Entering Link 1 = C:\G03W\l1.exe PID= 2320. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 18-Feb-2009 ****************************************** %chk=cis_butadiene_opt %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ----------------- Cis Butadiene Opt ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 Variables: B1 1.35502 B2 1.44784 B3 1.37457 B4 1.1012 B5 1.09911 B6 1.10281 B7 1.10661 B8 1.10683 B9 1.10616 A1 123.18632 A2 118.84993 A3 120.8288 A4 121.79327 A5 118.67663 A6 116.94362 A7 96.14173 A8 95.68341 D1 34.20487 D2 -179.70772 D3 1.17816 D4 -179.39796 D5 -154.05338 D6 -148.87902 D7 130.24991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 estimate D2E/DX2 ! ! R2 R(1,5) 1.1012 estimate D2E/DX2 ! ! R3 R(1,6) 1.0991 estimate D2E/DX2 ! ! R4 R(2,3) 1.4478 estimate D2E/DX2 ! ! R5 R(2,7) 1.1028 estimate D2E/DX2 ! ! R6 R(3,4) 1.3746 estimate D2E/DX2 ! ! R7 R(3,8) 1.1066 estimate D2E/DX2 ! ! R8 R(4,9) 1.1068 estimate D2E/DX2 ! ! R9 R(4,10) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.8288 estimate D2E/DX2 ! ! A2 A(2,1,6) 121.7933 estimate D2E/DX2 ! ! A3 A(5,1,6) 117.3723 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.1863 estimate D2E/DX2 ! ! A5 A(1,2,7) 118.6766 estimate D2E/DX2 ! ! A6 A(3,2,7) 118.1344 estimate D2E/DX2 ! ! A7 A(2,3,4) 118.8499 estimate D2E/DX2 ! ! A8 A(2,3,8) 116.9436 estimate D2E/DX2 ! ! A9 A(4,3,8) 123.6474 estimate D2E/DX2 ! ! A10 A(3,4,9) 96.1417 estimate D2E/DX2 ! ! A11 A(3,4,10) 95.6834 estimate D2E/DX2 ! ! A12 A(9,4,10) 80.3537 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -179.7077 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 0.8943 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 1.1782 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 34.2049 estimate D2E/DX2 ! ! D5 D(1,2,3,8) -154.0534 estimate D2E/DX2 ! ! D6 D(7,2,3,4) -146.3941 estimate D2E/DX2 ! ! D7 D(2,3,4,9) -148.879 estimate D2E/DX2 ! ! D8 D(2,3,4,10) 130.2499 estimate D2E/DX2 ! ! D9 D(8,3,4,9) 39.9689 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 40 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.355024 3 6 0 1.211687 0.000000 2.147517 4 6 0 2.311780 0.676814 1.677245 5 1 0 -0.945587 0.004824 -0.564335 6 1 0 0.933993 -0.019208 -0.579071 7 1 0 -0.967488 -0.010166 1.884225 8 1 0 1.145781 -0.431623 3.164347 9 1 0 3.066367 0.009178 2.135441 10 1 0 2.506929 1.232637 2.613499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355024 0.000000 3 C 2.465768 1.447836 0.000000 4 C 2.935226 2.430273 1.374568 0.000000 5 H 1.101196 2.139649 3.465256 4.010822 0.000000 6 H 1.099106 2.147891 2.740760 2.733807 1.879792 7 H 2.118121 1.102809 2.195046 3.356840 2.448704 8 H 3.392964 2.184665 1.106609 2.190812 4.297369 9 H 3.736683 3.164133 1.854742 1.106835 4.835761 10 H 3.825502 3.063959 1.847751 1.106162 4.850363 6 7 8 9 10 6 H 0.000000 7 H 3.111838 0.000000 8 H 3.772017 2.506440 0.000000 9 H 3.452013 4.041715 2.222971 0.000000 10 H 3.772763 3.761379 2.219441 1.427712 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529638 -0.490814 -0.048784 2 6 0 0.702332 0.574140 0.083613 3 6 0 -0.723572 0.504778 -0.157667 4 6 0 -1.393874 -0.653384 0.156647 5 1 0 2.608629 -0.395293 0.149426 6 1 0 1.159935 -1.474945 -0.369471 7 1 0 1.132957 1.545160 0.380043 8 1 0 -1.228020 1.443689 -0.455262 9 1 0 -2.159542 -0.566415 -0.637879 10 1 0 -2.201101 -0.160523 0.730290 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7397408 5.8516822 4.7474371 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.9169145324 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= 0.756D+00 DiagD=T ESCF= 11.047532 Diff= 0.671D+01 RMSDP= 0.302D+00. It= 2 PL= 0.700D-01 DiagD=T ESCF= 6.698102 Diff=-0.435D+01 RMSDP= 0.103D-01. It= 3 PL= 0.421D-01 DiagD=F ESCF= 6.323366 Diff=-0.375D+00 RMSDP= 0.843D-02. It= 4 PL= 0.207D-01 DiagD=F ESCF= 6.182756 Diff=-0.141D+00 RMSDP= 0.275D-02. It= 5 PL= 0.150D-01 DiagD=F ESCF= 6.221719 Diff= 0.390D-01 RMSDP= 0.229D-02. It= 6 PL= 0.122D-01 DiagD=F ESCF= 6.212841 Diff=-0.888D-02 RMSDP= 0.103D-01. It= 7 PL= 0.152D-01 DiagD=F ESCF= 6.109898 Diff=-0.103D+00 RMSDP= 0.222D-02. It= 8 PL= 0.443D-02 DiagD=F ESCF= 6.181195 Diff= 0.713D-01 RMSDP= 0.115D-02. It= 9 PL= 0.505D-02 DiagD=F ESCF= 6.178718 Diff=-0.248D-02 RMSDP= 0.317D-02. It= 10 PL= 0.459D-02 DiagD=F ESCF= 6.167706 Diff=-0.110D-01 RMSDP= 0.853D-03. It= 11 PL= 0.267D-02 DiagD=F ESCF= 6.173303 Diff= 0.560D-02 RMSDP= 0.544D-03. 3-point extrapolation. It= 12 PL= 0.250D-02 DiagD=F ESCF= 6.172831 Diff=-0.472D-03 RMSDP= 0.351D-02. It= 13 PL= 0.193D-01 DiagD=F ESCF= 6.172740 Diff=-0.905D-04 RMSDP= 0.466D-03. It= 14 PL= 0.266D-02 DiagD=F ESCF= 6.172970 Diff= 0.230D-03 RMSDP= 0.505D-03. It= 15 PL= 0.227D-02 DiagD=F ESCF= 6.172582 Diff=-0.388D-03 RMSDP= 0.291D-02. It= 16 PL= 0.184D-02 DiagD=F ESCF= 6.164995 Diff=-0.759D-02 RMSDP= 0.275D-03. It= 17 PL= 0.574D-03 DiagD=F ESCF= 6.171493 Diff= 0.650D-02 RMSDP= 0.848D-04. It= 18 PL= 0.181D-03 DiagD=F ESCF= 6.171480 Diff=-0.136D-04 RMSDP= 0.455D-04. It= 19 PL= 0.106D-03 DiagD=F ESCF= 6.171476 Diff=-0.321D-05 RMSDP= 0.178D-04. It= 20 PL= 0.707D-04 DiagD=F ESCF= 6.171477 Diff= 0.247D-06 RMSDP= 0.119D-04. It= 21 PL= 0.533D-04 DiagD=F ESCF= 6.171476 Diff=-0.226D-06 RMSDP= 0.375D-04. It= 22 PL= 0.310D-04 DiagD=F ESCF= 6.171475 Diff=-0.134D-05 RMSDP= 0.603D-05. It= 23 PL= 0.951D-05 DiagD=F ESCF= 6.171476 Diff= 0.967D-06 RMSDP= 0.270D-05. It= 24 PL= 0.983D-05 DiagD=F ESCF= 6.171476 Diff=-0.162D-07 RMSDP= 0.571D-05. It= 25 PL= 0.724D-05 DiagD=F ESCF= 6.171476 Diff=-0.412D-07 RMSDP= 0.144D-05. It= 26 PL= 0.489D-05 DiagD=F ESCF= 6.171476 Diff= 0.206D-07 RMSDP= 0.973D-06. It= 27 PL= 0.446D-05 DiagD=F ESCF= 6.171476 Diff=-0.148D-08 RMSDP= 0.618D-05. It= 28 PL= 0.248D-05 DiagD=F ESCF= 6.171476 Diff=-0.337D-07 RMSDP= 0.446D-06. It= 29 PL= 0.129D-05 DiagD=F ESCF= 6.171476 Diff= 0.301D-07 RMSDP= 0.252D-06. It= 30 PL= 0.672D-06 DiagD=F ESCF= 6.171476 Diff=-0.937D-10 RMSDP= 0.302D-06. It= 31 PL= 0.618D-06 DiagD=F ESCF= 6.171476 Diff=-0.103D-09 RMSDP= 0.112D-06. It= 32 PL= 0.440D-06 DiagD=F ESCF= 6.171476 Diff= 0.280D-10 RMSDP= 0.777D-07. Energy= 0.226802006962 NIter= 33. Dipole moment= 0.325844 1.052964 -0.278756 ********************************************************************** 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 -- -1.34196 -1.13864 -0.88778 -0.69562 -0.62389 Alpha occ. eigenvalues -- -0.52639 -0.51103 -0.46725 -0.44692 -0.38555 Alpha occ. eigenvalues -- -0.29555 Alpha virt. eigenvalues -- -0.04019 0.04800 0.12611 0.14062 0.14430 Alpha virt. eigenvalues -- 0.16238 0.16432 0.18384 0.19148 0.20080 Alpha virt. eigenvalues -- 0.20767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.097818 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.223036 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.442628 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.885784 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855220 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.875528 0.000000 0.000000 0.000000 8 H 0.000000 0.916139 0.000000 0.000000 9 H 0.000000 0.000000 0.981030 0.000000 10 H 0.000000 0.000000 0.000000 0.810213 Mulliken atomic charges: 1 1 C -0.097818 2 C -0.223036 3 C 0.087398 4 C -0.442628 5 H 0.114216 6 H 0.144780 7 H 0.124472 8 H 0.083861 9 H 0.018970 10 H 0.189787 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.161177 2 C -0.098564 3 C 0.171259 4 C -0.233872 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002017081 0.001196264 0.019819022 2 6 -0.004165037 -0.000724906 -0.008197446 3 6 -0.057459484 0.010075333 -0.027602038 4 6 0.007320625 -0.025407634 0.034530817 5 1 0.002729284 -0.000387516 0.000096815 6 1 -0.000146702 0.001251261 -0.000293289 7 1 0.000867241 -0.001293136 0.003053551 8 1 0.003628753 -0.022326210 -0.006111156 9 1 0.040180261 -0.026842152 -0.006917600 10 1 0.005027978 0.064458696 -0.008378676 ------------------------------------------------------------------- Cartesian Forces: Max 0.064458696 RMS 0.021403330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080469474 RMS 0.025463701 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= 2.06545593D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.487 Iteration 1 RMS(Cart)= 0.10573587 RMS(Int)= 0.02312087 Iteration 2 RMS(Cart)= 0.02852582 RMS(Int)= 0.00563280 Iteration 3 RMS(Cart)= 0.00092180 RMS(Int)= 0.00558577 Iteration 4 RMS(Cart)= 0.00000648 RMS(Int)= 0.00558577 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00558577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56063 -0.01962 0.00000 -0.01511 -0.01511 2.54552 R2 2.08096 -0.00239 0.00000 -0.00282 -0.00282 2.07814 R3 2.07701 0.00001 0.00000 0.00114 0.00114 2.07815 R4 2.73601 -0.00901 0.00000 -0.01415 -0.01415 2.72186 R5 2.08401 0.00072 0.00000 -0.00258 -0.00258 2.08143 R6 2.59756 0.04147 0.00000 0.02786 0.02786 2.62542 R7 2.09119 0.00288 0.00000 0.00195 0.00195 2.09314 R8 2.09161 0.04072 0.00000 0.04748 0.04748 2.13910 R9 2.09034 0.02618 0.00000 0.03690 0.03690 2.12724 A1 2.10886 0.00162 0.00000 -0.00233 -0.00234 2.10652 A2 2.12569 -0.00041 0.00000 0.00852 0.00850 2.13420 A3 2.04853 -0.00112 0.00000 -0.00633 -0.00634 2.04219 A4 2.15001 -0.00704 0.00000 -0.00161 -0.00162 2.14838 A5 2.07130 0.00683 0.00000 0.01547 0.01545 2.08675 A6 2.06183 0.00030 0.00000 -0.01377 -0.01379 2.04805 A7 2.07432 0.01136 0.00000 0.04650 0.03157 2.10590 A8 2.04105 -0.00719 0.00000 0.00270 -0.01261 2.02844 A9 2.15805 0.00089 0.00000 -0.00723 -0.02192 2.13613 A10 1.67799 0.03994 0.00000 0.12339 0.12074 1.79873 A11 1.66999 0.08047 0.00000 0.15850 0.15610 1.82609 A12 1.40244 0.05177 0.00000 0.18480 0.17461 1.57704 D1 -3.13649 0.00512 0.00000 -0.00022 0.00035 -3.13614 D2 0.01561 -0.00577 0.00000 -0.01044 -0.01101 0.00460 D3 0.02056 -0.00222 0.00000 0.01106 0.01106 0.03162 D4 0.59699 -0.01906 0.00000 -0.11381 -0.11536 0.48163 D5 -2.68874 0.01812 0.00000 0.19332 0.19546 -2.49328 D6 -2.55506 -0.00819 0.00000 -0.10348 -0.10406 -2.65912 D7 -2.59843 0.01562 0.00000 0.03037 0.03578 -2.56265 D8 2.27329 -0.04744 0.00000 -0.18118 -0.19077 2.08252 D9 0.69759 -0.02359 0.00000 -0.30000 -0.29583 0.40176 Item Value Threshold Converged? Maximum Force 0.080469 0.000450 NO RMS Force 0.025464 0.000300 NO Maximum Displacement 0.374359 0.001800 NO RMS Displacement 0.120900 0.001200 NO Predicted change in Energy=-4.603578D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004344 0.016985 0.020818 2 6 0 -0.032101 0.006318 1.367313 3 6 0 1.152652 0.023086 2.186263 4 6 0 2.326712 0.602868 1.721910 5 1 0 -0.925667 0.008567 -0.566005 6 1 0 0.949565 0.009957 -0.541202 7 1 0 -1.004352 -0.015421 1.884457 8 1 0 1.116582 -0.584599 3.111618 9 1 0 3.132212 -0.036045 2.195509 10 1 0 2.543515 1.430739 2.453210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347031 0.000000 3 C 2.451082 1.440347 0.000000 4 C 2.937749 2.458782 1.389311 0.000000 5 H 1.099705 2.129831 3.448854 4.020661 0.000000 6 H 1.099708 2.146185 2.735046 2.714729 1.875396 7 H 2.119356 1.101445 2.178356 3.391856 2.451842 8 H 3.339465 2.170543 1.107640 2.192209 4.248239 9 H 3.809942 3.271174 1.980464 1.131961 4.908597 10 H 3.789805 3.137187 1.996809 1.125688 4.813881 6 7 8 9 10 6 H 0.000000 7 H 3.114844 0.000000 8 H 3.704657 2.515601 0.000000 9 H 3.500807 4.148293 2.280993 0.000000 10 H 3.677744 3.873269 2.555626 1.601384 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505592 -0.523673 -0.053302 2 6 0 0.729374 0.567751 0.090818 3 6 0 -0.697319 0.549725 -0.106213 4 6 0 -1.426636 -0.614239 0.102285 5 1 0 2.591287 -0.466181 0.111964 6 1 0 1.098167 -1.497651 -0.361082 7 1 0 1.189051 1.528093 0.372991 8 1 0 -1.137133 1.448431 -0.581352 9 1 0 -2.254791 -0.538191 -0.665641 10 1 0 -2.152646 -0.351885 0.921585 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2267516 5.8312969 4.7221377 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.5706483453 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= 0.723D+00 DiagD=T ESCF= 8.771590 Diff= 0.444D+01 RMSDP= 0.302D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 5.141581 Diff=-0.363D+01 RMSDP= 0.968D-02. It= 3 PL= 0.319D-01 DiagD=F ESCF= 4.826489 Diff=-0.315D+00 RMSDP= 0.781D-02. It= 4 PL= 0.148D-01 DiagD=F ESCF= 4.717387 Diff=-0.109D+00 RMSDP= 0.214D-02. It= 5 PL= 0.936D-02 DiagD=F ESCF= 4.746713 Diff= 0.293D-01 RMSDP= 0.141D-02. 