082580 2.462522 3.367407 9 H 4.082980 3.810334 5.170268 3.464372 4.271939 10 H 2.808454 2.286074 3.830857 2.746341 3.759827 6 7 8 9 10 6 C 0.000000 7 H 1.101168 0.000000 8 C 1.343273 2.132137 0.000000 9 H 2.134349 2.488422 1.097128 0.000000 10 H 2.140515 3.119509 1.096812 1.859327 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 1.504655 -0.503207 -0.076114 2 1 0 1.089795 -1.495268 -0.299716 3 1 0 2.589138 -0.450118 0.068925 4 6 0 0.717164 0.570662 0.080045 5 1 0 1.152120 1.544790 0.371085 6 6 0 -0.728204 0.581534 -0.074988 7 1 0 -1.169728 1.555294 -0.338465 8 6 0 -1.492900 -0.515157 0.054984 9 1 0 -2.578188 -0.482539 -0.102416 10 1 0 -1.087425 -1.475155 0.397021 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4841305 5.8917470 4.6400081 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 56.8286258731 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= 5.077784 Diff= 0.741D+00 RMSDP= 0.302D+00. It= 2 PL= 0.509D-01 DiagD=T ESCF= 1.616082 Diff=-0.346D+01 RMSDP= 0.738D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 1.375504 Diff=-0.241D+00 RMSDP= 0.311D-02. It= 4 PL= 0.108D-02 DiagD=F ESCF= 1.344599 Diff=-0.309D-01 RMSDP= 0.303D-03. It= 5 PL= 0.460D-03 DiagD=F ESCF= 1.352744 Diff= 0.814D-02 RMSDP= 0.150D-03. It= 6 PL= 0.197D-03 DiagD=F ESCF= 1.352681 Diff=-0.630D-04 RMSDP= 0.141D-03. It= 7 PL= 0.347D-04 DiagD=F ESCF= 1.352642 Diff=-0.389D-04 RMSDP= 0.177D-04. It= 8 PL= 0.174D-04 DiagD=F ESCF= 1.352656 Diff= 0.146D-04 RMSDP= 0.101D-04. 3-point extrapolation. It= 9 PL= 0.904D-05 DiagD=F ESCF= 1.352656 Diff=-0.271D-06 RMSDP= 0.124D-04. It= 10 PL= 0.557D-04 DiagD=F ESCF= 1.352654 Diff=-0.241D-05 RMSDP= 0.292D-04. It= 11 PL= 0.258D-04 DiagD=F ESCF= 1.352657 Diff= 0.340D-05 RMSDP= 0.169D-04. It= 12 PL= 0.138D-04 DiagD=F ESCF= 1.352656 Diff=-0.747D-06 RMSDP= 0.214D-04. It= 13 PL= 0.118D-05 DiagD=F ESCF= 1.352656 Diff=-0.784D-06 RMSDP= 0.879D-06. It= 14 PL= 0.513D-06 DiagD=F ESCF= 1.352656 Diff= 0.408D-06 RMSDP= 0.509D-06. 3-point extrapolation. It= 15 PL= 0.274D-06 DiagD=F ESCF= 1.352656 Diff=-0.668D-09 RMSDP= 0.607D-06. It= 16 PL= 0.189D-05 DiagD=F ESCF= 1.352656 Diff=-0.786D-08 RMSDP= 0.160D-05. It= 17 PL= 0.875D-06 DiagD=F ESCF= 1.352656 Diff= 0.109D-07 RMSDP= 0.937D-06. It= 18 PL= 0.474D-06 DiagD=F ESCF= 1.352656 Diff=-0.225D-08 RMSDP= 0.119D-05. It= 19 PL= 0.593D-07 DiagD=F ESCF= 1.352656 Diff=-0.240D-08 RMSDP= 0.595D-07. Energy= 0.049710167407 NIter= 20. Dipole moment= -0.008717 -0.011673 0.037211 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006435325 -0.009061724 0.005694573 2 1 -0.001411814 0.000829637 -0.003013434 3 1 -0.000349664 0.001001425 -0.001443204 4 6 -0.003130130 0.001947358 0.002828561 5 1 0.000279462 0.000945298 -0.002328939 6 6 0.002565643 0.014529384 0.001194459 7 1 0.000342596 -0.000594233 -0.000541185 8 6 -0.005994497 -0.012443485 0.000190175 9 1 0.000040051 0.000823106 0.000055191 10 1 0.001223030 0.002023234 -0.002636196 ------------------------------------------------------------------- Cartesian Forces: Max 0.014529384 RMS 0.004556388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010286830 RMS 0.003223362 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2169937E-02 0.4285854E-02 0.5063022 Update second derivatives using D2CorL and points 11 12 Trust test= 2.08D-01 RLast= 2.51D-01 DXMaxT set to 7.50D-02 Maximum step size ( 0.075) exceeded in linear search. -- Step size scaled by 0.762 Quartic linear search produced a step of -0.29918. Iteration 1 RMS(Cart)= 0.00882558 RMS(Int)= 0.00028355 Iteration 2 RMS(Cart)= 0.00013822 RMS(Int)= 0.00025221 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00025221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07551 -0.00040 0.00021 0.00000 0.00021 2.07572 R2 2.07006 0.00063 -0.00024 0.00000 -0.00024 2.06982 R3 2.53373 -0.00859 -0.00344 0.00000 -0.00344 2.53029 R4 2.08968 -0.00080 0.00009 0.00000 0.00009 2.08976 R5 2.74710 -0.00274 -0.00074 0.00000 -0.00074 2.74636 R6 2.08091 0.00082 0.00031 0.00000 0.00031 2.08122 R7 2.53842 -0.01029 -0.00330 0.00000 -0.00330 2.53511 R8 2.07327 -0.00010 -0.00045 0.00000 -0.00045 2.07283 R9 2.07267 0.00021 0.00016 0.00000 0.00016 2.07284 A1 2.03162 -0.00193 0.00224 0.00000 0.00276 2.03438 A2 2.12387 0.00228 -0.00250 0.00000 -0.00198 2.12189 A3 2.12613 0.00002 0.00008 0.00000 0.00059 2.12672 A4 2.10039 -0.00005 -0.00062 0.00000 -0.00055 2.09983 A5 2.18650 -0.00098 0.00291 0.00000 0.00297 2.18947 A6 1.99606 0.00111 -0.00283 0.00000 -0.00277 1.99330 A7 2.01617 -0.00237 0.00136 0.00000 0.00171 2.01788 A8 2.15267 0.00473 -0.00322 0.00000 -0.00287 2.14980 A9 2.11398 -0.00241 0.00118 0.00000 0.00153 2.11551 A10 2.12349 0.00051 -0.00187 0.00000 -0.00138 2.12211 A11 2.13449 0.00105 0.00075 0.00000 0.00124 2.13573 A12 2.02245 -0.00107 0.00165 0.00000 0.00215 2.02460 D1 3.07017 0.00464 0.01960 0.00000 0.01960 3.08977 D2 -0.04686 0.00029 0.03402 0.00000 0.03402 -0.01284 D3 -0.00902 -0.00254 -0.02082 0.00000 -0.02081 -0.02983 D4 -2.70327 0.00189 -0.02154 0.00000 -0.02155 -2.72482 D5 0.40931 -0.00017 0.01015 0.00000 0.01015 0.41946 D6 0.46159 -0.00222 -0.00794 0.00000 -0.00793 0.45366 D7 -3.10363 0.00139 0.01145 0.00000 0.01144 -3.09219 D8 0.12095 -0.00600 -0.02835 0.00000 -0.02834 0.09262 D9 0.00739 -0.00078 0.04486 0.00000 0.04486 0.05225 Item Value Threshold Converged? Maximum Force 0.010287 0.000450 NO RMS Force 0.003223 0.000300 NO Maximum Displacement 0.027966 0.001800 NO RMS Displacement 0.008852 0.001200 NO Predicted change in Energy=-1.879437D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.550335 0.957582 0.235707 2 1 0 -3.966045 1.881632 0.341869 3 1 0 -5.630750 1.074291 0.098706 4 6 0 -3.971903 -0.248498 0.295938 5 1 0 -4.586449 -1.165879 0.235432 6 6 0 -2.552088 -0.493798 0.485842 7 1 0 -2.182606 -1.462937 0.115455 8 6 0 -1.727320 0.385970 1.073596 9 1 0 -0.651101 0.193641 1.162678 10 1 0 -2.088592 1.317005 1.527294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098424 0.000000 3 H 1.095302 1.866058 0.000000 4 C 1.338970 2.130633 2.130832 0.000000 5 H 2.123768 3.111841 2.475403 1.105856 0.000000 6 C 2.482350 2.768153 3.476627 1.453310 2.157087 7 H 3.388143 3.797112 4.281063 2.170027 2.425097 8 C 2.999703 2.790040 4.081785 2.458750 3.359371 9 H 4.080062 3.809448 5.167638 3.460411 4.265564 10 H 2.803134 2.291041 3.827095 2.741148 3.751388 6 7 8 9 10 6 C 0.000000 7 H 1.101332 0.000000 8 C 1.341524 2.131613 0.000000 9 H 2.131767 2.487254 1.096892 0.000000 10 H 2.139733 3.119327 1.096898 1.860449 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 1.505356 -0.501262 -0.071366 2 1 0 1.094821 -1.488372 -0.323575 3 1 0 2.589793 -0.443744 0.071371 4 6 0 0.715270 0.569454 0.077538 5 1 0 1.145088 1.542583 0.379516 6 6 0 -0.729257 0.579693 -0.081670 7 1 0 -1.174092 1.556305 -0.329224 8 6 0 -1.491359 -0.514980 0.061789 9 1 0 -2.574509 -0.487418 -0.109087 10 1 0 -1.081159 -1.476778 0.393253 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5385179 5.8948515 4.6466972 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 56.8625422892 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= 5.039465 Diff= 0.703D+00 RMSDP= 0.302D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.604921 Diff=-0.343D+01 RMSDP= 0.728D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.368867 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.111D-02 DiagD=F ESCF= 1.339617 Diff=-0.293D-01 RMSDP= 0.211D-03. It= 5 PL= 0.476D-03 DiagD=F ESCF= 1.347513 Diff= 0.790D-02 RMSDP= 0.875D-04. It= 6 PL= 0.206D-03 DiagD=F ESCF= 1.347489 Diff=-0.233D-04 RMSDP= 0.697D-04. It= 7 PL= 0.182D-04 DiagD=F ESCF= 1.347479 Diff=-0.101D-04 RMSDP= 0.629D-05. It= 8 PL= 0.821D-05 DiagD=F ESCF= 1.347483 Diff= 0.408D-05 RMSDP= 0.341D-05. It= 9 PL= 0.386D-05 DiagD=F ESCF= 1.347483 Diff=-0.304D-07 RMSDP= 0.365D-05. It= 10 PL= 0.452D-06 DiagD=F ESCF= 1.347483 Diff=-0.240D-07 RMSDP= 0.371D-06. It= 11 PL= 0.203D-06 DiagD=F ESCF= 1.347483 Diff= 0.101D-07 RMSDP= 0.215D-06. 3-point extrapolation. It= 12 PL= 0.121D-06 DiagD=F ESCF= 1.347483 Diff=-0.117D-09 RMSDP= 0.247D-06. It= 13 PL= 0.891D-06 DiagD=F ESCF= 1.347483 Diff=-0.210D-08 RMSDP= 0.790D-06. It= 14 PL= 0.419D-06 DiagD=F ESCF= 1.347483 Diff= 0.286D-08 RMSDP= 0.460D-06. It= 15 PL= 0.220D-06 DiagD=F ESCF= 1.347483 Diff=-0.544D-09 RMSDP= 0.583D-06. It= 16 PL= 0.310D-07 DiagD=F ESCF= 1.347483 Diff=-0.573D-09 RMSDP= 0.299D-07. Energy= 0.049520069378 NIter= 17. Dipole moment= -0.007352 -0.011337 0.028646 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006455966 -0.006808689 0.002301002 2 1 -0.001883974 0.000954891 -0.001841396 3 1 -0.000513492 0.001145076 -0.000558259 4 6 -0.003126549 -0.000667000 0.003889891 5 1 0.000080762 0.000809644 -0.002468421 6 6 0.000954709 0.012041133 0.002885452 7 1 0.000441503 -0.000071218 -0.001403679 8 6 -0.003768099 -0.009524717 -0.002020354 9 1 0.000138202 0.000487329 0.001211097 10 1 0.001220972 0.001633550 -0.001995333 ------------------------------------------------------------------- Cartesian Forces: Max 0.012041133 RMS 0.003698822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007565177 RMS 0.002632393 Search for a local minimum. Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3828007E-05 0.1785660E-04 0.2143749 Update second derivatives using D2CorL and points 12 13 RFO step: Lambda= 5.63544902D-04. Quartic linear search produced a step of 0.31194. