Entering Link 1 = C:\G03W\l1.exe PID= 1056. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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=H:\comp lab\DielsAlder\Reactants\km508_butadiene_optgfprint.chk -------------------------------------------- # opt am1 geom=connectivity pop=full gfprint -------------------------------------------- 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=1,24=100,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=3/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=3/1; 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=3/1; 99//99; --------------------------------------- geometry optimisation for cis-butadiene --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.46753 -0.351 -1.17498 H -1.93437 -0.351 -2.10268 H -3.53753 -0.351 -1.17498 C -1.79226 -0.351 0. H -2.32542 -0.351 0.9277 C -0.25226 -0.351 0. H 0.28091 -0.351 0.9277 C 0.42999 -0.351 -1.17094 H -0.09766 -0.351 -2.1018 H 1.49997 -0.351 -1.16459 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) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 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) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D6 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D7 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D9 D(7,6,8,9) 180.0 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 -2.467532 -0.350997 -1.174977 2 1 0 -1.934369 -0.350997 -2.102682 3 1 0 -3.537532 -0.350997 -1.174977 4 6 0 -1.792258 -0.350997 0.000000 5 1 0 -2.325422 -0.350997 0.927705 6 6 0 -0.252258 -0.350997 0.000000 7 1 0 0.280906 -0.350997 0.927705 8 6 0 0.429985 -0.350997 -1.170944 9 1 0 -0.097657 -0.350997 -2.101801 10 1 0 1.499967 -0.350997 -1.164587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.460518 3.753756 4.359099 2.271265 2.606327 8 C 2.897521 2.541320 3.967520 2.511867 3.463611 9 H 2.544663 1.836712 3.562547 2.699859 3.760431 10 H 3.967512 3.560152 5.037510 3.492135 4.360193 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.487923 -1.469221 0.000000 2 1 0 0.568088 -1.641676 0.000000 3 1 0 -1.163637 -2.298866 0.000000 4 6 0 -0.972523 -0.203627 0.000000 5 1 0 -2.028534 -0.031172 0.000000 6 6 0 0.000000 0.990442 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 6 0 1.338757 0.779971 0.000000 9 1 0 1.727303 -0.216990 0.000000 10 1 0 2.009529 1.613616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: VSTO-3G (5D, 7F) AO basis set: Atom C1 Shell 1 SP 3 bf 1 - 4 -0.922040531036 -2.776425796411 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H2 Shell 2 S 3 bf 5 - 5 1.073531209727 -3.102317740751 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H3 Shell 3 S 3 bf 6 - 6 -2.198954607814 -4.344227633424 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C4 Shell 4 SP 3 bf 7 - 10 -1.837801568448 -0.384798373707 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H5 Shell 5 S 3 bf 11 - 11 -3.833373309210 -0.058906429366 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C6 Shell 6 SP 3 bf 12 - 15 0.000000000000 1.871664083302 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H7 Shell 7 S 3 bf 16 - 16 -0.723040355307 3.759976773137 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom C8 Shell 8 SP 3 bf 17 - 20 2.529883278536 1.473932275986 0.000000000000 0.2941249355D+01 -0.9996722919D-01 0.1559162750D+00 0.6834830964D+00 0.3995128261D+00 0.6076837186D+00 0.2222899159D+00 0.7001154689D+00 0.3919573931D+00 Atom H9 Shell 9 S 3 bf 21 - 21 3.264130104711 -0.410051213651 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 Atom H10 Shell 10 S 3 bf 22 - 22 3.797459883580 3.049293109037 0.000000000000 0.3425250914D+01 0.1543289673D+00 0.6239137298D+00 0.5353281423D+00 0.1688554040D+00 0.4446345422D+00 There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.9369936556 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.689D+00 DiagD=T ESCF= 5.585488 Diff= 0.125D+01 RMSDP= 0.302D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 2.007849 Diff=-0.358D+01 RMSDP= 0.784D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.747099 Diff=-0.261D+00 RMSDP= 0.333D-02. It= 4 PL= 0.761D-03 DiagD=F ESCF= 1.713546 Diff=-0.336D-01 RMSDP= 0.332D-03. It= 5 PL= 0.358D-03 DiagD=F ESCF= 1.722419 Diff= 0.887D-02 RMSDP= 0.155D-03. 3-point extrapolation. It= 6 PL= 0.168D-03 DiagD=F ESCF= 1.722363 Diff=-0.559D-04 RMSDP= 0.133D-03. It= 7 PL= 0.854D-03 DiagD=F ESCF= 1.721594 Diff=-0.769D-03 RMSDP= 0.415D-03. It= 8 PL= 0.451D-03 DiagD=F ESCF= 1.722465 Diff= 0.871D-03 RMSDP= 0.200D-03. It= 9 PL= 0.209D-03 DiagD=F ESCF= 1.722374 Diff=-0.908D-04 RMSDP= 0.175D-03. It= 10 PL= 0.118D-04 DiagD=F ESCF= 1.722326 Diff=-0.480D-04 RMSDP= 0.748D-05. It= 11 PL= 0.503D-05 DiagD=F ESCF= 1.722347 Diff= 0.206D-04 RMSDP= 0.360D-05. 3-point extrapolation. It= 12 PL= 0.258D-05 DiagD=F ESCF= 1.722347 Diff=-0.281D-07 RMSDP= 0.337D-05. It= 13 PL= 0.364D-04 DiagD=F ESCF= 1.722345 Diff=-0.217D-05 RMSDP= 0.255D-04. It= 14 PL= 0.183D-04 DiagD=F ESCF= 1.722347 Diff= 0.260D-05 RMSDP= 0.125D-04. It= 15 PL= 0.892D-05 DiagD=F ESCF= 1.722347 Diff=-0.336D-06 RMSDP= 0.119D-04. It= 16 PL= 0.742D-06 DiagD=F ESCF= 1.722347 Diff=-0.205D-06 RMSDP= 0.182D-06. It= 17 PL= 0.297D-06 DiagD=F ESCF= 1.722347 Diff= 0.978D-07 RMSDP= 0.786D-07. Energy= 0.063296317197 NIter= 18. Dipole moment= -0.001675 0.000477 0.000000 ********************************************************************** 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 -- -1.31356 -1.12253 -0.87865 -0.71359 -0.62562 Alpha occ. eigenvalues -- -0.54542 -0.51580 -0.45731 -0.44312 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07540 0.13926 0.15428 0.16391 Alpha virt. eigenvalues -- 0.17277 0.18751 0.19450 0.20388 0.20887 Alpha virt. eigenvalues -- 0.21772 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -1.31356 -1.12253 -0.87865 -0.71359 -0.62562 1 1 C 1S 0.39645 -0.49396 0.38104 -0.26896 0.05120 2 1PX -0.02091 0.07230 0.06381 -0.15628 -0.34126 3 1PY 0.13412 -0.07789 -0.14360 0.25556 -0.19019 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.15005 -0.14750 0.22956 -0.23013 -0.19755 6 3 H 1S 0.11903 -0.19227 0.20289 -0.19387 0.27013 7 4 C 1S 0.50214 -0.34727 -0.34114 0.34857 -0.00487 8 1PX 0.10772 0.02908 0.04420 -0.20748 -0.39882 9 1PY -0.02843 0.21357 -0.28271 -0.03658 -0.10989 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.15277 -0.13531 -0.19717 0.28494 0.24797 12 6 C 1S 0.50231 0.34688 -0.34111 -0.34857 -0.00491 13 1PX 0.04966 0.20374 0.28554 0.00669 0.02597 14 1PY -0.09917 0.07319 0.01455 -0.20908 0.41348 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15304 0.13565 -0.19683 -0.28415 0.24869 17 8 C 1S 0.39601 0.49473 0.37992 0.26995 0.05020 18 1PX -0.13545 -0.09120 0.15330 0.28351 0.11364 19 1PY -0.00729 0.05444 -0.03294 -0.09916 0.37344 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.14974 0.14798 0.22918 0.23067 -0.19824 22 10 H 1S 0.11895 0.19260 0.20208 0.19494 0.26907 6 7 8 9 10 (A')--O (A')--O (A')--O (A')--O (A")--O EIGENVALUES -- -0.54542 -0.51580 -0.45731 -0.44312 -0.42842 1 1 C 1S -0.01184 0.03660 -0.01148 -0.00650 0.00000 2 1PX -0.26894 0.26456 0.40371 0.22255 0.00000 3 1PY 0.34716 0.38684 -0.13458 0.21206 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43693 5 2 H 1S -0.28167 0.14399 0.33517 0.20238 0.00000 6 3 H 1S -0.09066 -0.35550 -0.13760 -0.29427 0.00000 7 4 C 1S 0.00666 0.04696 0.05988 -0.04762 0.00000 8 1PX 0.15142 0.25273 -0.24242 -0.35714 0.00000 9 1PY -0.41262 -0.16356 0.20870 -0.28592 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55623 11 5 H 1S -0.16876 -0.19253 