3-point extrapolation. It= 6 PL= 0.687D-02 DiagD=F ESCF= 4.743027 Diff=-0.369D-02 RMSDP= 0.341D-02. It= 7 PL= 0.292D-01 DiagD=F ESCF= 4.741085 Diff=-0.194D-02 RMSDP= 0.162D-02. It= 8 PL= 0.851D-02 DiagD=F ESCF= 4.744823 Diff= 0.374D-02 RMSDP= 0.123D-02. It= 9 PL= 0.607D-02 DiagD=F ESCF= 4.742138 Diff=-0.269D-02 RMSDP= 0.281D-02. It= 10 PL= 0.975D-03 DiagD=F ESCF= 4.733617 Diff=-0.852D-02 RMSDP= 0.118D-03. It= 11 PL= 0.461D-03 DiagD=F ESCF= 4.739519 Diff= 0.590D-02 RMSDP= 0.523D-04. It= 12 PL= 0.157D-03 DiagD=F ESCF= 4.739512 Diff=-0.700D-05 RMSDP= 0.426D-04. It= 13 PL= 0.535D-04 DiagD=F ESCF= 4.739508 Diff=-0.364D-05 RMSDP= 0.986D-05. It= 14 PL= 0.271D-04 DiagD=F ESCF= 4.739509 Diff= 0.863D-06 RMSDP= 0.604D-05. It= 15 PL= 0.166D-04 DiagD=F ESCF= 4.739509 Diff=-0.900D-07 RMSDP= 0.100D-04. It= 16 PL= 0.516D-05 DiagD=F ESCF= 4.739509 Diff=-0.151D-06 RMSDP= 0.756D-06. It= 17 PL= 0.304D-05 DiagD=F ESCF= 4.739509 Diff= 0.914D-07 RMSDP= 0.458D-06. It= 18 PL= 0.228D-05 DiagD=F ESCF= 4.739509 Diff=-0.394D-09 RMSDP= 0.116D-05. It= 19 PL= 0.169D-06 DiagD=F ESCF= 4.739509 Diff=-0.142D-08 RMSDP= 0.535D-07. Energy= 0.174177145770 NIter= 20. Dipole moment= 0.152613 0.626351 -0.033437 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803140 0.000007265 0.010013800 2 6 -0.006387586 0.013308692 0.000980191 3 6 -0.010817358 -0.000328893 -0.038218321 4 6 0.002246080 -0.026609064 0.095816277 5 1 0.002040485 -0.000854412 -0.000762016 6 1 -0.001069108 0.001497176 0.000255827 7 1 -0.001131761 -0.001714289 0.002114206 8 1 0.004798617 -0.014447253 -0.009367838 9 1 0.011800481 -0.007813643 -0.014444379 10 1 -0.002282989 0.036954420 -0.046387747 ------------------------------------------------------------------- Cartesian Forces: Max 0.095816277 RMS 0.023137374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075814507 RMS 0.021604956 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 -0.9736914E-02 0.2824794E-01 0.3446947 Update second derivatives using D2CorL and points 1 2 Trust test= 1.14D+00 RLast= 5.14D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.810 Quartic linear search produced a step of 0.82536. Iteration 1 RMS(Cart)= 0.09717006 RMS(Int)= 0.01737062 Iteration 2 RMS(Cart)= 0.01818702 RMS(Int)= 0.00925841 Iteration 3 RMS(Cart)= 0.00042551 RMS(Int)= 0.00925392 Iteration 4 RMS(Cart)= 0.00001126 RMS(Int)= 0.00925391 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.00925391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54552 -0.00945 -0.01247 0.00000 -0.01247 2.53305 R2 2.07814 -0.00131 -0.00233 0.00000 -0.00233 2.07581 R3 2.07815 -0.00106 0.00094 0.00000 0.00094 2.07909 R4 2.72186 -0.00258 -0.01168 0.00000 -0.01168 2.71018 R5 2.08143 0.00203 -0.00213 0.00000 -0.00213 2.07930 R6 2.62542 -0.00070 0.02300 0.00000 0.02300 2.64841 R7 2.09314 -0.00006 0.00161 0.00000 0.00161 2.09474 R8 2.13910 0.00676 0.03919 0.00000 0.03919 2.17829 R9 2.12724 -0.00340 0.03046 0.00000 0.03046 2.15770 A1 2.10652 0.00218 -0.00193 0.00000 -0.00195 2.10457 A2 2.13420 -0.00068 0.00702 0.00000 0.00700 2.14119 A3 2.04219 -0.00140 -0.00524 0.00000 -0.00526 2.03693 A4 2.14838 -0.00448 -0.00134 0.00000 -0.00137 2.14702 A5 2.08675 0.00362 0.01275 0.00000 0.01272 2.09948 A6 2.04805 0.00086 -0.01138 0.00000 -0.01140 2.03664 A7 2.10590 0.00862 0.02606 0.00000 0.00430 2.11019 A8 2.02844 -0.00628 -0.01041 0.00000 -0.03452 1.99392 A9 2.13613 -0.00643 -0.01809 0.00000 -0.03961 2.09652 A10 1.79873 0.03327 0.09965 0.00000 0.09068 1.88940 A11 1.82609 0.07581 0.12884 0.00000 0.12073 1.94683 A12 1.57704 0.04328 0.14411 0.00000 0.12338 1.70043 D1 -3.13614 0.00252 0.00029 0.00000 0.00063 -3.13551 D2 0.00460 -0.00408 -0.00909 0.00000 -0.00943 -0.00483 D3 0.03162 -0.00264 0.00913 0.00000 0.00913 0.04075 D4 0.48163 -0.01372 -0.09521 0.00000 -0.09595 0.38568 D5 -2.49328 0.01354 0.16132 0.00000 0.16241 -2.33087 D6 -2.65912 -0.00726 -0.08589 0.00000 -0.08624 -2.74536 D7 -2.56265 0.01079 0.02953 0.00000 0.03781 -2.52484 D8 2.08252 -0.06342 -0.15745 0.00000 -0.17520 1.90733 D9 0.40176 -0.01805 -0.24417 0.00000 -0.23470 0.16706 Item Value Threshold Converged? Maximum Force 0.075815 0.000450 NO RMS Force 0.021605 0.000300 NO Maximum Displacement 0.358515 0.001800 NO RMS Displacement 0.106150 0.001200 NO Predicted change in Energy=-3.611366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019775 0.035999 0.048933 2 6 0 -0.055496 0.009780 1.386994 3 6 0 1.100285 0.042967 2.235465 4 6 0 2.319728 0.554281 1.771070 5 1 0 -0.892428 0.014566 -0.562681 6 1 0 0.977701 0.047227 -0.492088 7 1 0 -1.034817 -0.029007 1.887122 8 1 0 1.086091 -0.705045 3.053405 9 1 0 3.172460 -0.061852 2.242180 10 1 0 2.570162 1.553540 2.263492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340433 0.000000 3 C 2.438949 1.434166 0.000000 4 C 2.919616 2.466918 1.401480 0.000000 5 H 1.098474 2.121724 3.435307 4.006948 0.000000 6 H 1.100205 2.144725 2.730309 2.679556 1.871745 7 H 2.120219 1.100319 2.164529 3.406856 2.454324 8 H 3.273076 2.142690 1.108490 2.179942 4.184310 9 H 3.841788 3.340086 2.074835 1.152700 4.939271 10 H 3.702929 3.169467 2.107880 1.141804 4.727074 6 7 8 9 10 6 H 0.000000 7 H 3.117159 0.000000 8 H 3.626042 2.513065 0.000000 9 H 3.507861 4.222361 2.329103 0.000000 10 H 3.521098 3.954995 2.815607 1.724154 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.474644 -0.551313 -0.063606 2 6 0 0.746625 0.562461 0.098430 3 6 0 -0.678717 0.593879 -0.057280 4 6 0 -1.442065 -0.575152 0.064429 5 1 0 2.564634 -0.531070 0.071140 6 1 0 1.031367 -1.512257 -0.364512 7 1 0 1.234783 1.509507 0.373218 8 1 0 -1.051288 1.440452 -0.668226 9 1 0 -2.316515 -0.514968 -0.684191 10 1 0 -2.065907 -0.570916 1.020735 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6504735 5.8884694 4.7434884 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.4377961011 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= 0.718D+00 DiagD=T ESCF= 7.662923 Diff= 0.333D+01 RMSDP= 0.302D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 4.156229 Diff=-0.351D+01 RMSDP= 0.818D-02. It= 3 PL= 0.168D-01 DiagD=F ESCF= 3.887177 Diff=-0.269D+00 RMSDP= 0.444D-02. It= 4 PL= 0.625D-02 DiagD=F ESCF= 3.836526 Diff=-0.507D-01 RMSDP= 0.810D-03. It= 5 PL= 0.389D-02 DiagD=F ESCF= 3.850162 Diff= 0.136D-01 RMSDP= 0.469D-03. It= 6 PL= 0.242D-02 DiagD=F ESCF= 3.849646 Diff=-0.515D-03 RMSDP= 0.719D-03. It= 7 PL= 0.266D-03 DiagD=F ESCF= 3.848914 Diff=-0.732D-03 RMSDP= 0.379D-04. It= 8 PL= 0.130D-03 DiagD=F ESCF= 3.849363 Diff= 0.450D-03 RMSDP= 0.199D-04. It= 9 PL= 0.810D-04 DiagD=F ESCF= 3.849362 Diff=-0.966D-06 RMSDP= 0.268D-04. It= 10 PL= 0.105D-04 DiagD=F ESCF= 3.849361 Diff=-0.108D-05 RMSDP= 0.235D-05. It= 11 PL= 0.780D-05 DiagD=F ESCF= 3.849362 Diff= 0.579D-06 RMSDP= 0.139D-05. It= 12 PL= 0.566D-05 DiagD=F ESCF= 3.849362 Diff=-0.402D-08 RMSDP= 0.253D-05. It= 13 PL= 0.817D-06 DiagD=F ESCF= 3.849362 Diff=-0.784D-08 RMSDP= 0.119D-06. It= 14 PL= 0.361D-06 DiagD=F ESCF= 3.849362 Diff= 0.505D-08 RMSDP= 0.521D-07. Energy= 0.141464215771 NIter= 15. Dipole moment= 0.043471 0.346749 0.014224 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451907 -0.001122600 0.001738893 2 6 -0.012155244 0.020638230 0.005041664 3 6 0.033316426 -0.010152408 -0.045838592 4 6 -0.005228522 -0.011032068 0.114074792 5 1 0.001351231 -0.000922820 -0.001580956 6 1 -0.001559183 0.001679509 0.000636716 7 1 -0.002730472 -0.001834237 0.001444967 8 1 0.003211837 -0.005843736 -0.005184022 9 1 -0.008273101 0.004786896 -0.017543647 10 1 -0.007481066 0.003803234 -0.052789815 ------------------------------------------------------------------- Cartesian Forces: Max 0.114074792 RMS 0.026096834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.064953550 RMS 0.019352416 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 0.7668118E-02 0.1069545E-01 0.7169515 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.734 Quartic linear search produced a step of 1.01456. Iteration 1 RMS(Cart)= 0.10427239 RMS(Int)= 0.01837878 Iteration 2 RMS(Cart)= 0.01856887 RMS(Int)= 0.00992018 Iteration 3 RMS(Cart)= 0.00045611 RMS(Int)= 0.00991634 Iteration 4 RMS(Cart)= 0.00001718 RMS(Int)= 0.00991634 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00991634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53305 -0.00084 -0.01265 0.00000 -0.01265 2.52040 R2 2.07581 -0.00022 -0.00236 0.00000 -0.00236 2.07345 R3 2.07909 -0.00165 0.00095 0.00000 0.00095 2.08004 R4 2.71018 0.00779 -0.01185 0.00000 -0.01185 2.69833 R5 2.07930 0.00315 -0.00216 0.00000 -0.00216 2.07714 R6 2.64841 -0.03364 0.02333 0.00000 0.02333 2.67174 R7 2.09474 0.00008 0.00163 0.00000 0.00163 2.09637 R8 2.17829 -0.01585 0.03976 0.00000 0.03976 2.21805 R9 2.15770 -0.02108 0.03090 0.00000 0.03090 2.18860 A1 2.10457 0.00268 -0.00198 0.00000 -0.00200 2.10257 A2 2.14119 -0.00104 0.00710 0.00000 0.00708 2.14827 A3 2.03693 -0.00154 -0.00533 0.00000 -0.00536 2.03158 A4 2.14702 -0.00145 -0.00139 0.00000 -0.00141 2.14561 A5 2.09948 0.00074 0.01291 0.00000 0.01289 2.11237 A6 2.03664 0.00070 -0.01157 0.00000 -0.01160 2.02505 A7 2.11019 0.01166 0.00436 0.00000 -0.01472 2.09547 A8 1.99392 -0.00664 -0.03502 0.00000 -0.05901 1.93491 A9 2.09652 -0.00922 -0.04018 0.00000 -0.06048 2.03604 A10 1.88940 0.02413 0.09200 0.00000 0.07652 1.96592 A11 1.94683 0.05742 0.12249 0.00000 0.10816 2.05499 A12 1.70043 0.02753 0.12518 0.00000 0.10003 1.80046 D1 -3.13551 0.00004 0.00064 0.00000 0.00020 -3.13530 D2 -0.00483 -0.00178 -0.00956 0.00000 -0.00912 -0.01395 D3 0.04075 -0.00301 0.00926 0.00000 0.00926 0.05001 D4 0.38568 -0.00679 -0.09734 0.00000 -0.09579 0.28990 D5 -2.33087 0.00602 0.16477 0.00000 0.16276 -2.16811 D6 -2.74536 -0.00504 -0.08749 0.00000 -0.08703 -2.83239 D7 -2.52484 0.00564 0.03836 0.00000 0.04507 -2.47977 D8 1.90733 -0.06495 -0.17775 0.00000 -0.19604 1.71129 D9 0.16706 -0.00688 -0.23811 0.00000 -0.22653 -0.05947 Item Value Threshold Converged? Maximum Force 0.064954 0.000450 NO RMS Force 0.019352 0.000300 NO Maximum Displacement 0.434772 0.001800 NO RMS Displacement 0.113220 0.001200 NO Predicted change in Energy=-2.061344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045741 0.060053 0.087424 2 6 0 -0.075139 0.012888 1.414837 3 6 0 1.044944 0.067155 2.298778 4 6 0 2.298072 0.521096 1.827066 5 1 0 -0.843648 0.021170 -0.553962 6 1 0 1.018417 0.098148 -0.426396 7 1 0 -1.063268 -0.052356 1.891843 8 1 0 1.056613 -0.811347 2.976096 9 1 0 3.197311 -0.078511 2.284785 10 1 0 2.584420 1.624158 2.033420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333739 0.000000 3 C 2.426632 1.427895 0.000000 4 C 2.883038 2.461776 1.413826 0.000000 5 H 1.097225 2.113491 3.421553 3.973616 0.000000 6 H 1.100709 2.143193 2.725480 2.625737 1.868017 7 H 2.120958 1.099177 2.150451 3.410521 2.456746 8 H 3.182079 2.097083 1.109352 2.153345 4.094556 9 H 3.844474 3.387343 2.157335 1.173740 4.939410 10 H 3.560648 3.170504 2.205597 1.158155 4.584296 6 7 8 9 10 6 H 0.000000 7 H 3.119343 0.000000 8 H 3.522158 2.499114 0.000000 9 H 3.482713 4.278741 2.365913 0.000000 10 H 3.291165 4.017010 3.025643 1.826993 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433688 -0.577759 -0.076561 2 6 0 0.758649 0.558303 0.103842 3 6 0 -0.662750 0.642129 -0.003320 4 6 0 -1.446714 -0.533691 0.038540 5 1 0 2.526357 -0.597229 0.021406 6 1 0 0.951298 -1.523897 -0.365841 7 1 0 1.278400 1.490739 0.365783 8 1 0 -0.958253 1.411150 -0.746251 9 1 0 -2.359207 -0.494792 -0.698692 10 1 0 -1.935829 -0.819864 1.048587 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9858641 6.0238695 4.8017750 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.4492873075 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.721D+00 DiagD=T ESCF= 7.118302 Diff= 0.278D+01 RMSDP= 0.302D+00. It= 2 PL= 0.530D-01 DiagD=T ESCF= 3.639812 Diff=-0.348D+01 RMSDP= 0.803D-02. It= 3 PL= 0.158D-01 DiagD=F ESCF= 3.375098 Diff=-0.265D+00 RMSDP= 0.411D-02. It= 4 PL= 0.411D-02 DiagD=F ESCF= 3.329104 Diff=-0.460D-01 RMSDP= 0.661D-03. It= 5 PL= 0.250D-02 DiagD=F ESCF= 3.341317 Diff= 0.122D-01 RMSDP= 0.360D-03. 3-point extrapolation. It= 6 PL= 0.150D-02 DiagD=F ESCF= 3.340978 Diff=-0.340D-03 RMSDP= 0.469D-03. It= 7 PL= 0.877D-02 DiagD=F ESCF= 3.339317 Diff=-0.166D-02 RMSDP= 0.868D-03. It= 8 PL= 0.366D-02 DiagD=F ESCF= 3.341726 Diff= 0.241D-02 RMSDP= 0.486D-03. It= 9 PL= 0.216D-02 DiagD=F ESCF= 3.341114 Diff=-0.611D-03 RMSDP= 0.661D-03. It= 10 PL= 0.108D-03 DiagD=F ESCF= 3.340407 Diff=-0.707D-03 RMSDP= 0.251D-04. It= 11 PL= 0.473D-04 DiagD=F ESCF= 3.340823 Diff= 0.416D-03 RMSDP= 0.125D-04. It= 12 PL= 0.266D-04 DiagD=F ESCF= 3.340822 Diff=-0.411D-06 RMSDP= 0.136D-04. It= 13 PL= 0.511D-05 DiagD=F ESCF= 3.340822 Diff=-0.318D-06 RMSDP= 0.965D-06. It= 14 PL= 0.310D-05 DiagD=F ESCF= 3.340822 Diff= 0.156D-06 RMSDP= 0.560D-06. It= 15 PL= 0.197D-05 DiagD=F ESCF= 3.340822 Diff=-0.744D-09 RMSDP= 0.837D-06. It= 16 PL= 0.292D-06 DiagD=F ESCF= 3.340822 Diff=-0.101D-08 RMSDP= 0.408D-07. Energy= 0.122775355130 NIter= 17. Dipole moment= -0.031525 0.110532 -0.014798 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001432726 -0.002116125 -0.007443441 2 6 -0.020839826 0.026456738 0.007959739 3 6 0.075390311 -0.020307732 -0.054856377 4 6 -0.009584969 0.006894276 0.111554632 5 1 0.000620934 -0.000868192 -0.002535761 6 1 -0.001948450 0.001841023 0.000931231 7 1 -0.004427232 -0.001959062 0.000691795 8 1 0.001168383 0.001211207 0.004631249 9 1 -0.025392388 0.014867617 -0.019048597 10 1 -0.013554037 -0.026019750 -0.041884469 ------------------------------------------------------------------- Cartesian Forces: Max 0.111554632 RMS 0.029920033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061271794 RMS 0.020119838 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 0.4550607E-02 0.6421525E-02 0.7086489 Update second derivatives using D2CorL and points 3 4 RFO step: Lambda= 1.86687211D-02. Quartic linear search produced a step of 0.56466. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.407 Iteration 1 RMS(Cart)= 0.05795641 RMS(Int)= 0.05514994 Iteration 2 RMS(Cart)= 0.06463166 RMS(Int)= 0.01887126 Iteration 3 RMS(Cart)= 0.01269129 RMS(Int)= 0.01632950 Iteration 4 RMS(Cart)= 0.00067761 RMS(Int)= 0.01632317 Iteration 5 RMS(Cart)= 0.00005023 RMS(Int)= 0.01632314 Iteration 6 RMS(Cart)= 0.00000391 RMS(Int)= 0.01632314 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.01632314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52040 0.00871 -0.00714 -0.00157 -0.00871 2.51169 R2 2.07345 0.00101 -0.00133 -0.00211 -0.00344 2.07001 R3 2.08004 -0.00209 0.00054 -0.00045 0.00009 2.08013 R4 2.69833 0.02134 -0.00669 0.02313 0.01644 2.71477 R5 2.07714 0.00440 -0.00122 0.00473 0.00351 2.08066 R6 2.67174 -0.06127 0.01317 -0.05167 -0.03849 2.63325 R7 2.09637 0.00188 0.00092 0.00573 0.00665 2.10302 R8 2.21805 -0.03448 0.02245 -0.02699 -0.00453 2.21351 R9 2.18860 -0.03560 0.01745 -0.02408 -0.00664 2.18196 A1 2.10257 0.00319 -0.00113 0.01157 0.01003 2.11260 A2 2.14827 -0.00146 0.00400 -0.00708 -0.00350 2.14477 A3 2.03158 -0.00172 -0.00302 -0.00628 -0.00972 2.02186 A4 2.14561 0.00209 -0.00080 -0.01485 -0.01930 2.12631 A5 2.11237 -0.00237 0.00728 0.01271 0.01631 2.12868 A6 2.02505 0.00035 -0.00655 0.00491 -0.00531 2.01973 A7 2.09547 0.01998 -0.00831 0.09875 0.08031 2.17578 A8 1.93491 -0.00360 -0.03332 0.04927 0.00341 1.93832 A9 2.03604 -0.00785 -0.03415 0.03268 -0.01138 2.02466 A10 1.96592 0.01260 0.04321 0.08978 0.08647 2.05239 A11 2.05499 0.03262 0.06108 0.11013 0.12567 2.18066 A12 1.80046 0.01309 0.05648 0.13516 0.13969 1.94015 D1 -3.13530 -0.00307 0.00011 -0.11928 -0.11896 3.02892 D2 -0.01395 0.00138 -0.00515 0.05202 0.04670 0.03275 D3 0.05001 -0.00339 0.00523 -0.06843 -0.06323 -0.01323 D4 0.28990 0.00248 -0.05409 0.19403 0.13790 0.42780 D5 -2.16811 -0.00504 0.09190 -0.06111 0.03255 -2.13556 D6 -2.83239 -0.00174 -0.04914 0.03058 -0.01829 -2.85068 D7 -2.47977 -0.00383 0.02545 -0.07627 -0.03741 -2.51718 D8 1.71129 -0.05802 -0.11070 -0.42426 -0.55547 1.15582 D9 -0.05947 0.00655 -0.12791 0.20123 0.08042 0.02095 Item Value Threshold Converged? Maximum Force 0.061272 0.000450 NO RMS Force 0.020120 0.000300 NO Maximum Displacement 0.467836 0.001800 NO RMS Displacement 0.115098 0.001200 NO Predicted change in Energy=-3.837507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040781 0.109902 0.098852 2 6 0 -0.090953 0.058316 1.420429 3 6 0 1.048522 0.024872 2.294660 4 6 0 2.311954 0.514127 1.968945 5 1 0 -0.831148 0.029468 -0.559309 6 1 0 1.019741 0.142260 -0.403402 7 1 0 -1.068330 -0.096508 1.903174 8 1 0 1.027662 -0.878410 2.944374 9 1 0 3.241675 -0.067622 2.380317 10 1 0 2.563558 1.626050 1.785852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329129 0.000000 3 C 2.417508 1.436593 0.000000 4 C 2.969659 2.506510 1.393456 0.000000 5 H 1.095403 2.113785 3.417356 4.062765 0.000000 6 H 1.100758 2.137065 2.700768 2.726927 1.860865 7 H 2.127983 1.101036 2.156168 3.435626 2.477085 8 H 3.169810 2.109778 1.112871 2.130734 4.068810 9 H 3.934758 3.470396 2.196772 1.171341 5.023815 10 H 3.392503 3.104473 2.262297 1.154643 4.424126 6 7 8 9 10 6 H 0.000000 7 H 3.120472 0.000000 8 H 3.499919 2.467520 0.000000 9 H 3.567931 4.336432 2.424332 0.000000 10 H 3.062326 4.021391 3.158080 1.918791 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.446521 -0.576716 -0.093018 2 6 0 0.773949 0.543689 0.149720 3 6 0 -0.650969 0.622786 -0.015061 4 6 0 -1.517740 -0.466459 0.047961 5 1 0 2.541400 -0.595663 -0.064950 6 1 0 0.958721 -1.507704 -0.420097 7 1 0 1.284669 1.496843 0.356948 8 1 0 -0.926197 1.424267 -0.736421 9 1 0 -2.444291 -0.464698 -0.668656 10 1 0 -1.724865 -1.092841 0.995562 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5426679 5.8290538 4.7146710 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.3181619275 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= 0.709D+00 DiagD=T ESCF= 6.150650 Diff= 0.181D+01 RMSDP= 0.302D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 2.670046 Diff=-0.348D+01 RMSDP= 0.799D-02. It= 3 PL= 0.142D-01 DiagD=F ESCF= 2.408804 Diff=-0.261D+00 RMSDP= 0.388D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 2.367096 Diff=-0.417D-01 RMSDP= 0.685D-03. It= 5 PL= 0.757D-03 DiagD=F ESCF= 2.376611 Diff= 0.952D-02 RMSDP= 0.370D-03. 3-point extrapolation. It= 6 PL= 0.344D-03 DiagD=F ESCF= 2.376266 Diff=-0.346D-03 RMSDP= 0.377D-03. It= 7 PL= 0.124D-01 DiagD=F ESCF= 2.131473 Diff=-0.245D+00 RMSDP= 0.767D-02. It= 8 PL= 0.653D-02 DiagD=F ESCF= 2.440716 Diff= 0.309D+00 RMSDP= 0.420D-02. It= 9 PL= 0.320D-02 DiagD=F ESCF= 2.396459 Diff=-0.443D-01 RMSDP= 0.477D-02. It= 10 PL= 0.908D-03 DiagD=F ESCF= 2.358199 Diff=-0.383D-01 RMSDP= 0.335D-03. It= 11 PL= 0.549D-03 DiagD=F ESCF= 2.376252 Diff= 0.181D-01 RMSDP= 0.191D-03. It= 12 PL= 0.332D-03 DiagD=F ESCF= 2.376162 Diff=-0.901D-04 RMSDP= 0.277D-03. It= 13 PL= 0.435D-04 DiagD=F ESCF= 2.376044 Diff=-0.118D-03 RMSDP= 0.708D-05. It= 14 PL= 0.201D-04 DiagD=F ESCF= 2.376114 Diff= 0.697D-04 RMSDP= 0.326D-05. It= 15 PL= 0.107D-04 DiagD=F ESCF= 2.376114 Diff=-0.263D-07 RMSDP= 0.334D-05. It= 16 PL= 0.128D-05 DiagD=F ESCF= 2.376114 Diff=-0.181D-07 RMSDP= 0.275D-06. It= 17 PL= 0.760D-06 DiagD=F ESCF= 2.376114 Diff= 0.822D-08 RMSDP= 0.149D-06. It= 18 PL= 0.462D-06 DiagD=F ESCF= 2.376114 Diff=-0.521D-10 RMSDP= 0.186D-06. It= 19 PL= 0.715D-07 DiagD=F ESCF= 2.376114 Diff=-0.507D-10 RMSDP= 0.137D-07. Energy= 0.087322273504 NIter= 20. Dipole moment= -0.043117 -0.009793 -0.095841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001409247 -0.004047226 -0.011652126 2 6 -0.008202723 0.012969082 0.013535298 3 6 0.077230694 -0.010256766 -0.035500200 4 6 -0.016171397 0.006346017 0.058697941 5 1 -0.000790503 0.001558447 -0.002754777 6 1 -0.002016462 0.004011293 0.000660843 7 1 -0.003043109 0.003367582 -0.000106668 8 1 -0.000158038 0.004068709 0.003294868 9 1 -0.032654184 0.021753657 -0.011965148 10 1 -0.012785031 -0.039770795 -0.014210032 ------------------------------------------------------------------- Cartesian Forces: Max 0.077230694 RMS 0.022626804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067561580 RMS 0.018084804 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 0.6648322E-02 0.3020389E-01 0.2201147 Update second derivatives using D2CorL and points 4 5 Trust test= 9.24D-01 RLast= 6.40D-01 DXMaxT set to 6.00D-01 Maximum step size ( 0.600) exceeded in linear search. -- Step size scaled by 0.983 Quartic linear search produced a step of 0.93777. Iteration 1 RMS(Cart)= 0.04809174 RMS(Int)= 0.05839181 Iteration 2 RMS(Cart)= 0.05773113 RMS(Int)= 0.02719647 Iteration 3 RMS(Cart)= 0.01938921 RMS(Int)= 0.02345137 Iteration 4 RMS(Cart)= 0.00157827 RMS(Int)= 0.02342667 Iteration 5 RMS(Cart)= 0.00014665 RMS(Int)= 0.02342648 Iteration 6 RMS(Cart)= 0.00001450 RMS(Int)= 0.02342648 Iteration 7 RMS(Cart)= 0.00000144 RMS(Int)= 0.02342648 Iteration 8 RMS(Cart)= 0.00000014 RMS(Int)= 0.02342648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51169 0.01331 -0.00817 0.00000 -0.00817 2.50352 R2 2.07001 0.00217 -0.00323 0.00000 -0.00323 2.06678 R3 2.08013 -0.00198 0.00009 0.00000 0.00009 2.08022 R4 2.71477 0.01287 0.01541 0.00000 0.01541 2.73018 R5 2.08066 0.00218 0.00329 0.00000 0.00329 2.08395 R6 2.63325 -0.06756 -0.03610 0.00000 -0.03610 2.59715 R7 2.10302 -0.00138 0.00624 0.00000 0.00624 2.10926 R8 2.21351 -0.04092 -0.00425 0.00000 -0.00425 2.20926 R9 2.18196 -0.03883 -0.00622 0.00000 -0.00622 2.17574 A1 2.11260 0.00259 0.00941 0.00000 0.00867 2.12127 A2 2.14477 -0.00036 -0.00328 0.00000 -0.00402 2.14075 A3 2.02186 -0.00129 -0.00911 0.00000 -0.00986 2.01200 A4 2.12631 0.00655 -0.01810 0.00000 -0.02476 2.10154 A5 2.12868 -0.00464 0.01530 0.00000 0.00823 2.13691 A6 2.01973 -0.00116 -0.00498 0.00000 -0.01160 2.00813 A7 2.17578 0.00622 0.07531 0.00000 0.07031 2.24609 A8 1.93832 0.00185 0.00320 0.00000 -0.00209 1.93623 A9 2.02466 -0.00280 -0.01067 0.00000 -0.01625 2.00841 A10 2.05239 0.00334 0.08109 0.00000 0.00757 2.05995 A11 2.18066 0.00382 0.11785 0.00000 0.04434 2.22500 A12 1.94015 0.00433 0.13100 0.00000 0.05743 1.99757 D1 3.02892 0.00460 -0.11156 0.00000 -0.11195 2.91697 D2 0.03275 -0.00173 0.04380 0.00000 0.04428 0.07702 D3 -0.01323 -0.00720 -0.05930 0.00000 -0.05939 -0.07262 D4 0.42780 -0.00021 0.12932 0.00000 0.12872 0.55652 D5 -2.13556 -0.00860 0.03052 0.00000 0.02882 -2.10675 D6 -2.85068 0.00542 -0.01715 0.00000 -0.01485 -2.86553 D7 -2.51718 -0.00874 -0.03508 0.00000 -0.03313 -2.55030 D8 1.15582 -0.03577 -0.52090 0.00000 -0.52324 0.63258 D9 0.02095 0.00155 0.07542 0.00000 0.07580 0.09675 Item Value Threshold Converged? Maximum Force 0.067562 0.000450 NO RMS Force 0.018085 0.000300 NO Maximum Displacement 0.378999 0.001800 NO RMS Displacement 0.101669 0.001200 NO Predicted change in Energy=-1.500952D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031228 0.157100 0.110586 2 6 0 -0.105157 0.100787 1.427148 3 6 0 1.057992 0.015767 2.279883 4 6 0 2.310738 0.544245 2.079413 5 1 0 -0.821116 0.013514 -0.559533 6 1 0 1.013724 0.209457 -0.383101 7 1 0 -1.060076 -0.161894 1.912175 8 1 0 1.029320 -0.910203 2.902454 9 1 0 3.230675 -0.056055 2.479572 10 1 0 2.576134 1.549739 1.585295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324805 0.000000 3 C 2.404178 1.444750 0.000000 4 C 3.036828 2.541388 1.374354 0.000000 5 H 1.093694 2.113555 3.404899 4.129675 0.000000 6 H 1.100803 2.130893 2.670386 2.803266 1.853688 7 H 2.130358 1.102779 2.157078 3.448041 2.489420 8 H 3.151167 2.117940 1.116171 2.105908 4.032706 9 H 3.986727 3.501425 2.183022 1.169090 5.065373 10 H 3.254345 3.051852 2.267219 1.151350 4.301347 6 7 8 9 10 6 H 0.000000 7 H 3.115580 0.000000 8 H 3.471132 2.430266 0.000000 9 H 3.630463 4.329398 2.398825 0.000000 10 H 2.848168 4.032191 3.190433 1.951085 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459819 -0.567081 0.097218 2 6 0 -0.783006 0.536309 -0.184852 3 6 0 0.645310 0.591934 0.025200 4 6 0 1.568586 -0.421128 -0.075375 5 1 0 -2.552426 -0.571372 0.145766 6 1 0 -0.970746 -1.494580 0.432359 7 1 0 -1.274563 1.514993 -0.313970 8 1 0 0.911730 1.405315 0.741629 9 1 0 2.484945 -0.403285 0.650393 10 1 0 1.574625 -1.291271 -0.829314 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2843872 5.6960516 4.6558470 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.3405333830 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= 0.130D+01 DiagD=T ESCF= 71.025272 Diff= 0.667D+02 RMSDP= 0.302D+00. It= 2 PL= 0.392D+00 DiagD=T ESCF= 18.358176 Diff=-0.527D+02 RMSDP= 0.688D-01. It= 3 PL= 0.254D+00 DiagD=T ESCF= 5.665093 Diff=-0.127D+02 RMSDP= 0.780D-01. It= 4 PL= 0.965D-01 DiagD=T ESCF= -4.623600 Diff=-0.103D+02 RMSDP= 0.168D-01. It= 5 PL= 0.603D-01 DiagD=F ESCF= 1.856198 Diff= 0.648D+01 RMSDP= 0.461D-02. It= 6 PL= 0.256D-01 DiagD=F ESCF= 1.955436 Diff= 0.992D-01 RMSDP= 0.413D-02. It= 7 PL= 0.568D-02 DiagD=F ESCF= 2.030293 Diff= 0.749D-01 RMSDP= 0.557D-03. It= 8 PL= 0.135D-02 DiagD=F ESCF= 1.995256 Diff=-0.350D-01 RMSDP= 0.172D-03. It= 9 PL= 0.463D-03 DiagD=F ESCF= 1.995179 Diff=-0.770D-04 RMSDP= 0.961D-04. It= 10 PL= 0.161D-03 DiagD=F ESCF= 1.995157 Diff=-0.222D-04 RMSDP= 0.195D-04. It= 11 PL= 0.108D-03 DiagD=F ESCF= 1.995161 Diff= 0.425D-05 RMSDP= 0.119D-04. 3-point extrapolation. It= 12 PL= 0.594D-04 DiagD=F ESCF= 1.995161 Diff=-0.432D-06 RMSDP= 0.142D-04. It= 13 PL= 0.377D-03 DiagD=F ESCF= 1.995157 Diff=-0.409D-05 RMSDP= 0.431D-04. It= 14 PL= 0.168D-03 DiagD=F ESCF= 1.995162 Diff= 0.558D-05 RMSDP= 0.195D-04. It= 15 PL= 0.940D-04 DiagD=F ESCF= 1.995161 Diff=-0.116D-05 RMSDP= 0.238D-04. It= 16 PL= 0.697D-05 DiagD=F ESCF= 1.995160 Diff=-0.108D-05 RMSDP= 0.107D-05. It= 17 PL= 0.536D-05 DiagD=F ESCF= 1.995161 Diff= 0.570D-06 RMSDP= 0.671D-06. It= 18 PL= 0.274D-05 DiagD=F ESCF= 1.995161 Diff=-0.126D-08 RMSDP= 0.795D-06. It= 19 PL= 0.164D-06 DiagD=F ESCF= 1.995161 Diff=-0.117D-08 RMSDP= 0.514D-07. Energy= 0.073322234875 NIter= 20. Dipole moment= -0.007396 -0.057648 0.209846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063675 -0.005425678 -0.017370480 2 6 0.002692906 -0.001129316 0.018746867 3 6 0.064023733 -0.004401552 -0.016598615 4 6 -0.010691605 -0.005874195 0.011010796 5 1 -0.002573817 0.003882277 -0.003259296 6 1 -0.001869712 0.005869034 0.000249875 7 1 -0.003044166 0.008419883 -0.000158633 8 1 -0.002513409 0.006635339 0.004037733 9 1 -0.032191775 0.027236934 -0.007324067 10 1 -0.012768480 -0.035212725 0.010665818 ------------------------------------------------------------------- Cartesian Forces: Max 0.064023733 RMS 0.017245237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058146807 RMS 0.016773676 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 0.2256950E-02 0.7591517E-02 0.2972989 Update second derivatives using D2CorL and points 5 6 RFO step: Lambda= 6.20716638D-03. Quartic linear search produced a step of 0.30602. Iteration 1 RMS(Cart)= 0.13340544 RMS(Int)= 0.06464704 Iteration 2 RMS(Cart)= 0.06344933 RMS(Int)= 0.01550253 Iteration 3 RMS(Cart)= 0.01363860 RMS(Int)= 0.01165066 Iteration 4 RMS(Cart)= 0.00036447 RMS(Int)= 0.01164583 Iteration 5 RMS(Cart)= 0.00000373 RMS(Int)= 0.01164583 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01164583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50352 0.01987 -0.00250 0.01878 0.01628 2.51980 R2 2.06678 0.00349 -0.00099 0.00559 0.00460 2.07139 R3 2.08022 -0.00150 0.00003 -0.00320 -0.00318 2.07704 R4 2.73018 0.00646 0.00472 0.00526 0.00997 2.74016 R5 2.08395 0.00056 0.00101 0.00179 0.00279 2.08674 R6 2.59715 -0.05815 -0.01105 -0.06811 -0.07915 2.51800 R7 2.10926 -0.00319 0.00191 -0.00670 -0.00480 2.10446 R8 2.20926 -0.04182 -0.00130 -0.06732 -0.06862 2.14064 R9 2.17574 -0.03827 -0.00190 -0.06388 -0.06579 2.10995 A1 2.12127 0.00252 0.00265 0.03208 0.01015 2.13141 A2 2.14075 0.00087 -0.00123 0.00843 -0.01740 2.12335 A3 2.01200 -0.00067 -0.00302 0.01461 -0.01383 1.99816 A4 2.10154 0.01209 -0.00758 0.03906 0.01203 2.11357 A5 2.13691 -0.00663 0.00252 0.02296 0.00599 2.14290 A6 2.00813 -0.00138 -0.00355 0.04003 0.01703 2.02516 A7 2.24609 -0.00474 0.02152 0.02125 0.02873 2.27482 A8 1.93623 0.00627 -0.00064 0.02994 0.01507 1.95130 A9 2.00841 0.00346 -0.00497 0.05624 0.03717 2.04557 A10 2.05995 0.00617 0.00232 0.01159 0.00228 2.06223 A11 2.22500 -0.00791 0.01357 -0.02099 -0.01904 2.20596 A12 1.99757 0.00154 0.01757 0.00871 0.01463 2.01221 D1 2.91697 0.01187 -0.03426 0.26904 0.22934 -3.13687 D2 0.07702 -0.00437 0.01355 -0.14810 -0.13460 -0.05757 D3 -0.07262 -0.01047 -0.01817 -0.18629 -0.19897 -0.27159 D4 0.55652 -0.00098 0.03939 0.01100 0.05161 0.60813 D5 -2.10675 -0.01461 0.00882 -0.26548 -0.25678 -2.36353 D6 -2.86553 0.01303 -0.00454 0.39599 