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.240 Iteration 1 RMS(Cart)= 0.02470017 RMS(Int)= 0.00061923 Iteration 2 RMS(Cart)= 0.00065851 RMS(Int)= 0.00034884 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00034884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07572 -0.00038 0.00007 -0.00017 -0.00011 2.07561 R2 2.06982 0.00070 -0.00007 0.00063 0.00056 2.07038 R3 2.53029 -0.00599 -0.00107 0.00433 0.00325 2.53354 R4 2.08976 -0.00058 0.00003 0.00033 0.00036 2.09012 R5 2.74636 -0.00193 -0.00023 0.00198 0.00175 2.74811 R6 2.08122 0.00068 0.00010 -0.00005 0.00005 2.08126 R7 2.53511 -0.00757 -0.00103 0.00397 0.00294 2.53805 R8 2.07283 0.00015 -0.00014 0.00103 0.00089 2.07371 R9 2.07284 0.00016 0.00005 -0.00009 -0.00004 2.07279 A1 2.03438 -0.00230 0.00086 -0.00724 -0.00658 2.02780 A2 2.12189 0.00246 -0.00062 0.00675 0.00593 2.12782 A3 2.12672 -0.00008 0.00019 0.00082 0.00081 2.12753 A4 2.09983 0.00010 -0.00017 0.00161 0.00043 2.10027 A5 2.18947 -0.00139 0.00093 -0.00318 -0.00326 2.18621 A6 1.99330 0.00141 -0.00086 0.00435 0.00249 1.99578 A7 2.01788 -0.00268 0.00053 -0.00594 -0.00577 2.01210 A8 2.14980 0.00528 -0.00090 0.01046 0.00920 2.15900 A9 2.11551 -0.00259 0.00048 -0.00461 -0.00450 2.11100 A10 2.12211 0.00075 -0.00043 0.00517 0.00456 2.12666 A11 2.13573 0.00078 0.00039 0.00033 0.00053 2.13626 A12 2.02460 -0.00134 0.00067 -0.00489 -0.00441 2.02019 D1 3.08977 0.00352 0.00611 0.05145 0.05753 -3.13588 D2 -0.01284 -0.00071 0.01061 -0.04107 -0.03042 -0.04327 D3 -0.02983 -0.00092 -0.00649 0.03309 0.02660 -0.00323 D4 -2.72482 0.00209 -0.00672 0.02027 0.01355 -2.71127 D5 0.41946 -0.00066 0.00317 0.05723 0.06039 0.47985 D6 0.45366 -0.00190 -0.00247 -0.06726 -0.06973 0.38393 D7 -3.09219 0.00074 0.00357 -0.05733 -0.05376 3.13724 D8 0.09262 -0.00470 -0.00884 -0.07500 -0.08384 0.00878 D9 0.05225 -0.00216 0.01399 -0.01836 -0.00437 0.04787 Item Value Threshold Converged? Maximum Force 0.007565 0.000450 NO RMS Force 0.002632 0.000300 NO Maximum Displacement 0.053613 0.001800 NO RMS Displacement 0.024628 0.001200 NO Predicted change in Energy=-6.686631D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561628 0.955584 0.248362 2 1 0 -3.986239 1.886470 0.342103 3 1 0 -5.638762 1.067660 0.082364 4 6 0 -3.977842 -0.249038 0.322741 5 1 0 -4.581795 -1.169847 0.219381 6 6 0 -2.550932 -0.482245 0.478776 7 1 0 -2.190047 -1.454903 0.109066 8 6 0 -1.715957 0.381415 1.079416 9 1 0 -0.643767 0.172503 1.184129 10 1 0 -2.060221 1.331411 1.506178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098366 0.000000 3 H 1.095598 1.862457 0.000000 4 C 1.340691 2.135612 2.133104 0.000000 5 H 2.125724 3.116219 2.478386 1.106044 0.000000 6 C 2.482607 2.773011 3.477649 1.454236 2.159742 7 H 3.384413 3.800709 4.272900 2.167021 2.411200 8 C 3.019630 2.821879 4.105295 2.467012 3.370326 9 H 4.103476 3.849521 5.192800 3.469257 4.270914 10 H 2.824957 2.317910 3.860410 2.752383 3.777628 6 7 8 9 10 6 C 0.000000 7 H 1.101357 0.000000 8 C 1.343079 2.130353 0.000000 9 H 2.136235 2.489014 1.097361 0.000000 10 H 2.141425 3.119667 1.096876 1.858260 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 1.512233 -0.501678 -0.067137 2 1 0 1.111666 -1.490494 -0.328284 3 1 0 2.600066 -0.434864 0.044615 4 6 0 0.716486 0.564959 0.095726 5 1 0 1.148424 1.550017 0.353454 6 6 0 -0.725200 0.573716 -0.094716 7 1 0 -1.161697 1.555343 -0.337340 8 6 0 -1.504520 -0.508495 0.064464 9 1 0 -2.591060 -0.466446 -0.083407 10 1 0 -1.101395 -1.484572 0.360942 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6859640 5.8341580 4.6180281 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 56.7716282788 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= 5.041389 Diff= 0.705D+00 RMSDP= 0.302D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.598854 Diff=-0.344D+01 RMSDP= 0.730D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 1.361522 Diff=-0.237D+00 RMSDP= 0.302D-02. It= 4 PL= 0.113D-02 DiagD=F ESCF= 1.331905 Diff=-0.296D-01 RMSDP= 0.226D-03. It= 5 PL= 0.489D-03 DiagD=F ESCF= 1.339856 Diff= 0.795D-02 RMSDP= 0.973D-04. It= 6 PL= 0.214D-03 DiagD=F ESCF= 1.339827 Diff=-0.285D-04 RMSDP= 0.794D-04. It= 7 PL= 0.232D-04 DiagD=F ESCF= 1.339814 Diff=-0.131D-04 RMSDP= 0.744D-05. It= 8 PL= 0.111D-04 DiagD=F ESCF= 1.339819 Diff= 0.518D-05 RMSDP= 0.401D-05. 3-point extrapolation. It= 9 PL= 0.555D-05 DiagD=F ESCF= 1.339819 Diff=-0.440D-07 RMSDP= 0.450D-05. It= 10 PL= 0.509D-04 DiagD=F ESCF= 1.339818 Diff=-0.106D-05 RMSDP= 0.179D-04. It= 11 PL= 0.245D-04 DiagD=F ESCF= 1.339820 Diff= 0.142D-05 RMSDP= 0.984D-05. It= 12 PL= 0.125D-04 DiagD=F ESCF= 1.339819 Diff=-0.264D-06 RMSDP= 0.115D-04. It= 13 PL= 0.158D-05 DiagD=F ESCF= 1.339819 Diff=-0.239D-06 RMSDP= 0.518D-06. It= 14 PL= 0.817D-06 DiagD=F ESCF= 1.339819 Diff= 0.121D-06 RMSDP= 0.290D-06. 3-point extrapolation. It= 15 PL= 0.437D-06 DiagD=F ESCF= 1.339819 Diff=-0.225D-09 RMSDP= 0.358D-06. It= 16 PL= 0.273D-05 DiagD=F ESCF= 1.339819 Diff=-0.181D-08 RMSDP= 0.819D-06. It= 17 PL= 0.122D-05 DiagD=F ESCF= 1.339819 Diff= 0.256D-08 RMSDP= 0.464D-06. It= 18 PL= 0.673D-06 DiagD=F ESCF= 1.339819 Diff=-0.579D-09 RMSDP= 0.594D-06. It= 19 PL= 0.568D-07 DiagD=F ESCF= 1.339819 Diff=-0.615D-09 RMSDP= 0.139D-07. Energy= 0.049238410632 NIter= 20. Dipole moment= -0.003050 -0.003601 0.003305 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006876328 -0.008550493 0.001394120 2 1 -0.001449196 0.000379448 -0.000637799 3 1 -0.000642083 0.000738272 0.000861395 4 6 -0.001263114 0.003639578 -0.004421942 5 1 0.000087107 0.001105868 0.000402919 6 6 0.001016540 0.010523834 0.010122805 7 1 0.000666351 -0.000084964 -0.001774725 8 6 -0.005631489 -0.008862013 -0.005676658 9 1 -0.000311139 0.000371063 0.000304898 10 1 0.000650696 0.000739406 -0.000575014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010523834 RMS 0.004181049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010933983 RMS 0.002925305 Search for a local minimum. Step number 14 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7715877E-03 0.1596001E-02 0.4834506 Update second derivatives using D2CorL and points 13 14 Trust test= 4.21D-01 RLast= 1.55D-01 DXMaxT set to 7.50D-02 RFO step: Lambda= 2.86420435D-04. Quartic linear search produced a step of -0.20705. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.253 Iteration 1 RMS(Cart)= 0.03019051 RMS(Int)= 0.00066252 Iteration 2 RMS(Cart)= 0.00077035 RMS(Int)= 0.00007689 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00007689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07561 -0.00049 0.00002 0.00000 0.00002 2.07563 R2 2.07038 0.00058 -0.00012 0.00077 0.00065 2.07103 R3 2.53354 -0.00885 -0.00067 -0.00152 -0.00220 2.53134 R4 2.09012 -0.00101 -0.00007 0.00019 0.00011 2.09023 R5 2.74811 -0.00371 -0.00036 0.00012 -0.00025 2.74786 R6 2.08126 0.00089 -0.00001 0.00065 0.00064 2.08190 R7 2.53805 -0.01093 -0.00061 -0.00225 -0.00285 2.53520 R8 2.07371 -0.00035 -0.00018 0.00066 0.00048 2.07419 R9 2.07279 0.00021 0.00001 0.00030 0.00030 2.07310 A1 2.02780 -0.00151 0.00136 -0.00614 -0.00476 2.02304 A2 2.12782 0.00159 -0.00123 0.00566 0.00446 2.13228 A3 2.12753 -0.00007 -0.00017 0.00039 0.00024 2.12778 A4 2.10027 0.00006 -0.00009 0.00036 0.00003 2.10030 A5 2.18621 -0.00117 0.00068 -0.00086 -0.00042 2.18579 A6 1.99578 0.00118 -0.00051 0.00204 0.00129 1.99707 A7 2.01210 -0.00147 0.00120 -0.00540 -0.00417 2.00794 A8 2.15900 0.00320 -0.00191 0.00949 0.00762 2.16662 A9 2.11100 -0.00162 0.00093 -0.00391 -0.00294 2.10806 A10 2.12666 0.00019 -0.00094 0.00282 0.00189 2.12856 A11 2.13626 0.00055 -0.00011 0.00142 0.00133 2.13759 A12 2.02019 -0.00070 0.00091 -0.00425 -0.00332 2.01686 D1 -3.13588 -0.00059 -0.01191 0.03446 0.02257 -3.11332 D2 -0.04327 0.00132 0.00630 0.07500 0.08129 0.03802 D3 -0.00323 0.00166 -0.00551 0.02173 0.01622 0.01299 D4 -2.71127 0.00000 -0.00281 -0.01996 -0.02278 -2.73405 D5 0.47985 -0.00228 -0.01250 -0.02380 -0.03630 0.44355 D6 0.38393 0.00180 0.01444 0.01840 0.03285 0.41678 D7 3.13724 0.00108 0.01113 -0.04313 -0.03201 3.10523 D8 0.00878 -0.00166 0.01736 -0.04154 -0.02418 -0.01541 D9 0.04787 -0.00135 0.00091 -0.04716 -0.04626 0.00162 Item Value Threshold Converged? Maximum Force 0.010934 0.000450 NO RMS Force 0.002925 0.000300 NO Maximum Displacement 0.100418 0.001800 NO RMS Displacement 0.030248 0.001200 NO Predicted change in Energy=-3.711338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561932 0.954140 0.250303 2 1 0 -3.987544 1.888543 0.308613 3 1 0 -5.646206 1.064866 0.135502 4 6 0 -3.974179 -0.248571 0.298971 5 1 0 -4.579431 -1.170172 0.210741 6 6 0 -2.549489 -0.479558 0.475956 7 1 0 -2.184310 -1.449516 0.102384 8 6 0 -1.716894 0.380424 1.081780 9 1 0 -0.652429 0.154719 1.225752 10 1 0 -2.054776 1.344135 1.482514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098377 0.000000 3 H 1.095942 1.859992 0.000000 4 C 1.339528 2.137177 2.132490 0.000000 5 H 2.124752 3.116993 2.477714 1.106103 0.000000 6 C 2.481197 2.775592 3.477184 1.454105 2.160545 7 H 3.384158 3.799582 4.278777 2.164381 2.413789 8 C 3.019064 2.833384 4.099194 2.470579 3.370041 9 H 4.107894 3.869145 5.191803 3.472116 4.266958 10 H 2.820687 2.325944 3.845881 2.760723 3.783256 6 7 8 9 10 6 C 0.000000 7 H 1.101694 0.000000 8 C 1.341568 2.127528 0.000000 9 H 2.136197 2.486400 1.097614 0.000000 10 H 2.140970 3.118657 1.097037 1.856668 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 -1.511603 -0.501159 0.061903 2 1 0 -1.121330 -1.482700 0.363060 3 1 0 -2.593791 -0.445854 -0.102104 4 6 0 -0.718263 0.568757 -0.080326 5 1 0 -1.147385 1.549374 -0.359087 6 6 0 0.725544 0.571494 0.092400 7 1 0 1.164346 1.552385 0.335370 8 6 0 1.504754 -0.509084 -0.065682 9 1 0 2.596023 -0.459044 0.041024 10 1 0 1.099543 -1.494206 -0.328033 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7012937 5.8341674 4.6156601 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 56.7770430840 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= 0.979D+00 DiagD=T ESCF= 64.509633 Diff= 0.602D+02 RMSDP= 0.302D+00. It= 2 PL= 0.292D+00 DiagD=T ESCF= 8.299066 Diff=-0.562D+02 RMSDP= 0.442D-01. It= 3 PL= 0.137D+00 DiagD=T ESCF= 2.479170 Diff=-0.582D+01 RMSDP= 0.330D-01. It= 4 PL= 0.138D-01 DiagD=T ESCF= 0.250377 Diff=-0.223D+01 RMSDP= 0.408D-02. It= 5 PL= 0.444D-02 DiagD=F ESCF= 1.339676 Diff= 0.109D+01 RMSDP= 0.114D-02. It= 6 PL= 0.149D-02 DiagD=F ESCF= 1.335888 Diff=-0.379D-02 RMSDP= 0.790D-03. It= 7 PL= 0.133D-03 DiagD=F ESCF= 1.334584 Diff=-0.130D-02 RMSDP= 0.126D-03. It= 8 PL= 0.662D-04 DiagD=F ESCF= 1.334976 Diff= 0.392D-03 RMSDP= 0.708D-04. 