0.29441 0.24633 0.00000 12 6 C 1S 0.00632 -0.04742 -0.06110 -0.04716 0.00000 13 1PX 0.43332 -0.21417 0.26056 0.19906 0.00000 14 1PY -0.06308 0.21172 -0.18471 0.41423 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.55601 16 7 H 1S -0.16755 0.19145 -0.28892 0.25522 0.00000 17 8 C 1S -0.01150 -0.03628 0.01154 -0.00774 0.00000 18 1PX -0.39348 0.32548 -0.22102 -0.15384 0.00000 19 1PY 0.19007 0.34091 0.36070 -0.26868 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43653 21 9 H 1S -0.28060 -0.14467 -0.33115 0.20923 0.00000 22 10 H 1S -0.08982 0.35779 0.13019 -0.29564 0.00000 11 12 13 14 15 (A")--O (A")--V (A")--V (A')--V (A')--V EIGENVALUES -- -0.34550 0.01875 0.07540 0.13926 0.15428 1 1 C 1S 0.00000 0.00000 0.00000 0.13721 0.09926 2 1PX 0.00000 0.00000 0.00000 -0.19491 0.30132 3 1PY 0.00000 0.00000 0.00000 -0.04725 -0.02552 4 1PZ -0.55691 0.55643 0.43513 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.07555 -0.35238 6 3 H 1S 0.00000 0.00000 0.00000 -0.30612 0.07667 7 4 C 1S 0.00000 0.00000 0.00000 -0.36419 -0.15889 8 1PX 0.00000 0.00000 0.00000 -0.28596 0.27163 9 1PY 0.00000 0.00000 0.00000 -0.33723 -0.06820 10 1PZ -0.43532 -0.43691 -0.55698 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.11336 0.41284 12 6 C 1S 0.00000 0.00000 0.00000 0.36491 -0.15634 13 1PX 0.00000 0.00000 0.00000 -0.26836 0.12523 14 1PY 0.00000 0.00000 0.00000 -0.35007 -0.24805 15 1PZ 0.43550 -0.43655 0.55733 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.11063 0.40826 17 8 C 1S 0.00000 0.00000 0.00000 -0.13971 0.09672 18 1PX 0.00000 0.00000 0.00000 -0.00358 0.09071 19 1PY 0.00000 0.00000 0.00000 -0.20143 -0.28634 20 1PZ 0.55740 0.55581 -0.43569 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.07530 -0.34795 22 10 H 1S 0.00000 0.00000 0.00000 0.30790 0.07458 16 17 18 19 20 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.16391 0.17277 0.18751 0.19450 0.20388 1 1 C 1S -0.19009 -0.38756 0.26035 0.14196 -0.12593 2 1PX -0.18162 0.04657 0.06414 0.21066 0.35287 3 1PY -0.13245 0.18251 -0.33295 0.39694 -0.26848 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.32766 0.25637 -0.32791 -0.19410 -0.19781 6 3 H 1S -0.04546 0.45081 -0.36601 0.25046 0.08570 7 4 C 1S 0.25785 0.00871 0.19197 -0.08176 0.31296 8 1PX -0.23350 0.11359 0.00226 -0.26931 -0.12869 9 1PY -0.05491 -0.14470 0.11753 0.24646 -0.27453 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.41874 0.11495 -0.15278 -0.18791 -0.26193 12 6 C 1S -0.25765 0.01005 -0.19243 -0.07997 0.31178 13 1PX -0.00138 0.16630 0.11393 -0.29591 0.22721 14 1PY -0.24367 -0.07919 0.02614 0.21415 0.17265 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.42373 0.11223 0.15272 -0.18950 -0.25913 17 8 C 1S 0.18693 -0.38807 -0.26099 0.14210 -0.12137 18 1PX -0.08935 -0.16607 -0.34102 -0.34242 0.32898 19 1PY -0.21074 -0.07964 -0.00820 -0.29339 -0.27129 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S -0.33070 0.25922 0.32776 -0.19843 -0.18564 22 10 H 1S 0.05038 0.44709 0.36856 0.25222 0.07605 21 22 (A')--V (A')--V EIGENVALUES -- 0.20887 0.21772 1 1 C 1S 0.13735 -0.19839 2 1PX -0.38478 -0.09771 3 1PY 0.11361 -0.33683 4 1PZ 0.00000 0.00000 5 2 H 1S 0.21626 0.15365 6 3 H 1S -0.19328 -0.10355 7 4 C 1S -0.03959 0.11732 8 1PX 0.16319 0.41433 9 1PY 0.42850 -0.24912 10 1PZ 0.00000 0.00000 11 5 H 1S 0.08261 0.24075 12 6 C 1S 0.05407 -0.11660 13 1PX 0.39849 -0.32603 14 1PY 0.25392 0.35334 15 1PZ 0.00000 0.00000 16 7 H 1S -0.09315 -0.23960 17 8 C 1S -0.14465 0.19666 18 1PX 0.20800 -0.30727 19 1PY -0.36187 -0.16719 20 1PZ 0.00000 0.00000 21 9 H 1S -0.22198 -0.15397 22 10 H 1S 0.19527 0.10461 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.24594 2 1PX 0.02332 1.01089 3 1PY -0.06266 0.01841 0.95881 4 1PZ 0.00000 0.00000 0.00000 1.00210 5 2 H 1S 0.55010 0.79685 -0.13373 0.00000 0.88466 6 3 H 1S 0.55400 -0.51208 -0.62399 0.00000 -0.09455 7 4 C 1S 0.29577 -0.17195 0.47143 0.00000 -0.03135 8 1PX 0.18626 0.03998 0.27177 0.00000 -0.02246 9 1PY -0.44383 0.25908 -0.52707 0.00000 0.06845 10 1PZ 0.00000 0.00000 0.00000 0.97093 0.00000 11 5 H 1S -0.04340 0.02683 -0.07090 0.00000 0.10280 12 6 C 1S -0.01896 -0.00089 -0.03349 0.00000 -0.02308 13 1PX 0.02026 -0.00341 0.04257 0.00000 0.02201 14 1PY 0.03081 -0.01908 0.03907 0.00000 0.02854 15 1PZ 0.00000 0.00000 0.00000 0.00081 0.00000 16 7 H 1S 0.03694 -0.02108 0.05440 0.00000 0.00721 17 8 C 1S -0.02784 -0.02233 -0.00352 0.00000 0.00387 18 1PX -0.00113 -0.01719 0.00839 0.00000 -0.01378 19 1PY 0.02258 0.02988 -0.00903 0.00000 -0.01114 20 1PZ 0.00000 0.00000 0.00000 -0.23937 0.00000 21 9 H 1S 0.00374 0.00772 0.01572 0.00000 0.05777 22 10 H 1S 0.00991 0.01524 -0.00482 0.00000 -0.00313 6 7 8 9 10 6 3 H 1S 0.88598 7 4 C 1S -0.04619 1.23749 8 1PX -0.03286 -0.05219 0.97924 9 1PY 0.05314 0.02293 -0.02045 0.92415 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99778 11 5 H 1S -0.02663 0.56963 -0.77552 0.15393 0.00000 12 6 C 1S 0.05742 0.24611 0.28804 0.35081 0.00000 13 1PX -0.05437 -0.28415 -0.22125 -0.37606 0.00000 14 1PY -0.07344 -0.35266 -0.37728 -0.37808 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.23937 16 7 H 1S -0.02750 -0.04991 -0.05318 -0.06424 0.00000 17 8 C 1S 0.00990 -0.01886 -0.02627 -0.02620 0.00000 18 1PX 0.00779 0.03277 0.03318 0.05031 0.00000 19 1PY -0.01381 0.00791 -0.01113 0.00331 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00033 21 9 H 1S -0.00308 -0.02293 -0.02346 -0.02718 0.00000 22 10 H 1S 0.00610 0.05725 0.06088 0.06833 0.00000 11 12 13 14 15 11 5 H 1S 0.87221 12 6 C 1S -0.05004 1.23752 13 1PX 0.05183 -0.03332 0.93478 14 1PY 0.06515 0.04555 -0.02973 0.96919 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99762 16 7 H 1S -0.01249 0.56874 -0.30898 0.72863 0.00000 17 8 C 1S 0.03686 0.29580 0.47261 -0.09103 0.00000 18 1PX -0.05769 -0.49702 -0.61022 0.13506 0.00000 19 1PY 0.00933 0.06971 0.12041 0.12328 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97092 21 9 H 1S 0.00697 -0.03121 -0.07165 0.00804 0.00000 22 10 H 1S -0.02737 -0.04638 -0.05867 0.02128 0.00000 16 17 18 19 20 16 7 H 1S 0.87297 17 8 C 1S -0.04323 1.24590 18 1PX 0.07452 0.06616 0.95349 19 1PY -0.01112 -0.00960 0.00617 1.01607 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00250 21 9 H 1S 0.10285 0.54986 0.29710 -0.75161 0.00000 22 10 H 1S -0.02688 0.55427 0.50329 0.63081 0.00000 21 22 21 9 H 1S 0.88491 22 10 H 1S -0.09456 0.88580 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24594 2 1PX 0.00000 1.01089 3 1PY 0.00000 0.00000 0.95881 4 1PZ 0.00000 0.00000 0.00000 1.00210 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88466 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88598 7 4 C 1S 0.00000 1.23749 8 1PX 0.00000 0.00000 0.97924 9 1PY 0.00000 0.00000 0.00000 0.92415 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99778 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.87221 12 6 C 1S 0.00000 1.23752 13 1PX 0.00000 0.00000 0.93478 14 1PY 0.00000 0.00000 0.00000 0.96919 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99762 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.87297 17 8 C 1S 0.00000 1.24590 18 1PX 0.00000 0.00000 0.95349 19 1PY 0.00000 0.00000 0.00000 1.01607 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00250 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88491 22 10 H 1S 0.00000 0.88580 Gross orbital populations: 1 1 1 C 1S 1.24594 2 1PX 1.01089 3 1PY 0.95881 4 1PZ 1.00210 5 2 H 1S 0.88466 6 3 H 1S 0.88598 7 4 C 1S 1.23749 8 1PX 0.97924 9 1PY 0.92415 10 1PZ 0.99778 11 5 H 1S 0.87221 12 6 C 1S 1.23752 13 1PX 0.93478 14 1PY 0.96919 15 1PZ 0.99762 16 7 H 1S 0.87297 17 8 C 1S 