0.39035 -2.47518 D7 -2.55030 -0.01595 -0.01014 -0.31492 -0.32754 -2.87785 D8 0.63258 -0.00988 -0.16012 -0.29365 -0.45300 0.17958 D9 0.09675 -0.00135 0.02320 -0.03539 -0.01048 0.08627 Item Value Threshold Converged? Maximum Force 0.058147 0.000450 NO RMS Force 0.016774 0.000300 NO Maximum Displacement 0.423618 0.001800 NO RMS Displacement 0.191511 0.001200 NO Predicted change in Energy=-2.082428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029147 0.082301 0.075031 2 6 0 -0.058483 -0.052233 1.398751 3 6 0 1.130924 -0.108265 2.226249 4 6 0 2.301798 0.514448 2.096805 5 1 0 -0.858739 0.130858 -0.565907 6 1 0 0.960519 0.404345 -0.411697 7 1 0 -1.023453 -0.069634 1.935328 8 1 0 1.065530 -0.915818 2.990290 9 1 0 3.179435 0.134232 2.703741 10 1 0 2.536784 1.342219 1.385303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333422 0.000000 3 C 2.424452 1.450029 0.000000 4 C 3.072338 2.525734 1.332469 0.000000 5 H 1.096130 2.129275 3.436870 4.150442 0.000000 6 H 1.099123 2.127100 2.692688 2.846705 1.846152 7 H 2.142838 1.104257 2.174274 3.380018 2.514658 8 H 3.251010 2.131240 1.113633 2.091013 4.176707 9 H 4.103307 3.495981 2.117357 1.132777 5.195908 10 H 3.097167 2.946199 2.188043 1.116538 4.099291 6 7 8 9 10 6 H 0.000000 7 H 3.109555 0.000000 8 H 3.650668 2.488538 0.000000 9 H 3.834385 4.277416 2.377669 0.000000 10 H 2.567767 3.869256 3.136766 1.900135 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505497 -0.512743 -0.133549 2 6 0 0.757849 0.560258 0.126652 3 6 0 -0.677992 0.539334 -0.074606 4 6 0 -1.557897 -0.447417 0.091408 5 1 0 2.591289 -0.516867 0.016588 6 1 0 1.059630 -1.509074 -0.262380 7 1 0 1.173449 1.488446 0.556916 8 1 0 -1.037601 1.461631 -0.584732 9 1 0 -2.587036 -0.328639 -0.366793 10 1 0 -1.364471 -1.432088 0.580965 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3352461 5.6470740 4.6080505 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.6182213146 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= 0.116D+01 DiagD=T ESCF= 69.580838 Diff= 0.652D+02 RMSDP= 0.302D+00. It= 2 PL= 0.361D+00 DiagD=T ESCF= 11.785441 Diff=-0.578D+02 RMSDP= 0.538D-01. It= 3 PL= 0.192D+00 DiagD=T ESCF= 3.592047 Diff=-0.819D+01 RMSDP= 0.486D-01. It= 4 PL= 0.362D-01 DiagD=T ESCF= -0.830521 Diff=-0.442D+01 RMSDP= 0.718D-02. It= 5 PL= 0.124D-01 DiagD=F ESCF= 1.574195 Diff= 0.240D+01 RMSDP= 0.169D-02. It= 6 PL= 0.493D-02 DiagD=F ESCF= 1.565482 Diff=-0.871D-02 RMSDP= 0.120D-02. It= 7 PL= 0.307D-03 DiagD=F ESCF= 1.562421 Diff=-0.306D-02 RMSDP= 0.149D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 1.563524 Diff= 0.110D-02 RMSDP= 0.865D-04. It= 9 PL= 0.928D-04 DiagD=F ESCF= 1.563505 Diff=-0.196D-04 RMSDP= 0.108D-03. It= 10 PL= 0.116D-04 DiagD=F ESCF= 1.563485 Diff=-0.200D-04 RMSDP= 0.443D-05. It= 11 PL= 0.753D-05 DiagD=F ESCF= 1.563495 Diff= 0.103D-04 RMSDP= 0.311D-05. It= 12 PL= 0.416D-05 DiagD=F ESCF= 1.563495 Diff=-0.253D-07 RMSDP= 0.398D-05. It= 13 PL= 0.418D-06 DiagD=F ESCF= 1.563495 Diff=-0.268D-07 RMSDP= 0.164D-06. It= 14 PL= 0.261D-06 DiagD=F ESCF= 1.563495 Diff= 0.140D-07 RMSDP= 0.113D-06. It= 15 PL= 0.143D-06 DiagD=F ESCF= 1.563495 Diff=-0.357D-10 RMSDP= 0.138D-06. It= 16 PL= 0.209D-07 DiagD=F ESCF= 1.563495 Diff=-0.256D-10 RMSDP= 0.121D-07. Energy= 0.057458512042 NIter= 17. Dipole moment= -0.003255 -0.044255 0.024687 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007737167 0.020739989 -0.000967607 2 6 0.006386821 0.014015057 0.001936349 3 6 0.004796542 -0.015363628 0.004724617 4 6 0.015552820 -0.001103015 -0.001728620 5 1 -0.000830502 -0.004925346 -0.001606493 6 1 0.002659988 -0.011123575 -0.002266118 7 1 0.001179855 -0.007769941 -0.001994599 8 1 -0.001583730 0.003179077 0.000977253 9 1 -0.014944817 0.013638567 -0.008229205 10 1 -0.005479810 -0.011287185 0.009154424 ------------------------------------------------------------------- Cartesian Forces: Max 0.020739989 RMS 0.008603239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020565691 RMS 0.008597477 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 0.1002850E-01 0.4884935E-01 0.2052945 Update second derivatives using D2CorL and points 6 7 Trust test= 7.62D-01 RLast= 8.15D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 3.13824984D-03. Quartic linear search produced a step of -0.08066. Iteration 1 RMS(Cart)= 0.09353220 RMS(Int)= 0.03288368 Iteration 2 RMS(Cart)= 0.03870194 RMS(Int)= 0.00647821 Iteration 3 RMS(Cart)= 0.00235882 RMS(Int)= 0.00614237 Iteration 4 RMS(Cart)= 0.00001206 RMS(Int)= 0.00614237 Iteration 5 RMS(Cart)= 0.00000025 RMS(Int)= 0.00614237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51980 0.00489 -0.00131 0.01019 0.00888 2.52868 R2 2.07139 0.00139 -0.00037 0.00416 0.00379 2.07518 R3 2.07704 0.00000 0.00026 -0.00138 -0.00113 2.07591 R4 2.74016 0.00186 -0.00080 -0.00083 -0.00163 2.73853 R5 2.08674 -0.00188 -0.00023 -0.00323 -0.00345 2.08329 R6 2.51800 -0.00362 0.00638 -0.03625 -0.02986 2.48814 R7 2.10446 -0.00154 0.00039 -0.00661 -0.00622 2.09824 R8 2.14064 -0.02057 0.00553 -0.06100 -0.05546 2.08517 R9 2.10995 -0.01535 0.00531 -0.05131 -0.04600 2.06395 A1 2.13141 0.00198 -0.00082 0.03067 0.01413 2.14555 A2 2.12335 0.00443 0.00140 0.02599 0.01167 2.13502 A3 1.99816 0.00129 0.00112 0.01630 0.00164 1.99981 A4 2.11357 0.00943 -0.00097 0.02858 0.02597 2.13955 A5 2.14290 -0.00480 -0.00048 -0.01571 -0.01781 2.12509 A6 2.02516 -0.00360 -0.00137 -0.00671 -0.00972 2.01543 A7 2.27482 -0.01197 -0.00232 -0.02645 -0.03770 2.23712 A8 1.95130 0.00638 -0.00122 0.02985 0.01969 1.97099 A9 2.04557 0.00738 -0.00300 0.03699 0.02500 2.07057 A10 2.06223 0.00800 -0.00018 0.03292 0.02605 2.08828 A11 2.20596 -0.00600 0.00154 -0.03201 -0.03716 2.16880 A12 2.01221 -0.00110 -0.00118 0.01356 0.00563 2.01784 D1 -3.13687 -0.01449 -0.01850 -0.10957 -0.12670 3.01961 D2 -0.05757 0.00592 0.01086 0.01359 0.02413 -0.03345 D3 -0.27159 0.02016 0.01605 0.21943 0.23444 -0.03715 D4 0.60813 0.01035 -0.00416 0.10055 0.09571 0.70384 D5 -2.36353 -0.00385 0.02071 -0.20030 -0.17869 -2.54222 D6 -2.47518 -0.00866 -0.03148 -0.01425 -0.04595 -2.52113 D7 -2.87785 -0.01302 0.02642 -0.42179 -0.39472 3.01062 D8 0.17958 0.00052 0.03654 -0.20230 -0.16653 0.01305 D9 0.08627 0.00161 0.00085 -0.10857 -0.10761 -0.02134 Item Value Threshold Converged? Maximum Force 0.020566 0.000450 NO RMS Force 0.008597 0.000300 NO Maximum Displacement 0.299432 0.001800 NO RMS Displacement 0.123814 0.001200 NO Predicted change in Energy=-9.267483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004842 0.201886 0.073893 2 6 0 -0.019381 -0.013757 1.394300 3 6 0 1.186291 -0.192515 2.178188 4 6 0 2.327433 0.456222 2.075505 5 1 0 -0.902877 0.227204 -0.543609 6 1 0 0.943574 0.290297 -0.489778 7 1 0 -0.966040 -0.148476 1.942973 8 1 0 1.055358 -0.909583 3.015761 9 1 0 3.117920 0.292685 2.827791 10 1 0 2.516342 1.258492 1.358869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338119 0.000000 3 C 2.445288 1.449166 0.000000 4 C 3.076616 2.488465 1.316666 0.000000 5 H 1.098136 2.143389 3.456728 4.164986 0.000000 6 H 1.098526 2.137634 2.722143 2.919464 1.848313 7 H 2.135141 1.102431 2.165594 3.351148 2.515594 8 H 3.315650 2.141659 1.110341 2.089899 4.218540 9 H 4.157337 3.462869 2.094897 1.103427 5.247612 10 H 3.012509 2.837211 2.132075 1.092195 4.046485 6 7 8 9 10 6 H 0.000000 7 H 3.123688 0.000000 8 H 3.706887 2.411682 0.000000 9 H 3.966618 4.201935 2.394773 0.000000 10 H 2.613139 3.801016 3.095208 1.858067 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.530949 -0.491256 -0.076833 2 6 0 0.723661 0.552951 0.143351 3 6 0 -0.697285 0.514028 -0.138570 4 6 0 -1.542012 -0.473741 0.072042 5 1 0 2.622560 -0.434512 0.028382 6 1 0 1.157558 -1.453353 -0.453271 7 1 0 1.114591 1.528674 0.475755 8 1 0 -1.095896 1.489734 -0.487802 9 1 0 -2.622434 -0.310038 -0.081057 10 1 0 -1.268260 -1.432399 0.518051 --------------------------------------------------------------------- Rotational constants (GHZ): 21.9157175 5.6380394 4.6122772 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8309421743 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= 5.237080 Diff= 0.901D+00 RMSDP= 0.302D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 1.700860 Diff=-0.354D+01 RMSDP= 0.799D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 1.435058 Diff=-0.266D+00 RMSDP= 0.388D-02. It= 4 PL= 0.121D-02 DiagD=F ESCF= 1.392318 Diff=-0.427D-01 RMSDP= 0.716D-03. It= 5 PL= 0.531D-03 DiagD=F ESCF= 1.401983 Diff= 0.966D-02 RMSDP= 0.403D-03. 3-point extrapolation. It= 6 PL= 0.238D-03 DiagD=F ESCF= 1.401558 Diff=-0.424D-03 RMSDP= 0.428D-03. It= 7 PL= 0.411D-02 DiagD=F ESCF= 1.364620 Diff=-0.369D-01 RMSDP= 0.295D-02. It= 8 PL= 0.181D-02 DiagD=F ESCF= 1.412616 Diff= 0.480D-01 RMSDP= 0.170D-02. It= 9 PL= 0.104D-02 DiagD=F ESCF= 1.405143 Diff=-0.747D-02 RMSDP= 0.193D-02. It= 10 PL= 0.164D-03 DiagD=F ESCF= 1.398517 Diff=-0.663D-02 RMSDP= 0.187D-03. It= 11 PL= 0.990D-04 DiagD=F ESCF= 1.401396 Diff= 0.288D-02 RMSDP= 0.110D-03. 3-point extrapolation. It= 12 PL= 0.566D-04 DiagD=F ESCF= 1.401366 Diff=-0.309D-04 RMSDP= 0.144D-03. It= 13 PL= 0.308D-03 DiagD=F ESCF= 1.401210 Diff=-0.156D-03 RMSDP= 0.255D-03. It= 14 PL= 0.133D-03 DiagD=F ESCF= 1.401438 Diff= 0.228D-03 RMSDP= 0.150D-03. It= 15 PL= 0.770D-04 DiagD=F ESCF= 1.401380 Diff=-0.578D-04 RMSDP= 0.204D-03. It= 16 PL= 0.460D-05 DiagD=F ESCF= 1.401311 Diff=-0.688D-04 RMSDP= 0.467D-05. It= 17 PL= 0.222D-05 DiagD=F ESCF= 1.401349 Diff= 0.381D-04 RMSDP= 0.271D-05. It= 18 PL= 0.114D-05 DiagD=F ESCF= 1.401349 Diff=-0.189D-07 RMSDP= 0.308D-05. It= 19 PL= 0.227D-06 DiagD=F ESCF= 1.401349 Diff=-0.169D-07 RMSDP= 0.326D-06. 4-point extrapolation. It= 20 PL= 0.133D-06 DiagD=F ESCF= 1.401349 Diff= 0.716D-08 RMSDP= 0.192D-06. It= 21 PL= 0.115D-06 DiagD=F ESCF= 1.401349 Diff= 0.152D-09 RMSDP= 0.667D-06. It= 22 PL= 0.135D-06 DiagD=F ESCF= 1.401349 Diff=-0.885D-09 RMSDP= 0.205D-06. It= 23 PL= 0.840D-07 DiagD=F ESCF= 1.401349 Diff= 0.641D-09 RMSDP= 0.121D-06. 3-point extrapolation. It= 24 PL= 0.479D-07 DiagD=F ESCF= 1.401349 Diff=-0.343D-10 RMSDP= 0.193D-06. It= 25 PL= 0.214D-06 DiagD=F ESCF= 1.401349 Diff=-0.648D-10 RMSDP= 0.203D-06. It= 26 PL= 0.828D-07 DiagD=F ESCF= 1.401349 Diff= 0.991D-10 RMSDP= 0.119D-06. It= 27 PL= 0.433D-07 DiagD=F ESCF= 1.401349 Diff=-0.354D-10 RMSDP= 0.147D-06. It= 28 PL= 0.196D-07 DiagD=F ESCF= 1.401349 Diff=-0.389D-10 RMSDP= 0.121D-07. Energy= 0.051499644116 NIter= 29. Dipole moment= 0.001204 0.032757 0.013604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002625989 -0.004786376 0.001937906 2 6 0.005046374 -0.003297586 -0.013557283 3 6 -0.023873964 -0.009712107 0.015172176 4 6 0.016975285 0.014758804 0.006673464 5 1 -0.000262197 0.003196209 0.001849131 6 1 0.000036159 0.001593932 0.000641811 7 1 -0.000132826 0.001542592 0.000042384 8 1 0.000313911 -0.002337758 -0.002343207 9 1 0.002509448 -0.000707161 -0.005477693 10 1 0.002013798 -0.000250550 -0.004938689 ------------------------------------------------------------------- Cartesian Forces: Max 0.023873964 RMS 0.007733319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025724444 RMS 0.006271940 Search for a local minimum. Step number 8 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6892463E-02 0.2187849E-01 0.3150338 Update second derivatives using D2CorL and points 7 8 Trust test= 6.43D-01 RLast= 5.68D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 5.48007252D-04. Quartic linear search produced a step of -0.24010. Iteration 1 RMS(Cart)= 0.04521671 RMS(Int)= 0.00268022 Iteration 2 RMS(Cart)= 0.00278644 RMS(Int)= 0.00143600 Iteration 3 RMS(Cart)= 0.00000402 RMS(Int)= 0.00143600 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52868 -0.00442 -0.00213 -0.00013 -0.00226 2.52642 R2 2.07518 -0.00075 -0.00091 0.00051 -0.00040 2.07478 R3 2.07591 -0.00017 0.00027 -0.00032 -0.00005 2.07586 R4 2.73853 0.00298 0.00039 0.00921 0.00960 2.74813 R5 2.08329 -0.00005 0.00083 -0.00161 -0.00078 2.08251 R6 2.48814 0.02572 0.00717 0.02731 0.03448 2.52262 R7 2.09824 -0.00029 0.00149 -0.00110 0.00040 2.09864 R8 2.08517 -0.00183 0.01332 -0.02424 -0.01093 2.07425 R9 2.06395 0.00340 0.01104 -0.00906 0.00199 2.06594 A1 2.14555 -0.00104 -0.00339 -0.00660 -0.00609 2.13945 A2 2.13502 0.00051 -0.00280 0.00378 0.00487 2.13989 A3 1.99981 0.00121 -0.00039 -0.00027 0.00324 2.00304 A4 2.13955 0.00608 -0.00624 0.03388 0.02747 2.16702 A5 2.12509 -0.00300 0.00428 -0.01799 -0.01389 2.11120 A6 2.01543 -0.00244 0.00233 -0.01264 -0.01048 2.00495 A7 2.23712 -0.00742 0.00905 -0.03721 -0.02682 2.21030 A8 1.97099 0.00339 -0.00473 0.01483 0.01143 1.98242 A9 2.07057 0.00496 -0.00600 0.02450 0.01983 2.09040 A10 2.08828 0.00565 -0.00625 0.04352 0.03539 2.12367 A11 2.16880 -0.00170 0.00892 -0.02480 -0.01775 2.15106 A12 2.01784 -0.00195 -0.00135 -0.00628 -0.00951 2.00833 D1 3.01961 0.00749 0.03042 0.06127 0.09139 3.11100 D2 -0.03345 -0.00154 -0.00579 0.01587 0.01024 -0.02320 D3 -0.03715 -0.00286 -0.05629 0.10782 0.05167 0.01452 D4 0.70384 -0.00701 -0.02298 -0.05719 -0.08006 0.62378 D5 -2.54222 0.00417 0.04290 -0.03067 0.01195 -2.53027 D6 -2.52113 0.00144 0.01103 -0.01488 -0.00367 -2.52480 D7 3.01062 0.00998 0.09477 0.02679 0.12179 3.13241 D8 0.01305 -0.00724 0.03998 -0.08076 -0.04075 -0.02770 D9 -0.02134 -0.00161 0.02584 -0.00027 0.02531 0.00397 Item Value Threshold Converged? Maximum Force 0.025724 0.000450 NO RMS Force 0.006272 0.000300 NO Maximum Displacement 0.088766 0.001800 NO RMS Displacement 0.045540 0.001200 NO Predicted change in Energy=-2.230722D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017977 0.197615 0.075002 2 6 0 -0.016988 -0.045093 1.389245 3 6 0 1.164517 -0.186955 2.225161 4 6 0 2.312190 0.483766 2.102811 5 1 0 -0.890613 0.272217 -0.536831 6 1 0 0.958496 0.296773 -0.483829 7 1 0 -0.976331 -0.159898 1.919270 8 1 0 1.045629 -0.932428 3.039690 9 1 0 3.153253 0.316831 2.788062 10 1 0 2.495333 1.219628 1.315310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336924 0.000000 3 C 2.466908 1.454247 0.000000 4 C 3.075273 2.492777 1.334912 0.000000 5 H 1.097925 2.138615 3.473183 4.155768 0.000000 6 H 1.098499 2.139357 2.759541 2.925433 1.850031 7 H 2.125509 1.102019 2.162760 3.355944 2.495296 8 H 3.335033 2.154179 1.110551 2.118379 4.241663 9 H 4.147875 3.483979 2.127377 1.097645 5.235433 10 H 2.952993 2.813670 2.139480 1.093248 3.973996 6 7 8 9 10 6 H 0.000000 7 H 3.118812 0.000000 8 H 3.732790 2.437307 0.000000 9 H 3.939878 4.246827 2.462935 0.000000 10 H 2.539770 3.784218 3.115521 1.848486 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529257 -0.494583 0.080084 2 6 0 -0.725926 0.555207 -0.119827 3 6 0 0.708704 0.542594 0.117899 4 6 0 1.541388 -0.480269 -0.087962 5 1 0 -2.614249 -0.448002 -0.081352 6 1 0 -1.161186 -1.458142 0.457944 7 1 0 -1.127593 1.515913 -0.480596 8 1 0 1.104612 1.508046 0.498008 9 1 0 2.617343 -0.396980 0.112561 10 1 0 1.211614 -1.458535 -0.447732 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4121656 5.6472858 4.5839168 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.6713225300 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= 0.948D+00 DiagD=T ESCF= 67.991295 Diff= 0.637D+02 RMSDP= 0.302D+00. It= 2 PL= 0.270D+00 DiagD=T ESCF= 8.689336 Diff=-0.593D+02 RMSDP= 0.459D-01. It= 3 PL= 0.129D+00 DiagD=T ESCF= 2.600529 Diff=-0.609D+01 RMSDP= 0.354D-01. It= 4 PL= 0.131D-01 DiagD=T ESCF= 0.161207 Diff=-0.244D+01 RMSDP= 0.450D-02. It= 5 PL= 0.443D-02 DiagD=F ESCF= 1.348656 Diff= 0.119D+01 RMSDP= 0.134D-02. It= 6 PL= 0.154D-02 DiagD=F ESCF= 1.343597 Diff=-0.506D-02 RMSDP= 0.101D-02. It= 7 PL= 0.148D-03 DiagD=F ESCF= 1.341517 Diff=-0.208D-02 RMSDP= 0.170D-03. It= 8 PL= 0.711D-04 DiagD=F ESCF= 1.342139 Diff= 0.622D-03 RMSDP= 0.970D-04. 