3-point extrapolation. It= 9 PL= 0.349D-04 DiagD=F ESCF= 1.334963 Diff=-0.131D-04 RMSDP= 0.830D-04. It= 10 PL= 0.259D-03 DiagD=F ESCF= 1.334782 Diff=-0.182D-03 RMSDP= 0.250D-03. It= 11 PL= 0.119D-03 DiagD=F ESCF= 1.335031 Diff= 0.250D-03 RMSDP= 0.139D-03. It= 12 PL= 0.641D-04 DiagD=F ESCF= 1.334981 Diff=-0.504D-04 RMSDP= 0.173D-03. It= 13 PL= 0.744D-05 DiagD=F ESCF= 1.334930 Diff=-0.508D-04 RMSDP= 0.358D-05. It= 14 PL= 0.425D-05 DiagD=F ESCF= 1.334957 Diff= 0.271D-04 RMSDP= 0.236D-05. It= 15 PL= 0.218D-05 DiagD=F ESCF= 1.334957 Diff=-0.148D-07 RMSDP= 0.275D-05. It= 16 PL= 0.250D-06 DiagD=F ESCF= 1.334957 Diff=-0.135D-07 RMSDP= 0.154D-06. It= 17 PL= 0.123D-06 DiagD=F ESCF= 1.334957 Diff= 0.651D-08 RMSDP= 0.916D-07. Energy= 0.049059726609 NIter= 18. Dipole moment= 0.003735 -0.007016 -0.013280 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005673533 -0.006892602 -0.000418291 2 1 -0.001245106 0.000135851 0.000570253 3 1 -0.000432152 0.000598043 -0.000389367 4 6 -0.000840844 0.003521557 0.000595220 5 1 0.000390881 0.001050917 -0.000171241 6 6 0.000948050 0.008699995 0.005295363 7 1 0.000625266 -0.000683060 -0.000707221 8 6 -0.005233601 -0.007411324 -0.004119779 9 1 -0.000288094 0.000541159 -0.000577264 10 1 0.000402067 0.000439464 -0.000077673 ------------------------------------------------------------------- Cartesian Forces: Max 0.008699995 RMS 0.003180981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009455730 RMS 0.002430068 Search for a local minimum. Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3851933E-03 0.5567476E-03 0.6918633 Update second derivatives using D2CorL and points 14 15 Trust test= 4.81D-01 RLast= 1.19D-01 DXMaxT set to 7.50D-02 RFO step: Lambda= 1.01687836D-04. Quartic linear search produced a step of -0.15614. Iteration 1 RMS(Cart)= 0.04121792 RMS(Int)= 0.00103915 Iteration 2 RMS(Cart)= 0.00130549 RMS(Int)= 0.00006750 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00006750 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07563 -0.00051 0.00000 -0.00004 -0.00004 2.07559 R2 2.07103 0.00053 -0.00010 0.00218 0.00208 2.07311 R3 2.53134 -0.00727 0.00034 -0.01499 -0.01465 2.51669 R4 2.09023 -0.00108 -0.00002 -0.00071 -0.00073 2.08951 R5 2.74786 -0.00375 0.00004 -0.00545 -0.00541 2.74245 R6 2.08190 0.00105 -0.00010 0.00352 0.00342 2.08532 R7 2.53520 -0.00946 0.00045 -0.01895 -0.01851 2.51669 R8 2.07419 -0.00047 -0.00007 0.00023 0.00016 2.07435 R9 2.07310 0.00023 -0.00005 0.00153 0.00149 2.07459 A1 2.02304 -0.00113 0.00074 -0.01226 -0.01152 2.01152 A2 2.13228 0.00112 -0.00070 0.01131 0.01060 2.14288 A3 2.12778 0.00000 -0.00004 0.00103 0.00098 2.12876 A4 2.10030 0.00014 0.00000 -0.00110 -0.00109 2.09920 A5 2.18579 -0.00083 0.00007 0.00100 0.00108 2.18686 A6 1.99707 0.00071 -0.00020 0.00019 0.00001 1.99707 A7 2.00794 -0.00063 0.00065 -0.00986 -0.00941 1.99852 A8 2.16662 0.00174 -0.00119 0.01989 0.01850 2.18512 A9 2.10806 -0.00105 0.00046 -0.00877 -0.00852 2.09954 A10 2.12856 -0.00004 -0.00030 0.00270 0.00235 2.13091 A11 2.13759 0.00049 -0.00021 0.00540 0.00514 2.14273 A12 2.01686 -0.00042 0.00052 -0.00778 -0.00731 2.00955 D1 -3.11332 0.00034 -0.00352 -0.01699 -0.02051 -3.13383 D2 0.03802 -0.00156 -0.01269 -0.02833 -0.04101 -0.00300 D3 0.01299 -0.00060 -0.00253 -0.01081 -0.01334 -0.00035 D4 -2.73405 0.00109 0.00356 -0.02597 -0.02241 -2.75646 D5 0.44355 -0.00097 0.00567 -0.06586 -0.06020 0.38335 D6 0.41678 -0.00071 -0.00513 -0.03672 -0.04185 0.37493 D7 3.10523 0.00169 0.00500 0.03728 0.04227 -3.13568 D8 -0.01541 -0.00060 0.00378 0.01831 0.02209 0.00668 D9 0.00162 -0.00049 0.00722 -0.00481 0.00242 0.00403 Item Value Threshold Converged? Maximum Force 0.009456 0.000450 NO RMS Force 0.002430 0.000300 NO Maximum Displacement 0.131088 0.001800 NO RMS Displacement 0.041471 0.001200 NO Predicted change in Energy=-2.870798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.562450 0.947721 0.258482 2 1 0 -4.006487 1.887405 0.377982 3 1 0 -5.640879 1.059993 0.091477 4 6 0 -3.976413 -0.247368 0.302628 5 1 0 -4.575435 -1.167234 0.169835 6 6 0 -2.558191 -0.478902 0.505473 7 1 0 -2.197449 -1.456494 0.142292 8 6 0 -1.713799 0.379815 1.074005 9 1 0 -0.646752 0.153537 1.197080 10 1 0 -2.029335 1.360537 1.453262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098354 0.000000 3 H 1.097043 1.854167 0.000000 4 C 1.331776 2.136315 2.127022 0.000000 5 H 2.116851 3.114137 2.470192 1.105719 0.000000 6 C 2.472511 2.777269 3.470238 1.451244 2.157713 7 H 3.374460 3.809177 4.265267 2.156944 2.395673 8 C 3.017020 2.830847 4.104870 2.471397 3.376366 9 H 4.104191 3.868467 5.194740 3.470938 4.270154 10 H 2.831004 2.311481 3.871438 2.774965 3.810438 6 7 8 9 10 6 C 0.000000 7 H 1.103504 0.000000 8 C 1.331774 2.115192 0.000000 9 H 2.128826 2.471728 1.097696 0.000000 10 H 2.135774 3.111683 1.097823 1.853110 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 -1.507443 -0.501987 0.056133 2 1 0 -1.117861 -1.502118 0.289253 3 1 0 -2.596900 -0.438529 -0.055934 4 6 0 -0.721831 0.565466 -0.074197 5 1 0 -1.159239 1.555020 -0.302387 6 6 0 0.722073 0.566814 0.071568 7 1 0 1.157335 1.552871 0.308128 8 6 0 1.507493 -0.501111 -0.055995 9 1 0 2.596295 -0.442734 0.070652 10 1 0 1.118623 -1.499602 -0.294765 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9814865 5.8469967 4.6202913 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 56.9018540354 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= 0.687D+00 DiagD=T ESCF= 5.024930 Diff= 0.689D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.591002 Diff=-0.343D+01 RMSDP= 0.735D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.352387 Diff=-0.239D+00 RMSDP= 0.314D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.321294 Diff=-0.311D-01 RMSDP= 0.350D-03. It= 5 PL= 0.468D-03 DiagD=F ESCF= 1.329355 Diff= 0.806D-02 RMSDP= 0.181D-03. It= 6 PL= 0.203D-03 DiagD=F ESCF= 1.329266 Diff=-0.882D-04 RMSDP= 0.172D-03. It= 7 PL= 0.320D-04 DiagD=F ESCF= 1.329210 Diff=-0.566D-04 RMSDP= 0.238D-04. It= 8 PL= 0.169D-04 DiagD=F ESCF= 1.329230 Diff= 0.200D-04 RMSDP= 0.137D-04. 3-point extrapolation. It= 9 PL= 0.921D-05 DiagD=F ESCF= 1.329229 Diff=-0.483D-06 RMSDP= 0.168D-04. It= 10 PL= 0.579D-04 DiagD=F ESCF= 1.329225 Diff=-0.418D-05 RMSDP= 0.391D-04. It= 11 PL= 0.262D-04 DiagD=F ESCF= 1.329231 Diff= 0.590D-05 RMSDP= 0.225D-04. It= 12 PL= 0.145D-04 DiagD=F ESCF= 1.329230 Diff=-0.131D-05 RMSDP= 0.285D-04. It= 13 PL= 0.120D-05 DiagD=F ESCF= 1.329228 Diff=-0.137D-05 RMSDP= 0.108D-05. It= 14 PL= 0.571D-06 DiagD=F ESCF= 1.329229 Diff= 0.716D-06 RMSDP= 0.626D-06. 3-point extrapolation. It= 15 PL= 0.317D-06 DiagD=F ESCF= 1.329229 Diff=-0.101D-08 RMSDP= 0.780D-06. It= 16 PL= 0.188D-05 DiagD=F ESCF= 1.329229 Diff=-0.767D-08 RMSDP= 0.168D-05. It= 17 PL= 0.849D-06 DiagD=F ESCF= 1.329229 Diff= 0.109D-07 RMSDP= 0.983D-06. It= 18 PL= 0.470D-06 DiagD=F ESCF= 1.329229 Diff=-0.249D-08 RMSDP= 0.131D-05. It= 19 PL= 0.561D-07 DiagD=F ESCF= 1.329229 Diff=-0.288D-08 RMSDP= 0.347D-07. Energy= 0.048849224425 NIter= 20. Dipole moment= -0.000388 -0.010975 0.004741 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877980 0.003407883 -0.000098893 2 1 -0.000417956 0.000014790 -0.000069597 3 1 -0.000412370 0.000382505 0.000087160 4 6 0.001550457 -0.004478299 0.000514848 5 1 0.000111136 0.000352743 -0.000148304 6 6 -0.002793757 -0.001418541 -0.002304132 7 1 0.000278324 -0.001120437 0.000037658 8 6 0.002392302 0.002660203 0.001432632 9 1 -0.000051230 0.000004756 0.000296109 10 1 0.000221074 0.000194397 0.000252519 ------------------------------------------------------------------- Cartesian Forces: Max 0.004478299 RMS 0.001498160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004313979 RMS 0.001142244 Search for a local minimum. Step number 16 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1554445E-03 0.7046869E-03 0.2205866 Update second derivatives using D2CorL and points 15 16 Trust test= 7.33D-01 RLast= 1.09D-01 DXMaxT set to 7.50D-02 RFO step: Lambda= 1.01971207D-05. Quartic linear search produced a step of -0.20783. Iteration 1 RMS(Cart)= 0.03031266 RMS(Int)= 0.00037915 Iteration 2 RMS(Cart)= 0.00048971 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07559 -0.00021 0.00001 -0.00078 -0.00078 2.07481 R2 2.07311 0.00043 -0.00043 0.00127 0.00084 2.07395 R3 2.51669 0.00417 0.00304 0.00294 0.00598 2.52267 R4 2.08951 -0.00034 0.00015 -0.00142 -0.00127 2.08823 R5 2.74245 -0.00005 0.00112 -0.00372 -0.00260 2.73985 R6 2.08532 0.00107 -0.00071 