1.24590 18 1PX 0.95349 19 1PY 1.01607 20 1PZ 1.00250 21 9 H 1S 0.88491 22 10 H 1S 0.88580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217739 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884659 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885981 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138652 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872213 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139108 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 0.872968 0.000000 0.000000 0.000000 8 C 0.000000 4.217968 0.000000 0.000000 9 H 0.000000 0.000000 0.884910 0.000000 10 H 0.000000 0.000000 0.000000 0.885802 Mulliken atomic charges: 1 1 C -0.217739 2 H 0.115341 3 H 0.114019 4 C -0.138652 5 H 0.127787 6 C -0.139108 7 H 0.127032 8 C -0.217968 9 H 0.115090 10 H 0.114198 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011621 2 H 0.000000 3 H 0.000000 4 C -0.010865 5 H 0.000000 6 C -0.012075 7 H 0.000000 8 C 0.011320 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 0.023091016 0.000000000 0.045571519 2 1 0.000476787 0.000000000 -0.020535083 3 1 -0.019241358 0.000000000 -0.004729761 4 6 0.057758665 0.000000000 -0.040275052 5 1 -0.001737757 0.000000000 0.019548529 6 6 -0.056779542 0.000000000 -0.039472873 7 1 0.001581155 0.000000000 0.019914796 8 6 -0.024032884 0.000000000 0.045135437 9 1 -0.000360629 0.000000000 -0.020569808 10 1 0.019244547 0.000000000 -0.004587703 ------------------------------------------------------------------- Cartesian Forces: Max 0.057758665 RMS 0.024068195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.060347352 RMS 0.017029552 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= 5.19251842D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10643687 RMS(Int)= 0.00546851 Iteration 2 RMS(Cart)= 0.00774062 RMS(Int)= 0.00001530 Iteration 3 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000001 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 0.01804 0.00000 0.04844 0.04844 2.07045 R2 2.02201 0.01924 0.00000 0.05045 0.05045 2.07246 R3 2.56096 -0.01976 0.00000 -0.03785 -0.03785 2.52311 R4 2.02201 0.01781 0.00000 0.04907 0.04907 2.07108 R5 2.91018 -0.06035 0.00000 -0.21195 -0.21195 2.69823 R6 2.02201 0.01805 0.00000 0.04964 0.04964 2.07164 R7 2.56096 -0.01985 0.00000 -0.03797 -0.03797 2.52298 R8 2.02201 0.01807 0.00000 0.04853 0.04853 2.07054 R9 2.02201 0.01922 0.00000 0.05040 0.05040 2.07240 A1 2.09241 -0.00981 0.00000 -0.05901 -0.05901 2.03340 A2 2.09836 0.01005 0.00000 0.04777 0.04777 2.14613 A3 2.09241 -0.00024 0.00000 0.01124 0.01124 2.10366 A4 2.09836 -0.00332 0.00000 0.00738 0.00738 2.10573 A5 2.09241 0.02328 0.00000 0.07543 0.07543 2.16784 A6 2.09241 -0.01997 0.00000 -0.08280 -0.08280 2.00961 A7 2.09241 -0.01977 0.00000 -0.08258 -0.08258 2.00983 A8 2.09836 0.02225 0.00000 0.07108 0.07108 2.16944 A9 2.09241 -0.00248 0.00000 0.01150 0.01150 2.10392 A10 2.09836 0.01008 0.00000 0.04823 0.04823 2.14659 A11 2.09241 -0.00029 0.00000 0.01077 0.01077 2.10319 A12 2.09241 -0.00979 0.00000 -0.05900 -0.05900 2.03341 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.060347 0.000450 NO RMS Force 0.017030 0.000300 NO Maximum Displacement 0.233896 0.001800 NO RMS Displacement 0.109137 0.001200 NO Predicted change in Energy=-1.513436D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484383 -0.350997 -1.157898 2 1 0 -2.058141 -0.350997 -2.167219 3 1 0 -3.578903 -0.350997 -1.088833 4 6 0 -1.735036 -0.350997 -0.052835 5 1 0 -2.201833 -0.350997 0.938752 6 6 0 -0.307195 -0.350997 -0.051170 7 1 0 0.157634 -0.350997 0.941671 8 6 0 0.446447 -0.350997 -1.153227 9 1 0 0.024616 -0.350997 -2.164451 10 1 0 1.540624 -0.350997 -1.079350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095632 0.000000 3 H 1.096697 1.864305 0.000000 4 C 1.335172 2.138928 2.114979 0.000000 5 H 2.115603 3.109293 2.451004 1.095967 0.000000 6 C 2.442333 2.746538 3.432319 1.427842 2.137662 7 H 3.374677 3.817703 4.252605 2.138046 2.359469 8 C 2.930834 2.702062 4.025865 2.443303 3.374872 9 H 2.703372 2.082758 3.760625 2.748690 3.819286 10 H 4.025774 3.759597 5.119536 3.432737 4.251908 6 7 8 9 10 6 C 0.000000 7 H 1.096266 0.000000 8 C 1.335105 2.114713 0.000000 9 H 2.139171 3.108969 1.095681 0.000000 10 H 2.114614 2.448916 1.096669 1.864330 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527549 -1.462097 0.000000 2 1 0 0.522827 -1.773737 0.000000 3 1 0 -1.275922 -2.263772 0.000000 4 6 0 -0.905391 -0.181504 0.000000 5 1 0 -1.967821 0.087546 0.000000 6 6 0 0.000000 0.922580 0.000000 7 1 0 -0.471817 1.912119 0.000000 8 6 0 1.329915 0.804974 0.000000 9 1 0 1.843237 -0.163023 0.000000 10 1 0 1.967646 1.697152 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3914309 6.1654352 4.7340693 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 57.3583836834 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= 5.068437 Diff= 0.732D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.615684 Diff=-0.345D+01 RMSDP= 0.727D-02. It= 3 PL= 0.133D-01 DiagD=F ESCF= 1.380334 Diff=-0.235D+00 RMSDP= 0.302D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 1.350646 Diff=-0.297D-01 RMSDP= 0.241D-03. It= 5 PL= 0.627D-03 DiagD=F ESCF= 1.358506 Diff= 0.786D-02 RMSDP= 0.994D-04. It= 6 PL= 0.274D-03 DiagD=F ESCF= 1.358474 Diff=-0.323D-04 RMSDP= 0.753D-04. It= 7 PL= 0.220D-04 DiagD=F ESCF= 1.358461 Diff=-0.128D-04 RMSDP= 0.333D-05. It= 8 PL= 0.956D-05 DiagD=F ESCF= 1.358467 Diff= 0.547D-05 RMSDP= 0.148D-05. It= 9 PL= 0.416D-05 DiagD=F ESCF= 1.358467 Diff=-0.675D-08 RMSDP= 0.129D-05. It= 10 PL= 0.336D-06 DiagD=F ESCF= 1.358467 Diff=-0.344D-08 RMSDP= 0.587D-07. Energy= 0.049923714811 NIter= 11. Dipole moment= 0.016752 -0.013819 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005835575 0.000000000 0.002215278 2 1 -0.001720032 0.000000000 -0.001365307 3 1 -0.001187126 0.000000000 -0.002712987 4 6 -0.015405016 0.000000000 -0.003514665 5 1 -0.003896937 0.000000000 0.005249847 6 6 0.015668133 0.000000000 -0.003089322 7 1 0.003724408 0.000000000 0.005179445 8 6 0.005692884 0.000000000 0.002083667 9 1 0.001725751 0.000000000 -0.001312243 10 1 0.001233512 0.000000000 -0.002733714 ------------------------------------------------------------------- Cartesian Forces: Max 0.015668133 RMS 0.004799811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028044817 RMS 0.006356149 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 0.5304311E-02 0.1026635E-01 0.5166698 Update second derivatives using D2CorL and points 1 2 Trust test= 8.84D-01 RLast= 3.14D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.17621960D-04. Quartic linear search produced a step of -0.09429. Iteration 1 RMS(Cart)= 0.07020237 RMS(Int)= 0.00079024 Iteration 2 RMS(Cart)= 0.00097062 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07045 0.00059 -0.00457 0.00801 0.00344 2.07389 R2 2.07246 0.00101 -0.00476 0.00921 0.00446 2.07691 R3 2.52311 0.00645 0.00357 0.00363 0.00720 2.53031 R4 2.07108 0.00641 -0.00463 0.01904 0.01441 2.08549 R5 2.69823 0.02804 0.01999 0.03997 0.05995 2.75818 R6 2.07164 0.00627 -0.00468 0.01887 0.01419 2.08583 R7 2.52298 0.00650 0.00358 0.00368 0.00726 2.53024 R8 2.07054 0.00055 -0.00458 0.00794 0.00336 2.07390 R9 2.07240 0.00105 -0.00475 0.00927 0.00451 2.07692 A1 2.03340 -0.00338 0.00556 -0.02488 -0.01931 2.01409 A2 2.14613 0.00100 -0.00450 0.01498 0.01048 2.15661 A3 2.10366 0.00238 -0.00106 0.00989 0.00883 2.11249 A4 2.10573 -0.00563 -0.00070 -0.01975 -0.02045 2.08529 A5 2.16784 0.00860 -0.00711 0.04529 0.03818 2.20602 A6 2.00961 -0.00296 0.00781 -0.02554 -0.01774 1.99187 A7 2.00983 -0.00296 0.00779 -0.02562 -0.01783 1.99200 A8 2.16944 0.00835 -0.00670 0.04375 0.03704 2.20648 A9 2.10392 -0.00539 -0.00108 -0.01813 -0.01922 2.08470 A10 2.14659 0.00095 -0.00455 0.01480 0.01025 2.15684 A11 2.10319 0.00244 -0.00102 0.01009 0.00908 2.11227 A12 2.03341 -0.00339 0.00556 -0.02489 -0.01933 2.01408 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028045 0.000450 NO RMS Force 0.006356 0.000300 NO Maximum Displacement 0.203468 0.001800 NO RMS Displacement 0.070456 0.001200 NO Predicted change in Energy=-1.603943D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.543444 -0.350997 -1.152835 2 1 0 -2.165811 -0.350997 -2.183271 3 1 0 -3.637849 -0.350997 -1.051853 4 6 0 -1.750585 -0.350997 -0.073832 5 1 0 -2.203204 -0.350997 0.932675 6 6 0 -0.291018 -0.350997 -0.071612 7 1 0 0.158740 -0.350997 0.936373 8 6 0 0.505589 -0.350997 -1.147806 9 1 0 0.131798 -0.350997 -2.179649 10 1 0 1.599613 -0.350997 -1.042748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097454 0.000000 3 H 1.099055 1.856611 0.000000 4 C 1.338983 2.149919 2.125628 0.000000 5 H 2.113082 3.116171 2.448787 1.103594 0.000000 6 C 2.498493 2.823819 3.487428 1.459569 2.159873 7 H 3.415639 3.890465 4.285690 2.160101 2.361947 8 C 3.049037 2.865060 4.144549 2.498748 3.415547 9 H 2.865530 2.297612 3.934738 2.824506 3.890861 10 H 4.144519 3.934363 5.237471 3.487495 4.285291 6 7 8 9 10 6 C 0.000000 7 H 1.103773 0.000000 8 C 1.338946 2.112843 0.000000 9 H 2.150021 3.116138 1.097461 0.000000 10 H 2.125462 2.448067 1.099057 1.856617 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537170 -1.514522 0.000000 2 1 0 0.506979 -1.852394 0.000000 3 1 0 -1.291333 -2.313997 0.000000 4 6 0 -0.898008 -0.225076 0.000000 5 1 0 -1.969541 0.039000 0.000000 6 6 0 0.000000 0.925543 0.000000 7 1 0 -0.516423 1.901054 0.000000 8 6 0 1.338457 0.889360 0.000000 9 1 0 1.920496 -0.041043 0.000000 10 1 0 1.930150 1.815549 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9809622 5.7523518 4.5145872 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.6077096664 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= 5.091075 Diff= 0.755D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.600735 Diff=-0.349D+01 RMSDP= 0.740D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 1.358575 Diff=-0.242D+00 RMSDP= 0.310D-02. It= 4 PL= 0.131D-02 DiagD=F ESCF= 1.327711 Diff=-0.309D-01 RMSDP= 0.240D-03. It= 5 PL= 0.554D-03 DiagD=F ESCF= 1.336017 Diff= 0.831D-02 RMSDP= 0.992D-04. It= 6 PL= 0.237D-03 DiagD=F ESCF= 1.335987 Diff=-0.294D-04 RMSDP= 0.745D-04. It= 7 PL= 0.191D-04 DiagD=F ESCF= 1.335976 Diff=-0.114D-04 RMSDP= 0.430D-05. It= 8 PL= 0.835D-05 DiagD=F ESCF= 1.335981 Diff= 0.463D-05 RMSDP= 0.201D-05. 3-point extrapolation. It= 9 PL= 0.371D-05 DiagD=F ESCF= 1.335981 Diff=-0.103D-07 RMSDP= 0.185D-05. It= 10 PL= 0.414D-04 DiagD=F ESCF= 1.335980 Diff=-0.573D-06 RMSDP= 0.123D-04. It= 11 PL= 0.222D-04 DiagD=F ESCF= 1.335981 Diff= 0.683D-06 RMSDP= 0.588D-05. It= 12 PL= 0.102D-04 DiagD=F ESCF= 1.335981 Diff=-0.865D-07 RMSDP= 0.556D-05. It= 13 PL= 0.517D-06 DiagD=F ESCF= 1.335981 Diff=-0.519D-07 RMSDP= 0.113D-06. It= 14 PL= 0.223D-06 DiagD=F ESCF= 1.335981 Diff= 0.252D-07 RMSDP= 0.421D-07. Energy= 0.049097344490 NIter= 15. Dipole moment= 0.010643 -0.008325 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004440782 0.000000000 0.005536665 2 1 0.000252115 0.000000000 0.000697109 3 1 0.000697143 0.000000000 -0.001044864 4 6 0.006825361 0.000000000 -0.006131785 5 1 -0.000132280 0.000000000 0.000946572 6 6 -0.006729312 0.000000000 -0.005990852 7 1 0.000051826 0.000000000 0.000872356 8 6 -0.004461372 0.000000000 0.005467298 9 1 -0.000259489 0.000000000 0.000708304 10 1 -0.000684774 0.000000000 -0.001060803 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825361 RMS 0.003008302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012083112 RMS 0.003242110 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 0.1335439E-02 0.1904324E-02 0.7012668 Update second derivatives using D2CorL and points 2 3 Trust test= 5.15D-01 RLast= 9.77D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.14216099D-05. Quartic linear search produced a step of -0.31856. Iteration 1 RMS(Cart)= 0.02712217 RMS(Int)= 0.00015833 Iteration 2 RMS(Cart)= 0.00017780 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 2.07389 -0.00057 -0.00110 -0.00041 -0.00150 2.07239 R2 2.07691 -0.00079 -0.00142 -0.00041 -0.00183 2.07508 R3 2.53031 -0.00737 -0.00229 -0.00491 -0.00720 2.52311 R4 2.08549 0.00092 -0.00459 0.00649 0.00189 2.08738 R5 2.75818 -0.01208 -0.01910 0.00121 -0.01789 2.74030 R6 2.08583 0.00082 -0.00452 0.00622 0.00170 2.08753 R7 2.53024 -0.00733 -0.00231 -0.00483 -0.00714 2.52310 R8 2.07390 -0.00058 -0.00107 -0.00045 -0.00152 2.07238 R9 2.07692 -0.00078 -0.00144 -0.00037 -0.00181 2.07511 A1 2.01409 -0.00035 0.00615 -0.00638 -0.00022 2.01386 A2 2.15661 -0.00133 -0.00334 -0.00365 -0.00699 2.14962 A3 2.11249 0.00168 -0.00281 0.01003 0.00721 2.11970 A4 2.08529 0.00226 0.00651 -0.00098 0.00553 2.09082 A5 2.20602 -0.00397 -0.01216 -0.00040 -0.01257 2.19346 A6 1.99187 0.00171 0.00565 0.00139 0.00704 1.99891 A7 1.99200 0.00169 0.00568 0.00128 0.00696 1.99896 A8 2.20648 -0.00402 -0.01180 -0.00086 -0.01266 2.19382 A9 2.08470 0.00233 0.00612 -0.00042 0.00570 2.09040 A10 2.15684 -0.00136 -0.00327 -0.00380 -0.00707 2.14977 A11 2.11227 0.00171 -0.00289 0.01020 0.00731 2.11958 A12 2.01408 -0.00035 0.00616 -0.00640 -0.00024 2.01384 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012083 0.000450 NO RMS Force 0.003242 0.000300 NO Maximum Displacement 0.076583 0.001800 NO RMS Displacement 0.027146 0.001200 NO Predicted change in Energy=-2.425455D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522819 -0.350997 -1.152381 2 1 0 -2.125361 -0.350997 -2.174481 3 1 0 -3.618045 -0.350997 -1.073173 4 6 0 -1.745838 -0.350997 -0.066570 5 1 0 -2.205984 -0.350997 0.937621 6 6 0 -0.295736 -0.350997 -0.064315 7 1 0 0.161363 -0.350997 0.941349 8 6 0 0.485016 -0.350997 -1.147413 9 1 0 0.091272 -0.350997 -2.170943 10 1 0 1.579961 -0.350997 -1.064255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096659 0.000000 3 H 1.098087 1.854990 0.000000 4 C 1.335172 2.141804 2.125655 0.000000 5 H 2.113881 3.113146 2.457074 1.104597 0.000000 6 C 2.478667 2.792907 3.472108 1.450104 2.157063 7 H 3.404194 3.864906 4.282783 2.157155 2.367349 8 C 3.007839 2.805162 4.103733 2.478897 3.404239 9 H 2.805520 2.216636 3.868351 2.793450 3.865302 10 H 4.103727 3.868076 5.198015 3.472221 4.282626 6 7 8 9 10 6 C 0.000000 7 H 1.104671 0.000000 8 C 1.335169 2.113688 0.000000 9 H 2.141882 3.113082 1.096654 0.000000 10 H 2.125587 2.456597 1.098099 1.854981 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.533556 -1.495802 0.000000 2 1 0 0.513947 -1.820455 0.000000 3 1 0 -1.276903 -2.304029 0.000000 4 6 0 -0.900331 -0.211996 0.000000 5 1 0 -1.972810 0.052435 0.000000 6 6 0 0.000000 0.924757 0.000000 7 1 0 -0.503021 1.908255 0.000000 8 6 0 1.333705 0.862255 0.000000 9 1 0 1.890127 -0.082755 0.000000 10 1 0 1.949754 1.771268 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8097693 5.8891791 4.5901605 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8683571675 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= 5.004407 Diff= 0.668D+00 RMSDP= 0.302D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 1.583771 Diff=-0.342D+01 RMSDP= 0.724D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 1.349430 Diff=-0.234D+00 RMSDP= 0.297D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 1.320543 Diff=-0.289D-01 RMSDP= 0.199D-03. It= 5 PL= 