3-point extrapolation. It= 9 PL= 0.456D-04 DiagD=F ESCF= 1.342115 Diff=-0.246D-04 RMSDP= 0.128D-03. It= 10 PL= 0.256D-03 DiagD=F ESCF= 1.342004 Diff=-0.111D-03 RMSDP= 0.229D-03. It= 11 PL= 0.105D-03 DiagD=F ESCF= 1.342165 Diff= 0.161D-03 RMSDP= 0.127D-03. It= 12 PL= 0.647D-04 DiagD=F ESCF= 1.342123 Diff=-0.423D-04 RMSDP= 0.177D-03. It= 13 PL= 0.599D-05 DiagD=F ESCF= 1.342072 Diff=-0.508D-04 RMSDP= 0.479D-05. It= 14 PL= 0.273D-05 DiagD=F ESCF= 1.342103 Diff= 0.306D-04 RMSDP= 0.208D-05. It= 15 PL= 0.125D-05 DiagD=F ESCF= 1.342103 Diff=-0.116D-07 RMSDP= 0.209D-05. It= 16 PL= 0.154D-06 DiagD=F ESCF= 1.342103 Diff=-0.829D-08 RMSDP= 0.234D-06. It= 17 PL= 0.803D-07 DiagD=F ESCF= 1.342103 Diff= 0.319D-08 RMSDP= 0.137D-06. 3-point extrapolation. It= 18 PL= 0.486D-07 DiagD=F ESCF= 1.342103 Diff=-0.521D-10 RMSDP= 0.156D-06. It= 19 PL= 0.394D-06 DiagD=F ESCF= 1.342103 Diff=-0.921D-09 RMSDP= 0.549D-06. It= 20 PL= 0.185D-06 DiagD=F ESCF= 1.342103 Diff= 0.125D-08 RMSDP= 0.302D-06. It= 21 PL= 0.986D-07 DiagD=F ESCF= 1.342103 Diff=-0.239D-09 RMSDP= 0.372D-06. It= 22 PL= 0.182D-07 DiagD=F ESCF= 1.342103 Diff=-0.239D-09 RMSDP= 0.102D-07. Energy= 0.049322337223 NIter= 23. Dipole moment= -0.005784 -0.000117 0.016408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000120563 -0.003146671 0.002592381 2 6 0.006236478 0.003424074 -0.004786154 3 6 -0.001626194 -0.002681792 0.003750557 4 6 -0.003353267 -0.004100637 -0.000818611 5 1 -0.000074025 0.000839410 0.001120441 6 1 -0.000069192 0.000989306 0.000680358 7 1 -0.000906041 -0.000558205 0.000468023 8 1 0.000262548 0.002428913 -0.001543019 9 1 0.000060466 0.000285550 0.000323791 10 1 -0.000410209 0.002520053 -0.001787768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006236478 RMS 0.002350976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005390112 RMS 0.002044577 Search for a local minimum. Step number 9 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6249378E-04 0.2317479E-02 0.2696628E-01 Update second derivatives using D2CorL and points 8 9 Trust test= 9.76D-01 RLast= 2.01D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 9.26925249D-05. Quartic linear search produced a step of 0.00434. Iteration 1 RMS(Cart)= 0.03121330 RMS(Int)= 0.00044731 Iteration 2 RMS(Cart)= 0.00050223 RMS(Int)= 0.00009578 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52642 -0.00456 -0.00001 -0.00736 -0.00737 2.51905 R2 2.07478 -0.00051 0.00000 -0.00130 -0.00130 2.07348 R3 2.07586 -0.00032 0.00000 -0.00079 -0.00079 2.07507 R4 2.74813 -0.00401 0.00004 -0.00733 -0.00729 2.74084 R5 2.08251 0.00107 0.00000 0.00246 0.00245 2.08497 R6 2.52262 -0.00363 0.00015 -0.00010 0.00005 2.52267 R7 2.09864 -0.00279 0.00000 -0.00663 -0.00663 2.09201 R8 2.07425 0.00021 -0.00005 0.00045 0.00040 2.07465 R9 2.06594 0.00292 0.00001 0.00809 0.00810 2.07404 A1 2.13945 -0.00082 -0.00003 -0.00483 -0.00515 2.13430 A2 2.13989 0.00006 0.00002 0.00123 0.00095 2.14085 A3 2.00304 0.00086 0.00001 0.00528 0.00499 2.00804 A4 2.16702 0.00088 0.00012 0.00594 0.00604 2.17306 A5 2.11120 -0.00040 -0.00006 -0.00311 -0.00318 2.10801 A6 2.00495 -0.00048 -0.00005 -0.00289 -0.00296 2.00199 A7 2.21030 -0.00539 -0.00012 -0.02311 -0.02324 2.18706 A8 1.98242 0.00293 0.00005 0.01193 0.01197 1.99439 A9 2.09040 0.00245 0.00009 0.01113 0.01120 2.10160 A10 2.12367 0.00053 0.00015 0.00553 0.00564 2.12931 A11 2.15106 -0.00089 -0.00008 -0.00414 -0.00425 2.14680 A12 2.00833 0.00039 -0.00004 -0.00119 -0.00127 2.00706 D1 3.11100 0.00106 0.00040 0.02060 0.02099 3.13199 D2 -0.02320 0.00071 0.00004 0.03086 0.03091 0.00770 D3 0.01452 -0.00189 0.00022 -0.02725 -0.02703 -0.01250 D4 0.62378 -0.00042 -0.00035 -0.03360 -0.03395 0.58983 D5 -2.53027 -0.00128 0.00005 -0.03897 -0.03892 -2.56919 D6 -2.52480 -0.00009 -0.00002 -0.04331 -0.04332 -2.56812 D7 3.13241 -0.00078 0.00053 0.00471 0.00523 3.13764 D8 -0.02770 0.00157 -0.00018 0.01828 0.01810 -0.00960 D9 0.00397 0.00012 0.00011 0.01040 0.01051 0.01448 Item Value Threshold Converged? Maximum Force 0.005390 0.000450 NO RMS Force 0.002045 0.000300 NO Maximum Displacement 0.062200 0.001800 NO RMS Displacement 0.031254 0.001200 NO Predicted change in Energy=-2.550875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032007 0.196878 0.081306 2 6 0 -0.010949 -0.053361 1.389927 3 6 0 1.156975 -0.194403 2.238277 4 6 0 2.304306 0.471397 2.088586 5 1 0 -0.875880 0.287910 -0.528108 6 1 0 0.974655 0.329688 -0.466013 7 1 0 -0.975980 -0.185927 1.908048 8 1 0 1.030108 -0.912076 3.071578 9 1 0 3.155016 0.324400 2.766804 10 1 0 2.473202 1.197947 1.283487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333024 0.000000 3 C 2.463976 1.450392 0.000000 4 C 3.044319 2.474652 1.334941 0.000000 5 H 1.097238 2.131532 3.466700 4.122419 0.000000 6 H 1.098081 2.136037 2.760633 2.883406 1.852048 7 H 2.121217 1.103317 2.158384 3.350365 2.483826 8 H 3.341812 2.156187 1.107041 2.122229 4.246233 9 H 4.120843 3.473014 2.130884 1.097859 5.206332 10 H 2.899450 2.783542 2.140728 1.097536 3.914894 6 7 8 9 10 6 H 0.000000 7 H 3.115606 0.000000 8 H 3.749614 2.430120 0.000000 9 H 3.899372 4.250062 2.477297 0.000000 10 H 2.461761 3.768560 3.119614 1.851535 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517236 -0.494108 -0.082790 2 6 0 0.720353 0.556345 0.113360 3 6 0 -0.712420 0.554201 -0.112015 4 6 0 -1.522572 -0.488765 0.082774 5 1 0 2.599648 -0.449232 0.091283 6 1 0 1.141561 -1.466866 -0.426874 7 1 0 1.131899 1.521157 0.455525 8 1 0 -1.120146 1.523676 -0.457585 9 1 0 -2.603041 -0.428717 -0.102365 10 1 0 -1.165501 -1.466057 0.432039 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1832784 5.7482763 4.6270665 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8155566037 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= 0.969D+00 DiagD=T ESCF= 67.204400 Diff= 0.629D+02 RMSDP= 0.302D+00. It= 2 PL= 0.284D+00 DiagD=T ESCF= 8.858768 Diff=-0.583D+02 RMSDP= 0.462D-01. It= 3 PL= 0.134D+00 DiagD=T ESCF= 2.629519 Diff=-0.623D+01 RMSDP= 0.356D-01. It= 4 PL= 0.135D-01 DiagD=T ESCF= 0.123853 Diff=-0.251D+01 RMSDP= 0.444D-02. It= 5 PL= 0.439D-02 DiagD=F ESCF= 1.340211 Diff= 0.122D+01 RMSDP= 0.131D-02. It= 6 PL= 0.148D-02 DiagD=F ESCF= 1.335299 Diff=-0.491D-02 RMSDP= 0.986D-03. It= 7 PL= 0.149D-03 DiagD=F ESCF= 1.333315 Diff=-0.198D-02 RMSDP= 0.165D-03. It= 8 PL= 0.706D-04 DiagD=F ESCF= 1.333905 Diff= 0.590D-03 RMSDP= 0.940D-04. 3-point extrapolation. It= 9 PL= 0.394D-04 DiagD=F ESCF= 1.333882 Diff=-0.230D-04 RMSDP= 0.121D-03. It= 10 PL= 0.232D-03 DiagD=F ESCF= 1.333756 Diff=-0.126D-03 RMSDP= 0.237D-03. It= 11 PL= 0.967D-04 DiagD=F ESCF= 1.333938 Diff= 0.182D-03 RMSDP= 0.132D-03. It= 12 PL= 0.582D-04 DiagD=F ESCF= 1.333892 Diff=-0.451D-04 RMSDP= 0.179D-03. It= 13 PL= 0.674D-05 DiagD=F ESCF= 1.333840 Diff=-0.521D-04 RMSDP= 0.344D-05. It= 14 PL= 0.312D-05 DiagD=F ESCF= 1.333871 Diff= 0.306D-04 RMSDP= 0.141D-05. It= 15 PL= 0.154D-05 DiagD=F ESCF= 1.333871 Diff=-0.545D-08 RMSDP= 0.143D-05. It= 16 PL= 0.140D-06 DiagD=F ESCF= 1.333871 Diff=-0.391D-08 RMSDP= 0.123D-06. It= 17 PL= 0.687D-07 DiagD=F ESCF= 1.333871 Diff= 0.165D-08 RMSDP= 0.700D-07. Energy= 0.049019814873 NIter= 18. Dipole moment= 0.000714 -0.005470 -0.000967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107947 0.001395959 -0.001690475 2 6 0.000886174 -0.000020226 0.000014361 3 6 0.001360682 -0.000223966 0.002796791 4 6 -0.000884861 -0.001711710 -0.000574071 5 1 -0.000239781 -0.000214296 -0.000022677 6 1 0.000053618 -0.000210776 -0.000055433 7 1 -0.000773465 -0.000371677 0.000211781 8 1 0.000457185 0.000981773 -0.000708132 9 1 -0.000285839 0.000219179 0.000153319 10 1 -0.000465766 0.000155740 -0.000125465 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796791 RMS 0.000863910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002011951 RMS 0.000762831 Search for a local minimum. Step number 10 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.9101627E-04 0.3970943E-03 0.2292057 Update second derivatives using D2CorL and points 9 10 Trust test= 1.19D+00 RLast= 9.13D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 3.12727627D-05. Quartic linear search produced a step of 0.21838. Iteration 1 RMS(Cart)= 0.03682642 RMS(Int)= 0.00058604 Iteration 2 RMS(Cart)= 0.00077036 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00002537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51905 0.00191 -0.00161 0.00591 0.00430 2.52335 R2 2.07348 0.00019 -0.00028 0.00096 0.00068 2.07415 R3 2.07507 0.00005 -0.00017 0.00020 0.00003 2.07510 R4 2.74084 0.00110 -0.00159 0.00603 0.00444 2.74529 R5 2.08497 0.00082 0.00054 0.00403 0.00456 2.08953 R6 2.52267 -0.00201 0.00001 -0.00323 -0.00322 2.51945 R7 2.09201 -0.00122 -0.00145 -0.00567 -0.00712 2.08489 R8 2.07465 -0.00016 0.00009 -0.00090 -0.00081 2.07384 R9 2.07404 0.00012 0.00177 0.00100 0.00277 2.07681 A1 2.13430 -0.00020 -0.00113 -0.00229 -0.00349 2.13081 A2 2.14085 0.00009 0.00021 0.00091 0.00104 2.14189 A3 2.00804 0.00011 0.00109 0.00143 0.00244 2.01048 A4 2.17306 0.00068 0.00132 0.00685 0.00816 2.18122 A5 2.10801 -0.00048 -0.00069 -0.00515 -0.00585 2.10216 A6 2.00199 -0.00020 -0.00065 -0.00163 -0.00228 1.99971 A7 2.18706 -0.00149 -0.00507 -0.01209 -0.01717 2.16989 A8 1.99439 0.00116 0.00261 0.00967 0.01228 2.00667 A9 2.10160 0.00033 0.00245 0.00253 0.00497 2.10658 A10 2.12931 0.00020 0.00123 0.00421 0.00541 2.13473 A11 2.14680 -0.00056 -0.00093 -0.00625 -0.00720 2.13960 A12 2.00706 0.00037 -0.00028 0.00208 0.00178 2.00884 D1 3.13199 -0.00032 0.00458 -0.00283 0.00175 3.13375 D2 0.00770 -0.00004 0.00675 -0.00749 -0.00074 0.00696 D3 -0.01250 0.00038 -0.00590 0.01610 0.01020 -0.00230 D4 0.58983 -0.00034 -0.00741 -0.05986 -0.06728 0.52255 D5 -2.56919 -0.00053 -0.00850 -0.05226 -0.06076 -2.62995 D6 -2.56812 -0.00061 -0.00946 -0.05550 -0.06496 -2.63308 D7 3.13764 -0.00040 0.00114 -0.00414 -0.00300 3.13464 D8 -0.00960 0.00035 0.00395 0.00609 0.01005 0.00045 D9 0.01448 -0.00021 0.00229 -0.01223 -0.00993 0.00455 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.082023 0.001800 NO RMS Displacement 0.036774 0.001200 NO Predicted change in Energy=-9.899079D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040193 0.214719 0.085226 2 6 0 -0.007027 -0.063659 1.390332 3 6 0 1.152032 -0.195326 2.256188 4 6 0 2.301632 0.455893 2.077719 5 1 0 -0.867315 0.296377 -0.526719 6 1 0 0.983478 0.373092 -0.454173 7 1 0 -0.977891 -0.227843 1.893433 8 1 0 1.020629 -0.882722 3.109085 9 1 0 3.155215 0.336139 2.756990 10 1 0 2.462516 1.155786 1.245811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335300 0.000000 3 C 2.473338 1.452743 0.000000 4 C 3.023623 2.464212 1.333235 0.000000 5 H 1.097595 2.131855 3.473342 4.104968 0.000000 6 H 1.098098 2.138703 2.774450 2.855673 1.853802 7 H 2.121784 1.105732 2.160838 3.355104 2.478743 8 H 3.362938 2.163574 1.103274 2.120513 4.263060 9 H 4.105658 3.468049 2.132135 1.097431 5.192790 10 H 2.846087 2.758002 2.136290 1.099002 3.868879 6 7 8 9 10 6 H 0.000000 7 H 3.117586 0.000000 8 H 3.778262 2.429148 0.000000 9 H 3.876774 4.259856 2.483154 0.000000 10 H 2.385395 3.764339 3.115501 1.853461 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.512330 -0.495483 -0.074869 2 6 0 0.716121 0.561996 0.100673 3 6 0 -0.722566 0.563744 -0.100914 4 6 0 -1.507596 -0.499484 0.074560 5 1 0 2.596951 -0.441510 0.084505 6 1 0 1.134794 -1.476573 -0.392278 7 1 0 1.138328 1.536040 0.409905 8 1 0 -1.148537 1.533639 -0.409242 9 1 0 -2.593163 -0.459232 -0.081257 10 1 0 -1.118103 -1.477004 0.391664 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9505885 5.8125827 4.6367338 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8503218847 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= 5.046894 Diff= 0.711D+00 RMSDP= 0.302D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 1.594208 Diff=-0.345D+01 RMSDP= 0.736D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.354201 Diff=-0.240D+00 RMSDP= 0.310D-02. It= 4 PL= 0.107D-02 DiagD=F ESCF= 1.323446 Diff=-0.308D-01 RMSDP= 0.304D-03. It= 5 PL= 0.456D-03 DiagD=F ESCF= 1.331510 Diff= 0.806D-02 RMSDP= 0.150D-03. It= 6 PL= 0.196D-03 DiagD=F ESCF= 1.331448 Diff=-0.621D-04 RMSDP= 0.138D-03. It= 7 PL= 0.308D-04 DiagD=F ESCF= 1.331411 Diff=-0.371D-04 RMSDP= 0.171D-04. It= 8 PL= 0.159D-04 DiagD=F ESCF= 1.331425 Diff= 0.137D-04 RMSDP= 0.960D-05. 