0.00285 0.00214 2.08746 R7 2.51669 0.00431 0.00385 0.00125 0.00509 2.52178 R8 2.07435 -0.00002 -0.00003 -0.00031 -0.00034 2.07400 R9 2.07459 0.00020 -0.00031 0.00056 0.00025 2.07483 A1 2.01152 -0.00049 0.00239 -0.00481 -0.00242 2.00911 A2 2.14288 0.00027 -0.00220 0.00383 0.00163 2.14451 A3 2.12876 0.00022 -0.00020 0.00100 0.00080 2.12955 A4 2.09920 0.00002 0.00023 0.00001 0.00025 2.09946 A5 2.18686 -0.00030 -0.00022 -0.00234 -0.00255 2.18431 A6 1.99707 0.00027 0.00000 0.00227 0.00228 1.99936 A7 1.99852 0.00005 0.00196 -0.00117 0.00081 1.99934 A8 2.18512 -0.00007 -0.00384 0.00300 -0.00081 2.18431 A9 2.09954 0.00002 0.00177 -0.00183 -0.00003 2.09951 A10 2.13091 -0.00005 -0.00049 0.00008 -0.00040 2.13051 A11 2.14273 0.00035 -0.00107 0.00246 0.00140 2.14413 A12 2.00955 -0.00031 0.00152 -0.00254 -0.00101 2.00854 D1 -3.13383 -0.00012 0.00426 0.00096 0.00522 -3.12861 D2 -0.00300 0.00013 0.00852 -0.00505 0.00347 0.00048 D3 -0.00035 0.00024 0.00277 0.00387 0.00665 0.00630 D4 -2.75646 -0.00045 0.00466 -0.06332 -0.05866 -2.81512 D5 0.38335 0.00028 0.01251 -0.06217 -0.04966 0.33369 D6 0.37493 -0.00021 0.00870 -0.06903 -0.06033 0.31460 D7 -3.13568 -0.00062 -0.00879 -0.00026 -0.00905 3.13846 D8 0.00668 0.00018 -0.00459 0.00049 -0.00410 0.00258 D9 0.00403 0.00015 -0.00050 0.00094 0.00043 0.00447 Item Value Threshold Converged? Maximum Force 0.004314 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.079821 0.001800 NO RMS Displacement 0.030310 0.001200 NO Predicted change in Energy=-4.313439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.561628 0.947500 0.270397 2 1 0 -4.008603 1.884562 0.417223 3 1 0 -5.638859 1.064769 0.096330 4 6 0 -3.974732 -0.251300 0.292707 5 1 0 -4.570964 -1.166926 0.127596 6 6 0 -2.560109 -0.484274 0.508767 7 1 0 -2.202684 -1.476200 0.179293 8 6 0 -1.713830 0.386384 1.062458 9 1 0 -0.650360 0.155403 1.204650 10 1 0 -2.025419 1.379092 1.413095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097944 0.000000 3 H 1.097487 1.852773 0.000000 4 C 1.334941 2.139756 2.130709 0.000000 5 H 2.119263 3.116362 2.474235 1.105046 0.000000 6 C 2.472423 2.778111 3.471072 1.449868 2.157509 7 H 3.383377 3.822653 4.274424 2.157173 2.388948 8 C 3.008682 2.815466 4.098714 2.472010 3.383778 9 H 4.098568 3.858475 5.190418 3.471094 4.275481 10 H 2.815029 2.276024 3.858707 2.777277 3.822894 6 7 8 9 10 6 C 0.000000 7 H 1.104637 0.000000 8 C 1.334469 2.118532 0.000000 9 H 2.130864 2.474509 1.097515 0.000000 10 H 2.139121 3.115507 1.097954 1.852471 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 -1.503602 -0.505536 0.048720 2 1 0 -1.109320 -1.509397 0.254352 3 1 0 -2.594768 -0.445372 -0.052341 4 6 0 -0.721979 0.570716 -0.064481 5 1 0 -1.165669 1.563701 -0.260047 6 6 0 0.722224 0.570734 0.063559 7 1 0 1.165383 1.562789 0.262703 8 6 0 1.503506 -0.505292 -0.048567 9 1 0 2.594538 -0.446590 0.055086 10 1 0 1.108944 -1.508860 -0.255146 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8125692 5.8773479 4.6189859 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 56.8860694432 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= 0.688D+00 DiagD=T ESCF= 5.037547 Diff= 0.701D+00 RMSDP= 0.302D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.588870 Diff=-0.345D+01 RMSDP= 0.733D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.350285 Diff=-0.239D+00 RMSDP= 0.307D-02. It= 4 PL= 0.108D-02 DiagD=F ESCF= 1.319963 Diff=-0.303D-01 RMSDP= 0.283D-03. It= 5 PL= 0.460D-03 DiagD=F ESCF= 1.327998 Diff= 0.804D-02 RMSDP= 0.137D-03. It= 6 PL= 0.198D-03 DiagD=F ESCF= 1.327945 Diff=-0.525D-04 RMSDP= 0.124D-03. It= 7 PL= 0.227D-04 DiagD=F ESCF= 1.327915 Diff=-0.302D-04 RMSDP= 0.157D-04. It= 8 PL= 0.116D-04 DiagD=F ESCF= 1.327926 Diff= 0.110D-04 RMSDP= 0.880D-05. 3-point extrapolation. It= 9 PL= 0.619D-05 DiagD=F ESCF= 1.327926 Diff=-0.201D-06 RMSDP= 0.102D-04. It= 10 PL= 0.484D-04 DiagD=F ESCF= 1.327923 Diff=-0.308D-05 RMSDP= 0.318D-04. It= 11 PL= 0.223D-04 DiagD=F ESCF= 1.327927 Diff= 0.423D-05 RMSDP= 0.180D-04. It= 12 PL= 0.121D-04 DiagD=F ESCF= 1.327926 Diff=-0.841D-06 RMSDP= 0.216D-04. It= 13 PL= 0.137D-05 DiagD=F ESCF= 1.327925 Diff=-0.804D-06 RMSDP= 0.883D-06. It= 14 PL= 0.709D-06 DiagD=F ESCF= 1.327926 Diff= 0.407D-06 RMSDP= 0.500D-06. 3-point extrapolation. It= 15 PL= 0.389D-06 DiagD=F ESCF= 1.327926 Diff=-0.658D-09 RMSDP= 0.639D-06. It= 16 PL= 0.222D-05 DiagD=F ESCF= 1.327926 Diff=-0.392D-08 RMSDP= 0.127D-05. It= 17 PL= 0.981D-06 DiagD=F ESCF= 1.327926 Diff= 0.564D-08 RMSDP= 0.724D-06. It= 18 PL= 0.538D-06 DiagD=F ESCF= 1.327926 Diff=-0.138D-08 RMSDP= 0.929D-06. It= 19 PL= 0.574D-07 DiagD=F ESCF= 1.327926 Diff=-0.147D-08 RMSDP= 0.196D-07. Energy= 0.048801330531 NIter= 20. Dipole moment= -0.000167 -0.012106 0.001441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003045 -0.000275812 -0.000054731 2 1 -0.000177297 -0.000013559 0.000033221 3 1 -0.000031184 0.000053969 0.000028574 4 6 -0.000439545 0.000105069 -0.000196406 5 1 -0.000158373 0.000234162 0.000034791 6 6 0.000024963 -0.000181942 -0.000218112 7 1 0.000252332 -0.000150271 0.000112880 8 6 0.000348314 0.000254258 0.000227952 9 1 0.000011066 -0.000015458 0.000014697 10 1 0.000166680 -0.000010416 0.000017136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000439545 RMS 0.000171991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000823540 RMS 0.000262744 Search for a local minimum. Step number 17 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.9825849E-05 0.1442039E-03 0.6813857E-01 Update second derivatives using D2CorL and points 16 17 Trust test= 1.11D+00 RLast= 9.91D-02 DXMaxT set to 1.06D-01 RFO step: Lambda= 2.90809781D-06. Quartic linear search produced a step of 0.12661. Iteration 1 RMS(Cart)= 0.02248844 RMS(Int)= 0.00021289 Iteration 2 RMS(Cart)= 0.00031064 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07481 -0.00010 -0.00010 -0.00037 -0.00047 2.07434 R2 2.07395 0.00003 0.00011 0.00017 0.00028 2.07423 R3 2.52267 -0.00012 0.00076 -0.00159 -0.00084 2.52184 R4 2.08823 -0.00011 -0.00016 -0.00042 -0.00058 2.08766 R5 2.73985 0.00082 -0.00033 0.00305 0.00272 2.74258 R6 2.08746 0.00018 0.00027 0.00077 0.00104 2.08850 R7 2.52178 0.00059 0.00064 0.00131 0.00195 2.52373 R8 2.07400 0.00002 -0.00004 0.00004 0.00000 2.07400 R9 2.07483 -0.00005 0.00003 -0.00017 -0.00013 2.07470 A1 2.00911 -0.00013 -0.00031 -0.00147 -0.00178 2.00733 A2 2.14451 0.00016 0.00021 0.00168 0.00188 2.14639 A3 2.12955 -0.00002 0.00010 -0.00019 -0.00009 2.12946 A4 2.09946 -0.00048 0.00003 -0.00318 -0.00315 2.09630 A5 2.18431 0.00042 -0.00032 0.00234 0.00202 2.18633 A6 1.99936 0.00006 0.00029 0.00087 0.00116 2.00051 A7 1.99934 0.00003 0.00010 0.00036 0.00046 1.99980 A8 2.18431 0.00043 -0.00010 0.00302 0.00291 2.18722 A9 2.09951 -0.00046 0.00000 -0.00339 -0.00340 2.09611 A10 2.13051 -0.00012 -0.00005 -0.00093 -0.00098 2.12953 A11 2.14413 0.00022 0.00018 0.00187 0.00205 2.14617 A12 2.00854 -0.00011 -0.00013 -0.00094 -0.00107 2.00747 D1 -3.12861 -0.00013 0.00066 -0.00309 -0.00243 -3.13103 D2 0.00048 0.00002 0.00044 -0.00044 0.00000 0.00048 D3 0.00630 0.00005 0.00084 -0.00109 -0.00025 0.00605 D4 -2.81512 -0.00014 -0.00743 -0.03461 -0.04204 -2.85716 D5 0.33369 0.00000 -0.00629 -0.03217 -0.03846 0.29524 D6 0.31460 0.00000 -0.00764 -0.03212 -0.03976 0.27485 D7 3.13846 -0.00009 -0.00115 -0.00180 -0.00295 3.13551 D8 0.00258 -0.00002 -0.00052 -0.00193 -0.00245 0.00013 D9 0.00447 0.00006 0.00006 0.00075 0.00080 0.00527 Item Value Threshold Converged? Maximum Force 0.000824 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.057356 0.001800 NO RMS Displacement 0.022505 0.001200 NO Predicted change in Energy=-8.505388D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.564865 0.946383 0.277305 2 1 0 -4.018682 1.883201 0.447574 3 1 0 -5.640842 1.063158 0.094448 4 6 0 -3.974422 -0.250366 0.284764 5 1 0 -4.568669 -1.162701 0.097781 6 6 0 -2.560723 -0.485889 0.513415 7 1 0 -2.206191 -1.487130 0.208028 8 6 0 -1.709952 0.389316 1.055421 9 1 0 -0.649576 0.151362 1.208779 10 1 0 -2.013269 1.391674 1.385002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097695 0.000000 3 H 1.097633 1.851639 0.000000 4 C 1.334499 2.140227 2.130380 0.000000 5 H 2.116715 3.114861 2.470631 1.104740 0.000000 6 C 2.474618 2.782547 3.473069 1.451308 2.159323 7 H 3.389710 3.834272 4.279451 2.159193 2.387198 8 C 3.011032 2.816275 4.102368 2.476071 3.390885 9 H 4.102339 3.863881 5.194790 3.474160 4.280231 10 H 2.817076 2.267609 3.864289 2.784409 3.835602 6 7 8 9 10 6 C 0.000000 7 H 1.105187 0.000000 8 C 1.335503 2.117872 0.000000 9 H 2.131222 2.471682 1.097514 0.000000 10 H 2.141171 3.116088 1.097883 1.851779 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 1.504438 -0.506520 -0.043016 2 1 0 1.110379 -1.514823 -0.224606 3 1 0 2.596536 -0.444486 0.047949 4 6 0 0.723979 0.571378 0.056519 5 1 0 1.172251 1.566048 0.230105 6 6 0 -0.722903 0.571673 -0.056744 7 1 0 -1.170309 1.567396 -0.229374 8 6 0 -1.505368 -0.506004 0.042889 9 1 0 -2.597398 -0.442360 -0.046322 10 1 0 -1.112339 -1.514935 0.224364 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8130600 5.8698803 4.6063611 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 56.8571268447 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= 0.985D+00 DiagD=T ESCF= 63.027242 Diff= 0.587D+02 RMSDP= 0.302D+00. It= 2 PL= 0.298D+00 DiagD=T ESCF= 7.786369 Diff=-0.552D+02 RMSDP= 0.423D-01. It= 3 PL= 0.137D+00 DiagD=T ESCF= 2.342247 Diff=-0.544D+01 RMSDP= 0.306D-01. It= 4 PL= 0.133D-01 DiagD=T ESCF= 0.361028 Diff=-0.198D+01 RMSDP= 0.379D-02. It= 5 PL= 0.416D-02 DiagD=F ESCF= 1.331377 Diff= 0.970D+00 RMSDP= 0.101D-02. It= 6 PL= 0.136D-02 DiagD=F ESCF= 1.328360 Diff=-0.302D-02 RMSDP= 0.642D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= 1.327476 Diff=-0.885D-03 RMSDP= 0.939D-04. It= 8 PL= 0.639D-04 DiagD=F ESCF= 1.327749 Diff= 0.273D-03 RMSDP= 0.518D-04. 