Entering Link 1 = C:\G03W\l1.exe PID= 3260. 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 22-Mar-2011 ****************************************** %chk=D:/comp labs/Module 3/diels-alder/butadiene.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # 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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 C 6 B6 4 A5 1 D4 0 H 7 B7 6 A6 4 D5 0 H 6 B8 4 A7 1 D6 0 H 7 B9 6 A8 4 D7 0 Variables: B1 1.07 B2 1.07 B3 1.3552 B4 1.07 B5 1.54 B6 1.3552 B7 1.07 B8 1.07 B9 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. D1 180. D2 180. D3 0. D4 0. D5 180. D6 180. D7 0. 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) 1.3552 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) 1.3552 estimate D2E/DX2 ! ! R7 R(6,9) 1.07 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,9) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(8,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,9) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D8 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D9 D(9,6,7,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 0.926647 0.000000 -0.535000 4 6 0 -1.173638 0.000000 -0.677600 5 1 0 -2.100285 0.000000 -0.142600 6 6 0 -1.173638 0.000000 -2.217600 7 6 0 0.000000 0.000000 -2.895200 8 1 0 0.000000 0.000000 -3.965200 9 1 0 -2.100285 0.000000 -2.752600 10 1 0 0.926647 0.000000 -2.360200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 C 2.895200 3.965200 2.535590 2.509019 3.462370 8 H 3.965200 5.035200 3.553160 3.490808 4.361590 9 H 3.462370 4.361590 3.752342 2.272510 2.610000 10 H 2.535590 3.553160 1.825200 2.691159 3.752342 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 2.105120 1.070000 0.000000 9 H 1.070000 2.105120 2.425200 0.000000 10 H 2.105120 1.070000 1.853294 3.052261 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.447600 -0.547698 2 1 0 0.000000 2.517600 -0.547698 3 1 0 0.000000 0.912600 -1.474345 4 6 0 0.000000 0.770000 0.625940 5 1 0 0.000000 1.305000 1.552587 6 6 0 0.000000 -0.770000 0.625940 7 6 0 0.000000 -1.447600 -0.547698 8 1 0 0.000000 -2.517600 -0.547698 9 1 0 0.000000 -1.305000 1.552587 10 1 0 0.000000 -0.912600 -1.474345 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204518 6.1325016 4.6432668 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.9524443662 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.593361 Diff= 0.126D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.014475 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.753675 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.739D-03 DiagD=F ESCF= 1.720078 Diff=-0.336D-01 RMSDP= 0.330D-03. It= 5 PL= 0.349D-03 DiagD=F ESCF= 1.728997 Diff= 0.892D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.164D-03 DiagD=F ESCF= 1.728942 Diff=-0.556D-04 RMSDP= 0.134D-03. It= 7 PL= 0.887D-03 DiagD=F ESCF= 1.728094 Diff=-0.847D-03 RMSDP= 0.442D-03. It= 8 PL= 0.470D-03 DiagD=F ESCF= 1.729059 Diff= 0.965D-03 RMSDP= 0.212D-03. It= 9 PL= 0.218D-03 DiagD=F ESCF= 1.728957 Diff=-0.103D-03 RMSDP= 0.187D-03. It= 10 PL= 0.128D-04 DiagD=F ESCF= 1.728902 Diff=-0.548D-04 RMSDP= 0.752D-05. It= 11 PL= 0.536D-05 DiagD=F ESCF= 1.728926 Diff= 0.238D-04 RMSDP= 0.361D-05. 3-point extrapolation. It= 12 PL= 0.272D-05 DiagD=F ESCF= 1.728925 Diff=-0.283D-07 RMSDP= 0.342D-05. It= 13 PL= 0.477D-04 DiagD=F ESCF= 1.728922 Diff=-0.329D-05 RMSDP= 0.320D-04. It= 14 PL= 0.242D-04 DiagD=F ESCF= 1.728926 Diff= 0.398D-05 RMSDP= 0.157D-04. It= 15 PL= 0.117D-04 DiagD=F ESCF= 1.728926 Diff=-0.530D-06 RMSDP= 0.149D-04. It= 16 PL= 0.721D-06 DiagD=F ESCF= 1.728925 Diff=-0.323D-06 RMSDP= 0.237D-06. It= 17 PL= 0.289D-06 DiagD=F ESCF= 1.728925 Diff= 0.154D-06 RMSDP= 0.102D-06. It= 18 PL= 0.122D-06 DiagD=F ESCF= 1.728925 Diff=-0.291D-10 RMSDP= 0.890D-07. Energy= 0.063538085744 NIter= 19. Dipole moment= 0.000000 0.000000 0.001507 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31392 -1.12236 -0.87859 -0.71346 -0.62595 Alpha occ. eigenvalues -- -0.54527 -0.51586 -0.45694 -0.44342 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01874 0.07537 0.13919 0.15423 0.16407 Alpha virt. eigenvalues -- 0.17265 0.18747 0.19459 0.20377 0.20879 Alpha virt. eigenvalues -- 0.21777 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218134 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885517 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.884898 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138887 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138887 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.218134 0.000000 0.000000 0.000000 8 H 0.000000 0.885517 0.000000 0.000000 9 H 0.000000 0.000000 0.872564 0.000000 10 H 0.000000 0.000000 0.000000 0.884898 Mulliken atomic charges: 1 1 C -0.218134 2 H 0.114483 3 H 0.115102 4 C -0.138887 5 H 0.127436 6 C -0.138887 7 C -0.218134 8 H 0.114483 9 H 0.127436 10 H 0.115102 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011451 2 H 0.000000 3 H 0.000000 4 C -0.011451 5 H 0.000000 6 C -0.011451 7 C 0.011451 8 H 0.000000 