0.574D-03 DiagD=F ESCF= 1.328354 Diff= 0.781D-02 RMSDP= 0.785D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.328334 Diff=-0.196D-04 RMSDP= 0.577D-04. It= 7 PL= 0.183D-04 DiagD=F ESCF= 1.328327 Diff=-0.729D-05 RMSDP= 0.340D-05. It= 8 PL= 0.761D-05 DiagD=F ESCF= 1.328330 Diff= 0.303D-05 RMSDP= 0.150D-05. It= 9 PL= 0.326D-05 DiagD=F ESCF= 1.328330 Diff=-0.634D-08 RMSDP= 0.132D-05. It= 10 PL= 0.332D-06 DiagD=F ESCF= 1.328330 Diff=-0.324D-08 RMSDP= 0.594D-07. Energy= 0.048816172371 NIter= 11. Dipole moment= 0.011925 -0.009461 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000281771 0.000000000 0.001275928 2 1 -0.000141193 0.000000000 -0.000501365 3 1 0.000091057 0.000000000 -0.000790448 4 6 0.001098626 0.000000000 -0.000412110 5 1 -0.000105041 0.000000000 0.000409437 6 6 -0.001032004 0.000000000 -0.000340174 7 1 0.000066750 0.000000000 0.000388187 8 6 0.000258657 0.000000000 0.001264696 9 1 0.000136385 0.000000000 -0.000497994 10 1 -0.000091464 0.000000000 -0.000796159 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275928 RMS 0.000518921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000877220 RMS 0.000367743 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 -0.6919642E-04 0.8410831E-04 0.8227062 Update second derivatives using D2CorL and points 3 4 Trust test= 1.16D+00 RLast= 3.35D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.15072278D-06. Quartic linear search produced a step of 0.05981. Iteration 1 RMS(Cart)= 0.00420198 RMS(Int)= 0.00001394 Iteration 2 RMS(Cart)= 0.00001431 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 2.07239 0.00042 -0.00009 0.00159 0.00150 2.07389 R2 2.07508 -0.00015 -0.00011 -0.00030 -0.00041 2.07467 R3 2.52311 0.00021 -0.00043 0.00131 0.00088 2.52399 R4 2.08738 0.00042 0.00011 0.00119 0.00131 2.08869 R5 2.74030 -0.00066 -0.00107 -0.00120 -0.00227 2.73803 R6 2.08753 0.00038 0.00010 0.00109 0.00120 2.08872 R7 2.52310 0.00020 -0.00043 0.00129 0.00086 2.52397 R8 2.07238 0.00042 -0.00009 0.00160 0.00150 2.07388 R9 2.07511 -0.00015 -0.00011 -0.00032 -0.00043 2.07468 A1 2.01386 -0.00076 -0.00001 -0.00560 -0.00561 2.00825 A2 2.14962 -0.00011 -0.00042 -0.00030 -0.00072 2.14890 A3 2.11970 0.00087 0.00043 0.00590 0.00633 2.12603 A4 2.09082 0.00016 0.00033 0.00063 0.00096 2.09178 A5 2.19346 -0.00016 -0.00075 0.00006 -0.00069 2.19277 A6 1.99891 0.00000 0.00042 -0.00069 -0.00027 1.99864 A7 1.99896 0.00000 0.00042 -0.00073 -0.00031 1.99865 A8 2.19382 -0.00021 -0.00076 -0.00022 -0.00098 2.19285 A9 2.09040 0.00021 0.00034 0.00095 0.00129 2.09169 A10 2.14977 -0.00012 -0.00042 -0.00039 -0.00082 2.14895 A11 2.11958 0.00088 0.00044 0.00598 0.00641 2.12599 A12 2.01384 -0.00076 -0.00001 -0.00558 -0.00560 2.00824 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.013104 0.001800 NO RMS Displacement 0.004204 0.001200 NO Predicted change in Energy=-1.247542D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521564 -0.350997 -1.151362 2 1 0 -2.122286 -0.350997 -2.173607 3 1 0 -3.617109 -0.350997 -1.079953 4 6 0 -1.745160 -0.350997 -0.064567 5 1 0 -2.205410 -0.350997 0.940336 6 6 0 -0.296261 -0.350997 -0.062181 7 1 0 0.160690 -0.350997 0.944245 8 6 0 0.483801 -0.350997 -1.146340 9 1 0 0.088029 -0.350997 -2.169942 10 1 0 1.579099 -0.350997 -1.071189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097455 0.000000 3 H 1.097869 1.852181 0.000000 4 C 1.335637 2.142492 2.129601 0.000000 5 H 2.115456 3.115052 2.464642 1.105287 0.000000 6 C 2.477557 2.791502 3.473311 1.448901 2.156360 7 H 3.403830 3.864321 4.285924 2.156379 2.366104 8 C 3.005369 2.801243 4.101447 2.477599 3.403832 9 H 2.801336 2.210318 3.862140 2.791628 3.864414 10 H 4.101447 3.862068 5.196215 3.473325 4.285877 6 7 8 9 10 6 C 0.000000 7 H 1.105304 0.000000 8 C 1.335626 2.115407 0.000000 9 H 2.142507 3.115035 1.097450 0.000000 10 H 2.129571 2.464520 1.097874 1.852174 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534726 -1.494162 0.000000 2 1 0 0.513600 -1.818845 0.000000 3 1 0 -1.273223 -2.306528 0.000000 4 6 0 -0.900959 -0.209716 0.000000 5 1 0 -1.973714 0.056473 0.000000 6 6 0 0.000000 0.925003 0.000000 7 1 0 -0.502428 1.909515 0.000000 8 6 0 1.334022 0.859563 0.000000 9 1 0 1.888006 -0.087801 0.000000 10 1 0 1.957737 1.763060 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7639907 5.8985642 4.5936233 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8687437735 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= 5.019741 Diff= 0.683D+00 RMSDP= 0.302D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 1.584758 Diff=-0.343D+01 RMSDP= 0.726D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.349249 Diff=-0.236D+00 RMSDP= 0.298D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 1.320124 Diff=-0.291D-01 RMSDP= 0.203D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 1.328002 Diff= 0.788D-02 RMSDP= 0.808D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.327981 Diff=-0.205D-04 RMSDP= 0.595D-04. It= 7 PL= 0.188D-04 DiagD=F ESCF= 1.327973 Diff=-0.767D-05 RMSDP= 0.354D-05. It= 8 PL= 0.790D-05 DiagD=F ESCF= 1.327977 Diff= 0.317D-05 RMSDP= 0.158D-05. It= 9 PL= 0.341D-05 DiagD=F ESCF= 1.327977 Diff=-0.690D-08 RMSDP= 0.141D-05. It= 10 PL= 0.320D-06 DiagD=F ESCF= 1.327977 Diff=-0.363D-08 RMSDP= 0.603D-07. Energy= 0.048803198557 NIter= 11. Dipole moment= 0.012667 -0.010061 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240315 0.000000000 0.000873600 2 1 -0.000074016 0.000000000 -0.000064414 3 1 0.000112476 0.000000000 -0.000168187 4 6 -0.000746582 0.000000000 -0.000570614 5 1 -0.000058182 0.000000000 -0.000075153 6 6 0.000752572 0.000000000 -0.000541249 7 1 0.000050311 0.000000000 -0.000079626 8 6 -0.000235352 0.000000000 0.000861931 9 1 0.000071071 0.000000000 -0.000065668 10 1 -0.000112612 0.000000000 -0.000170620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000873600 RMS 0.000340645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000683625 RMS 0.000215602 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 -0.1006709E-05 0.1514070E-04 0.6649024E-01 Update second derivatives using D2CorL and points 4 5 Trust test= 1.04D+00 RLast= 1.28D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 9.33613558D-07. Quartic linear search produced a step of 0.05267. Iteration 1 RMS(Cart)= 0.00100471 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07389 0.00003 0.00008 0.00035 0.00043 2.07432 R2 2.07467 -0.00012 -0.00002 -0.00047 -0.00049 2.07418 R3 2.52399 -0.00068 0.00005 -0.00177 -0.00172 2.52226 R4 2.08869 -0.00004 0.00007 -0.00003 0.00004 2.08873 R5 2.73803 0.00053 -0.00012 0.00158 0.00146 2.73948 R6 2.08872 -0.00005 0.00006 -0.00007 -0.00001 2.08872 R7 2.52397 -0.00067 0.00005 -0.00174 -0.00169 2.52228 R8 2.07388 0.00004 0.00008 0.00036 0.00044 2.07432 R9 2.07468 -0.00012 -0.00002 -0.00048 -0.00050 2.07418 A1 2.00825 -0.00017 -0.00030 -0.00223 -0.00252 2.00573 A2 2.14890 0.00002 -0.00004 0.00018 0.00014 2.14904 A3 2.12603 0.00016 0.00033 0.00205 0.00238 2.12842 A4 2.09178 -0.00013 0.00005 -0.00085 -0.00080 2.09098 A5 2.19277 0.00009 -0.00004 0.00059 0.00055 2.19332 A6 1.99864 0.00004 -0.00001 0.00026 0.00024 1.99888 A7 1.99865 0.00004 -0.00002 0.00024 0.00022 1.99887 A8 2.19285 0.00008 -0.00005 0.00048 0.00043 2.19328 A9 2.09169 -0.00012 0.00007 -0.00072 -0.00065 2.09104 A10 2.14895 0.00001 -0.00004 0.00013 0.00008 2.14903 A11 2.12599 0.00016 0.00034 0.00210 0.00244 2.12843 A12 2.00824 -0.00017 -0.00029 -0.00222 -0.00252 2.00572 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000684 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.002230 0.001800 NO RMS Displacement 