Entering Link 1 = C:\G03W\l1.exe PID= 3576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 21-Mar-2011 ****************************************** %mem=250MB %chk=D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt(method1 ).chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/5=1,10=4,11=1,14=-1,18=20/3(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; 1/5=1,11=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------- cycloadd_1_TSOpt(method1) ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.61435 0.85615 1.07376 H -3.64238 0.75433 1.3525 C -1.89901 1.95276 1.246 H -2.32141 2.92138 1.41408 C 0.15032 -0.04437 2.29985 H 1.18893 -0.26532 2.16802 H -0.06537 0.09156 3.33903 C -0.4771 -1.12036 1.92758 H -1.03573 -1.52806 2.74404 H 0.16306 -1.87631 1.52307 C -0.386 1.67432 1.18229 H -0.0931 1.60203 0.1557 H 0.15624 2.46753 1.65315 C -1.7799 -0.24803 0.43678 H -1.20588 0.15457 -0.3715 H -2.4078 -1.03051 0.06482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3206 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5236 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.07 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.5397 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1191 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.7143 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.5938 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.6904 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.6859 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.6943 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1635 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.7281 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.6843 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.7415 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.4359 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.4826 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 111.0796 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.9431 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 112.1312 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 123.9253 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 109.9713 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 105.2053 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 106.6166 calculate D2E/DX2 analytically ! ! A10 A(5,8,9) 110.4165 calculate D2E/DX2 analytically ! ! A11 A(5,8,10) 113.8452 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 109.3671 calculate D2E/DX2 analytically ! ! A13 A(3,11,12) 108.7174 calculate D2E/DX2 analytically ! ! A14 A(3,11,13) 110.2249 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 109.4851 calculate D2E/DX2 analytically ! ! A16 A(1,14,15) 109.6915 calculate D2E/DX2 analytically ! ! A17 A(1,14,16) 110.7277 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 109.1093 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.2481 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) 161.5282 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) 162.225 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,11) -17.9987 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 135.8906 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) 15.4131 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) -44.5827 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,16) -165.0603 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) 79.9002 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -160.0893 