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 -0.045335104 0.000000000 -0.023588926 2 1 0.004676690 0.000000000 0.019103211 3 1 0.020842328 0.000000000 -0.000010066 4 6 0.039624026 0.000000000 -0.057037712 5 1 -0.019807941 0.000000000 0.001534750 6 6 0.039624026 0.000000000 0.057037712 7 6 -0.045335104 0.000000000 0.023588927 8 1 0.004676690 0.000000000 -0.019103211 9 1 -0.019807941 0.000000000 -0.001534751 10 1 0.020842328 0.000000000 0.000010067 ------------------------------------------------------------------- Cartesian Forces: Max 0.057037712 RMS 0.024015259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059998744 RMS 0.017145807 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 5.28091768D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11074808 RMS(Int)= 0.00575962 Iteration 2 RMS(Cart)= 0.00800717 RMS(Int)= 0.00001829 Iteration 3 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000000 Iteration 4 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 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 R2 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 R3 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R4 2.02201 0.01792 0.00000 0.04936 0.04936 2.07137 R5 2.91018 -0.06000 0.00000 -0.21119 -0.21119 2.69899 R6 2.56096 -0.01941 0.00000 -0.03731 -0.03731 2.52365 R7 2.02201 0.01792 0.00000 0.04936 0.04936 2.07137 R8 2.02201 0.01910 0.00000 0.04999 0.04999 2.07200 R9 2.02201 0.01806 0.00000 0.04852 0.04852 2.07053 A1 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 A2 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A3 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A4 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A5 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A6 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A7 2.09440 0.02378 0.00000 0.07548 0.07548 2.16987 A8 2.09440 -0.02056 0.00000 -0.08475 -0.08475 2.00965 A9 2.09440 -0.00322 0.00000 0.00927 0.00927 2.10367 A10 2.09440 -0.00071 0.00000 0.00917 0.00917 2.10357 A11 2.09440 0.01088 0.00000 0.05192 0.05192 2.14631 A12 2.09440 -0.01017 0.00000 -0.06109 -0.06109 2.03330 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059999 0.000450 NO RMS Force 0.017146 0.000300 NO Maximum Displacement 0.248911 0.001800 NO RMS Displacement 0.113674 0.001200 NO Predicted change in Energy=-1.547146D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017476 0.000000 0.019560 2 1 0 -0.090120 0.000000 1.113604 3 1 0 0.993322 0.000000 -0.403282 4 6 0 -1.120373 0.000000 -0.733477 5 1 0 -2.112627 0.000000 -0.267736 6 6 0 -1.120373 0.000000 -2.161723 7 6 0 -0.017476 0.000000 -2.914760 8 1 0 -0.090120 0.000000 -4.008804 9 1 0 -2.112627 0.000000 -2.627464 10 1 0 0.993322 0.000000 -2.491918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096454 0.000000 3 H 1.095677 1.864079 0.000000 4 C 1.335458 2.114978 2.139331 0.000000 5 H 2.114757 2.449211 3.108905 1.096121 0.000000 6 C 2.444254 3.433539 2.749513 1.428246 2.138166 7 C 2.934320 4.029019 2.707256 2.444254 3.375854 8 H 4.029019 5.122409 3.764789 3.433539 4.252778 9 H 3.375854 4.252778 3.820197 2.138166 2.359728 10 H 2.707256 3.764789 2.088636 2.749513 3.820197 6 7 8 9 10 6 C 0.000000 7 C 1.335458 0.000000 8 H 2.114978 1.096454 0.000000 9 H 1.096121 2.114757 2.449211 0.000000 10 H 2.139331 1.095677 1.864079 3.108905 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.467160 -0.518292 2 1 0 0.000000 2.561204 -0.445648 3 1 0 0.000000 1.044318 -1.529090 4 6 0 0.000000 0.714123 0.584605 5 1 0 0.000000 1.179864 1.576859 6 6 0 0.000000 -0.714123 0.584605 7 6 0 0.000000 -1.467160 -0.518292 8 1 0 0.000000 -2.561204 -0.445648 9 1 0 0.000000 -1.179864 1.576859 10 1 0 0.000000 -1.044318 -1.529090 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4087665 6.1536187 4.7280305 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 57.3401903881 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.071467 Diff= 0.735D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.614775 Diff=-0.346D+01 RMSDP= 0.728D-02. It= 3 PL= 0.133D-01 DiagD=F ESCF= 1.378780 Diff=-0.236D+00 RMSDP= 0.304D-02. It= 4 PL= 0.123D-02 DiagD=F ESCF= 1.348835 Diff=-0.299D-01 RMSDP= 0.243D-03. It= 5 PL= 0.541D-03 DiagD=F ESCF= 1.356807 Diff= 0.797D-02 RMSDP= 0.100D-03. It= 6 PL= 0.240D-03 DiagD=F ESCF= 1.356774 Diff=-0.328D-04 RMSDP= 0.766D-04. It= 7 PL= 0.184D-04 DiagD=F ESCF= 1.356761 Diff=-0.132D-04 RMSDP= 0.332D-05. It= 8 PL= 0.817D-05 DiagD=F ESCF= 1.356766 Diff= 0.575D-05 RMSDP= 0.144D-05. It= 9 PL= 0.370D-05 DiagD=F ESCF= 1.356766 Diff=-0.643D-08 RMSDP= 0.123D-05. It= 10 PL= 0.336D-06 DiagD=F ESCF= 1.356766 Diff=-0.314D-08 RMSDP= 0.618D-07. Energy= 0.049861224750 NIter= 11. Dipole moment= 0.000000 0.000000 -0.021621 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002436622 0.000000000 0.005109740 2 1 0.002681608 0.000000000 0.001345592 3 1 0.001304794 0.000000000 0.001665679 4 6 0.003704449 0.000000000 0.015358334 5 1 -0.005254229 0.000000000 0.003743304 6 6 0.003704450 0.000000000 -0.015358335 7 6 -0.002436621 0.000000000 -0.005109739 8 1 0.002681607 0.000000000 -0.001345592 9 1 -0.005254229 0.000000000 -0.003743304 10 1 0.001304794 0.000000000 -0.001665679 ------------------------------------------------------------------- Cartesian Forces: Max 0.015358335 RMS 0.004738114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027222649 RMS 0.006129840 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 0.5274017E-02 0.1002309E-01 0.5261869 Update second derivatives using D2CorL and points 1 2 Trust test= 8.84D-01 RLast= 3.18D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.00890962D-04. Quartic linear search produced a step of -0.08826. Iteration 1 RMS(Cart)= 0.06882598 RMS(Int)= 0.00074962 Iteration 2 RMS(Cart)= 0.00091266 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 R2 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 R3 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R4 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R5 2.69899 0.02722 0.01864 0.04205 0.06069 2.75968 R6 2.52365 0.00586 0.00329 0.00350 0.00679 2.53044 R7 2.07137 0.00635 -0.00436 0.01869 0.01433 2.08570 R8 2.07200 0.00116 -0.00441 0.00895 0.00454 2.07653 R9 2.07053 0.00056 -0.00428 0.00744 0.00316 2.07368 A1 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 A2 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A3 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A4 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A5 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A6 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A7 2.16987 0.00801 -0.00666 0.04326 0.03660 2.20648 A8 2.00965 -0.00281 0.00748 -0.02468 -0.01720 1.99244 A9 2.10367 -0.00520 -0.00082 -0.01858 -0.01940 2.08427 A10 2.10357 0.00241 -0.00081 0.00972 0.00891 2.11248 A11 2.14631 0.00091 -0.00458 0.01474 0.01016 2.15647 A12 2.03330 -0.00332 0.00539 -0.02446 -0.01906 2.01424 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.027223 0.000450 NO RMS Force 0.006130 0.000300 NO Maximum Displacement 0.198766 0.001800 NO RMS Displacement 0.069044 0.001200 NO Predicted change in Energy=-1.538708D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022629 0.000000 0.077606 2 1 0 -0.125766 0.000000 1.171609 3 1 0 1.008398 0.000000 -0.298099 4 6 0 -1.100120 0.000000 -0.717420 5 1 0 -2.107158 0.000000 -0.265712 6 6 0 -1.100120 0.000000 -2.177780 7 6 0 -0.022629 0.000000 -2.972806 8 1 0 -0.125766 0.000000 -4.066809 9 1 0 -2.107158 0.000000 -2.629488 10 1 0 1.008398 0.000000 -2.597101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098855 0.000000 3 H 1.097346 1.856440 0.000000 4 C 1.339050 2.125512 2.149809 0.000000 5 H 2.112612 2.447817 3.115724 1.103705 0.000000 6 C 2.499550 3.488233 2.824721 1.460359 2.161047 7 C 3.050411 4.145698 2.866543 2.499550 3.416667 8 H 4.145698 5.238418 3.935671 3.488233 4.286520 9 H 3.416667 4.286520 3.891280 2.161047 2.363775 10 H 2.866543 3.935671 2.299002 2.824721 3.891280 6 7 8 9 10 6 C 0.000000 7 C 1.339050 0.000000 8 H 2.125512 1.098855 0.000000 9 H 1.103705 2.112612 2.447817 0.000000 10 H 2.149809 1.097346 1.856440 3.115724 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.525206 -0.508106 2 1 0 0.000000 2.619209 -0.404969 3 1 0 0.000000 1.149501 -1.539132 4 6 0 0.000000 0.730180 0.569386 5 1 0 0.000000 1.181888 1.576423 6 6 0 0.000000 -0.730180 0.569386 7 6 0 0.000000 -1.525206 -0.508106 8 1 0 0.000000 -2.619209 -0.404969 9 1 0 0.000000 -1.181888 1.576423 10 1 0 0.000000 -1.149501 -1.539132 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9860298 5.7473335 4.5117298 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.5983709008 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.084412 Diff= 0.748D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.600324 Diff=-0.348D+01 RMSDP= 0.738D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 1.359032 Diff=-0.241D+00 RMSDP= 0.309D-02. It= 4 PL= 0.111D-02 DiagD=F ESCF= 1.328325 Diff=-0.307D-01 RMSDP= 0.236D-03. It= 5 PL= 0.474D-03 DiagD=F ESCF= 1.336640 Diff= 0.831D-02 RMSDP= 0.975D-04. It= 6 PL= 0.205D-03 DiagD=F ESCF= 1.336611 Diff=-0.283D-04 RMSDP= 0.739D-04. It= 7 PL= 0.150D-04 DiagD=F ESCF= 1.336600 Diff=-0.111D-04 RMSDP= 0.411D-05. It= 8 PL= 0.652D-05 DiagD=F ESCF= 1.336605 Diff= 0.460D-05 RMSDP= 0.189D-05. It= 9 PL= 0.292D-05 DiagD=F ESCF= 1.336605 Diff=-0.915D-08 RMSDP= 0.172D-05. It= 10 PL= 0.277D-06 DiagD=F ESCF= 1.336605 Diff=-0.501D-08 RMSDP= 0.607D-07. Energy= 0.049120282136 NIter= 11. Dipole moment= 0.000000 0.000000 -0.013266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005631542 0.000000000 -0.004765534 2 1 0.001033589 0.000000000 -0.000565421 3 1 -0.000618484 0.000000000 -0.000272318 4 6 0.006133773 0.000000000 -0.007304631 5 1 -0.000917336 0.000000000 -0.000029044 6 6 0.006133773 0.000000000 0.007304631 7 6 -0.005631542 0.000000000 0.004765533 8 1 0.001033589 0.000000000 0.000565422 9 1 -0.000917336 0.000000000 0.000029044 10 1 -0.000618483 0.000000000 0.000272317 ------------------------------------------------------------------- Cartesian Forces: Max 0.007304631 RMS 0.003142106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012936948 