0.001004 0.001200 YES Predicted change in Energy=-2.588878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521941 -0.350997 -1.150391 2 1 0 -2.123245 -0.350997 -2.173105 3 1 0 -3.617357 -0.350997 -1.081053 4 6 0 -1.745514 -0.350997 -0.064734 5 1 0 -2.206062 -0.350997 0.940056 6 6 0 -0.295845 -0.350997 -0.062285 7 1 0 0.161287 -0.350997 0.944056 8 6 0 0.484205 -0.350997 -1.145349 9 1 0 0.088918 -0.350997 -2.169386 10 1 0 1.579385 -0.350997 -1.072369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097681 0.000000 3 H 1.097608 1.850662 0.000000 4 C 1.334725 2.141941 2.129953 0.000000 5 H 2.114178 3.114263 2.465084 1.105309 0.000000 6 C 2.477797 2.791945 3.474238 1.449671 2.157224 7 H 3.403883 3.864684 4.287099 2.157208 2.367351 8 C 3.006150 2.802691 4.102066 2.477777 3.403888 9 H 2.802666 2.212166 3.862763 2.791899 3.864655 10 H 4.102068 3.862783 5.196750 3.474232 4.287128 6 7 8 9 10 6 C 0.000000 7 H 1.105302 0.000000 8 C 1.334731 2.114212 0.000000 9 H 2.141943 3.114284 1.097681 0.000000 10 H 2.129967 2.465152 1.097609 1.850659 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333192 0.861116 0.000000 2 1 0 1.888411 -0.085792 0.000000 3 1 0 1.957959 1.763563 0.000000 4 6 0 0.000000 0.925056 0.000000 5 1 0 -0.502808 1.909379 0.000000 6 6 0 -0.900732 -0.210826 0.000000 7 1 0 -1.973727 0.054453 0.000000 8 6 0 -0.534606 -1.494360 0.000000 9 1 0 0.513929 -1.819134 0.000000 10 1 0 -1.270889 -2.308383 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7904928 5.8950234 4.5927701 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8721215034 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= 0.876D+00 DiagD=T ESCF= 61.668182 Diff= 0.573D+02 RMSDP= 0.302D+00. It= 2 PL= 0.208D+00 DiagD=T ESCF= 7.163705 Diff=-0.545D+02 RMSDP= 0.401D-01. It= 3 PL= 0.108D+00 DiagD=T ESCF= 2.180726 Diff=-0.498D+01 RMSDP= 0.291D-01. It= 4 PL= 0.110D-01 DiagD=T ESCF= 0.387389 Diff=-0.179D+01 RMSDP= 0.414D-02. It= 5 PL= 0.380D-02 DiagD=F ESCF= 1.331826 Diff= 0.944D+00 RMSDP= 0.104D-02. It= 6 PL= 0.144D-02 DiagD=F ESCF= 1.328412 Diff=-0.341D-02 RMSDP= 0.575D-03. It= 7 PL= 0.639D-04 DiagD=F ESCF= 1.327644 Diff=-0.768D-03 RMSDP= 0.345D-04. It= 8 PL= 0.364D-04 DiagD=F ESCF= 1.327941 Diff= 0.297D-03 RMSDP= 0.939D-05. It= 9 PL= 0.169D-04 DiagD=F ESCF= 1.327940 Diff=-0.295D-06 RMSDP= 0.584D-05. It= 10 PL= 0.144D-05 DiagD=F ESCF= 1.327940 Diff=-0.767D-07 RMSDP= 0.557D-06. It= 11 PL= 0.469D-06 DiagD=F ESCF= 1.327940 Diff= 0.336D-07 RMSDP= 0.151D-06. 4-point extrapolation. It= 12 PL= 0.206D-06 DiagD=F ESCF= 1.327940 Diff=-0.780D-10 RMSDP= 0.807D-07. Energy= 0.048801865074 NIter= 13. Dipole moment= 0.012776 -0.010134 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000128457 0.000000000 -0.000475180 2 1 -0.000001043 0.000000000 -0.000000928 3 1 -0.000069189 0.000000000 0.000052182 4 6 0.000303047 0.000000000 0.000424919 5 1 0.000060657 0.000000000 0.000000764 6 6 -0.000307227 0.000000000 0.000409548 7 1 -0.000055695 0.000000000 0.000001251 8 6 0.000129569 0.000000000 -0.000465435 9 1 0.000000752 0.000000000 -0.000000607 10 1 0.000067585 0.000000000 0.000053486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475180 RMS 0.000185468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000460399 RMS 0.000126886 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 0.2506861E-05 0.4119112E-05 0.6085926 Update second derivatives using D2CorL and points 5 6 Trust test= 5.15D-01 RLast= 5.90D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.05175251D-08. Quartic linear search produced a step of -0.32658. Iteration 1 RMS(Cart)= 0.00028502 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07432 0.00000 -0.00014 0.00004 -0.00010 2.07421 R2 2.07418 0.00007 0.00016 0.00001 0.00017 2.07435 R3 2.52226 0.00046 0.00056 0.00008 0.00065 2.52291 R4 2.08873 -0.00002 -0.00001 -0.00008 -0.00010 2.08863 R5 2.73948 -0.00017 -0.00048 0.00010 -0.00037 2.73911 R6 2.08872 -0.00002 0.00000 -0.00009 -0.00008 2.08863 R7 2.52228 0.00045 0.00055 0.00008 0.00063 2.52291 R8 2.07432 0.00000 -0.00014 0.00004 -0.00011 2.07421 R9 2.07418 0.00007 0.00016 0.00001 0.00017 2.07435 A1 2.00573 0.00003 0.00082 -0.00026 0.00056 2.00629 A2 2.14904 0.00003 -0.00005 0.00017 0.00012 2.14916 A3 2.12842 -0.00007 -0.00078 0.00009 -0.00069 2.12773 A4 2.09098 0.00008 0.00026 0.00007 0.00033 2.09131 A5 2.19332 -0.00004 -0.00018 0.00000 -0.00018 2.19314 A6 1.99888 -0.00004 -0.00008 -0.00006 -0.00014 1.99874 A7 1.99887 -0.00004 -0.00007 -0.00006 -0.00013 1.99874 A8 2.19328 -0.00003 -0.00014 -0.00001 -0.00015 2.19313 A9 2.09104 0.00007 0.00021 0.00006 0.00027 2.09131 A10 2.14903 0.00004 -0.00003 0.00016 0.00013 2.14917 A11 2.12843 -0.00007 -0.00080 0.00010 -0.00070 2.12773 A12 2.00572 0.00003 0.00082 -0.00026 0.00057 2.00629 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.000571 0.001800 YES RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-4.379207D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521865 -0.350997 -1.150685 2 1 0 -2.123140 -0.350997 -2.173328 3 1 0 -3.617335 -0.350997 -1.080778 4 6 0 -1.745426 -0.350997 -0.064616 5 1 0 -2.205797 -0.350997 0.940198 6 6 0 -0.295953 -0.350997 -0.062185 7 1 0 0.161044 -0.350997 0.944168 8 6 0 0.484122 -0.350997 -1.145645 9 1 0 0.088829 -0.350997 -2.169620 10 1 0 1.579352 -0.350997 -1.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097698 1.851023 0.000000 4 C 1.335067 2.142273 2.129937 0.000000 5 H 2.114637 3.114624 2.465114 1.105258 0.000000 6 C 2.477805 2.792049 3.474063 1.449475 2.156914 7 H 3.403881 3.864748 4.286788 2.156912 2.366844 8 C 3.005991 2.802489 4.101970 2.477802 3.403881 9 H 2.802490 2.211972 3.862801 2.792048 3.864748 10 H 4.101971 3.862800 5.196695 3.474062 4.286790 6 7 8 9 10 6 C 0.000000 7 H 1.105257 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142274 3.114625 1.097625 0.000000 10 H 2.129936 2.465117 1.097699 1.851022 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333509 0.860623 0.000000 2 1 0 1.888451 -0.086383 0.000000 3 1 0 1.958058 1.763331 0.000000 4 6 0 0.000000 0.925094 0.000000 5 1 0 -0.502724 1.909402 0.000000 6 6 0 -0.900840 -0.210452 0.000000 7 1 0 -1.973704 0.055172 0.000000 8 6 0 -0.534695 -1.494328 0.000000 9 1 0 0.513725 -1.819285 0.000000 10 1 0 -1.271653 -2.307862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802131 5.8957853 4.5927306 Standard basis: VSTO-3G (5D, 7F) There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 56.8694683773 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= 5.019738 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= 0.135D-02 DiagD=F ESCF= 1.320063 Diff=-0.292D-01 RMSDP= 0.204D-03. It= 5 PL= 0.577D-03 DiagD=F ESCF= 1.327954 Diff= 0.789D-02 RMSDP= 0.811D-04. It= 6 PL= 0.248D-03 DiagD=F ESCF= 1.327933 Diff=-0.206D-04 RMSDP= 0.599D-04. It= 7 PL= 0.190D-04 DiagD=F ESCF= 1.327925 Diff=-0.774D-05 RMSDP= 0.356D-05. It= 8 PL= 0.801D-05 DiagD=F ESCF= 1.327928 Diff= 0.320D-05 RMSDP= 0.160D-05. It= 9 PL= 0.346D-05 DiagD=F ESCF= 1.327928 Diff=-0.703D-08 RMSDP= 0.143D-05. It= 10 PL= 0.322D-06 DiagD=F ESCF= 1.327928 Diff=-0.371D-08 RMSDP= 0.600D-07. Energy= 0.048801423151 NIter= 11. Dipole moment= 0.012784 -0.010142 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020948 0.000000000 -0.000003262 2 1 -0.000006245 0.000000000 0.000000563 3 1 -0.000006393 0.000000000 -0.000000725 4 6 -0.000014860 0.000000000 0.000008803 5 1 0.000004332 0.000000000 -0.000005245 6 6 0.000013280 0.000000000 0.000008789 7 1 -0.000003824 0.000000000 -0.000005022 8 6 -0.000019287 0.000000000 -0.000003611 9 1 0.000005918 0.000000000 0.000000395 10 1 