calculate D2E/DX2 analytically ! ! D11 D(4,3,11,12) -100.3234 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,13) 19.687 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) 118.433 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) -5.0296 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) 1.6587 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) -121.8039 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.614353 0.856152 1.073764 2 1 0 -3.642378 0.754329 1.352502 3 6 0 -1.899012 1.952755 1.246003 4 1 0 -2.321411 2.921377 1.414081 5 6 0 0.150324 -0.044366 2.299846 6 1 0 1.188930 -0.265318 2.168024 7 1 0 -0.065370 0.091560 3.339028 8 6 0 -0.477097 -1.120358 1.927578 9 1 0 -1.035730 -1.528060 2.744039 10 1 0 0.163064 -1.876315 1.523075 11 6 0 -0.386001 1.674322 1.182294 12 1 0 -0.093103 1.602031 0.155705 13 1 0 0.156235 2.467529 1.653147 14 6 0 -1.779899 -0.248028 0.436782 15 1 0 -1.205876 0.154569 -0.371496 16 1 0 -2.407802 -1.030512 0.064819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.320575 2.118229 0.000000 4 H 2.113477 2.538670 1.070000 0.000000 5 C 3.155574 3.989983 3.049402 3.961020 0.000000 6 H 4.113400 5.004628 3.912206 4.800620 1.070000 7 H 3.494759 4.144941 3.347693 4.099147 1.070000 8 C 3.033719 3.723462 3.454042 4.472225 1.300000 9 H 3.311545 3.733670 3.886572 4.818636 1.950738 10 H 3.922027 4.629339 4.357832 5.403919 1.989867 11 C 2.376286 3.388119 1.539736 2.314019 2.119069 12 H 2.784936 3.840349 2.138473 2.879157 2.714262 13 H 3.257051 4.177907 2.157498 2.530190 2.593814 14 C 1.523572 2.304798 2.347866 3.360577 2.690399 15 H 2.136539 3.044409 2.515991 3.476770 3.002486 16 H 2.149449 2.523482 3.248684 4.176769 3.537208 6 7 8 9 10 6 H 0.000000 7 H 1.752678 0.000000 8 C 1.888003 1.905376 0.000000 9 H 2.622103 1.979591 1.070000 0.000000 10 H 2.015855 2.687452 1.070000 1.746179 0.000000 11 C 2.685940 2.694336 2.893784 3.621664 3.608965 12 H 3.029857 3.523612 3.270839 4.169591 3.746227 13 H 2.966481 2.921735 3.653677 4.309937 4.345796 14 C 3.436778 3.387914 2.163498 2.741478 2.757980 15 H 3.515760 3.882359 2.728058 3.544961 3.096431 16 H 4.236211 4.179292 2.684318 3.050960 3.074288 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747452 0.000000 14 C 2.488809 2.519326 3.549988 0.000000 15 H 2.322952 1.900355 3.362188 1.070000 0.000000 16 H 3.557044 3.506619 4.618806 1.070000 1.743392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.294727 -0.797095 -0.413895 2 1 0 1.760014 -1.457811 -1.115223 3 6 0 1.580885 0.486516 -0.294007 4 1 0 2.475895 0.936741 -0.669713 5 6 0 -1.457888 0.737262 -0.251092 6 1 0 -2.209499 1.222339 0.336004 7 1 0 -1.576743 0.995465 -1.282646 8 6 0 -1.716258 -0.533075 -0.153683 9 1 0 -1.938099 -0.943761 -1.116503 10 1 0 -2.513849 -0.761715 0.521946 11 6 0 0.473964 1.261061 0.444636 12 1 0 0.586628 1.101408 1.496643 13 1 0 0.549608 2.307041 0.232259 14 6 0 0.206999 -1.210226 0.569692 15 1 0 0.412996 -0.790665 1.532206 16 1 0 0.158480 -2.275707 0.655116 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2092706 3.1129119 2.3146495 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.8111082202 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 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= 0.714D+00 DiagD=T ESCF= 13.256485 Diff= 0.892D+01 RMSDP= 0.243D+00. It= 2 PL= 0.566D-01 DiagD=T ESCF= 7.336023 Diff=-0.592D+01 RMSDP= 0.666D-02. It= 3 PL= 0.156D-01 DiagD=F ESCF= 6.899684 Diff=-0.436D+00 RMSDP= 0.306D-02. It= 4 PL= 0.202D-02 DiagD=F ESCF= 6.836376 Diff=-0.633D-01 RMSDP= 0.444D-03. It= 5 PL= 0.993D-03 DiagD=F ESCF= 6.852833 Diff= 0.165D-01 RMSDP= 0.247D-03. It= 6 PL= 0.528D-03 DiagD=F ESCF= 6.852489 Diff=-0.345D-03 RMSDP= 0.289D-03. It= 7 PL= 0.672D-04 DiagD=F ESCF= 6.852178 Diff=-0.310D-03 RMSDP= 0.398D-04. It= 8 PL= 0.439D-04 DiagD=F ESCF= 6.852312 Diff= 0.133D-03 RMSDP= 0.260D-04. 