RMS 0.003385134 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 0.1385120E-02 0.1947900E-02 0.7110835 Update second derivatives using D2CorL and points 2 3 Trust test= 4.82D-01 RLast= 9.68D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.18654176D-05. Quartic linear search produced a step of -0.33605. Iteration 1 RMS(Cart)= 0.02758353 RMS(Int)= 0.00015919 Iteration 2 RMS(Cart)= 0.00017873 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 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 R2 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 R3 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R4 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R5 2.75968 -0.01294 -0.02039 0.00090 -0.01949 2.74019 R6 2.53044 -0.00752 -0.00228 -0.00498 -0.00726 2.52318 R7 2.08570 0.00083 -0.00482 0.00656 0.00175 2.08745 R8 2.07653 -0.00066 -0.00152 0.00002 -0.00150 2.07503 R9 2.07368 -0.00049 -0.00106 -0.00023 -0.00129 2.07240 A1 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 A2 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A3 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A4 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A5 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A6 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A7 2.20648 -0.00410 -0.01230 -0.00048 -0.01278 2.19369 A8 1.99244 0.00163 0.00578 0.00080 0.00658 1.99903 A9 2.08427 0.00247 0.00652 -0.00032 0.00620 2.09046 A10 2.11248 0.00167 -0.00299 0.01012 0.00713 2.11961 A11 2.15647 -0.00132 -0.00341 -0.00347 -0.00688 2.14959 A12 2.01424 -0.00035 0.00641 -0.00665 -0.00025 2.01399 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.012937 0.000450 NO RMS Force 0.003385 0.000300 NO Maximum Displacement 0.077844 0.001800 NO RMS Displacement 0.027609 0.001200 NO Predicted change in Energy=-2.635065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.023005 0.000000 0.056370 2 1 0 -0.104280 0.000000 1.151418 3 1 0 0.999798 0.000000 -0.339292 4 6 0 -1.107453 0.000000 -0.722577 5 1 0 -2.112335 0.000000 -0.263864 6 6 0 -1.107453 0.000000 -2.172623 7 6 0 -0.023005 0.000000 -2.951570 8 1 0 -0.104280 0.000000 -4.046618 9 1 0 -2.112335 0.000000 -2.631336 10 1 0 0.999798 0.000000 -2.555908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098061 0.000000 3 H 1.096665 1.855049 0.000000 4 C 1.335210 2.125610 2.141825 0.000000 5 H 2.113729 2.456687 3.113047 1.104630 0.000000 6 C 2.478797 3.472118 2.793135 1.450045 2.157116 7 C 3.007940 4.103793 2.805373 2.478797 3.404271 8 H 4.103793 5.198037 3.868236 3.472118 4.282700 9 H 3.404271 4.282700 3.865079 2.157116 2.367472 10 H 2.805373 3.868236 2.216615 2.793135 3.865079 6 7 8 9 10 6 C 0.000000 7 C 1.335210 0.000000 8 H 2.125610 1.098061 0.000000 9 H 1.104630 2.113729 2.456687 0.000000 10 H 2.141825 1.096665 1.855049 3.113047 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503970 -0.510299 2 1 0 0.000000 2.599018 -0.429025 3 1 0 0.000000 1.108308 -1.533102 4 6 0 0.000000 0.725023 0.574149 5 1 0 0.000000 1.183736 1.579031 6 6 0 0.000000 -0.725023 0.574149 7 6 0 0.000000 -1.503970 -0.510299 8 1 0 0.000000 -2.599018 -0.429025 9 1 0 0.000000 -1.183736 1.579031 10 1 0 0.000000 -1.108308 -1.533102 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8104684 5.8889754 4.5900708 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8682425261 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.003124 Diff= 0.667D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.583609 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.349410 Diff=-0.234D+00 RMSDP= 0.297D-02. It= 4 PL= 0.107D-02 DiagD=F ESCF= 1.320497 Diff=-0.289D-01 RMSDP= 0.197D-03. It= 5 PL= 0.459D-03 DiagD=F ESCF= 1.328358 Diff= 0.786D-02 RMSDP= 0.777D-04. It= 6 PL= 0.197D-03 DiagD=F ESCF= 1.328339 Diff=-0.192D-04 RMSDP= 0.577D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.328332 Diff=-0.725D-05 RMSDP= 0.334D-05. It= 8 PL= 0.649D-05 DiagD=F ESCF= 1.328335 Diff= 0.307D-05 RMSDP= 0.143D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.328335 Diff=-0.580D-08 RMSDP= 0.121D-05. It= 10 PL= 0.321D-06 DiagD=F ESCF= 1.328335 Diff=-0.279D-08 RMSDP= 0.621D-07. Energy= 0.048816362940 NIter= 11. Dipole moment= 0.000000 0.000000 -0.015223 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001300096 0.000000000 0.000206182 2 1 0.000798963 0.000000000 -0.000073694 3 1 0.000497355 0.000000000 0.000150919 4 6 0.000412406 0.000000000 -0.000991502 5 1 -0.000408629 0.000000000 0.000078309 6 6 0.000412405 0.000000000 0.000991502 7 6 -0.001300095 0.000000000 -0.000206182 8 1 0.000798963 0.000000000 0.000073695 9 1 -0.000408629 0.000000000 -0.000078310 10 1 0.000497355 0.000000000 -0.000150919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001300096 RMS 0.000514648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000873484 RMS 0.000366499 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 -0.7186796E-04 0.8596638E-04 0.8360008 Update second derivatives using D2CorL and points 3 4 Trust test= 1.15D+00 RLast= 3.44D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.12797655D-06. Quartic