0.000006131 0.000000000 -0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020948 RMS 0.000007363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007300 RMS 0.000004034 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 -0.6392146E-08 0.3882490E-07 0.1646404 Update second derivatives using D2CorL and points 6 7 Trust test= 1.01D+00 RLast= 1.72D-03 DXMaxT set to 4.24D-01 RFO step: Lambda= 4.09585335D-10. Quartic linear search produced a step of 0.00647. Iteration 1 RMS(Cart)= 0.00002852 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 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R2 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 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 2.08863 -0.00001 0.00000 -0.00002 -0.00002 2.08861 R7 2.52291 0.00000 0.00000 -0.00001 0.00000 2.52291 R8 2.07421 0.00000 0.00000 -0.00001 -0.00001 2.07420 R9 2.07435 0.00001 0.00000 0.00002 0.00002 2.07437 A1 2.00629 0.00000 0.00000 -0.00004 -0.00003 2.00626 A2 2.14916 0.00001 0.00000 0.00005 0.00005 2.14921 A3 2.12773 0.00000 0.00000 -0.00001 -0.00001 2.12772 A4 2.09131 0.00001 0.00000 0.00003 0.00003 2.09134 A5 2.19314 -0.00001 0.00000 -0.00003 -0.00004 2.19310 A6 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A7 1.99874 0.00000 0.00000 0.00001 0.00001 1.99875 A8 2.19313 -0.00001 0.00000 -0.00003 -0.00003 2.19310 A9 2.09131 0.00000 0.00000 0.00002 0.00003 2.09134 A10 2.14917 0.00001 0.00000 0.00004 0.00004 2.14921 A11 2.12773 0.00000 0.00000 -0.00001 -0.00001 2.12772 A12 2.00629 0.00000 0.00000 -0.00003 -0.00003 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.140162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -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) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -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) 114.952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1381 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.91 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8231 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6574 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5195 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5194 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6572 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8234 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1382 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.9099 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9518 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D7 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D9 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521865 -0.350997 -1.150685 2 1 0 -2.123140 -0.350997 -2.173328 3 1 0 -3.617335 -0.350997 -1.080778 4 6 0 -1.745426 -0.350997 -0.064616 5 1 0 -2.205797 -0.350997 0.940198 6 6 0 -0.295953 -0.350997 -0.062185 7 1 0 0.161044 -0.350997 0.944168 8 6 0 0.484122 -0.350997 -1.145645 9 1 0 0.088829 -0.350997 -2.169620 10 1 0 1.579352 -0.350997 -1.072067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097626 0.000000 3 H 1.097698 1.851023 0.000000 4 C 1.335067 2.142273 2.129937 0.000000 5 H 2.114637 3.114624 2.465114 1.105258 0.000000 6 C 2.477805 2.792049 3.474063 1.449475 2.156914 7 H 3.403881 3.864748 4.286788 2.156912 2.366844 8 C 3.005991 2.802489 4.101970 2.477802 3.403881 9 H 2.802490 2.211972 3.862801 2.792048 3.864748 10 H 4.101971 3.862800 5.196695 3.474062 4.286790 6 7 8 9 10 6 C 0.000000 7 H 1.105257 0.000000 8 C 1.335066 2.114639 0.000000 9 H 2.142274 3.114625 1.097625 0.000000 10 H 2.129936 2.465117 1.097699 1.851022 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.333509 0.860623 0.000000 2 1 0 1.888451 -0.086383 0.000000 3 1 0 1.958058 1.763331 0.000000 4 6 0 0.000000 0.925094 0.000000 5 1 0 -0.502724 1.909402 0.000000 6 6 0 -0.900840 -0.210452 0.000000 7 1 0 -1.973704 0.055172 0.000000 8 6 0 -0.534695 -1.494328 0.000000 9 1 0 0.513725 -1.819285 0.000000 10 1 0 -1.271653 -2.307862 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7802131 5.8957853 4.5927306 ********************************************************************** 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 -- -1.32739 -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 Molecular Orbital Coefficients 1 2 3 4 5 (A')--O (A')--O (A')--O (A')--O (A')--O EIGENVALUES -- -1.32739 -1.12527 -0.88835 -0.70106 -0.61968 1 1 C 1S 0.37554 0.49916 0.40399 -0.25538 -0.04107 2 1PX -0.13998 -0.09826 0.13494 -0.32091 -0.09378 3 1PY -0.01748 0.03829 -0.00469 0.08389 -0.35723 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12720 0.15160 0.21855 -0.25329 0.16116 6 3 H 1S 0.10648 0.18495 0.20783 -0.19432 -0.25380 7 4 C 1S 0.52497 0.33946 -0.30541 0.33780 0.00034 8 1PX 0.03338 0.20921 0.31601 0.00889 0.05349 9 1PY -0.10169 0.09094 0.04976 0.20236 -0.43643 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.15653 0.12352 -0.17886 0.26020 -0.27963 12 6 C 1S 0.52497 -0.33945 -0.30541 -0.33780 0.00034 13 1PX 0.10662 0.04096 0.02343 0.19504 0.43715 14 1PY -0.00938 0.22442 -0.31904 0.05469 0.04719 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15654 -0.12352 -0.17886 -0.26020 -0.27963 17 8 C 1S 0.37554 -0.49916 0.40399 0.25538 -0.04107 18 1PX -0.01482 0.05964 0.03527 0.15469 0.32653 19 1PY 0.14029 -0.08697 -0.13034 -0.29341 0.17259 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.12720 -0.15159 0.21855 0.25330 0.16116 22 10 H 1S 0.10648 -0.18495 0.20783 0.19431 -0.25380 6 7 8 9 10 (A')--O (A')--O (A')--O (A")--O (A')--O EIGENVALUES -- -0.55139 -0.51394 -0.44831 -0.44171 -0.43754 1 1 C 1S -0.02656 -0.03123 0.03493 0.00000 -0.00188 2 1PX -0.42161 0.26251 -0.24249 0.00000 -0.10048 3 1PY 0.15413 0.39446 0.30647 0.00000 -0.31582 4 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 5 2 H 1S -0.29024 -0.16169 -0.31746 0.00000 0.23621 6 3 H 1S -0.10510 0.36238 0.12761 0.00000 -0.30677 7 4 C 1S 0.01824 -0.03862 -0.07874 0.00000 -0.03872 8 1PX 0.43292 -0.20884 0.27279 0.00000 0.12459 9 1PY 0.04595 0.19289 -0.19812 0.00000 0.39649 10 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 11 5 H 1S -0.11237 0.18640 -0.33033 0.00000 0.25697 12 6 C 1S 0.01824 0.03862 0.07874 0.00000 -0.03872 13 1PX 0.05374 0.23534 -0.25499 0.00000 -0.35775 14 1PY -0.43203 -0.15948 0.22056 0.00000 -0.21153 15 1PZ 0.00000 0.00000 0.00000 0.56654 0.00000 16 7 H 1S -0.11237 -0.18640 0.33033 0.00000 0.25696 17 8 C 1S -0.02656 0.03123 -0.03493 0.00000 -0.00187 18 1PX -0.24601 0.32440 0.35360 0.00000 0.28468 19 1PY 0.37549 0.34536 -0.16641 0.00000 0.16969 20 1PZ 0.00000 0.00000 0.00000 0.42312 0.00000 21 9 H 1S -0.29024 0.16169 0.31746 0.00000 0.23620 22 10 H 1S -0.10510 -0.36238 -0.12761 0.00000 -0.30677 11 12 13 14 15 (A")--O (A")--V (A")--V (A')--V (A')--V EIGENVALUES -- -0.34381 0.01707 0.08501 0.14489 0.14521 1 1 C 1S 0.00000 0.00000 0.00000 0.10018 0.03311 2 1PX 0.00000 0.00000 0.00000 0.02855 0.08802 3 1PY 0.00000 0.00000 0.00000 0.31646 -0.27056 4 1PZ 0.56345 0.56654 -0.42723 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.18155 -0.29918 6 3 H 1S 0.00000 0.00000 0.00000 -0.36960 0.14345 7 4 C 1S 0.00000 0.00000 0.00000 -0.21628 -0.15608 8 1PX 0.00000 0.00000 0.00000 0.14907 0.16544 9 1PY 0.00000 0.00000 0.00000 0.37807 -0.25465 10 1PZ 0.42723 -0.42312 0.56345 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.08611 0.43746 12 6 C 1S 0.00000 0.00000 0.00000 0.21623 -0.15615 13 1PX 0.00000 0.00000 0.00000 0.33434 0.28551 14 1PY 0.00000 0.00000 0.00000 0.23114 -0.10324 15 1PZ -0.42723 -0.42312 -0.56345 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.08625 