3-point extrapolation. It= 9 PL= 0.304D-04 DiagD=F ESCF= 1.327741 Diff=-0.703D-05 RMSDP= 0.567D-04. It= 10 PL= 0.318D-03 DiagD=F ESCF= 1.327450 Diff=-0.292D-03 RMSDP= 0.287D-03. It= 11 PL= 0.167D-03 DiagD=F ESCF= 1.327835 Diff= 0.386D-03 RMSDP= 0.160D-03. It= 12 PL= 0.787D-04 DiagD=F ESCF= 1.327769 Diff=-0.663D-04 RMSDP= 0.181D-03. It= 13 PL= 0.978D-05 DiagD=F ESCF= 1.327711 Diff=-0.579D-04 RMSDP= 0.111D-04. It= 14 PL= 0.533D-05 DiagD=F ESCF= 1.327738 Diff= 0.271D-04 RMSDP= 0.653D-05. 3-point extrapolation. It= 15 PL= 0.285D-05 DiagD=F ESCF= 1.327738 Diff=-0.111D-06 RMSDP= 0.803D-05. It= 16 PL= 0.186D-04 DiagD=F ESCF= 1.327737 Diff=-0.925D-06 RMSDP= 0.189D-04. It= 17 PL= 0.811D-05 DiagD=F ESCF= 1.327739 Diff= 0.131D-05 RMSDP= 0.106D-04. It= 18 PL= 0.466D-05 DiagD=F ESCF= 1.327738 Diff=-0.293D-06 RMSDP= 0.137D-04. It= 19 PL= 0.296D-06 DiagD=F ESCF= 1.327738 Diff=-0.315D-06 RMSDP= 0.147D-06. It= 20 PL= 0.123D-06 DiagD=F ESCF= 1.327738 Diff= 0.175D-06 RMSDP= 0.919D-07. Energy= 0.048794437868 NIter= 21. Dipole moment= 0.000013 -0.012661 0.000731 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249354 0.000336243 0.000036922 2 1 0.000020897 0.000070580 0.000015969 3 1 -0.000004057 -0.000012995 -0.000018148 4 6 0.001392333 -0.000300841 0.000108823 5 1 -0.000004652 -0.000120979 -0.000001224 6 6 -0.000345245 0.000516024 0.000331798 7 1 -0.000033923 0.000211774 0.000026447 8 6 -0.000821995 -0.000584075 -0.000361128 9 1 0.000023090 -0.000041738 -0.000065310 10 1 0.000022907 -0.000073994 -0.000074149 ------------------------------------------------------------------- Cartesian Forces: Max 0.001392333 RMS 0.000362672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001156119 RMS 0.000318192 Search for a local minimum. Step number 18 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3095126E-05 0.1224273E-03 0.2528133E-01 Update second derivatives using D2CorL and points 17 18 Trust test= 8.10D-01 RLast= 7.01D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.18169606D-06. Quartic linear search produced a step of -0.15834. Iteration 1 RMS(Cart)= 0.01273588 RMS(Int)= 0.00006858 Iteration 2 RMS(Cart)= 0.00010752 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07434 0.00007 0.00007 -0.00003 0.00004 2.07438 R2 2.07423 0.00001 -0.00004 0.00021 0.00016 2.07439 R3 2.52184 0.00046 0.00013 0.00154 0.00167 2.52351 R4 2.08766 0.00010 0.00009 0.00001 0.00010 2.08775 R5 2.74258 -0.00115 -0.00043 -0.00133 -0.00176 2.74082 R6 2.08850 -0.00021 -0.00016 0.00016 0.00000 2.08850 R7 2.52373 -0.00116 -0.00031 -0.00127 -0.00158 2.52215 R8 2.07400 0.00002 0.00000 0.00012 0.00012 2.07412 R9 2.07470 -0.00010 0.00002 -0.00022 -0.00020 2.07449 A1 2.00733 0.00000 0.00028 -0.00121 -0.00093 2.00640 A2 2.14639 0.00003 -0.00030 0.00138 0.00108 2.14747 A3 2.12946 -0.00003 0.00001 -0.00016 -0.00015 2.12931 A4 2.09630 0.00000 0.00050 -0.00165 -0.00115 2.09515 A5 2.18633 0.00013 -0.00032 0.00180 0.00148 2.18781 A6 2.00051 -0.00013 -0.00018 -0.00013 -0.00032 2.00020 A7 1.99980 0.00006 -0.00007 0.00014 0.00007 1.99986 A8 2.18722 -0.00006 -0.00046 0.00185 0.00139 2.18861 A9 2.09611 0.00000 0.00054 -0.00199 -0.00145 2.09466 A10 2.12953 -0.00007 0.00016 -0.00077 -0.00061 2.12892 A11 2.14617 0.00002 -0.00032 0.00135 0.00102 2.14720 A12 2.00747 0.00005 0.00017 -0.00057 -0.00040 2.00706 D1 -3.13103 0.00001 0.00038 -0.00135 -0.00096 -3.13200 D2 0.00048 -0.00002 0.00000 0.00055 0.00055 0.00103 D3 0.00605 -0.00003 0.00004 -0.00102 -0.00098 0.00507 D4 -2.85716 0.00004 0.00666 -0.02931 -0.02265 -2.87981 D5 0.29524 -0.00012 0.00609 -0.02948 -0.02339 0.27184 D6 0.27485 0.00000 0.00630 -0.02751 -0.02121 0.25363 D7 3.13551 0.00013 0.00047 0.00048 0.00095 3.13646 D8 0.00013 -0.00008 0.00039 -0.00042 -0.00003 0.00010 D9 0.00527 -0.00004 -0.00013 0.00029 0.00016 0.00543 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.033598 0.001800 NO RMS Displacement 0.012742 0.001200 NO Predicted change in Energy=-3.522978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566162 0.946378 0.281734 2 1 0 -4.024170 1.883133 0.465353 3 1 0 -5.641187 1.062670 0.092568 4 6 0 -3.972839 -0.249957 0.280923 5 1 0 -4.565075 -1.160950 0.081143 6 6 0 -2.561595 -0.486937 0.517195 7 1 0 -2.208903 -1.492563 0.224348 8 6 0 -1.709151 0.390254 1.051240 9 1 0 -0.650143 0.149169 1.209520 10 1 0 -2.007966 1.397811 1.368492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097717 0.000000 3 H 1.097719 1.851182 0.000000 4 C 1.335384 2.141663 2.131162 0.000000 5 H 2.116854 3.115548 2.470352 1.104792 0.000000 6 C 2.475505 2.785506 3.473540 1.450377 2.158325 7 H 3.392403 3.840391 4.281024 2.158412 2.383699 8 C 3.010635 2.816250 4.102695 2.475387 3.391699 9 H 4.102626 3.865808 5.195440 3.473025 4.279759 10 H 2.815885 2.261919 3.865308 2.785440 3.839705 6 7 8 9 10 6 C 0.000000 7 H 1.105185 0.000000 8 C 1.334664 2.116247 0.000000 9 H 2.130163 2.468923 1.097576 0.000000 10 H 2.140909 3.115077 1.097775 1.851503 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 1.504941 -0.506551 -0.039604 2 1 0 1.112230 -1.517823 -0.207199 3 1 0 2.597530 -0.441989 0.044474 4 6 0 0.723178 0.572213 0.051850 5 1 0 1.172288 1.568778 0.212237 6 6 0 -0.723460 0.571500 -0.052226 7 1 0 -1.173475 1.568297 -0.211337 8 6 0 -1.504651 -0.506753 0.039644 9 1 0 -2.597172 -0.441771 -0.043118 10 1 0 -1.111449 -1.517944 0.206961 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8169195 5.8731940 4.6043770 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 56.8610610185 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= 0.688D+00 DiagD=T ESCF= 5.020777 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.585338 Diff=-0.344D+01 RMSDP= 0.728D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349158 Diff=-0.236D+00 RMSDP= 0.300D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319742 Diff=-0.294D-01 RMSDP= 0.221D-03. It= 5 PL= 0.465D-03 DiagD=F ESCF= 1.327681 Diff= 0.794D-02 RMSDP= 0.942D-04. It= 6 PL= 0.200D-03 DiagD=F ESCF= 1.327654 Diff=-0.266D-04 RMSDP= 0.767D-04. It= 7 PL= 0.176D-04 DiagD=F ESCF= 1.327642 Diff=-0.121D-04 RMSDP= 0.753D-05. It= 8 PL= 0.799D-05 DiagD=F ESCF= 1.327647 Diff= 0.477D-05 RMSDP= 0.409D-05. 3-point extrapolation. It= 9 PL= 0.374D-05 DiagD=F ESCF= 1.327647 Diff=-0.441D-07 RMSDP= 0.438D-05. It= 10 PL= 0.506D-04 DiagD=F ESCF= 1.327644 Diff=-0.288D-05 RMSDP= 0.277D-04. It= 11 PL= 0.249D-04 DiagD=F ESCF= 1.327648 Diff= 0.376D-05 RMSDP= 0.154D-04. It= 12 PL= 0.125D-04 DiagD=F ESCF= 1.327647 Diff=-0.619D-06 RMSDP= 0.170D-04. It= 13 PL= 0.128D-05 DiagD=F ESCF= 1.327647 Diff=-0.517D-06 RMSDP= 0.125D-05. It= 14 PL= 0.675D-06 DiagD=F ESCF= 1.327647 Diff= 0.235D-06 RMSDP= 0.707D-06. 3-point extrapolation. It= 15 PL= 0.380D-06 DiagD=F ESCF= 1.327647 Diff=-0.131D-08 RMSDP= 0.913D-06. It= 16 PL= 0.216D-05 DiagD=F ESCF= 1.327647 Diff=-0.722D-08 RMSDP= 0.175D-05. It= 17 PL= 0.934D-06 DiagD=F ESCF= 1.327647 Diff= 0.104D-07 RMSDP= 0.998D-06. It= 18 PL= 0.530D-06 DiagD=F ESCF= 1.327647 Diff=-0.260D-08 RMSDP= 0.133D-05. It= 19 PL= 0.388D-07 DiagD=F ESCF= 1.327647 Diff=-0.292D-08 RMSDP= 0.118D-07. Energy= 0.048791084334 NIter= 20. Dipole moment= 0.000056 -0.013371 0.000643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222708 -0.000590886 -0.000001023 2 1 0.000084800 -0.000053245 0.000016928 3 1 0.000061749 -0.000096649 -0.000007353 4 6 0.000111702 0.000796123 0.000067974 5 1 -0.000051202 -0.000089560 -0.000030247 6 6 -0.000503139 -0.000263866 -0.000079530 7 1 -0.000057519 0.000083591 -0.000032845 8 6 0.000090490 0.000227187 0.000119076 9 1 0.000056801 -0.000009351 -0.000016034 10 1 -0.000016391 -0.000003345 -0.000036946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000796123 RMS 0.000223935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000827705 RMS 0.000185348 Search for a local minimum. Step number 19 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3083309E-06 0.3979369E-04 0.7748235E-02 Update second derivatives using D2CorL and points 18 19 Trust test= 9.52D-01 RLast= 3.92D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 5.64287294D-07. Quartic linear search produced a step of -0.03785. Iteration 1 RMS(Cart)= 0.00905319 RMS(Int)= 0.00003431 Iteration 2 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07438 0.00000 0.00000 0.00006 0.00005 2.07444 R2 2.07439 -0.00007 -0.00001 -0.00005 -0.00006 2.07433 R3 2.52351 -0.00083 -0.00006 -0.00108 -0.00115 2.52236 R4 2.08775 0.00011 0.00000 0.00035 0.00035 2.08810 R5 2.74082 -0.00043 0.00007 -0.00208 -0.00201 2.73881 R6 2.08850 -0.00009 0.00000 -0.00016 -0.00016 2.08833 R7 2.52215 0.00025 0.00006 0.00067 0.00073 2.52288 R8 2.07412 0.00005 0.00000 0.00022 0.00022 2.07434 R9 2.07449 -0.00001 0.00001 -0.00008 -0.00008 2.07442 A1 2.00640 0.00013 0.00004 0.00017 0.00021 2.00661 A2 2.14747 -0.00008 -0.00004 0.00015 0.00011 2.14758 A3 2.12931 -0.00006 0.00001 -0.00033 -0.00032 2.12899 A4 2.09515 0.00001 0.00004 -0.00048 -0.00043 2.09472 A5 2.18781 -0.00002 -0.00006 0.00074 0.00068 2.18849 A6 2.00020 0.00000 0.00001 -0.00026 -0.00025 1.99995 A7 1.99986 0.00000 0.00000 -0.00021 -0.00021 1.99965 A8 2.18861 -0.00009 -0.00005 0.00045 0.00040 2.18902 A9 2.09466 0.00009 0.00005 -0.00023 -0.00018 2.09449 A10 2.12892 0.00001 0.00002 -0.00019 -0.00016 2.12875 A11 2.14720 -0.00003 -0.00004 0.00038 0.00035 2.14754 A12 2.00706 0.00002 0.00002 -0.00020 -0.00018 2.00688 D1 -3.13200 0.00003 0.00004 -0.00037 -0.00034 -3.13233 D2 0.00103 -0.00004 -0.00002 0.00004 0.00001 0.00105 D3 0.00507 -0.00002 0.00004 -0.00055 -0.00051 0.00456 D4 -2.87981 0.00005 0.00086 -0.01595 -0.01510 -2.89490 D5 0.27184 -0.00009 0.00089 -0.01791 -0.01702 0.25482 D6 0.25363 -0.00001 0.00080 -0.01556 -0.01476 0.23887 D7 3.13646 0.00009 -0.00004 0.00177 0.00174 3.13820 D8 0.00010 -0.00005 0.00000 0.00081 0.00082 0.00091 D9 0.00543 -0.00005 -0.00001 -0.00028 -0.00028 0.00514 Item Value Threshold Converged? Maximum Force 0.000828 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.024878 0.001800 NO RMS Displacement 0.009054 0.001200 NO Predicted change in Energy=-1.553627D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566121 0.945639 0.285106 2 1 0 -4.025989 1.881530 0.478519 3 1 0 -5.640211 1.062120 0.090991 4 6 0 -3.972048 -0.249628 0.278500 5 1 0 -4.563005 -1.159510 0.069080 6 6 0 -2.563037 -0.488006 0.520102 7 1 0 -2.212141 -1.496476 0.235318 8 6 0 -1.708904 0.391602 1.048410 9 1 0 -0.650548 0.149126 1.209694 10 1 0 -2.005184 1.402610 1.356799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097745 0.000000 3 H 1.097688 1.851303 0.000000 4 C 1.334776 2.141204 2.130402 0.000000 5 H 2.116206 3.115117 2.469108 1.104976 0.000000 6 C 2.474450 2.785078 3.472179 1.449313 2.157362 7 H 3.392288 3.841890 4.280060 2.157259 2.380702 8 C 3.008866 2.813102 4.101392 2.475027 3.392776 9 H 4.101342 3.863864 5.194400 3.472534 4.280286 10 H 2.813494 2.254860 3.864146 2.785889 3.842542 6 7 8 9 10 6 C 0.000000 7 H 1.105098 0.000000 8 C 1.335051 2.116413 0.000000 9 H 2.130513 2.469006 1.097691 0.000000 10 H 2.141422 3.115325 1.097735 1.851459 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 1.503804 -0.507118 -0.037244 2 1 0 1.110070 -1.519656 -0.194675 3 1 0 2.596738 -0.441945 0.041297 4 6 0 0.723223 0.572204 0.048685 5 1 0 1.173915 1.569810 0.199125 6 6 0 -0.722814 0.572207 -0.048712 7 1 0 -1.173265 1.570082 -0.198985 8 6 0 -1.504138 -0.506912 0.037290 9 1 0 -2.597001 -0.440937 -0.041599 10 1 0 -1.110912 -1.519637 0.194723 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8134823 5.8807878 4.6060754 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 56.8741095052 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= 0.688D+00 DiagD=T ESCF= 5.020037 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584975 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349032 Diff=-0.236D+00 RMSDP= 0.300D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319722 Diff=-0.293D-01 RMSDP= 0.212D-03. It= 5 PL= 0.465D-03 DiagD=F ESCF= 1.327652 Diff= 0.793D-02 RMSDP= 0.878D-04. It= 6 PL= 0.200D-03 DiagD=F ESCF= 1.327628 Diff=-0.236D-04 RMSDP= 0.691D-04. It= 7 PL= 0.169D-04 DiagD=F ESCF= 1.327618 Diff=-0.100D-04 RMSDP= 0.594D-05. It= 8 PL= 0.757D-05 DiagD=F ESCF= 1.327622 Diff= 0.404D-05 RMSDP= 0.313D-05. It= 9 PL= 0.348D-05 DiagD=F ESCF= 1.327622 Diff=-0.261D-07 RMSDP= 0.327D-05. It= 10 PL= 0.300D-06 DiagD=F ESCF= 1.327622 Diff=-0.195D-07 RMSDP= 0.282D-06. It= 11 PL= 0.133D-06 DiagD=F ESCF= 1.327622 Diff= 0.847D-08 RMSDP= 0.158D-06. 3-point extrapolation. It= 12 PL= 0.730D-07 DiagD=F ESCF= 1.327622 Diff=-0.657D-10 RMSDP= 0.161D-06. It= 13 PL= 0.398D-05 DiagD=F ESCF= 1.327622 Diff=-0.546D-07 RMSDP= 0.341D-05. It= 14 PL= 0.172D-05 DiagD=F ESCF= 1.327622 Diff= 0.690D-07 RMSDP= 0.193D-05. It= 15 PL= 0.979D-06 DiagD=F ESCF= 1.327622 Diff=-0.973D-08 RMSDP= 0.250D-05. It= 16 PL= 0.956D-07 DiagD=F ESCF= 1.327622 Diff=-0.105D-07 RMSDP= 0.389D-07. Energy= 0.048790182085 NIter= 17. Dipole moment= 0.000045 -0.013915 -0.000022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223404 0.000250513 -0.000038799 2 1 0.000037734 -0.000026531 0.000015808 3 1 0.000011333 -0.000033080 0.000001775 4 6 -0.000362085 0.000021990 -0.000037195 5 1 -0.000058648 -0.000054152 -0.000023255 6 6 0.000651348 -0.000022000 0.000164467 7 1 0.000041366 0.000006867 0.000003648 8 6 -0.000025381 -0.000108143 -0.000061082 9 1 -0.000035517 -0.000016779 -0.000002598 10 1 -0.000036746 -0.000018685 -0.000022767 ------------------------------------------------------------------- Cartesian Forces: Max 0.000651348 RMS 0.000156104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000618245 RMS 0.000131047 Search for a local minimum. Step number 20 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1291320E-05 0.1963603E-04 0.6576279E-01 Update second derivatives using D2CorL and points 19 20 Trust test= 5.81D-01 RLast= 2.73D-02 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.04420871D-07. Quartic linear search produced a step of -0.29485. Iteration 1 RMS(Cart)= 0.00230647 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000325 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07444 0.00000 -0.00002 0.00001 -0.00001 2.07443 R2 2.07433 -0.00001 0.00002 -0.00007 -0.00005 2.07428 R3 2.52236 0.00025 0.00034 -0.00014 0.00020 2.52256 R4 2.08810 0.00008 -0.00010 0.00029 0.00019 2.08829 R5 2.73881 0.00062 0.00059 0.00045 0.00104 2.73985 R6 2.08833 0.00001 0.00005 -0.00007 -0.00002 2.08831 R7 2.52288 -0.00019 -0.00022 -0.00009 -0.00030 2.52258 R8 2.07434 -0.00003 -0.00006 0.00003 -0.00003 2.07430 R9 2.07442 -0.00001 0.00002 -0.00006 -0.00004 2.07438 A1 2.00661 0.00005 -0.00006 0.00044 0.00037 2.00698 A2 2.14758 -0.00004 -0.00003 -0.00024 -0.00027 2.14731 A3 2.12899 -0.00001 0.00010 -0.00020 -0.00010 2.12889 A4 2.09472 -0.00007 0.00013 -0.00033 -0.00020 2.09452 A5 2.18849 0.00009 -0.00020 0.00046 0.00026 2.18875 A6 1.99995 -0.00002 0.00007 -0.00013 -0.00005 1.99990 A7 1.99965 0.00005 0.00006 0.00014 0.00020 1.99985 A8 2.18902 -0.00001 -0.00012 -0.00003 -0.00015 2.18887 A9 2.09449 -0.00004 0.00005 -0.00010 -0.00005 2.09444 A10 2.12875 0.00000 0.00005 -0.00006 -0.00002 2.12874 A11 2.14754 -0.00005 -0.00010 -0.00011 -0.00021 2.14733 A12 2.00688 0.00005 0.00005 0.00018 0.00023 2.00711 D1 -3.13233 0.00000 0.00010 -0.00025 -0.00016 -3.13249 D2 0.00105 -0.00002 0.00000 -0.00025 -0.00025 0.00080 D3 0.00456 0.00000 0.00015 -0.00012 0.00003 0.00459 D4 -2.89490 0.00000 0.00445 -0.00823 -0.00378 -2.89868 D5 0.25482 -0.00001 0.00502 -0.00905 -0.00403 0.25079 D6 0.23887 -0.00001 0.00435 -0.00822 -0.00387 0.23500 D7 3.13820 0.00000 -0.00051 0.00041 -0.00010 3.13809 D8 0.00091 -0.00001 -0.00024 0.00021 -0.00003 0.00088 D9 0.00514 -0.00002 0.00008 -0.00046 -0.00037 0.00477 Item Value Threshold Converged? Maximum Force 0.000618 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.006262 0.001800 NO RMS Displacement 0.002307 0.001200 NO Predicted change in Energy=-4.786083D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566495 0.945737 0.285891 2 1 0 -4.026604 1.881237 0.481832 3 1 0 -5.640354 1.062200 0.090645 4 6 0 -3.972089 -0.249472 0.277901 5 1 0 -4.562806 -1.159073 0.066064 6 6 0 -2.562826 -0.488397 0.520797 7 1 0 -2.212232 -1.497564 0.238166 8 6 0 -1.708594 0.391771 1.047605 9 1 0 -0.650501 0.149014 1.210068 10 1 0 -2.004688 1.403556 1.353548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097741 0.000000 3 H 1.097659 1.851496 0.000000 4 C 1.334881 2.141140 2.130412 0.000000 5 H 2.116262 3.115102 2.468961 1.105077 0.000000 6 C 2.475200 2.785557 3.472832 1.449864 2.157895 7 H 3.393310 3.842865 4.280908 2.157871 2.381048 8 C 3.009101 2.812788 4.101705 2.475287 3.393386 9 H 4.101692 3.863805 5.194771 3.472848 4.280884 10 H 2.812889 2.253044 3.863872 2.785710 3.843000 6 7 8 9 10 6 C 0.000000 7 H 1.105085 0.000000 8 C 1.334892 2.116231 0.000000 9 H 2.130346 2.468769 1.097673 0.000000 10 H 2.141139 3.115068 1.097716 1.851563 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 1.504085 -0.507136 -0.036681 2 1 0 1.110047 -1.519956 -0.191487 3 1 0 2.597058 -0.441532 0.040543 4 6 0 0.723372 0.572324 0.047949 5 1 0 1.174324 1.570299 0.195881 6 6 0 -0.723318 0.572290 -0.047929 7 1 0 -1.174271 1.570268 -0.195901 8 6 0 -1.504121 -0.507118 0.036689 9 1 0 -2.597076 -0.441293 -0.040773 10 1 0 -1.110196 -1.519944 0.191570 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121267 5.8796447 4.6046455 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 56.8699546702 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= 0.688D+00 DiagD=T ESCF= 5.020790 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584847 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348946 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319701 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327633 Diff= 0.793D-02 RMSDP= 0.814D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327612 Diff=-0.207D-04 RMSDP= 0.610D-04. It= 7 PL= 0.160D-04 DiagD=F ESCF= 1.327604 Diff=-0.797D-05 RMSDP= 0.381D-05. It= 8 PL= 0.697D-05 DiagD=F ESCF= 1.327608 Diff= 0.334D-05 RMSDP= 0.176D-05. It= 9 PL= 0.312D-05 DiagD=F ESCF= 1.327608 Diff=-0.855D-08 RMSDP= 0.164D-05. It= 10 PL= 0.315D-06 DiagD=F ESCF= 1.327608 Diff=-0.498D-08 RMSDP= 0.114D-06. It= 11 PL= 0.129D-06 DiagD=F ESCF= 1.327608 Diff= 0.225D-08 RMSDP= 0.590D-07. Energy= 0.048789642467 NIter= 12. Dipole moment= 0.000011 -0.013836 -0.000044 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046471 0.000061070 -0.000012658 2 1 0.000009189 -0.000010755 0.000006500 3 1 0.000006427 -0.000017744 0.000002551 4 6 -0.000035681 -0.000016015 -0.000006222 5 1 0.000009232 0.000002493 0.000001802 6 6 0.000041744 -0.000039157 -0.000000727 7 1 -0.000009315 0.000006255 -0.000001310 8 6 0.000051517 0.000007588 0.000015282 9 1 -0.000016933 -0.000001277 -0.000000564 10 1 -0.000009708 0.000007542 -0.000004655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061070 RMS 0.000022456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060179 RMS 0.000018075 Search for a local minimum. Step number 21 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1211091E-06 0.6895246E-06 0.1756415 Update second derivatives using D2CorL and points 20 21 Trust test= 1.13D+00 RLast= 6.89D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 1.02974887D-08. Quartic linear search produced a step of 0.14702. Iteration 1 RMS(Cart)= 0.00247994 RMS(Int)= 0.00000260 Iteration 2 RMS(Cart)= 0.00000390 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 2.07443 0.00000 0.00000 -0.00002 -0.00002 2.07441 R2 2.07428 -0.00001 -0.00001 -0.00002 -0.00003 2.07425 R3 2.52256 0.00004 0.00003 0.00003 0.00006 2.52262 R4 2.08829 -0.00001 0.00003 -0.00003 0.00000 2.08829 R5 2.73985 0.00006 0.00015 -0.00007 0.00009 2.73993 R6 2.08831 -0.00001 0.00000 -0.00002 -0.00003 2.08828 R7 2.52258 0.00003 -0.00004 0.00008 0.00004 2.52261 R8 2.07430 -0.00002 -0.00001 -0.00003 -0.00004 2.07426 R9 2.07438 0.00001 -0.00001 0.00001 0.00001 2.07439 A1 2.00698 0.00002 0.00005 0.00009 0.00014 2.00713 A2 2.14731 -0.00001 -0.00004 0.00004 0.00000 2.14731 A3 2.12889 -0.00001 -0.00002 -0.00013 -0.00014 2.12875 A4 2.09452 -0.00001 -0.00003 -0.00012 -0.00015 2.09437 A5 2.18875 0.00003 0.00004 0.00026 0.00030 2.18904 A6 1.99990 -0.00002 -0.00001 -0.00014 -0.00015 1.99974 A7 1.99985 -0.00001 0.00003 -0.00012 -0.00009 1.99976 A8 2.18887 0.00001 -0.00002 0.00018 0.00016 2.18903 A9 2.09444 0.00000 -0.00001 -0.00007 -0.00007 2.09437 A10 2.12874 0.00000 0.00000 -0.00005 -0.00005 2.12869 A11 2.14733 -0.00001 -0.00003 0.00003 0.00000 2.14733 A12 2.00711 0.00001 0.00003 0.00001 0.00005 2.00716 D1 -3.13249 -0.00001 -0.00002 -0.00022 -0.00024 -3.13273 D2 0.00080 0.00000 -0.00004 -0.00007 -0.00011 0.00069 D3 0.00459 0.00001 0.00000 -0.00004 -0.00003 0.00456 D4 -2.89868 0.00000 -0.00056 -0.00375 -0.00430 -2.90298 D5 0.25079 -0.00001 -0.00059 -0.00380 -0.00439 0.24640 D6 0.23500 0.00000 -0.00057 -0.00361 -0.00418 0.23083 D7 3.13809 0.00000 -0.00002 -0.00010 -0.00012 3.13798 D8 0.00088 -0.00001 0.00000 -0.00018 -0.00018 0.00070 D9 0.00477 -0.00001 -0.00006 -0.00015 -0.00020 0.00457 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.006595 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-3.768963D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566799 0.945707 0.286707 2 1 0 -4.027538 1.880995 0.485322 3 1 0 -5.640451 1.062003 0.090308 4 6 0 -3.971933 -0.249298 0.277172 5 1 0 -4.562187 -1.158616 0.062848 6 6 0 -2.562932 -0.488624 0.521466 7 1 0 -2.212915 -1.498637 0.241205 8 6 0 -1.708262 0.392021 1.046811 9 1 0 -0.650509 0.148679 1.210469 10 1 0 -2.003663 1.404779 1.350209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097732 0.000000 3 H 1.097645 1.851560 0.000000 4 C 1.334914 2.141160 2.130347 0.000000 5 H 2.116202 3.115056 2.468715 1.105077 0.000000 6 C 2.475460 2.785942 3.472962 1.449910 2.157833 7 H 3.393768 3.843743 4.281080 2.157843 2.380442 8 C 3.009246 2.812713 4.101937 2.475448 3.393752 9 H 4.101941 3.864075 5.195040 3.472936 4.281038 10 H 2.812730 2.251861 3.864074 2.785941 3.843740 6 7 8 9 10 6 C 0.000000 7 H 1.105072 0.000000 8 C 1.334910 2.116191 0.000000 9 H 2.130315 2.468651 1.097652 0.000000 10 H 2.141162 3.115045 1.097721 1.851578 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 1.504198 -0.507202 -0.036045 2 1 0 1.110115 -1.520415 -0.188069 3 1 0 2.597218 -0.441144 0.039907 4 6 0 0.723419 0.572366 0.047092 5 1 0 1.174543 1.570642 0.192440 6 6 0 -0.723429 0.572361 -0.047094 7 1 0 -1.174580 1.570622 -0.192430 8 6 0 -1.504184 -0.507220 0.036044 9 1 0 -2.597208 -0.441120 -0.039911 10 1 0 -1.110109 -1.520424 0.188076 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8123916 5.8794165 4.6038060 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 56.8687714197 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= 0.688D+00 DiagD=T ESCF= 5.020215 Diff= 0.684D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584788 Diff=-0.344D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.348939 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.319701 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327632 Diff= 0.793D-02 RMSDP= 0.813D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327611 Diff=-0.207D-04 RMSDP= 0.610D-04. It= 7 PL= 0.160D-04 DiagD=F ESCF= 1.327603 Diff=-0.797D-05 RMSDP= 0.383D-05. It= 8 PL= 0.699D-05 DiagD=F ESCF= 1.327607 Diff= 0.334D-05 RMSDP= 0.178D-05. It= 9 PL= 0.312D-05 DiagD=F ESCF= 1.327607 Diff=-0.873D-08 RMSDP= 0.166D-05. It= 10 PL= 0.319D-06 DiagD=F ESCF= 1.327607 Diff=-0.512D-08 RMSDP= 0.119D-06. It= 11 PL= 0.132D-06 DiagD=F ESCF= 1.327607 Diff= 0.231D-08 RMSDP= 0.617D-07. Energy= 0.048789597405 NIter= 12. Dipole moment= -0.000004 -0.013899 0.000006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003657 0.000006137 0.000001961 2 1 0.000003071 -0.000004726 0.000000235 3 1 -0.000000565 -0.000004797 -0.000000338 4 6 0.000000727 0.000000662 -0.000001216 5 1 0.000003568 -0.000001165 -0.000000159 6 6 -0.000008793 0.000004371 0.000001083 7 1 -0.000004491 -0.000002996 -0.000002081 8 6 0.000010092 -0.000000373 0.000002479 9 1 -0.000002548 0.000000959 -0.000000700 10 1 -0.000004717 0.000001928 -0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010092 RMS 0.000003658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010890 RMS 0.000003964 Search for a local minimum. Step number 22 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1251638E-07 0.1657534E-06 0.7551205E-01 Update second derivatives using D2CorL and points 21 22 Trust test= 1.20D+00 RLast= 7.46D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 6.74605444D-10. Quartic linear search produced a step of 0.18582. Iteration 1 RMS(Cart)= 0.00083253 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 0.00000 0.00000 -0.00001 -0.00001 2.07440 R2 2.07425 0.00000 -0.00001 0.00000 0.00000 2.07425 R3 2.52262 -0.00001 0.00001 -0.00001 0.00000 2.52262 R4 2.08829 0.00000 0.00000 0.00001 0.00001 2.08830 R5 2.73993 -0.00001 0.00002 -0.00003 -0.00001 2.73992 R6 2.08828 0.00000 0.00000 0.00001 0.00001 2.08829 R7 2.52261 0.00000 0.00001 0.00000 0.00001 2.52262 R8 2.07426 0.00000 -0.00001 0.00000 -0.00001 2.07425 R9 2.07439 0.00000 0.00000 0.00000 0.00001 2.07440 A1 2.00713 0.00001 0.00003 0.00003 0.00005 2.00718 A2 2.14731 0.00000 0.00000 -0.00001 -0.00001 2.14729 A3 2.12875 0.00000 -0.00003 -0.00002 -0.00004 2.12870 A4 2.09437 0.00001 -0.00003 0.00002 -0.00001 2.09437 A5 2.18904 -0.00001 0.00006 -0.00002 0.00004 2.18908 A6 1.99974 0.00000 -0.00003 0.00000 -0.00003 1.99971 A7 1.99976 0.00000 -0.00002 -0.00002 -0.00004 1.99972 A8 2.18903 0.00000 0.00003 0.00000 0.00003 2.18906 A9 2.09437 0.00001 -0.00001 0.00002 0.00001 2.09437 A10 2.12869 0.00000 -0.00001 0.00002 0.00001 2.12870 A11 2.14733 -0.00001 0.00000 -0.00003 -0.00003 2.14730 A12 2.00716 0.00000 0.00001 0.00001 0.00002 2.00718 D1 -3.13273 0.00000 -0.00005 0.00002 -0.00003 -3.13276 D2 0.00069 0.00000 -0.00002 0.00003 0.00001 0.00070 D3 0.00456 0.00000 -0.00001 -0.00001 -0.00001 0.00455 D4 -2.90298 0.00000 -0.00080 -0.00066 -0.00146 -2.90445 D5 0.24640 0.00000 -0.00082 -0.00070 -0.00152 0.24488 D6 0.23083 0.00000 -0.00078 -0.00065 -0.00142 0.22940 D7 3.13798 0.00000 -0.00002 0.00006 0.00004 3.13801 D8 0.00070 0.00000 -0.00003 0.00004 0.00000 0.00070 D9 0.00457 0.00000 -0.00004 0.00002 -0.00002 0.00454 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002244 0.001800 NO RMS Displacement 0.000833 0.001200 YES Predicted change in Energy=-3.429923D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566839 0.945684 0.287011 2 1 0 -4.027723 1.880862 0.486509 3 1 0 -5.640416 1.061990 0.090215 4 6 0 -3.971882 -0.249273 0.276927 5 1 0 -4.561988 -1.158489 0.061740 6 6 0 -2.562992 -0.488717 0.521700 7 1 0 -2.213168 -1.499020 0.242233 8 6 0 -1.708202 0.392122 1.046534 9 1 0 -0.650538 0.148666 1.210560 10 1 0 -2.003442 1.405184 1.349086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097726 0.000000 3 H 1.097645 1.851588 0.000000 4 C 1.334915 2.141149 2.130324 0.000000 5 H 2.116202 3.115048 2.468673 1.105080 0.000000 6 C 2.475477 2.785962 3.472954 1.449903 2.157809 7 H 3.393869 3.843942 4.281111 2.157811 2.380230 8 C 3.009171 2.812500 4.101899 2.475466 3.393863 9 H 4.101901 3.863953 5.195019 3.472946 4.281108 10 H 2.812498 2.251227 3.863950 2.785948 3.843934 6 7 8 9 10 6 C 0.000000 7 H 1.105075 0.000000 8 C 1.334914 2.116202 0.000000 9 H 2.130321 2.468672 1.097647 0.000000 10 H 2.141150 3.115045 1.097724 1.851588 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 -1.504162 -0.507247 0.035827 2 1 0 -1.109988 -1.520557 0.186936 3 1 0 -2.597208 -0.441111 -0.039670 4 6 0 -0.723435 0.572399 -0.046802 5 1 0 -1.174643 1.570773 -0.191250 6 6 0 0.723443 0.572402 0.046801 7 1 0 1.174652 1.570768 0.191253 8 6 0 1.504156 -0.507253 -0.035828 9 1 0 2.597204 -0.441124 0.039674 10 1 0 1.109977 -1.520558 -0.186935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116713 5.8797531 4.6037392 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 56.8689989971 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= 0.980D+00 DiagD=T ESCF= 62.494604 Diff= 0.582D+02 RMSDP= 0.302D+00. It= 2 PL= 0.295D+00 DiagD=T ESCF= 7.553953 Diff=-0.549D+02 RMSDP= 0.415D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.281160 Diff=-0.527D+01 RMSDP= 0.296D-01. It= 4 PL= 0.130D-01 DiagD=T ESCF= 0.413961 Diff=-0.187D+01 RMSDP= 0.368D-02. It= 5 PL= 0.407D-02 DiagD=F ESCF= 1.330829 Diff= 0.917D+00 RMSDP= 0.950D-03. It= 6 PL= 0.132D-02 DiagD=F ESCF= 1.328108 Diff=-0.272D-02 RMSDP= 0.576D-03. It= 7 PL= 0.132D-03 DiagD=F ESCF= 1.327383 Diff=-0.725D-03 RMSDP= 0.769D-04. It= 8 PL= 0.655D-04 DiagD=F ESCF= 1.327613 Diff= 0.230D-03 RMSDP= 0.417D-04. 