linear search produced a step of 0.05732. Iteration 1 RMS(Cart)= 0.00412949 RMS(Int)= 0.00001368 Iteration 2 RMS(Cart)= 0.00001401 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 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 R2 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 R3 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R4 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R5 2.74019 -0.00063 -0.00112 -0.00100 -0.00212 2.73807 R6 2.52318 0.00016 -0.00042 0.00118 0.00077 2.52395 R7 2.08745 0.00040 0.00010 0.00116 0.00126 2.08870 R8 2.07503 -0.00013 -0.00009 -0.00028 -0.00036 2.07467 R9 2.07240 0.00041 -0.00007 0.00154 0.00147 2.07387 A1 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 A2 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A3 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A4 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A5 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A6 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A7 2.19369 -0.00019 -0.00073 -0.00008 -0.00082 2.19288 A8 1.99903 -0.00001 0.00038 -0.00076 -0.00039 1.99864 A9 2.09046 0.00020 0.00036 0.00085 0.00120 2.09167 A10 2.11961 0.00087 0.00041 0.00591 0.00632 2.12593 A11 2.14959 -0.00010 -0.00039 -0.00026 -0.00066 2.14893 A12 2.01399 -0.00077 -0.00001 -0.00565 -0.00567 2.00832 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000873 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.012811 0.001800 NO RMS Displacement 0.004132 0.001200 NO Predicted change in Energy=-1.241139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024057 0.000000 0.055162 2 1 0 -0.097500 0.000000 1.150572 3 1 0 0.998888 0.000000 -0.342286 4 6 0 -1.109470 0.000000 -0.723138 5 1 0 -2.115136 0.000000 -0.264538 6 6 0 -1.109470 0.000000 -2.172062 7 6 0 -0.024057 0.000000 -2.950362 8 1 0 -0.097500 0.000000 -4.045772 9 1 0 -2.115136 0.000000 -2.630662 10 1 0 0.998888 0.000000 -2.552914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097869 0.000000 3 H 1.097443 1.852212 0.000000 4 C 1.335616 2.129523 2.142480 0.000000 5 H 2.115376 2.464424 3.114994 1.105295 0.000000 6 C 2.477630 3.473324 2.791640 1.448925 2.156389 7 C 3.005524 4.101591 2.801514 2.477630 3.403860 8 H 4.101591 5.196343 3.862366 3.473324 4.285858 9 H 3.403860 4.285858 3.864429 2.156389 2.366125 10 H 2.801514 3.862366 2.210628 2.791640 3.864429 6 7 8 9 10 6 C 0.000000 7 C 1.335616 0.000000 8 H 2.129523 1.097869 0.000000 9 H 1.105295 2.115376 2.464424 0.000000 10 H 2.142480 1.097443 1.852212 3.114994 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502762 -0.510270 2 1 0 0.000000 2.598172 -0.436827 3 1 0 0.000000 1.105314 -1.533216 4 6 0 0.000000 0.724462 0.575143 5 1 0 0.000000 1.183062 1.580808 6 6 0 0.000000 -0.724462 0.575143 7 6 0 0.000000 -1.502762 -0.510270 8 1 0 0.000000 -2.598172 -0.436827 9 1 0 0.000000 -1.183062 1.580808 10 1 0 0.000000 -1.105314 -1.533216 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7660068 5.8980543 4.5934126 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8684148527 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019732 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584756 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349248 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320065 Diff=-0.292D-01 RMSDP= 0.202D-03. It= 5 PL= 0.465D-03 DiagD=F ESCF= 1.328000 Diff= 0.794D-02 RMSDP= 0.803D-04. It= 6 PL= 0.200D-03 DiagD=F ESCF= 1.327980 Diff=-0.202D-04 RMSDP= 0.599D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327972 Diff=-0.769D-05 RMSDP= 0.347D-05. It= 8 PL= 0.647D-05 DiagD=F ESCF= 1.327976 Diff= 0.325D-05 RMSDP= 0.151D-05. It= 9 PL= 0.282D-05 DiagD=F ESCF= 1.327976 Diff=-0.637D-08 RMSDP= 0.131D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327976 Diff=-0.317D-08 RMSDP= 0.632D-07. Energy= 0.048803162964 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859211 0.000000000 -0.000236297 2 1 0.000177514 0.000000000 -0.000108565 3 1 0.000070832 0.000000000 0.000073365 4 6 0.000538550 0.000000000 0.000715649 5 1 0.000072315 0.000000000 0.000049804 6 6 0.000538551 0.000000000 -0.000715648 7 6 -0.000859211 0.000000000 0.000236296 8 1 0.000177514 0.000000000 0.000108565 9 1 0.000072315 0.000000000 -0.000049804 10 1 0.000070832 0.000000000 -0.000073365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000859211 RMS 0.000332433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000654639 RMS 0.000208281 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 -0.1587173E-05 0.1458337E-04 0.1088345 Update second derivatives using D2CorL and points 4 5 Trust test= 1.06D+00 RLast= 1.28D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 9.01266162D-07. Quartic linear search produced a step of 0.07987. Iteration 1 RMS(Cart)= 0.00099768 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000134 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 2.07467 -0.00012 -0.00003 -0.00046 -0.00048 2.07419 R2 2.07387 0.00004 0.00012 0.00032 0.00044 2.07430 R3 2.52395 -0.00065 0.00006 -0.00176 -0.00169 2.52225 R4 2.08870 -0.00005 0.00010 -0.00009 0.00001 2.08872 R5 2.73807 0.00049 -0.00017 0.00159 0.00142 2.73949 R6 2.52395 -0.00065 0.00006 -0.00176 -0.00169 2.52225 R7 2.08870 -0.00005 0.00010 -0.00009 0.00001 2.08872 R8 2.07467 -0.00012 -0.00003 -0.00046 -0.00048 2.07419 R9 2.07387 0.00004 0.00012 0.00032 0.00044 2.07430 A1 2.00832 -0.00018 -0.00045 -0.00214 -0.00259 2.00573 A2 2.12593 0.00017 0.00051 0.00196 0.00247 2.12840 A3 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A4 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A5 2.19288 0.00007 -0.00007 0.00048 0.00041 2.19329 A6 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A7 2.19288 0.00007 -0.00007 0.00048 0.00041 2.19329 A8 1.99864 0.00004 -0.00003 0.00026 0.00023 1.99887 A9 2.09167 -0.00011 0.00010 -0.00073 -0.00064 2.09103 A10 2.12593 0.00017 0.00051 0.00196 0.00247 2.12840 A11 2.14893 0.00001 -0.00005 0.00018 0.00013 2.14906 A12 2.00832 -0.00018 -0.00045 -0.00214 -0.00259 2.00573 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-2.540026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025036 0.000000 0.055463 2 1 0 -0.096213 0.000000 1.150765 3 1 0 0.998339 0.000000 -0.341517 4 6 0 -1.109399 0.000000 -0.722761 5 1 0 -2.114967 0.000000 -0.263931 6 6 0 -1.109399 0.000000 -2.172439 7 6 0 -0.025036 0.000000 -2.950663 8 1 0 -0.096213 0.000000 -4.045965 9 1 0 -2.114967 0.000000 -2.631269 10 1 0 0.998339 0.000000 -2.553683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097612 0.000000 3 H 1.097675 1.850662 0.000000 4 C 1.334720 2.129941 2.141940 0.000000 5 H 2.114196 2.465104 3.114273 1.105302 0.000000 6 C 2.477780 3.474224 2.791923 1.449678 2.157213 7 C 3.006127 4.102046 2.802667 2.477780 3.403872 8 H 4.102046 5.196731 3.862768 3.474224 4.287091 9 H 3.403872 4.287091 3.864665 2.157213 2.367337 10 H 2.802667 3.862768 2.212166 2.791923 3.864665 6 7 8 9 10 6 C 0.000000 7 C 1.334720 0.000000 8 H 2.129941 1.097612 0.000000 9 H 1.105302 2.114196 2.465104 0.000000 10 H 2.141940 1.097675 1.850662 3.114273 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503063 -0.509594 2 1 0 0.000000 2.598365 -0.438417 3 1 0 0.000000 1.106083 -1.532969 4 6 0 0.000000 0.724839 0.574769 5 1 0 0.000000 1.183669 1.580337 6 6 0 0.000000 -0.724839 0.574769 7 6 0 0.000000 -1.503063 -0.509594 8 1 0 0.000000 -2.598365 -0.438417 9 1 0 0.000000 -1.183669 1.580337 10 1 0 0.000000 -1.106083 -1.532969 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7905063 5.8950832 4.5928071 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8722828922 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.018010 Diff= 0.682D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584743 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349238 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320024 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.466D-03 DiagD=F ESCF= 1.327966 Diff= 0.794D-02 RMSDP= 0.811D-04. It= 6 PL= 0.201D-03 DiagD=F ESCF= 1.327945 Diff=-0.205D-04 RMSDP= 0.607D-04. It= 7 PL= 0.151D-04 DiagD=F ESCF= 1.327937 Diff=-0.785D-05 RMSDP= 0.352D-05. It= 8 PL= 0.645D-05 DiagD=F ESCF= 1.327941 Diff= 0.331D-05 RMSDP= 0.154D-05. It= 9 PL= 0.281D-05 DiagD=F ESCF= 1.327941 Diff=-0.657D-08 RMSDP= 0.134D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327941 Diff=-0.330D-08 RMSDP= 0.636D-07. Energy= 0.048801870983 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016318 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473315 0.000000000 0.000141974 2 1 -0.000051027 0.000000000 0.000067538 3 1 0.000004129 0.000000000 -0.000000909 4 6 -0.000424057 0.000000000 -0.000320046 5 1 -0.000002360 0.000000000 -0.000056264 6 6 -0.000424057 0.000000000 0.000320046 7 6 0.000473316 0.000000000 -0.000141975 8 1 -0.000051028 0.000000000 -0.000067538 9 1 -0.000002360 0.000000000 0.000056264 10 1 0.000004129 0.000000000 0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473316 RMS 0.000189172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000468062 RMS 0.000129702 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 0.2498226E-05 0.4246248E-05 0.5883374 Update second derivatives using D2CorL and points 5 6 Trust test= 5.09D-01 RLast= 5.96D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.23246317D-08. Quartic linear search produced a step of -0.32951. Iteration 1 RMS(Cart)= 0.00027852 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07419 0.00007 0.00016 0.00000 0.00016 2.07435 R2 2.07430 0.00000 -0.00014 0.00005 -0.00009 2.07421 R3 2.52225 0.00047 0.00056 0.00010 0.00065 2.52291 R4 2.08872 -0.00002 0.00000 -0.00008 -0.00008 2.08863 R5 2.73949 -0.00017 -0.00047 0.00009 -0.00038 2.73911 R6 2.52225 0.00047 0.00056 0.00010 0.00065 2.52291 R7 2.08872 -0.00002 0.00000 -0.00008 -0.00008 2.08863 R8 2.07419 0.00007 0.00016 0.00000 0.00016 2.07435 R9 2.07430 0.00000 -0.00014 0.00005 -0.00009 2.07421 A1 2.00573 0.00003 0.00085 -0.00030 0.00055 2.00628 A2 2.12840 -0.00006 -0.00081 0.00015 -0.00066 2.12773 A3 2.14906 0.00003 -0.00004 0.00015 0.00011 2.14917 A4 2.09103 0.00007 0.00021 0.00007 0.00028 2.09131 