3-point extrapolation. It= 9 PL= 0.864D-05 DiagD=F ESCF= 1.331424 Diff=-0.240D-06 RMSDP= 0.116D-04. It= 10 PL= 0.582D-04 DiagD=F ESCF= 1.331422 Diff=-0.237D-05 RMSDP= 0.294D-04. It= 11 PL= 0.264D-04 DiagD=F ESCF= 1.331425 Diff= 0.332D-05 RMSDP= 0.166D-04. It= 12 PL= 0.144D-04 DiagD=F ESCF= 1.331425 Diff=-0.719D-06 RMSDP= 0.207D-04. It= 13 PL= 0.122D-05 DiagD=F ESCF= 1.331424 Diff=-0.726D-06 RMSDP= 0.512D-06. It= 14 PL= 0.641D-06 DiagD=F ESCF= 1.331424 Diff= 0.387D-06 RMSDP= 0.285D-06. It= 15 PL= 0.336D-06 DiagD=F ESCF= 1.331424 Diff=-0.212D-09 RMSDP= 0.336D-06. It= 16 PL= 0.570D-07 DiagD=F ESCF= 1.331424 Diff=-0.202D-09 RMSDP= 0.199D-07. Energy= 0.048929897904 NIter= 17. Dipole moment= -0.000734 -0.007029 0.000074 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237232 -0.000058077 0.001723536 2 6 -0.000542136 -0.000689804 -0.000051307 3 6 -0.001854609 0.000376264 -0.001926237 4 6 0.001939021 0.001087407 -0.000440575 5 1 0.000123008 -0.000032331 0.000076881 6 1 -0.000181193 0.000024024 0.000025532 7 1 0.000582384 -0.000029286 -0.000438096 8 1 -0.000372486 -0.000228935 0.000530068 9 1 -0.000076209 -0.000058536 0.000068394 10 1 0.000144987 -0.000390726 0.000431804 ------------------------------------------------------------------- Cartesian Forces: Max 0.001939021 RMS 0.000767350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002034972 RMS 0.000682753 Search for a local minimum. Step number 11 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2000645E-04 0.4428306E-03 0.4517857E-01 Update second derivatives using D2CorL and points 10 11 Trust test= 9.08D-01 RLast= 1.16D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 8.56113106D-06. Quartic linear search produced a step of -0.07395. Iteration 1 RMS(Cart)= 0.01732603 RMS(Int)= 0.00012418 Iteration 2 RMS(Cart)= 0.00017042 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52335 -0.00179 -0.00032 -0.00156 -0.00188 2.52148 R2 2.07415 -0.00015 -0.00005 -0.00018 -0.00023 2.07393 R3 2.07510 -0.00016 0.00000 -0.00038 -0.00038 2.07473 R4 2.74529 -0.00104 -0.00033 -0.00121 -0.00154 2.74374 R5 2.08953 -0.00071 -0.00034 -0.00058 -0.00092 2.08861 R6 2.51945 0.00203 0.00024 0.00225 0.00249 2.52194 R7 2.08489 0.00060 0.00053 -0.00049 0.00004 2.08492 R8 2.07384 -0.00001 0.00006 -0.00040 -0.00034 2.07350 R9 2.07681 -0.00055 -0.00020 -0.00075 -0.00095 2.07586 A1 2.13081 -0.00005 0.00026 -0.00124 -0.00098 2.12983 A2 2.14189 0.00010 -0.00008 0.00089 0.00081 2.14270 A3 2.01048 -0.00005 -0.00018 0.00034 0.00016 2.01064 A4 2.18122 -0.00040 -0.00060 0.00067 0.00007 2.18129 A5 2.10216 0.00010 0.00043 -0.00127 -0.00084 2.10132 A6 1.99971 0.00030 0.00017 0.00060 0.00077 2.00049 A7 2.16989 0.00149 0.00127 0.00086 0.00213 2.17202 A8 2.00667 -0.00099 -0.00091 -0.00050 -0.00141 2.00525 A9 2.10658 -0.00050 -0.00037 -0.00037 -0.00074 2.10583 A10 2.13473 -0.00030 -0.00040 -0.00009 -0.00049 2.13424 A11 2.13960 0.00037 0.00053 -0.00047 0.00006 2.13966 A12 2.00884 -0.00006 -0.00013 0.00052 0.00039 2.00923 D1 3.13375 -0.00003 -0.00013 -0.00045 -0.00058 3.13317 D2 0.00696 -0.00001 0.00005 -0.00093 -0.00087 0.00609 D3 -0.00230 -0.00006 -0.00075 0.00124 0.00048 -0.00182 D4 0.52255 -0.00028 0.00498 -0.03508 -0.03010 0.49245 D5 -2.62995 -0.00041 0.00449 -0.03718 -0.03269 -2.66264 D6 -2.63308 -0.00030 0.00480 -0.03464 -0.02984 -2.66291 D7 3.13464 -0.00008 0.00022 -0.00440 -0.00418 3.13046 D8 0.00045 -0.00017 -0.00074 0.00106 0.00032 0.00077 D9 0.00455 0.00005 0.00073 -0.00219 -0.00145 0.00310 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.044877 0.001800 NO RMS Displacement 0.017324 0.001200 NO Predicted change in Energy=-2.390346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040364 0.221134 0.088118 2 6 0 -0.007341 -0.069140 1.389595 3 6 0 1.149814 -0.192485 2.257851 4 6 0 2.304525 0.450450 2.072618 5 1 0 -0.866602 0.294971 -0.525404 6 1 0 0.982576 0.396840 -0.447365 7 1 0 -0.977561 -0.250546 1.886919 8 1 0 1.012495 -0.864579 3.121962 9 1 0 3.154079 0.338566 2.757966 10 1 0 2.471113 1.137244 1.231631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334308 0.000000 3 C 2.471780 1.451926 0.000000 4 C 3.019479 2.466013 1.334553 0.000000 5 H 1.097474 2.130289 3.471319 4.102431 0.000000 6 H 1.097897 2.138105 2.773709 2.846179 1.853625 7 H 2.119985 1.105244 2.160251 3.361244 2.475723 8 H 3.365713 2.161917 1.103294 2.121266 4.263666 9 H 4.103303 3.468895 2.132886 1.097251 5.191175 10 H 2.838208 2.760987 2.137085 1.098497 3.864834 6 7 8 9 10 6 H 0.000000 7 H 3.116107 0.000000 8 H 3.785785 2.421299 0.000000 9 H 3.872075 4.263357 2.483230 0.000000 10 H 2.362831 3.774747 3.115801 1.853112 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509391 -0.497872 -0.070582 2 6 0 0.717701 0.563371 0.094853 3 6 0 -0.721695 0.565770 -0.095466 4 6 0 -1.506813 -0.500648 0.069986 5 1 0 2.595203 -0.443045 0.079265 6 1 0 1.127997 -1.482765 -0.370419 7 1 0 1.145265 1.540070 0.386078 8 1 0 -1.150389 1.540635 -0.383769 9 1 0 -2.593699 -0.456157 -0.073751 10 1 0 -1.115878 -1.482459 0.369844 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9164822 5.8290998 4.6356203 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8657484083 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= 5.028666 Diff= 0.692D+00 RMSDP= 0.302D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 1.589157 Diff=-0.344D+01 RMSDP= 0.729D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 1.352091 Diff=-0.237D+00 RMSDP= 0.302D-02. It= 4 PL= 0.107D-02 DiagD=F ESCF= 1.322491 Diff=-0.296D-01 RMSDP= 0.235D-03. It= 5 PL= 0.456D-03 DiagD=F ESCF= 1.330413 Diff= 0.792D-02 RMSDP= 0.104D-03. It= 6 PL= 0.196D-03 DiagD=F ESCF= 1.330382 Diff=-0.318D-04 RMSDP= 0.884D-04. It= 7 PL= 0.213D-04 DiagD=F ESCF= 1.330366 Diff=-0.159D-04 RMSDP= 0.973D-05. It= 8 PL= 0.107D-04 DiagD=F ESCF= 1.330372 Diff= 0.609D-05 RMSDP= 0.538D-05. 3-point extrapolation. It= 9 PL= 0.563D-05 DiagD=F ESCF= 1.330372 Diff=-0.764D-07 RMSDP= 0.613D-05. It= 10 PL= 0.494D-04 DiagD=F ESCF= 1.330370 Diff=-0.157D-05 RMSDP= 0.221D-04. It= 11 PL= 0.231D-04 DiagD=F ESCF= 1.330372 Diff= 0.213D-05 RMSDP= 0.124D-04. It= 12 PL= 0.123D-04 DiagD=F ESCF= 1.330372 Diff=-0.403D-06 RMSDP= 0.146D-04. It= 13 PL= 0.136D-05 DiagD=F ESCF= 1.330371 Diff=-0.372D-06 RMSDP= 0.707D-06. It= 14 PL= 0.717D-06 DiagD=F ESCF= 1.330372 Diff= 0.184D-06 RMSDP= 0.398D-06. 3-point extrapolation. It= 15 PL= 0.395D-06 DiagD=F ESCF= 1.330372 Diff=-0.419D-09 RMSDP= 0.505D-06. It= 16 PL= 0.230D-05 DiagD=F ESCF= 1.330372 Diff=-0.262D-08 RMSDP= 0.103D-05. It= 17 PL= 0.102D-05 DiagD=F ESCF= 1.330372 Diff= 0.375D-08 RMSDP= 0.587D-06. It= 18 PL= 0.567D-06 DiagD=F ESCF= 1.330372 Diff=-0.898D-09 RMSDP= 0.764D-06. It= 19 PL= 0.478D-07 DiagD=F ESCF= 1.330372 Diff=-0.980D-09 RMSDP= 0.107D-07. Energy= 0.048891214926 NIter= 20. Dipole moment= -0.000748 -0.007429 0.001604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000073366 0.000140746 0.000169890 2 6 -0.000382766 -0.000845592 0.000849532 3 6 -0.000159182 0.001135658 -0.001455239 4 6 0.000142384 0.000322644 0.000076340 5 1 0.000043818 0.000052717 -0.000102949 6 1 -0.000070847 0.000060344 -0.000092823 7 1 0.000277089 -0.000066737 -0.000186297 8 1 -0.000160710 -0.000293953 0.000533420 9 1 0.000021071 -0.000216954 0.000038227 10 1 0.000215777 -0.000288872 0.000169900 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455239 RMS 0.000445474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001288585 RMS 0.000365571 Search for a local minimum. Step number 12 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2958402E-04 0.1100017E-03 0.2689415 Update second derivatives using D2CorL and points 11 12 Trust test= 1.62D+00 RLast= 5.39D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 1.56889669D-05. Quartic linear search produced a step of 1.62302. Iteration 1 RMS(Cart)= 0.06867967 RMS(Int)= 0.00197250 Iteration 2 RMS(Cart)= 0.00303327 RMS(Int)= 0.00000303 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000256 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52148 0.00008 -0.00304 0.00296 -0.00008 2.52140 R2 2.07393 0.00002 -0.00037 0.00059 0.00021 2.07414 R3 2.07473 -0.00001 -0.00061 0.00022 -0.00039 2.07433 R4 2.74374 -0.00039 -0.00250 -0.00204 -0.00454 2.73920 R5 2.08861 -0.00032 -0.00150 -0.00058 -0.00207 2.08653 R6 2.52194 0.00020 0.00404 -0.00286 0.00119 2.52313 R7 2.08492 0.00062 0.00006 0.00236 0.00242 2.08734 R8 2.07350 0.00006 -0.00055 0.00048 -0.00007 2.07343 R9 2.07586 -0.00028 -0.00155 -0.00038 -0.00193 2.07393 A1 2.12983 0.00008 -0.00159 0.00029 -0.00130 2.12853 A2 2.14270 0.00009 0.00132 0.00215 0.00347 2.14617 A3 2.01064 -0.00017 0.00026 -0.00243 -0.00217 2.00847 A4 2.18129 -0.00010 0.00011 0.00186 0.00197 2.18327 A5 2.10132 0.00003 -0.00136 -0.00138 -0.00274 2.09858 A6 2.00049 0.00007 0.00125 -0.00049 0.00076 2.00125 A7 2.17202 0.00129 0.00345 0.00885 0.01230 2.18432 A8 2.00525 -0.00069 -0.00229 -0.00319 -0.00548 1.99977 A9 2.10583 -0.00059 -0.00120 -0.00557 -0.00678 2.09906 A10 2.13424 -0.00035 -0.00079 -0.00417 -0.00497 2.12927 A11 2.13966 0.00039 0.00010 0.00321 0.00330 2.14297 A12 2.00923 -0.00004 0.00063 0.00108 0.00170 2.01093 D1 3.13317 0.00008 -0.00094 0.00189 0.00095 3.13412 D2 0.00609 -0.00003 -0.00142 0.00299 0.00158 0.00767 D3 -0.00182 -0.00008 0.00079 -0.00017 0.00061 -0.00120 D4 0.49245 -0.00037 -0.04886 -0.07473 -0.12359 0.36886 D5 -2.66264 -0.00018 -0.05305 -0.06667 -0.11973 -2.78236 D6 -2.66291 -0.00027 -0.04842 -0.07578 -0.12421 -2.78712 D7 3.13046 0.00023 -0.00679 0.01166 0.00488 3.13534 D8 0.00077 -0.00035 0.00052 -0.00001 0.00051 0.00128 D9 0.00310 0.00004 -0.00236 0.00314 0.00079 0.00389 Item Value Threshold Converged? Maximum Force 0.001289 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.181481 0.001800 NO RMS Displacement 0.068872 0.001200 NO Predicted change in Energy=-6.632298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037168 0.244980 0.095662 2 6 0 -0.007532 -0.089146 1.386640 3 6 0 1.141691 -0.172578 2.266095 4 6 0 2.313765 0.432424 2.058919 5 1 0 -0.866791 0.285416 -0.525563 6 1 0 0.971083 0.492876 -0.425176 7 1 0 -0.971093 -0.343014 1.862288 8 1 0 0.985148 -0.788636 3.169452 9 1 0 3.149337 0.338137 2.763764 10 1 0 2.510685 1.061996 1.181811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334265 0.000000 3 C 2.470851 1.449523 0.000000 4 C 3.012044 2.472330 1.335181 0.000000 5 H 1.097587 2.129587 3.469454 4.100865 0.000000 6 H 1.097688 2.139886 2.777566 2.824390 1.852268 7 H 2.117379 1.104146 2.157769 3.380867 2.471362 8 H 3.378641 2.157109 1.104575 2.118843 4.270410 9 H 4.100371 3.470571 2.130527 1.097213 5.191506 10 H 2.822326 2.776419 2.138689 1.097478 3.863360 6 7 8 9 10 6 H 0.000000 7 H 3.115004 0.000000 8 H 3.816257 2.394606 0.000000 9 H 3.864980 4.272537 2.473441 0.000000 10 H 2.297102 3.815742 3.114935 1.853220 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504478 -0.504307 0.053506 2 6 0 -0.721675 0.568958 -0.071344 3 6 0 0.720902 0.569241 0.070378 4 6 0 1.505678 -0.503879 -0.053108 5 1 0 -2.594750 -0.444230 -0.057824 6 1 0 -1.114287 -1.505240 0.278905 7 1 0 -1.163748 1.557728 -0.285925 8 1 0 1.160914 1.558611 0.288603 9 1 0 2.595435 -0.443257 0.059291 10 1 0 1.113873 -1.503692 -0.279646 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8565226 5.8648401 4.6209599 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8860441576 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= 0.981D+00 DiagD=T ESCF= 64.329956 Diff= 0.600D+02 RMSDP= 0.302D+00. It= 2 PL= 0.296D+00 DiagD=T ESCF= 8.196719 Diff=-0.561D+02 RMSDP= 0.437D-01. It= 3 PL= 0.137D+00 DiagD=T ESCF= 2.452200 Diff=-0.574D+01 RMSDP= 0.324D-01. It= 4 PL= 0.134D-01 DiagD=T ESCF= 0.273865 Diff=-0.218D+01 RMSDP= 0.396D-02. It= 5 PL= 0.419D-02 DiagD=F ESCF= 1.332667 Diff= 0.106D+01 RMSDP= 0.111D-02. It= 6 PL= 0.136D-02 DiagD=F ESCF= 1.329063 Diff=-0.360D-02 RMSDP= 0.766D-03. It= 7 PL= 0.118D-03 DiagD=F ESCF= 1.327833 Diff=-0.123D-02 RMSDP= 0.123D-03. It= 8 PL= 0.589D-04 DiagD=F ESCF= 1.328200 Diff= 0.367D-03 RMSDP= 0.689D-04. 3-point extrapolation. It= 9 PL= 0.285D-04 DiagD=F ESCF= 1.328188 Diff=-0.124D-04 RMSDP= 0.793D-04. It= 10 PL= 0.249D-03 DiagD=F ESCF= 1.327971 Diff=-0.217D-03 RMSDP= 0.266D-03. It= 11 PL= 0.108D-03 DiagD=F ESCF= 1.328266 Diff= 0.295D-03 RMSDP= 0.148D-03. It= 12 PL= 0.633D-04 DiagD=F ESCF= 1.328209 Diff=-0.572D-04 RMSDP= 0.179D-03. It= 13 PL= 0.863D-05 DiagD=F ESCF= 1.328154 Diff=-0.549D-04 RMSDP= 0.617D-05. It= 14 PL= 0.488D-05 DiagD=F ESCF= 1.328182 Diff= 0.281D-04 RMSDP= 0.383D-05. 