3-point extrapolation. It= 9 PL= 0.312D-04 DiagD=F ESCF= 1.327609 Diff=-0.459D-05 RMSDP= 0.448D-04. It= 10 PL= 0.398D-03 DiagD=F ESCF= 1.327314 Diff=-0.295D-03 RMSDP= 0.281D-03. It= 11 PL= 0.209D-03 DiagD=F ESCF= 1.327699 Diff= 0.385D-03 RMSDP= 0.156D-03. It= 12 PL= 0.989D-04 DiagD=F ESCF= 1.327636 Diff=-0.633D-04 RMSDP= 0.173D-03. It= 13 PL= 0.851D-05 DiagD=F ESCF= 1.327583 Diff=-0.531D-04 RMSDP= 0.124D-04. It= 14 PL= 0.459D-05 DiagD=F ESCF= 1.327607 Diff= 0.240D-04 RMSDP= 0.719D-05. 3-point extrapolation. It= 15 PL= 0.264D-05 DiagD=F ESCF= 1.327606 Diff=-0.134D-06 RMSDP= 0.864D-05. It= 16 PL= 0.187D-04 DiagD=F ESCF= 1.327605 Diff=-0.142D-05 RMSDP= 0.226D-04. It= 17 PL= 0.823D-05 DiagD=F ESCF= 1.327607 Diff= 0.198D-05 RMSDP= 0.128D-04. It= 18 PL= 0.472D-05 DiagD=F ESCF= 1.327607 Diff=-0.423D-06 RMSDP= 0.163D-04. It= 19 PL= 0.352D-06 DiagD=F ESCF= 1.327606 Diff=-0.443D-06 RMSDP= 0.255D-06. It= 20 PL= 0.135D-06 DiagD=F ESCF= 1.327606 Diff= 0.242D-06 RMSDP= 0.158D-06. It= 21 PL= 0.868D-07 DiagD=F ESCF= 1.327606 Diff=-0.691D-10 RMSDP= 0.176D-06. It= 22 PL= 0.195D-07 DiagD=F ESCF= 1.327606 Diff=-0.564D-10 RMSDP= 0.161D-07. Energy= 0.048789593373 NIter= 23. Dipole moment= 0.000002 -0.013923 0.000003 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002165 0.000000332 0.000000176 2 1 -0.000000452 -0.000000205 0.000000199 3 1 -0.000000376 -0.000000086 0.000000054 4 6 -0.000000019 -0.000003573 -0.000000882 5 1 0.000001816 0.000001516 0.000000557 6 6 -0.000003901 0.000002511 -0.000000365 7 1 -0.000000700 -0.000000931 -0.000000232 8 6 0.000002589 -0.000001098 0.000000335 9 1 -0.000000808 0.000000450 0.000000018 10 1 -0.000000315 0.000001083 0.000000139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003901 RMS 0.000001390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003395 RMS 0.000001022 Search for a local minimum. Step number 23 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.8999606E-09 0.1484852E-07 0.6060946E-01 Update second derivatives using D2CorL and points 22 23 Trust test= 1.18D+00 RLast= 2.55D-03 DXMaxT set to 1.50D-01 RFO step: Lambda= 3.11801604D-11. Quartic linear search produced a step of 0.23141. Iteration 1 RMS(Cart)= 0.00026849 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 R2 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R3 2.52262 0.00000 0.00000 0.00000 0.00000 2.52263 R4 2.08830 0.00000 0.00000 -0.00001 -0.00001 2.08829 R5 2.73992 0.00000 0.00000 -0.00001 -0.00001 2.73991 R6 2.08829 0.00000 0.00000 0.00000 0.00000 2.08829 R7 2.52262 0.00000 0.00000 0.00000 0.00000 2.52263 R8 2.07425 0.00000 0.00000 0.00000 0.00000 2.07425 R9 2.07440 0.00000 0.00000 0.00000 0.00000 2.07440 A1 2.00718 0.00000 0.00001 -0.00001 0.00000 2.00718 A2 2.14729 0.00000 0.00000 0.00001 0.00001 2.14730 A3 2.12870 0.00000 -0.00001 0.00000 -0.00001 2.12870 A4 2.09437 0.00000 0.00000 0.00000 0.00000 2.09436 A5 2.18908 0.00000 0.00001 0.00000 0.00001 2.18909 A6 1.99971 0.00000 -0.00001 0.00000 -0.00001 1.99971 A7 1.99972 0.00000 -0.00001 -0.00001 -0.00002 1.99971 A8 2.18906 0.00000 0.00001 0.00002 0.00003 2.18909 A9 2.09437 0.00000 0.00000 -0.00001 -0.00001 2.09436 A10 2.12870 0.00000 0.00000 0.00000 0.00000 2.12870 A11 2.14730 0.00000 -0.00001 0.00001 0.00000 2.14730 A12 2.00718 0.00000 0.00000 -0.00001 0.00000 2.00718 D1 -3.13276 0.00000 -0.00001 -0.00001 -0.00002 -3.13278 D2 0.00070 0.00000 0.00000 -0.00001 0.00000 0.00070 D3 0.00455 0.00000 0.00000 0.00000 -0.00001 0.00454 D4 -2.90445 0.00000 -0.00034 -0.00014 -0.00047 -2.90492 D5 0.24488 0.00000 -0.00035 -0.00013 -0.00048 0.24440 D6 0.22940 0.00000 -0.00033 -0.00013 -0.00046 0.22894 D7 3.13801 0.00000 0.00001 -0.00001 0.00000 3.13802 D8 0.00070 0.00000 0.00000 -0.00001 -0.00001 0.00070 D9 0.00454 0.00000 -0.00001 0.00000 -0.00001 0.00454 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-3.050686D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1051 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3349 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.003 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0308 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9658 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9983 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.425 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5752 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5757 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.4241 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9987 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9654 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0312 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.003 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4939 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0401 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2605 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) -166.4125 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 14.0308 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 13.1438 -DE/DX = 0.0 ! ! D7 D(4,6,8,9) 179.7949 -DE/DX = 0.0 ! ! D8 D(4,6,8,10) 0.0403 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 0.2604 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.566839 0.945684 0.287011 2 1 0 -4.027723 1.880862 0.486509 3 1 0 -5.640416 1.061990 0.090215 4 6 0 -3.971882 -0.249273 0.276927 5 1 0 -4.561988 -1.158489 0.061740 6 6 0 -2.562992 -0.488717 0.521700 7 1 0 -2.213168 -1.499020 0.242233 8 6 0 -1.708202 0.392122 1.046534 9 1 0 -0.650538 0.148666 1.210560 10 1 0 -2.003442 1.405184 1.349086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097726 0.000000 3 H 1.097645 1.851588 0.000000 4 C 1.334915 2.141149 2.130324 0.000000 5 H 2.116202 3.115048 2.468673 1.105080 0.000000 6 C 2.475477 2.785962 3.472954 1.449903 2.157809 7 H 3.393869 3.843942 4.281111 2.157811 2.380230 8 C 3.009171 2.812500 4.101899 2.475466 3.393863 9 H 4.101901 3.863953 5.195019 3.472946 4.281108 10 H 2.812498 2.251227 3.863950 2.785948 3.843934 6 7 8 9 10 6 C 0.000000 7 H 1.105075 0.000000 8 C 1.334914 2.116202 0.000000 9 H 2.130321 2.468672 1.097647 0.000000 10 H 2.141150 3.115045 1.097724 1.851588 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 -1.504162 -0.507247 0.035827 2 1 0 -1.109988 -1.520557 0.186936 3 1 0 -2.597208 -0.441111 -0.039670 4 6 0 -0.723435 0.572399 -0.046802 5 1 0 -1.174643 1.570773 -0.191250 6 6 0 0.723443 0.572402 0.046801 7 1 0 1.174652 1.570768 0.191253 8 6 0 1.504156 -0.507253 -0.035828 9 1 0 2.597204 -0.441124 0.039674 10 1 0 1.109977 -1.520558 -0.186935 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8116713 5.8797531 4.6037392 ********************************************************************** 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 -- -1.32754 -1.12526 -0.88743 -0.70176 -0.61902 Alpha occ. eigenvalues -- -0.55059 -0.51616 -0.45259 -0.43702 -0.43595 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14490 0.14595 0.15713 Alpha virt. eigenvalues -- 0.16973 0.18688 0.18993 0.20823 0.21068 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208314 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887843 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887347 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136765 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879733 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136763 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 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.879731 0.000000 0.000000 0.000000 8 C 0.000000 4.208314 0.000000 0.000000 9 H 0.000000 0.000000 0.887348 0.000000 10 H 0.000000 0.000000 0.000000 0.887842 Mulliken atomic charges: 1 1 C -0.208314 2 H 0.112157 3 H 0.112653 4 C -0.136765 5 H 0.120267 6 C -0.136763 7 H 0.120269 8 C -0.208314 9 H 0.112652 10 H 0.112158 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016496 2 H 0.000000 3 H 0.000000 4 C -0.016498 5 H 0.000000 6 C -0.016494 7 H 0.000000 8 C 0.016496 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|17-Dec-2010|0||# opt am1 geom=c onnectivity||Title Card Required||0,1|C,-4.5668386139,0.9456838908,0.2 870110566|H,-4.0277232671,1.880862287,0.4865089903|H,-5.6404159131,1.0 619901113,0.0902154163|C,-3.9718820934,-0.2492733158,0.2769274522|H,-4 .5619877486,-1.158488725,0.0617402473|C,-2.5629922996,-0.4887174489,0. 5217001004|H,-2.2131678299,-1.4990202777,0.2422332665|C,-1.7082018926, 0.3921222958,1.0465343291|H,-0.6505375024,0.1486663814,1.2105598473|H, -2.0034423495,1.4051836912,1.349085784||Version=IA32W-G03RevE.01|State =1-A|HF=0.0487896|RMSD=0.000e+000|RMSF=1.390e-006|Thermal=0.|Dipole=0. 0016781,0.0133853,0.0034469|PG=C01 [X(C4H6)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Fri Dec 17 12:41:46 2010.