A5 2.19329 -0.00003 -0.00014 -0.00002 -0.00015 2.19313 A6 1.99887 -0.00004 -0.00007 -0.00005 -0.00013 1.99874 A7 2.19329 -0.00003 -0.00014 -0.00002 -0.00015 2.19313 A8 1.99887 -0.00004 -0.00007 -0.00005 -0.00013 1.99874 A9 2.09103 0.00007 0.00021 0.00007 0.00028 2.09131 A10 2.12840 -0.00006 -0.00081 0.00015 -0.00066 2.12773 A11 2.14906 0.00003 -0.00004 0.00015 0.00011 2.14917 A12 2.00573 0.00003 0.00085 -0.00030 0.00055 2.00628 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000468 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.000547 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-4.456330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024746 0.000000 0.055396 2 1 0 -0.096486 0.000000 1.150749 3 1 0 0.998566 0.000000 -0.341610 4 6 0 -1.109511 0.000000 -0.722863 5 1 0 -2.115098 0.000000 -0.264181 6 6 0 -1.109511 0.000000 -2.172337 7 6 0 -0.024746 0.000000 -2.950596 8 1 0 -0.096486 0.000000 -4.045949 9 1 0 -2.115098 0.000000 -2.631019 10 1 0 0.998566 0.000000 -2.553590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097699 0.000000 3 H 1.097626 1.851020 0.000000 4 C 1.335066 2.129939 2.142275 0.000000 5 H 2.114639 2.465120 3.114627 1.105258 0.000000 6 C 2.477804 3.474064 2.792052 1.449475 2.156912 7 C 3.005993 4.101973 2.802495 2.477804 3.403880 8 H 4.101973 5.196697 3.862806 3.474064 4.286789 9 H 3.403880 4.286789 3.864751 2.156912 2.366839 10 H 2.802495 3.862806 2.211981 2.792052 3.864751 6 7 8 9 10 6 C 0.000000 7 C 1.335066 0.000000 8 H 2.129939 1.097699 0.000000 9 H 1.105258 2.114639 2.465120 0.000000 10 H 2.142275 1.097626 1.851020 3.114627 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 1 0 0.000000 2.598349 -0.438084 3 1 0 0.000000 1.105990 -1.533137 4 6 0 0.000000 0.724737 0.574940 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 6 0 0.000000 -1.502996 -0.509824 8 1 0 0.000000 -2.598349 -0.438084 9 1 0 0.000000 -1.183419 1.580527 10 1 0 0.000000 -1.105990 -1.533137 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802144 5.8957805 4.5927278 Standard basis: VSTO-3G (5D, 7F) There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 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 56.8694541855 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) 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= 5.019747 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584920 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349238 Diff=-0.236D+00 RMSDP= 0.299D-02. It= 4 PL= 0.109D-02 DiagD=F ESCF= 1.320005 Diff=-0.292D-01 RMSDP= 0.203D-03. It= 5 PL= 0.468D-03 DiagD=F ESCF= 1.327953 Diff= 0.795D-02 RMSDP= 0.806D-04. It= 6 PL= 0.202D-03 DiagD=F ESCF= 1.327933 Diff=-0.204D-04 RMSDP= 0.602D-04. It= 7 PL= 0.152D-04 DiagD=F ESCF= 1.327925 Diff=-0.776D-05 RMSDP= 0.349D-05. It= 8 PL= 0.652D-05 DiagD=F ESCF= 1.327928 Diff= 0.328D-05 RMSDP= 0.152D-05. It= 9 PL= 0.284D-05 DiagD=F ESCF= 1.327928 Diff=-0.646D-08 RMSDP= 0.133D-05. It= 10 PL= 0.317D-06 DiagD=F ESCF= 1.327928 Diff=-0.323D-08 RMSDP= 0.634D-07. Energy= 0.048801423097 NIter= 11. Dipole moment= 0.000000 0.000000 -0.016319 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003898 0.000000000 -0.000019728 2 1 0.000000298 0.000000000 0.000005972 3 1 -0.000000843 0.000000000 0.000005754 4 6 -0.000008867 0.000000000 0.000014637 5 1 0.000005512 0.000000000 -0.000003926 6 6 -0.000008866 0.000000000 -0.000014637 7 6 0.000003899 0.000000000 0.000019728 8 1 0.000000298 0.000000000 -0.000005972 9 1 0.000005511 0.000000000 0.000003927 10 1 -0.000000843 0.000000000 -0.000005755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019728 RMS 0.000007360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007284 RMS 0.000004025 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 -0.4571535E-08 0.3819355E-07 0.1196939 Update second derivatives using D2CorL and points 6 7 Trust test= 1.01D+00 RLast= 1.69D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.00607130D-10. Quartic linear search produced a step of 0.00560. Iteration 1 RMS(Cart)= 0.00002970 RMS(Int)= 0.00000000 Iteration 2 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 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 R2 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R3 2.52291 0.00000 0.00000 -0.00001 0.00000 2.52291 R4 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R5 2.73911 0.00000 0.00000 0.00002 0.00001 2.73912 R6 2.52291 0.00000 0.00000 -0.00001 0.00000 2.52291 R7 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R8 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 R9 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 A1 2.00628 0.00000 0.00000 -0.00003 -0.00003 2.00626 A2 2.12773 0.00000 0.00000 -0.00001 -0.00002 2.12772 A3 2.14917 0.00001 0.00000 0.00004 0.00004 2.14921 A4 2.09131 0.00000 0.00000 0.00002 0.00003 2.09134 A5 2.19313 -0.00001 0.00000 -0.00003 -0.00004 2.19310 A6 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A7 2.19313 -0.00001 0.00000 -0.00003 -0.00004 2.19310 A8 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A9 2.09131 0.00000 0.00000 0.00002 0.00003 