3-point extrapolation. It= 9 PL= 0.291D-04 DiagD=F ESCF= 6.852309 Diff=-0.328D-05 RMSDP= 0.508D-04. It= 10 PL= 0.119D-03 DiagD=F ESCF= 6.852306 Diff=-0.285D-05 RMSDP= 0.347D-04. It= 11 PL= 0.403D-04 DiagD=F ESCF= 6.852311 Diff= 0.505D-05 RMSDP= 0.235D-04. It= 12 PL= 0.279D-04 DiagD=F ESCF= 6.852308 Diff=-0.268D-05 RMSDP= 0.467D-04. It= 13 PL= 0.259D-05 DiagD=F ESCF= 6.852302 Diff=-0.640D-05 RMSDP= 0.814D-06. It= 14 PL= 0.146D-05 DiagD=F ESCF= 6.852306 Diff= 0.419D-05 RMSDP= 0.487D-06. It= 15 PL= 0.765D-06 DiagD=F ESCF= 6.852306 Diff=-0.128D-08 RMSDP= 0.610D-06. It= 16 PL= 0.217D-06 DiagD=F ESCF= 6.852306 Diff=-0.135D-08 RMSDP= 0.887D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 14 J= 13 Difference= 1.1313878469D-04 Max difference between analytic and numerical forces: I= 14 Difference= 9.9051543227D-05 Energy= 0.251822533897 NIter= 17. Dipole moment= -0.030117 0.015283 0.035128 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36021 -1.25490 -1.03193 -0.92785 -0.78350 Alpha occ. eigenvalues -- -0.69120 -0.60633 -0.59569 -0.52822 -0.52334 Alpha occ. eigenvalues -- -0.48269 -0.45546 -0.44636 -0.43016 -0.41323 Alpha occ. eigenvalues -- -0.35559 -0.31843 Alpha virt. eigenvalues -- 0.01416 0.03740 0.08814 0.14982 0.15666 Alpha virt. eigenvalues -- 0.16047 0.16735 0.18240 0.18612 0.18763 Alpha virt. eigenvalues -- 0.18908 0.18969 0.19454 0.20320 0.20824 Alpha virt. eigenvalues -- 0.21163 0.22276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.168936 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865527 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.176435 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869063 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.150519 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.923764 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.919389 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167170 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.918808 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.915865 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.129885 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.904015 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.927863 0.000000 0.000000 0.000000 14 C 0.000000 4.132586 0.000000 0.000000 15 H 0.000000 0.000000 0.902984 0.000000 16 H 0.000000 0.000000 0.000000 0.927192 Mulliken atomic charges: 1 1 C -0.168936 2 H 0.134473 3 C -0.176435 4 H 0.130937 5 C -0.150519 6 H 0.076236 7 H 0.080611 8 C -0.167170 9 H 0.081192 10 H 0.084135 11 C -0.129885 12 H 0.095985 13 H 0.072137 14 C -0.132586 15 H 0.097016 16 H 0.072808 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.034463 2 H 0.000000 3 C -0.045498 4 H 0.000000 5 C 0.006327 6 H 0.000000 7 H 0.000000 8 C -0.001842 9 H 0.000000 10 H 0.000000 11 C 0.038237 12 H 0.000000 13 H 0.000000 14 C 0.037239 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.189806 2 H 0.114968 3 C -0.174397 4 H 0.121734 5 C 0.007686 6 H 0.004696 7 H -0.000365 8 C -0.011454 9 H 0.006468 10 H 0.011482 11 C 0.058986 12 H 0.007733 13 H -0.012334 14 C 0.073984 15 H -0.006295 16 H -0.013077 Sum of APT charges= 0.00001 