3-point extrapolation. It= 15 PL= 0.255D-05 DiagD=F ESCF= 1.328182 Diff=-0.385D-07 RMSDP= 0.461D-05. It= 16 PL= 0.172D-04 DiagD=F ESCF= 1.328182 Diff=-0.394D-06 RMSDP= 0.119D-04. It= 17 PL= 0.767D-05 DiagD=F ESCF= 1.328182 Diff= 0.550D-06 RMSDP= 0.670D-05. It= 18 PL= 0.427D-05 DiagD=F ESCF= 1.328182 Diff=-0.118D-06 RMSDP= 0.851D-05. It= 19 PL= 0.367D-06 DiagD=F ESCF= 1.328182 Diff=-0.123D-06 RMSDP= 0.164D-06. It= 20 PL= 0.161D-06 DiagD=F ESCF= 1.328182 Diff= 0.664D-07 RMSDP= 0.105D-06. It= 21 PL= 0.775D-07 DiagD=F ESCF= 1.328182 Diff=-0.304D-10 RMSDP= 0.121D-06. It= 22 PL= 0.168D-07 DiagD=F ESCF= 1.328182 Diff=-0.260D-10 RMSDP= 0.967D-08. Energy= 0.048810750569 NIter= 23. Dipole moment= -0.000431 -0.011073 0.000949 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000383157 0.000222092 -0.000757903 2 6 0.000032980 -0.000311542 -0.000158441 3 6 0.000996173 0.000253998 0.000445040 4 6 -0.000858113 -0.000379281 0.000240386 5 1 0.000006888 0.000057332 -0.000122694 6 1 0.000054626 0.000070007 -0.000017283 7 1 -0.000473526 -0.000040813 0.000205433 8 1 0.000115227 -0.000016798 0.000283097 9 1 0.000228766 0.000011065 0.000013513 10 1 0.000280138 0.000133940 -0.000131149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000996173 RMS 0.000348395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001120369 RMS 0.000333769 Search for a local minimum. Step number 13 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3266101E-04 0.3906639E-03 0.8360386E-01 Update second derivatives using D2CorL and points 12 13 Trust test= 1.21D+00 RLast= 2.13D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 3.61669346D-06. Quartic linear search produced a step of 0.39856. Iteration 1 RMS(Cart)= 0.04296212 RMS(Int)= 0.00076865 Iteration 2 RMS(Cart)= 0.00120048 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52140 0.00095 -0.00003 0.00109 0.00105 2.52245 R2 2.07414 0.00007 0.00009 0.00008 0.00017 2.07431 R3 2.07433 0.00007 -0.00016 0.00006 -0.00010 2.07423 R4 2.73920 0.00112 -0.00181 0.00301 0.00120 2.74040 R5 2.08653 0.00051 -0.00083 0.00211 0.00128 2.08782 R6 2.52313 -0.00043 0.00047 0.00003 0.00050 2.52363 R7 2.08734 0.00022 0.00096 -0.00001 0.00095 2.08830 R8 2.07343 0.00018 -0.00003 0.00058 0.00055 2.07399 R9 2.07393 0.00023 -0.00077 0.00123 0.00047 2.07440 A1 2.12853 0.00016 -0.00052 0.00039 -0.00013 2.12840 A2 2.14617 -0.00008 0.00138 -0.00030 0.00108 2.14725 A3 2.00847 -0.00008 -0.00086 -0.00008 -0.00094 2.00753 A4 2.18327 0.00038 0.00079 0.00311 0.00390 2.18716 A5 2.09858 -0.00023 -0.00109 -0.00234 -0.00343 2.09515 A6 2.00125 -0.00015 0.00030 -0.00072 -0.00041 2.00084 A7 2.18432 0.00015 0.00490 -0.00113 0.00377 2.18809 A8 1.99977 0.00012 -0.00219 0.00224 0.00005 1.99982 A9 2.09906 -0.00027 -0.00270 -0.00112 -0.00382 2.09524 A10 2.12927 0.00001 -0.00198 0.00064 -0.00134 2.12793 A11 2.14297 0.00024 0.00132 0.00130 0.00262 2.14558 A12 2.01093 -0.00025 0.00068 -0.00196 -0.00128 2.00964 D1 3.13412 0.00014 0.00038 0.00255 0.00293 3.13705 D2 0.00767 -0.00010 0.00063 -0.00247 -0.00184 0.00582 D3 -0.00120 -0.00010 0.00024 0.00135 0.00159 0.00039 D4 0.36886 -0.00019 -0.04926 -0.02963 -0.07889 0.28997 D5 -2.78236 -0.00014 -0.04772 -0.03103 -0.07874 -2.86111 D6 -2.78712 0.00004 -0.04950 -0.02487 -0.07437 -2.86149 D7 3.13534 0.00008 0.00194 -0.00105 0.00090 3.13623 D8 0.00128 -0.00009 0.00020 0.00147 0.00168 0.00295 D9 0.00389 0.00003 0.00031 0.00041 0.00072 0.00461 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.112707 0.001800 NO RMS Displacement 0.043041 0.001200 NO Predicted change in Energy=-1.342737D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033498 0.259590 0.098681 2 6 0 -0.005766 -0.102953 1.382727 3 6 0 1.137915 -0.162484 2.272339 4 6 0 2.319687 0.419156 2.052050 5 1 0 -0.868374 0.280959 -0.526669 6 1 0 0.959768 0.552518 -0.412220 7 1 0 -0.964736 -0.398526 1.844955 8 1 0 0.969457 -0.739489 3.199640 9 1 0 3.147410 0.341140 2.768505 10 1 0 2.534602 1.012545 1.153885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334824 0.000000 3 C 2.474403 1.450158 0.000000 4 C 3.011274 2.475545 1.335447 0.000000 5 H 1.097676 2.130088 3.472215 4.102758 0.000000 6 H 1.097635 2.140965 2.783849 2.817763 1.851742 7 H 2.116379 1.104826 2.158590 3.391006 2.468924 8 H 3.389709 2.158104 1.105080 2.117202 4.278354 9 H 4.102567 3.472768 2.130232 1.097506 5.195027 10 H 2.817076 2.783914 2.140646 1.097724 3.865194 6 7 8 9 10 6 H 0.000000 7 H 3.114970 0.000000 8 H 3.836001 2.385902 0.000000 9 H 3.866195 4.278994 2.469234 0.000000 10 H 2.268129 3.835891 3.115191 1.852921 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504682 -0.506398 -0.042359 2 6 0 0.723238 0.571328 0.055653 3 6 0 -0.722655 0.571316 -0.055487 4 6 0 -1.505413 -0.506285 0.041897 5 1 0 2.596838 -0.441992 0.046744 6 1 0 1.112152 -1.515769 -0.220942 7 1 0 1.172099 1.566379 0.226054 8 1 0 -1.170617 1.567062 -0.225842 9 1 0 -2.597350 -0.440281 -0.046627 10 1 0 -1.112230 -1.515161 0.222383 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8256436 5.8706975 4.6065892 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8632666213 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= 0.981D+00 DiagD=T ESCF= 63.216201 Diff= 0.589D+02 RMSDP= 0.302D+00. It= 2 PL= 0.296D+00 DiagD=T ESCF= 7.756212 Diff=-0.555D+02 RMSDP= 0.422D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.337556 Diff=-0.542D+01 RMSDP= 0.305D-01. It= 4 PL= 0.130D-01 DiagD=T ESCF= 0.372141 Diff=-0.197D+01 RMSDP= 0.375D-02. It= 5 PL= 0.404D-02 DiagD=F ESCF= 1.331363 Diff= 0.959D+00 RMSDP= 0.101D-02. It= 6 PL= 0.131D-02 DiagD=F ESCF= 1.328336 Diff=-0.303D-02 RMSDP= 0.653D-03. It= 7 PL= 0.128D-03 DiagD=F ESCF= 1.327425 Diff=-0.911D-03 RMSDP= 0.978D-04. It= 8 PL= 0.640D-04 DiagD=F ESCF= 1.327704 Diff= 0.279D-03 RMSDP= 0.541D-04. 3-point extrapolation. It= 9 PL= 0.305D-04 DiagD=F ESCF= 1.327696 Diff=-0.766D-05 RMSDP= 0.596D-04. It= 10 PL= 0.302D-03 DiagD=F ESCF= 1.327418 Diff=-0.278D-03 RMSDP= 0.283D-03. It= 11 PL= 0.158D-03 DiagD=F ESCF= 1.327787 Diff= 0.369D-03 RMSDP= 0.157D-03. It= 12 PL= 0.747D-04 DiagD=F ESCF= 1.327723 Diff=-0.645D-04 RMSDP= 0.180D-03. It= 13 PL= 0.954D-05 DiagD=F ESCF= 1.327666 Diff=-0.568D-04 RMSDP= 0.106D-04. It= 14 PL= 0.520D-05 DiagD=F ESCF= 1.327693 Diff= 0.269D-04 RMSDP= 0.623D-05. 3-point extrapolation. It= 15 PL= 0.276D-05 DiagD=F ESCF= 1.327692 Diff=-0.101D-06 RMSDP= 0.769D-05. It= 16 PL= 0.178D-04 DiagD=F ESCF= 1.327692 Diff=-0.820D-06 RMSDP= 0.178D-04. It= 17 PL= 0.777D-05 DiagD=F ESCF= 1.327693 Diff= 0.116D-05 RMSDP= 0.100D-04. It= 18 PL= 0.447D-05 DiagD=F ESCF= 1.327693 Diff=-0.262D-06 RMSDP= 0.130D-04. It= 19 PL= 0.298D-06 DiagD=F ESCF= 1.327692 Diff=-0.282D-06 RMSDP= 0.137D-06. It= 20 PL= 0.120D-06 DiagD=F ESCF= 1.327692 Diff= 0.157D-06 RMSDP= 0.856D-07. Energy= 0.048792753509 NIter= 21. Dipole moment= 0.000108 -0.012714 0.000758 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000160739 0.000021074 -0.000069704 2 6 0.000360292 -0.000024794 -0.000015876 3 6 0.000489620 0.000293034 -0.000044176 4 6 -0.001033804 -0.000221491 0.000189008 5 1 0.000026560 0.000011421 -0.000029760 6 1 0.000066758 0.000029629 0.000004312 7 1 -0.000059443 -0.000020780 0.000117050 8 1 0.000037168 -0.000001670 -0.000059014 9 1 0.000123633 0.000007640 -0.000091925 10 1 0.000149956 -0.000094063 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.001033804 RMS 0.000239975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000822876 RMS 0.000177264 Search for a local minimum. Step number 14 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1038333E-04 0.1309209E-03 0.7930993E-01 Update second derivatives using D2CorL and points 13 14 Trust test= 1.34D+00 RLast= 1.34D-01 DXMaxT set to 8.49D-01 RFO step: Lambda= 8.95814673D-07. Quartic linear search produced a step of 0.29428. Iteration 1 RMS(Cart)= 0.02174228 RMS(Int)= 0.00019998 Iteration 2 RMS(Cart)= 0.00030961 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52245 0.00011 0.00031 -0.00026 0.00005 2.52250 R2 2.07431 0.00000 0.00005 -0.00007 -0.00002 2.07429 R3 2.07423 0.00006 -0.00003 0.00014 0.00011 2.07434 R4 2.74040 -0.00019 0.00035 -0.00126 -0.00091 2.73949 R5 2.08782 0.00011 0.00038 0.00012 0.00050 2.08831 R6 2.52363 -0.00082 0.00015 -0.00148 -0.00133 2.52230 R7 2.08830 -0.00005 0.00028 -0.00027 0.00001 2.08831 R8 2.07399 0.00003 0.00016 -0.00002 0.00014 2.07413 R9 2.07440 -0.00002 0.00014 -0.00031 -0.00017 2.07423 A1 2.12840 0.00008 -0.00004 0.00028 0.00025 2.12864 A2 2.14725 -0.00007 0.00032 -0.00024 0.00008 2.14733 A3 2.00753 -0.00001 -0.00028 -0.00004 -0.00032 2.00721 A4 2.18716 0.00006 0.00115 0.00058 0.00172 2.18889 A5 2.09515 0.00005 -0.00101 0.00013 -0.00089 2.09426 A6 2.00084 -0.00011 -0.00012 -0.00069 -0.00082 2.00002 A7 2.18809 -0.00013 0.00111 -0.00032 0.00079 2.18888 A8 1.99982 0.00008 0.00001 0.00008 0.00010 1.99992 A9 2.09524 0.00005 -0.00112 0.00025 -0.00087 2.09436 A10 2.12793 0.00010 -0.00039 0.00092 0.00052 2.12845 A11 2.14558 0.00008 0.00077 0.00025 0.00102 2.14660 A12 2.00964 -0.00017 -0.00038 -0.00114 -0.00152 2.00813 D1 3.13705 0.00005 0.00086 0.00021 0.00107 3.13812 D2 0.00582 -0.00006 -0.00054 -0.00129 -0.00183 0.00399 D3 0.00039 -0.00003 0.00047 0.00108 0.00155 0.00194 D4 0.28997 -0.00012 -0.02322 -0.01644 -0.03966 0.25032 D5 -2.86111 0.00005 -0.02317 -0.01493 -0.03810 -2.89921 D6 -2.86149 -0.00002 -0.02189 -0.01500 -0.03689 -2.89838 D7 3.13623 0.00016 0.00026 0.00204 0.00230 3.13854 D8 0.00295 -0.00022 0.00049 -0.00361 -0.00312 -0.00016 D9 0.00461 -0.00002 0.00021 0.00045 0.00066 0.00527 Item Value Threshold Converged? Maximum Force 0.000823 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.056657 0.001800 NO RMS Displacement 0.021748 0.001200 NO Predicted change in Energy=-2.870983D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032249 0.267345 0.101027 2 6 0 -0.004234 -0.109587 1.381033 3 6 0 1.135518 -0.156953 2.275621 4 6 0 2.320851 0.413291 2.049014 5 1 0 -0.867771 0.278724 -0.527231 6 1 0 0.954564 0.582499 -0.403891 7 1 0 -0.959967 -0.426121 1.836664 8 1 0 0.961264 -0.715417 3.213152 9 1 0 3.146128 0.343589 2.769253 10 1 0 2.544859 0.985084 1.139250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334850 0.000000 3 C 2.475094 1.449678 0.000000 4 C 3.008929 2.474999 1.334744 0.000000 5 H 1.097667 2.130247 3.472601 4.101519 0.000000 6 H 1.097693 2.141081 2.785555 2.812848 1.851593 7 H 2.116087 1.105088 2.157821 3.393151 2.468462 8 H 3.393260 2.157749 1.105085 2.116052 4.280672 9 H 4.101401 3.472363 2.129969 1.097581 5.194459 10 H 2.811808 2.784715 2.140521 1.097633 3.862919 6 7 8 9 10 6 H 0.000000 7 H 3.114936 0.000000 8 H 3.842868 2.381080 0.000000 9 H 3.863790 4.280443 2.468233 0.000000 10 H 2.252198 3.842095 3.114571 1.852013 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.504046 -0.507018 0.036507 2 6 0 -0.723155 0.572306 -0.047703 3 6 0 0.723366 0.572145 0.047902 4 6 0 1.503988 -0.507200 -0.036871 5 1 0 -2.596993 -0.440924 -0.040763 6 1 0 -1.110286 -1.519824 0.191768 7 1 0 -1.174153 1.570239 -0.195860 8 1 0 1.174501 1.570057 0.195762 9 1 0 2.596824 -0.441202 0.040836 10 1 0 1.109189 -1.519747 -0.190757 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8170029 5.8805286 4.6053795 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8744465130 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.980D+00 DiagD=T ESCF= 62.695420 Diff= 0.584D+02 RMSDP= 0.302D+00. It= 2 PL= 0.295D+00 DiagD=T ESCF= 7.591070 Diff=-0.551D+02 RMSDP= 0.416D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.292264 Diff=-0.530D+01 RMSDP= 0.298D-01. It= 4 PL= 0.129D-01 DiagD=T ESCF= 0.407920 Diff=-0.188D+01 RMSDP= 0.369D-02. It= 5 PL= 0.403D-02 DiagD=F ESCF= 1.330938 Diff= 0.923D+00 RMSDP= 0.964D-03. It= 6 PL= 0.130D-02 DiagD=F ESCF= 1.328152 Diff=-0.279D-02 RMSDP= 0.596D-03. It= 7 PL= 0.131D-03 DiagD=F ESCF= 1.327382 Diff=-0.770D-03 RMSDP= 0.830D-04. It= 8 PL= 0.655D-04 DiagD=F ESCF= 1.327623 Diff= 0.241D-03 RMSDP= 0.453D-04. 3-point extrapolation. It= 9 PL= 0.312D-04 DiagD=F ESCF= 1.327618 Diff=-0.540D-05 RMSDP= 0.490D-04. It= 10 PL= 0.367D-03 DiagD=F ESCF= 1.327327 Diff=-0.291D-03 RMSDP= 0.281D-03. It= 11 PL= 0.193D-03 DiagD=F ESCF= 1.327709 Diff= 0.381D-03 RMSDP= 0.156D-03. It= 12 PL= 0.912D-04 DiagD=F ESCF= 1.327645 Diff=-0.638D-04 RMSDP= 0.175D-03. It= 13 PL= 0.889D-05 DiagD=F ESCF= 1.327591 Diff=-0.542D-04 RMSDP= 0.120D-04. It= 14 PL= 0.475D-05 DiagD=F ESCF= 1.327616 Diff= 0.248D-04 RMSDP= 0.701D-05. 