2.09134 A10 2.12773 0.00000 0.00000 -0.00001 -0.00002 2.12772 A11 2.14917 0.00001 0.00000 0.00004 0.00004 2.14921 A12 2.00628 0.00000 0.00000 -0.00003 -0.00003 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000066 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.110968D-09 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) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,9) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9516 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9101 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1383 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8233 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6574 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5193 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.6574 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.5193 -DE/DX = 0.0 ! ! A9 A(7,6,9) 119.8233 -DE/DX = 0.0 ! ! A10 A(6,7,8) 121.9101 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1383 -DE/DX = 0.0 ! ! A12 A(8,7,10) 114.9516 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,9) 180.0 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(4,6,7,8) 180.0 -DE/DX = 0.0 ! ! D8 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D9 D(9,6,7,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024746 0.000000 0.055396 2 1 0 -0.096486 0.000000 1.150749 3 1 0 0.998566 0.000000 -0.341610 4 6 0 -1.109511 0.000000 -0.722863 5 1 0 -2.115098 0.000000 -0.264181 6 6 0 -1.109511 0.000000 -2.172337 7 6 0 -0.024746 0.000000 -2.950596 8 1 0 -0.096486 0.000000 -4.045949 9 1 0 -2.115098 0.000000 -2.631019 10 1 0 0.998566 0.000000 -2.553590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097699 0.000000 3 H 1.097626 1.851020 0.000000 4 C 1.335066 2.129939 2.142275 0.000000 5 H 2.114639 2.465120 3.114627 1.105258 0.000000 6 C 2.477804 3.474064 2.792052 1.449475 2.156912 7 C 3.005993 4.101973 2.802495 2.477804 3.403880 8 H 4.101973 5.196697 3.862806 3.474064 4.286789 9 H 3.403880 4.286789 3.864751 2.156912 2.366839 10 H 2.802495 3.862806 2.211981 2.792052 3.864751 6 7 8 9 10 6 C 0.000000 7 C 1.335066 0.000000 8 H 2.129939 1.097699 0.000000 9 H 1.105258 2.114639 2.465120 0.000000 10 H 2.142275 1.097626 1.851020 3.114627 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.502996 -0.509824 2 1 0 0.000000 2.598349 -0.438084 3 1 0 0.000000 1.105990 -1.533137 4 6 0 0.000000 0.724737 0.574940 5 1 0 0.000000 1.183419 1.580527 6 6 0 0.000000 -0.724737 0.574940 7 6 0 0.000000 -1.502996 -0.509824 8 1 0 0.000000 -2.598349 -0.438084 9 1 0 0.000000 -1.183419 1.580527 10 1 0 0.000000 -1.105990 -1.533137 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802144 5.8957805 4.5927278 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32739 -1.12527 -0.88835 -0.70106 -0.61968 Alpha occ. eigenvalues -- -0.55139 -0.51394 -0.44831 -0.44171 -0.43754 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14521 0.15732 Alpha virt. eigenvalues -- 0.16930 0.18712 0.18933 0.20811 0.21073 Alpha virt. eigenvalues -- 0.21979 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207967 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887336 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888029 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136327 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880341 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136327 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.207967 0.000000 0.000000 0.000000 8 H 0.000000 0.887336 0.000000 0.000000 9 H 0.000000 0.000000 0.880341 0.000000 10 H 0.000000 0.000000 0.000000 0.888029 Mulliken atomic charges: 1 1 C -0.207967 2 H 0.112664 3 H 0.111971 4 C -0.136327 5 H 0.119659 6 C -0.136327 7 C -0.207967 8 H 0.112664 9 H 0.119659 10 H 0.111971 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016668 2 H 0.000000 3 H 0.000000 4 C -0.016668 5 H 0.000000 6 C -0.016668 7 C 0.016668 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 C,6,B6,4,A5,1,D4,0 H,7,B7,6,A6,4,D5,0 H,6,B8,4,A7,1,D6,0 H,7,B9,6,A8,4,D7,0 Variables: B1=1.09769912 B2=1.09762581 B3=1.3350661 B4=1.10525764 B5=1.44947466 B6=1.3350661 B7=1.09769912 B8=1.10525764 B9=1.09762581 A1=114.9515869 A2=123.13829012 A3=119.82331168 A4=125.65736289 A5=125.65736289 A6=121.91012299 A7=114.51932543 A8=123.13829012 D1=180. D2=180. D3=0. D4=0. D5=180. D6=180. D7=0. 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|22-Mar-2011|0||# opt am1 geom=c onnectivity||Title Card Required||0,1|C,-0.02474627,0.,0.0553964018|H, -0.0964864612,0.,1.1507487196|H,0.9985662758,0.,-0.3416096975|C,-1.109 5109065,0.,-0.7228626677|H,-2.115097901,0.,-0.2641805899|C,-1.10951090 65,0.,-2.1723373323|C,-0.02474627,0.,-2.9505964018|H,-0.0964864612,0., -4.0459487196|H,-2.115097901,0.,-2.6310194101|H,0.9985662758,0.,-2.553 5903025||Version=IA32W-G03RevE.01|State=1-A1|HF=0.0488014|RMSD=0.000e+ 000|RMSF=7.360e-006|Thermal=0.|Dipole=0.0163188,0.,0.|PG=C02V [SGV(C4H 6)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 49.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 13:20:06 2011.