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.074838 2 H 0.000000 3 C -0.052663 4 H 0.000000 5 C 0.012017 6 H 0.000000 7 H 0.000000 8 C 0.006496 9 H 0.000000 10 H 0.000000 11 C 0.054385 12 H 0.000000 13 H 0.000000 14 C 0.054612 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00001 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.033566504 -0.065157377 -0.028270054 2 1 -0.016500725 -0.007918419 -0.002765859 3 6 0.078759526 -0.005099878 0.012175434 4 1 0.002251116 0.016819265 0.012369547 5 6 0.062007885 0.177653181 0.008466640 6 1 0.043485344 0.028807617 -0.010530762 7 1 -0.004085255 0.040649615 0.031091975 8 6 -0.127824485 -0.096575082 -0.101126488 9 1 -0.040196031 -0.020385333 0.007500538 10 1 0.001584368 -0.026231970 -0.032755176 11 6 -0.045516725 0.003809735 0.045210399 12 1 0.016434740 -0.019547609 -0.017912097 13 1 0.016345337 0.011105621 0.019112727 14 6 -0.039394675 -0.008528914 0.066369236 15 1 0.027768455 -0.001635544 -0.010733755 16 1 -0.008685380 -0.027764908 0.001797695 ------------------------------------------------------------------- Cartesian Forces: Max 0.177653181 RMS 0.047356766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.214328702 RMS 0.043127838 Search for a saddle point. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.02822 -0.01882 -0.00067 0.00736 0.01545 Eigenvalues --- 0.01785 0.02638 0.03391 0.03461 0.03759 Eigenvalues --- 0.03861 0.04256 0.04819 0.05362 0.08988 Eigenvalues --- 0.09397 0.09954 0.10252 0.11384 0.12163 Eigenvalues --- 0.13163 0.14794 0.16992 0.18299 0.20287 Eigenvalues --- 0.22359 0.25855 0.30306 0.35518 0.37944 Eigenvalues --- 0.38814 0.39600 0.40171 0.40653 0.41277 Eigenvalues --- 0.41928 0.42645 0.43872 0.45086 0.62782 Eigenvalues --- 0.97703 1.057111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00017 -0.01353 0.02875 0.00062 0.02129 R6 R7 R8 R9 R10 1 -0.00932 0.01215 0.01710 -0.03690 -0.08546 R11 R12 R13 R14 R15 1 -0.06190 -0.11816 0.16930 -0.19834 -0.02101 R16 R17 R18 R19 R20 1 0.01491 -0.29689 -0.12029 -0.14213 0.21743 R21 R22 R23 R24 A1 1 0.01223 0.00347 0.00453 0.01045 0.00222 A2 A3 A4 A5 A6 1 -0.00419 0.00166 0.00032 0.02638 -0.02648 A7 A8 A9 A10 A11 1 -0.01406 0.03505 -0.04735 0.05952 -0.08039 A12 A13 A14 A15 A16 1 -0.00372 -0.05683 0.00064 -0.03443 0.01279 A17 A18 D1 D2 D3 1 -0.01742 -0.02336 0.06542 0.12757 0.10502 D4 D5 D6 D7 D8 1 0.16717 0.05364 0.08552 0.01405 0.04593 D9 D10 D11 D12 D13 1 0.06557 -0.01152 0.12778 0.05069 0.37283 D14 D15 D16 1 0.39090 0.39385 0.41192 RFO step: Lambda0=1.610688309D-02 Lambda=-1.54233729D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.10326808 RMS(Int)= 0.00515357 Iteration 2 RMS(Cart)= 0.00549801 RMS(Int)= 0.00066334 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00066327 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01589 0.00000 0.01165 0.01165 2.03366 R2 2.49552 0.07422 0.00000 0.02072 0.02108 2.51661 R3 2.87913 -0.03920 0.00000 -0.04579 -0.04585 2.83329 R4 2.02201 0.01628 0.00000 0.01173 0.01173 2.03374 R5 2.90968 -0.05640 0.00000 -0.05164 -0.05111 2.85857 R6 2.02201 0.06416 0.00000 0.02579 0.02487 2.04687 R7 2.02201 0.06415 0.00000 0.02456 0.02382 2.04583 R8 2.45664 0.21433 0.00000 0.06027 0.06089 2.51754 R9 4.00446 -0.03022 0.00000 -0.04349 -0.04485 3.95962 R10 5.12921 0.00674 0.00000 -0.00673 -0.00677 5.12244 R11 4.90160 0.01559 0.00000 -0.01240 -0.01287 4.88873 R12 5.08412 0.05252 0.00000 0.06756 0.06590 5.15002 R13 5.07569 -0.03953 0.00000 -0.08008 -0.07868 4.99701 R14 5.09156 -0.04120 0.00000 0.00085 0.00191 5.09347 R15 2.02201 0.03363 0.00000 0.02371 0.02344 2.04545 R16 2.02201 0.03186 0.00000 0.01311 0.01311 2.03512 R17 4.08842 -0.09475 0.00000 -0.03682 -0.03789 4.05053 R18 5.15528 -0.00824 0.00000 -0.01726 -0.01726 5.13802 R19 5.07263 -0.01199 0.00000 -0.00026 0.00127 5.07390 R20 5.18064 0.00124 0.00000 -0.08013 -0.07973 5.10092 R21 2.02201 0.01834 0.00000 0.01732 0.01735 2.03935 R22 2.02201 0.01543 0.00000 0.01999 0.02028 2.04229 R23 2.02201 0.02790 0.00000 0.02379 0.02379 2.04580 R24 2.02201 0.03244 0.00000 0.02009 0.01909 2.04110 A1 2.17182 -0.02571 0.00000 -0.00847 -0.00859 2.16323 A2 2.17263 -0.04264 0.00000 -0.01815 -0.01827 2.15436 A3 1.93870 0.06834 0.00000 0.02669 0.02688 1.96559 A4 2.16322 -0.01691 0.00000 -0.00722 -0.00752 2.15569 A5 1.95706 0.05260 0.00000 0.02292 0.02348 1.98054 A6 2.16290 -0.03570 0.00000 -0.01573 -0.01604 2.14686 A7 1.91936 -0.01798 0.00000 -0.00426 -0.00453 1.91483 A8 1.83618 0.02755 0.00000 0.01908 0.02005 1.85623 A9 1.86081 0.02238 0.00000 0.02819 0.02895 1.88976 A10 1.92713 0.04240 0.00000 0.01107 0.01099 1.93813 A11 1.98697 0.03298 0.00000 0.02744 0.02717 2.01415 A12 1.90882 -0.00999 0.00000 0.00348 0.00302 1.91184 A13 1.89748 0.03434 0.00000 0.03433 0.03402 1.93150 A14 1.92379 0.02344 0.00000 0.00326 0.00266 1.92644 A15 1.91088 0.00181 0.00000 0.01286 0.01233 1.92321 A16 1.91448 0.02173 0.00000 0.00695 0.00691 1.92139 A17 1.93256 0.00289 0.00000 0.01404 0.01510 1.94766 A18 1.90432 -0.00111 0.00000 0.00439 0.00433 1.90865 D1 -0.31849 0.00673 0.00000 -0.00912 -0.00941 -0.32790 D2 2.81920 0.00431 0.00000 -0.01928 -0.01985 2.79935 D3 2.83136 0.00764 0.00000 -0.01672 -0.01695 2.81441 D4 -0.31414 0.00523 0.00000 -0.02689 -0.02739 -0.34153 D5 2.37174 0.00887 0.00000 -0.00622 -0.00614 2.36560 D6 0.26901 -0.00570 0.00000 -0.02516 -0.02610 0.24291 D7 -0.77812 0.00805 0.00000 0.00145 0.00142 -0.77670 D8 -2.88085 -0.00652 0.00000 -0.01749 -0.01855 -2.89939 D9 1.39452 -0.01718 0.00000 -0.04244 -0.04251 1.35201 D10 -2.79409 0.02054 0.00000 -0.00340 -0.00340 -2.79749 D11 -1.75097 -0.01955 0.00000 -0.05258 -0.05287 -1.80385 D12 0.34360 0.01817 0.00000 -0.01354 -0.01376 0.32984 D13 2.06705 0.02350 0.00000 -0.07710 -0.07579 1.99125 D14 -0.08778 -0.02056 0.00000 -0.11053 -0.10983 -0.19762 D15 0.02895 0.02080 0.00000 -0.09407 -0.09449 -0.06554 D16 -2.12588 -0.02327 0.00000 -0.12750 -0.12853 -2.25441 Item Value Threshold Converged? Maximum Force 0.214329 0.000450 NO RMS Force 0.043128 0.000300 NO Maximum Displacement 0.304456 0.001800 NO RMS Displacement 0.102184 0.001200 NO Predicted change in Energy=-4.322805D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.568564 0.827412 1.107663 2 1 0 -3.588964 0.737052 1.437437 3 6 0 -1.833383 1.927695 1.257305 4 1 0 -2.252133 2.901094 1.445370 5 6 0 0.095608 0.008075 2.345907 6 1 0 1.165708 -0.157276 2.318056 7 1 0 -0.226481 0.143000 3.370644 8 6 0 -0.468038 -1.102831 1.873667 9 1 0 -1.037251 -1.607509 2.643666 10 1 0 0.206704 -1.801357 1.408286 11 6 0 -0.345105 1.676274 1.157073 12 1 0 -0.047391 1.557848 0.126553 13 1 0 0.205045 2.486824 1.613504 14 6 0 -1.819020 -0.278920 0.427849 15 1 0 -1.273598 0.109443 -0.422852 16 1 0 -2.482614 -1.065153 0.099059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076165 0.000000 3 C 1.331730 2.128883 0.000000 4 H 2.124695 2.543670 1.076209 0.000000 5 C 3.049979 3.864297 2.931041 3.833068 0.000000 6 H 4.047154 4.917542 3.803531 4.668709 1.083158 7 H 3.327891 3.923835 3.198980 3.926452 1.082604 