3-point extrapolation. It= 15 PL= 0.269D-05 DiagD=F ESCF= 1.327616 Diff=-0.128D-06 RMSDP= 0.852D-05. It= 16 PL= 0.182D-04 DiagD=F ESCF= 1.327614 Diff=-0.120D-05 RMSDP= 0.211D-04. It= 17 PL= 0.798D-05 DiagD=F ESCF= 1.327616 Diff= 0.168D-05 RMSDP= 0.119D-04. It= 18 PL= 0.458D-05 DiagD=F ESCF= 1.327616 Diff=-0.367D-06 RMSDP= 0.153D-04. It= 19 PL= 0.316D-06 DiagD=F ESCF= 1.327615 Diff=-0.390D-06 RMSDP= 0.196D-06. It= 20 PL= 0.119D-06 DiagD=F ESCF= 1.327616 Diff= 0.215D-06 RMSDP= 0.123D-06. It= 21 PL= 0.726D-07 DiagD=F ESCF= 1.327616 Diff=-0.386D-10 RMSDP= 0.128D-06. It= 22 PL= 0.204D-07 DiagD=F ESCF= 1.327616 Diff=-0.343D-10 RMSDP= 0.162D-07. Energy= 0.048789928190 NIter= 23. Dipole moment= -0.000104 -0.013818 0.000435 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028949 -0.000061202 -0.000136444 2 6 -0.000207537 0.000049618 -0.000026982 3 6 -0.000084501 -0.000143889 0.000215723 4 6 0.000173455 -0.000034989 -0.000063977 5 1 0.000008462 0.000018720 0.000003097 6 1 0.000014157 0.000038125 -0.000003476 7 1 0.000012525 -0.000018896 0.000014946 8 1 -0.000022185 -0.000000543 0.000007079 9 1 0.000053482 0.000064692 0.000003899 10 1 0.000081090 0.000088365 -0.000013865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215723 RMS 0.000082515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000336540 RMS 0.000089068 Search for a local minimum. Step number 15 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1288791E-06 0.3328281E-04 0.3872243E-02 Update second derivatives using D2CorL and points 14 15 Trust test= 9.84D-01 RLast= 6.65D-02 DXMaxT set to 8.49D-01 RFO step: Lambda= 1.12776914D-07. Quartic linear search produced a step of -0.08476. Iteration 1 RMS(Cart)= 0.00295745 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000515 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52250 0.00013 0.00000 0.00025 0.00024 2.52274 R2 2.07429 -0.00001 0.00000 -0.00003 -0.00002 2.07427 R3 2.07434 0.00002 -0.00001 0.00010 0.00009 2.07442 R4 2.73949 0.00025 0.00008 0.00030 0.00038 2.73987 R5 2.08831 0.00000 -0.00004 0.00007 0.00003 2.08834 R6 2.52230 0.00034 0.00011 0.00024 0.00035 2.52265 R7 2.08831 0.00001 0.00000 0.00000 0.00000 2.08831 R8 2.07413 0.00004 -0.00001 0.00012 0.00011 2.07424 R9 2.07423 0.00007 0.00001 0.00015 0.00016 2.07439 A1 2.12864 0.00001 -0.00002 0.00009 0.00007 2.12871 A2 2.14733 0.00000 -0.00001 0.00001 0.00001 2.14733 A3 2.00721 -0.00001 0.00003 -0.00010 -0.00007 2.00714 A4 2.18889 0.00003 -0.00015 0.00047 0.00032 2.18921 A5 2.09426 0.00001 0.00008 -0.00008 0.00000 2.09426 A6 2.00002 -0.00004 0.00007 -0.00039 -0.00032 1.99970 A7 2.18888 0.00004 -0.00007 0.00029 0.00022 2.18911 A8 1.99992 -0.00004 -0.00001 -0.00014 -0.00015 1.99977 A9 2.09436 0.00000 0.00007 -0.00015 -0.00008 2.09428 A10 2.12845 0.00003 -0.00004 0.00022 0.00017 2.12863 A11 2.14660 0.00007 -0.00009 0.00067 0.00058 2.14718 A12 2.00813 -0.00010 0.00013 -0.00089 -0.00076 2.00737 D1 3.13812 0.00000 -0.00009 0.00006 -0.00004 3.13808 D2 0.00399 0.00003 0.00016 0.00069 0.00084 0.00483 D3 0.00194 -0.00006 -0.00013 -0.00144 -0.00157 0.00037 D4 0.25032 0.00002 0.00336 -0.00813 -0.00477 0.24554 D5 -2.89921 -0.00003 0.00323 -0.00782 -0.00459 -2.90379 D6 -2.89838 0.00000 0.00313 -0.00873 -0.00561 -2.90399 D7 3.13854 -0.00006 -0.00020 -0.00034 -0.00053 3.13800 D8 -0.00016 0.00007 0.00026 0.00056 0.00082 0.00066 D9 0.00527 -0.00001 -0.00006 -0.00067 -0.00073 0.00454 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.008129 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-3.403098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031778 0.267984 0.100985 2 6 0 -0.004281 -0.110197 1.380768 3 6 0 1.135222 -0.156256 2.276067 4 6 0 2.321508 0.412083 2.048571 5 1 0 -0.868048 0.278131 -0.527549 6 1 0 0.953372 0.586801 -0.403048 7 1 0 -0.959357 -0.429832 1.835650 8 1 0 0.959916 -0.712096 3.214960 9 1 0 3.146278 0.343918 2.769625 10 1 0 2.547074 0.981919 1.137862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334978 0.000000 3 C 2.475591 1.449879 0.000000 4 C 3.009438 2.475485 1.334930 0.000000 5 H 1.097655 2.130391 3.473046 4.102146 0.000000 6 H 1.097738 2.141239 2.786192 2.812963 1.851580 7 H 2.116213 1.105104 2.157793 3.393851 2.468655 8 H 3.393941 2.157827 1.105084 2.116170 4.281165 9 H 4.102135 3.472918 2.130286 1.097639 5.195238 10 H 2.812744 2.785881 2.141093 1.097718 3.864191 6 7 8 9 10 6 H 0.000000 7 H 3.115100 0.000000 8 H 3.844108 2.380289 0.000000 9 H 3.864413 4.281032 2.468535 0.000000 10 H 2.251757 3.843827 3.114979 1.851687 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504325 -0.507171 -0.035956 2 6 0 0.723366 0.572365 0.046936 3 6 0 -0.723473 0.572341 -0.046900 4 6 0 -1.504255 -0.507271 0.035904 5 1 0 2.597353 -0.440892 0.039831 6 1 0 1.110366 -1.520556 -0.187202 7 1 0 1.174509 1.570756 0.191637 8 1 0 -1.174709 1.570653 -0.191701 9 1 0 -2.597275 -0.441037 -0.039797 10 1 0 -1.110026 -1.520504 0.187327 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8132632 5.8789517 4.6034117 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 22 basis functions, 66 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 56.8677910808 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 11 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.979D+00 DiagD=T ESCF= 62.516637 Diff= 0.582D+02 RMSDP= 0.302D+00. It= 2 PL= 0.295D+00 DiagD=T ESCF= 7.554393 Diff=-0.550D+02 RMSDP= 0.415D-01. It= 3 PL= 0.136D+00 DiagD=T ESCF= 2.281569 Diff=-0.527D+01 RMSDP= 0.296D-01. It= 4 PL= 0.130D-01 DiagD=T ESCF= 0.414177 Diff=-0.187D+01 RMSDP= 0.368D-02. It= 5 PL= 0.406D-02 DiagD=F ESCF= 1.330837 Diff= 0.917D+00 RMSDP= 0.951D-03. It= 6 PL= 0.132D-02 DiagD=F ESCF= 1.328112 Diff=-0.273D-02 RMSDP= 0.578D-03. It= 7 PL= 0.132D-03 DiagD=F ESCF= 1.327383 Diff=-0.729D-03 RMSDP= 0.775D-04. It= 8 PL= 0.655D-04 DiagD=F ESCF= 1.327614 Diff= 0.231D-03 RMSDP= 0.421D-04. 3-point extrapolation. It= 9 PL= 0.312D-04 DiagD=F ESCF= 1.327609 Diff=-0.467D-05 RMSDP= 0.452D-04. It= 10 PL= 0.394D-03 DiagD=F ESCF= 1.327315 Diff=-0.294D-03 RMSDP= 0.280D-03. It= 11 PL= 0.207D-03 DiagD=F ESCF= 1.327700 Diff= 0.384D-03 RMSDP= 0.156D-03. It= 12 PL= 0.980D-04 DiagD=F ESCF= 1.327636 Diff=-0.633D-04 RMSDP= 0.173D-03. It= 13 PL= 0.856D-05 DiagD=F ESCF= 1.327583 Diff=-0.531D-04 RMSDP= 0.123D-04. It= 14 PL= 0.459D-05 DiagD=F ESCF= 1.327607 Diff= 0.241D-04 RMSDP= 0.716D-05. 3-point extrapolation. It= 15 PL= 0.264D-05 DiagD=F ESCF= 1.327607 Diff=-0.133D-06 RMSDP= 0.862D-05. It= 16 PL= 0.187D-04 DiagD=F ESCF= 1.327606 Diff=-0.140D-05 RMSDP= 0.225D-04. It= 17 PL= 0.819D-05 DiagD=F ESCF= 1.327608 Diff= 0.195D-05 RMSDP= 0.127D-04. It= 18 PL= 0.470D-05 DiagD=F ESCF= 1.327607 Diff=-0.416D-06 RMSDP= 0.161D-04. It= 19 PL= 0.347D-06 DiagD=F ESCF= 1.327607 Diff=-0.437D-06 RMSDP= 0.247D-06. It= 20 PL= 0.135D-06 DiagD=F ESCF= 1.327607 Diff= 0.239D-06 RMSDP= 0.153D-06. It= 21 PL= 0.861D-07 DiagD=F ESCF= 1.327607 Diff=-0.634D-10 RMSDP= 0.169D-06. It= 22 PL= 0.212D-07 DiagD=F ESCF= 1.327607 Diff=-0.512D-10 RMSDP= 0.164D-07. Energy= 0.048789613228 NIter= 23. Dipole moment= -0.000002 -0.013911 0.000046 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009038 0.000012771 0.000089372 2 6 -0.000027503 -0.000001954 -0.000089169 3 6 0.000023354 0.000008961 0.000000739 4 6 -0.000032866 -0.000013776 -0.000004190 5 1 0.000006233 -0.000011209 0.000006983 6 1 -0.000003418 -0.000014686 0.000009253 7 1 0.000013870 0.000007035 -0.000003561 8 1 -0.000008677 0.000001033 -0.000004631 9 1 0.000007933 0.000006835 -0.000006240 10 1 0.000012036 0.000004990 0.000001444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089372 RMS 0.000025856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104639 RMS 0.000022069 Search for a local minimum. Step number 16 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4974367E-07 0.1106516E-05 0.4495521E-01 Update second derivatives using D2CorL and points 15 16 Trust test= 9.26D-01 RLast= 9.03D-03 DXMaxT set to 8.49D-01 RFO step: Lambda= 5.87422484D-09. Quartic linear search produced a step of -0.06049. Iteration 1 RMS(Cart)= 0.00034710 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52274 -0.00010 -0.00001 -0.00010 -0.00012 2.52262 R2 2.07427 -0.00001 0.00000 -0.00002 -0.00002 2.07425 R3 2.07442 -0.00001 -0.00001 -0.00002 -0.00002 2.07440 R4 2.73987 -0.00001 -0.00002 0.00007 0.00004 2.73992 R5 2.08834 -0.00002 0.00000 -0.00002 -0.00002 2.08832 R6 2.52265 -0.00001 -0.00002 0.00000 -0.00002 2.52263 R7 2.08831 0.00000 0.00000 -0.00001 0.00000 2.08830 R8 2.07424 0.00000 -0.00001 0.00001 0.00001 2.07425 R9 2.07439 0.00000 -0.00001 0.00003 0.00002 2.07441 A1 2.12871 0.00000 0.00000 0.00000 -0.00001 2.12870 A2 2.14733 -0.00001 0.00000 -0.00004 -0.00004 2.14730 A3 2.00714 0.00001 0.00000 0.00004 0.00004 2.00718 A4 2.18921 -0.00003 -0.00002 -0.00006 -0.00008 2.18913 A5 2.09426 0.00002 0.00000 0.00005 0.00005 2.09431 A6 1.99970 0.00001 0.00002 0.00001 0.00003 1.99972 A7 2.18911 -0.00001 -0.00001 -0.00002 -0.00003 2.18908 A8 1.99977 0.00000 0.00001 -0.00003 -0.00002 1.99975 A9 2.09428 0.00002 0.00000 0.00005 0.00005 2.09434 A10 2.12863 0.00001 -0.00001 0.00006 0.00005 2.12867 A11 2.14718 0.00001 -0.00004 0.00012 0.00009 2.14727 A12 2.00737 -0.00002 0.00005 -0.00018 -0.00014 2.00723 D1 3.13808 -0.00001 0.00000 -0.00007 -0.00006 3.13802 D2 0.00483 -0.00001 -0.00005 -0.00027 -0.00032 0.00451 D3 0.00037 0.00002 0.00010 0.00024 0.00033 0.00070 D4 0.24554 0.00000 0.00029 -0.00107 -0.00078 0.24477 D5 -2.90379 0.00000 0.00028 -0.00102 -0.00075 -2.90454 D6 -2.90399 0.00000 0.00034 -0.00087 -0.00053 -2.90452 D7 3.13800 0.00000 0.00003 -0.00001 0.00003 3.13803 D8 0.00066 0.00000 -0.00005 0.00015 0.00010 0.00076 D9 0.00454 0.00000 0.00004 -0.00005 -0.00001 0.00454 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.741859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.335 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4499 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1051 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3349 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.9661 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0332 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.0004 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.4322 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.9921 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.5741 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.4265 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.5783 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.9937 -DE/DX = 0.0 ! ! A10 A(3,4,9) 121.9613 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.0246 -DE/DX = 0.0 ! ! A12 A(9,4,10) 115.0137 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.799 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 0.2768 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0209 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 14.0687 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -166.3751 -DE/DX = 0.0 ! ! D6 D(7,2,3,4) -166.3864 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 179.7942 -DE/DX = 0.0 ! ! D8 D(2,3,4,10) 0.038 -DE/DX = 0.0 ! ! D9 D(8,3,4,9) 0.2602 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031778 0.267984 0.100985 2 6 0 -0.004281 -0.110197 1.380768 3 6 0 1.135222 -0.156256 2.276067 4 6 0 2.321508 0.412083 2.048571 5 1 0 -0.868048 0.278131 -0.527549 6 1 0 0.953372 0.586801 -0.403048 7 1 0 -0.959357 -0.429832 1.835650 8 1 0 0.959916 -0.712096 3.214960 9 1 0 3.146278 0.343918 2.769625 10 1 0 2.547074 0.981919 1.137862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334978 0.000000 3 C 2.475591 1.449879 0.000000 4 C 3.009438 2.475485 1.334930 0.000000 5 H 1.097655 2.130391 3.473046 4.102146 0.000000 6 H 1.097738 2.141239 2.786192 2.812963 1.851580 7 H 2.116213 1.105104 2.157793 3.393851 2.468655 8 H 3.393941 2.157827 1.105084 2.116170 4.281165 9 H 4.102135 3.472918 2.130286 1.097639 5.195238 10 H 2.812744 2.785881 2.141093 1.097718 3.864191 6 7 8 9 10 6 H 0.000000 7 H 3.115100 0.000000 8 H 3.844108 2.380289 0.000000 9 H 3.864413 4.281032 2.468535 0.000000 10 H 2.251757 3.843827 3.114979 1.851687 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.504325 -0.507171 -0.035956 2 6 0 0.723366 0.572365 0.046936 3 6 0 -0.723473 0.572341 -0.046900 4 6 0 -1.504255 -0.507271 0.035904 5 1 0 2.597353 -0.440892 0.039831 6 1 0 1.110366 -1.520556 -0.187202 7 1 0 1.174509 1.570756 0.191637 8 1 0 -1.174709 1.570653 -0.191701 9 1 0 -2.597275 -0.441037 -0.039797 10 1 0 -1.110026 -1.520504 0.187327 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8132632 5.8789517 4.6034117 ********************************************************************** 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 -- -1.32751 -1.12526 -0.88743 -0.70176 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51618 -0.45261 -0.43703 -0.43592 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08355 0.14490 0.14596 0.15713 Alpha virt. eigenvalues -- 0.16972 0.18688 0.18993 0.20823 0.21068 Alpha virt. eigenvalues -- 0.21955 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208316 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136765 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136768 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.208310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.887345 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887845 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.879740 0.000000 0.000000 0.000000 8 H 0.000000 0.879734 0.000000 0.000000 9 H 0.000000 0.000000 0.887339 0.000000 10 H 0.000000 0.000000 0.000000 0.887839 Mulliken atomic charges: 1 1 C -0.208316 2 C -0.136765 3 C -0.136768 4 C -0.208310 5 H 0.112655 6 H 0.112155 7 H 0.120260 8 H 0.120266 9 H 0.112661 10 H 0.112161 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.016495 2 C -0.016505 3 C -0.016502 4 C 0.016512 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,2,B6,1,A5,3,D4,0 H,3,B7,2,A6,1,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 Variables: B1=1.33497757 B2=1.44987871 B3=1.33492974 B4=1.0976546 B5=1.09773807 B6=1.10510417 B7=1.10508369 B8=1.09763907 B9=1.0977183 A1=125.43223354 A2=125.42652751 A3=121.9660654 A4=123.03317262 A5=119.99212902 A6=114.57834702 A7=121.96126636 A8=123.02461035 D1=14.06866836 D2=179.7989791 D3=0.02091325 D4=-179.522157 D5=-166.37513166 D6=179.79424385 D7=0.03797935 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C4H6|PCUSER|18-Feb-2009|0||# opt am1 geom=c onnectivity||Cis Butadiene Opt||0,1|C,0.0317781773,0.2679842989,0.1009 853157|C,-0.004280559,-0.1101968684,1.3807680686|C,1.1352220191,-0.156 2564384,2.2760672699|C,2.3215076526,0.4120826776,2.0485712162|H,-0.868 0480648,0.2781308114,-0.5275490165|H,0.9533716482,0.5868013427,-0.4030 484554|H,-0.9593570146,-0.4298315536,1.8356503128|H,0.9599159292,-0.71 20963062,3.2149601126|H,3.1462778238,0.3439175885,2.7696254538|H,2.547 0739029,0.9819192602,1.137861823||Version=IA32W-G03RevE.01|State=1-A|H F=0.0487896|RMSD=0.000e+000|RMSF=2.586e-005|Thermal=0.|Dipole=0.007863 7,0.00614,-0.0096944|PG=C01 [X(C4H6)]||@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 18 19:57:18 2009.