0.43744 17 8 C 1S 0.00000 0.00000 0.00000 -0.10017 0.03314 18 1PX 0.00000 0.00000 0.00000 0.30176 0.28339 19 1PY 0.00000 0.00000 0.00000 0.09979 -0.02419 20 1PZ -0.56345 0.56654 0.42723 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 -0.18165 -0.29912 22 10 H 1S 0.00000 0.00000 0.00000 0.36965 0.14333 16 17 18 19 20 (A')--V (A')--V (A')--V (A')--V (A')--V EIGENVALUES -- 0.15732 0.16930 0.18712 0.18933 0.20811 1 1 C 1S 0.27593 -0.39783 0.19879 -0.10204 -0.15359 2 1PX -0.01152 -0.16827 0.35405 0.19327 0.43833 3 1PY -0.10073 -0.05956 -0.04952 0.38851 -0.14455 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.31613 0.31175 -0.33824 0.24849 -0.14702 6 3 H 1S -0.14168 0.42780 -0.26479 -0.26893 -0.00168 7 4 C 1S -0.34141 0.04782 0.27209 -0.00061 0.32038 8 1PX 0.07360 0.15776 -0.12613 0.23297 0.29441 9 1PY -0.10768 -0.02097 0.01612 -0.23014 0.13847 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.40000 0.04531 -0.24074 0.24489 -0.18238 12 6 C 1S 0.34141 0.04782 -0.27209 -0.00062 0.32038 13 1PX -0.12160 0.05631 0.04438 0.27711 -0.06787 14 1PY 0.04717 -0.14885 -0.11915 -0.17450 -0.31820 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.40000 0.04531 0.24074 0.24490 -0.18239 17 8 C 1S -0.27593 -0.39783 -0.19879 -0.10205 -0.15359 18 1PX -0.09547 0.01972 -0.12876 -0.33436 0.24049 19 1PY -0.03413 0.17741 0.33351 -0.27658 -0.39395 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.31613 0.31175 0.33823 0.24850 -0.14703 22 10 H 1S 0.14168 0.42780 0.26480 -0.26892 -0.00167 21 22 (A')--V (A')--V EIGENVALUES -- 0.21073 0.21979 1 1 C 1S -0.04869 -0.23528 2 1PX 0.00829 0.36508 3 1PY -0.35800 0.03220 4 1PZ 0.00000 0.00000 5 2 H 1S -0.19392 0.03180 6 3 H 1S 0.23062 -0.02083 7 4 C 1S -0.11747 0.10868 8 1PX 0.20171 0.50388 9 1PY 0.45103 -0.12675 10 1PZ 0.00000 0.00000 11 5 H 1S -0.14387 0.16461 12 6 C 1S 0.11748 -0.10868 13 1PX 0.39331 -0.23806 14 1PY 0.29902 0.46184 15 1PZ 0.00000 0.00000 16 7 H 1S 0.14386 -0.16461 17 8 C 1S 0.04869 0.23529 18 1PX -0.35049 -0.05170 19 1PY -0.07338 0.36283 20 1PZ 0.00000 0.00000 21 9 H 1S 0.19392 -0.03180 22 10 H 1S -0.23062 0.02083 DENSITY MATRIX. 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.06685 0.94960 3 1PY -0.00243 0.00122 1.01893 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.54206 0.39227 -0.71334 0.00000 0.88803 6 3 H 1S 0.54566 0.44089 0.68269 0.00000 -0.09148 7 4 C 1S 0.30994 -0.50266 0.01829 0.00000 -0.03443 8 1PX 0.48897 -0.61294 0.03237 0.00000 -0.07532 9 1PY -0.04271 0.05493 0.15028 0.00000 0.00432 10 1PZ 0.00000 0.00000 0.00000 0.96087 0.00000 11 5 H 1S -0.04328 0.07026 -0.00327 0.00000 0.11322 12 6 C 1S -0.01658 0.02855 0.01040 0.00000 -0.02298 13 1PX -0.02965 0.03506 -0.00851 0.00000 -0.02252 14 1PY -0.02348 0.04457 0.00577 0.00000 -0.02391 15 1PZ 0.00000 0.00000 0.00000 -0.00201 0.00000 16 7 H 1S 0.04534 -0.06333 0.00135 0.00000 0.00304 17 8 C 1S -0.01989 0.00189 0.01326 0.00000 0.00478 18 1PX -0.01248 -0.00953 0.01443 0.00000 0.00448 19 1PY -0.00486 0.00988 -0.00385 0.00000 0.01279 20 1PZ 0.00000 0.00000 0.00000 -0.27689 0.00000 21 9 H 1S 0.00478 -0.01143 -0.00728 0.00000 0.03177 22 10 H 1S 0.00531 0.00742 -0.00865 0.00000 -0.00409 6 7 8 9 10 6 3 H 1S 0.88734 7 4 C 1S -0.04920 1.21546 8 1PX -0.06394 -0.03058 0.93732 9 1PY 0.01186 0.04827 -0.03045 0.97657 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S -0.03776 0.54669 -0.36754 0.71846 0.00000 12 6 C 1S 0.05840 0.26733 -0.27300 -0.38126 0.00000 13 1PX 0.06359 0.30916 -0.19073 -0.40145 0.00000 14 1PY 0.06450 0.35258 -0.34217 -0.36445 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.27689 16 7 H 1S -0.02846 -0.04786 0.03600 0.05730 0.00000 17 8 C 1S 0.00531 -0.01658 0.01612 0.03421 0.00000 18 1PX 0.01011 -0.00363 -0.00070 -0.01686 0.00000 19 1PY -0.00526 -0.03016 0.03622 0.04153 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00201 21 9 H 1S -0.00409 -0.02298 0.01816 0.02737 0.00000 22 10 H 1S 0.00906 0.05840 -0.04834 -0.07660 0.00000 11 12 13 14 15 11 5 H 1S 0.88034 12 6 C 1S -0.04786 1.21546 13 1PX -0.04761 -0.05396 0.98803 14 1PY -0.04809 0.01880 -0.01860 0.92586 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S -0.02696 0.54669 -0.78323 0.19446 0.00000 17 8 C 1S 0.04534 0.30994 0.15283 -0.46643 0.00000 18 1PX -0.01572 -0.13216 0.09144 0.19693 0.00000 19 1PY 0.06136 0.48532 0.21949 -0.55410 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96087 21 9 H 1S 0.00304 -0.03443 -0.02134 0.07236 0.00000 22 10 H 1S -0.02846 -0.04920 -0.02609 0.05956 0.00000 16 17 18 19 20 16 7 H 1S 0.88034 17 8 C 1S -0.04328 1.24643 18 1PX 0.01916 0.01757 1.01480 19 1PY -0.06767 -0.06454 0.01646 0.95373 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 21 9 H 1S 0.11322 0.54206 0.78387 -0.21970 0.00000 22 10 H 1S -0.03776 0.54565 -0.56449 -0.58463 0.00000 21 22 21 9 H 1S 0.88803 22 10 H 1S -0.09148 0.88734 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24643 2 1PX 0.00000 0.94960 3 1PY 0.00000 0.00000 1.01893 4 1PZ 0.00000 0.00000 0.00000 0.99302 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.88803 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.88734 7 4 C 1S 0.00000 1.21546 8 1PX 0.00000 0.00000 0.93732 9 1PY 0.00000 0.00000 0.00000 0.97657 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.88034 12 6 C 1S 0.00000 1.21546 13 1PX 0.00000 0.00000 0.98803 14 1PY 0.00000 0.00000 0.00000 0.92586 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.00698 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.88034 17 8 C 1S 0.00000 1.24643 18 1PX 0.00000 0.00000 1.01480 19 1PY 0.00000 0.00000 0.00000 0.95373 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99302 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.88803 22 10 H 1S 0.00000 0.88734 Gross orbital populations: 1 1 1 C 1S 1.24643 2 1PX 0.94960 3 1PY 1.01893 4 1PZ 0.99302 5 2 H 1S 0.88803 6 3 H 1S 0.88734 7 4 C 1S 1.21546 8 1PX 0.93732 9 1PY 0.97657 10 1PZ 1.00698 11 5 H 1S 0.88034 12 6 C 1S 1.21546 13 1PX 0.98803 14 1PY 0.92586 15 1PZ 1.00698 16 7 H 1S 0.88034 17 8 C 1S 1.24643 18 1PX 1.01480 19 1PY 0.95373 20 1PZ 0.99302 21 9 H 1S 0.88803 22 10 H 1S 0.88734 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 0.888029 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887336 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 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 0.880341 0.000000 0.000000 0.000000 8 C 0.000000 4.207967 0.000000 0.000000 9 H 0.000000 0.000000 0.888029 0.000000 10 H 0.000000 0.000000 0.000000 0.887336 Mulliken atomic charges: 1 1 C -0.207967 2 H 0.111971 3 H 0.112664 4 C -0.136327 5 H 0.119659 6 C -0.136327 7 H 0.119659 8 C -0.207967 9 H 0.111971 10 H 0.112664 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 -0.016669 5 H 0.000000 6 C -0.016667 7 H 0.000000 8 C 0.016668 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|22-Mar-2011|0||# opt am1 geom=c onnectivity pop=full gfprint||geometry optimisation for cis-butadiene| |0,1|C,-2.5218653001,-0.35099671,-1.1506846999|H,-2.1231400604,-0.3509 9671,-2.1733284544|H,-3.6173354341,-0.35099671,-1.0807780743|C,-1.7454 257583,-0.35099671,-0.0646164497|H,-2.2057971074,-0.35099671,0.9401981 84|C,-0.2959526529,-0.35099671,-0.0621854958|H,0.1610436202,-0.3509967 1,0.9441677774|C,0.4841216875,-0.35099671,-1.1456451004|H,0.0888287517 ,-0.35099671,-2.169619952|H,1.579351954,-0.35099671,-1.0720671449||Ver sion=IA32W-G03RevE.01|State=1-A'|HF=0.0488014|RMSD=0.000e+000|RMSF=7.3 63e-006|Thermal=0.|Dipole=0.0000277,0.,-0.0163182|PG=CS [SG(C4H6)]||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Tue Mar 22 21:01:48 2011.