8 C 2.953780 3.649061 3.380556 4.404299 1.332224 9 H 3.260839 3.669223 3.879883 4.820721 1.995530 10 H 3.834438 4.566340 4.253302 5.306628 2.040961 11 C 2.380500 3.388712 1.512690 2.284745 2.095338 12 H 2.802218 3.864564 2.145962 2.899047 2.710678 13 H 3.271457 4.181771 2.143523 2.497522 2.587003 14 C 1.499311 2.276877 2.357404 3.366813 2.725273 15 H 2.129528 3.035702 2.538174 3.498729 3.090474 16 H 2.146270 2.502640 3.274168 4.194853 3.584323 6 7 8 9 10 6 H 0.000000 7 H 1.770960 0.000000 8 C 1.939248 1.962495 0.000000 9 H 2.657485 2.061583 1.082405 0.000000 10 H 2.109591 2.796252 1.076937 1.763850 0.000000 11 C 2.644304 2.695348 2.872638 3.670458 3.530087 12 H 3.035777 3.543726 3.210696 4.163552 3.604395 13 H 2.900091 2.960957 3.661468 4.400920 4.293089 14 C 3.535008 3.372572 2.143449 2.699288 2.717099 15 H 3.678849 3.935504 2.718922 3.522402 3.032411 16 H 4.365598 4.153678 2.684990 2.976281 3.080341 11 12 13 14 15 11 C 0.000000 12 H 1.079179 0.000000 13 H 1.080734 1.771368 0.000000 14 C 2.554795 2.569662 3.626563 0.000000 15 H 2.411062 1.975679 3.461946 1.082591 0.000000 16 H 3.633698 3.579274 4.704636 1.080103 1.764592 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.224200 0.797969 -0.441274 2 1 0 -1.660600 1.430621 -1.194559 3 6 0 -1.531446 -0.487865 -0.280845 4 1 0 -2.426460 -0.938395 -0.673525 5 6 0 1.385401 -0.774907 -0.305560 6 1 0 2.138550 -1.357562 0.210688 7 1 0 1.437768 -0.970661 -1.369031 8 6 0 1.695146 0.504485 -0.100533 9 1 0 1.978064 0.989089 -1.026123 10 1 0 2.451277 0.682958 0.645260 11 6 0 -0.489029 -1.264561 0.492681 12 1 0 -0.569948 -1.062305 1.549645 13 1 0 -0.594118 -2.323935 0.306484 14 6 0 -0.199010 1.273197 0.544160 15 1 0 -0.438834 0.908964 1.535029 16 1 0 -0.136872 2.351322 0.564354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9988554 3.2659441 2.3745885 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.8524531737 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.746D+00 DiagD=T ESCF= 103.256122 Diff= 0.989D+02 RMSDP= 0.243D+00. It= 2 PL= 0.105D+00 DiagD=T ESCF= 27.089950 Diff=-0.762D+02 RMSDP= 0.527D-01. It= 3 PL= 0.763D-01 DiagD=T ESCF= 9.594388 Diff=-0.175D+02 RMSDP= 0.514D-01. It= 4 PL= 0.108D-01 DiagD=F ESCF= -0.720516 Diff=-0.103D+02 RMSDP= 0.102D-01. It= 5 PL= 0.847D-02 DiagD=F ESCF= 5.767884 Diff= 0.649D+01 RMSDP= 0.354D-02. It= 6 PL= 0.390D-02 DiagD=F ESCF= 5.688884 Diff=-0.790D-01 RMSDP= 0.220D-02. It= 7 PL= 0.587D-03 DiagD=F ESCF= 5.667396 Diff=-0.215D-01 RMSDP= 0.167D-03. It= 8 PL= 0.163D-03 DiagD=F ESCF= 5.676463 Diff= 0.907D-02 RMSDP= 0.835D-04. It= 9 PL= 0.767D-04 DiagD=F ESCF= 5.676423 Diff=-0.398D-04 RMSDP= 0.743D-04. It= 10 PL= 0.214D-04 DiagD=F ESCF= 5.676402 Diff=-0.206D-04 RMSDP= 0.147D-04. It= 11 PL= 0.132D-04 DiagD=F ESCF= 5.676410 Diff= 0.743D-05 RMSDP= 0.901D-05. It= 12 PL= 0.835D-05 DiagD=F ESCF= 5.676409 Diff=-0.394D-06 RMSDP= 0.161D-04. It= 13 PL= 0.150D-05 DiagD=F ESCF= 5.676409 Diff=-0.778D-06 RMSDP= 0.934D-06. It= 14 PL= 0.603D-06 DiagD=F ESCF= 5.676409 Diff= 0.480D-06 RMSDP= 0.326D-06. It= 15 PL= 0.266D-06 DiagD=F ESCF= 5.676409 Diff=-0.559D-09 RMSDP= 0.356D-06. It= 16 PL= 0.111D-06 DiagD=F ESCF= 5.676409 Diff=-0.461D-09 RMSDP= 0.723D-07. Energy= 0.208608277676 NIter= 17. Dipole moment= 0.045708 -0.022006 0.028659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025537583 -0.045740351 -0.025794966 2 1 -0.013154553 -0.005339355 -0.002372202 3 6 0.058905610 -0.008350595 0.007992399 4 1 0.002105507 0.012417964 0.011898148 5 6 0.043122196 0.134828166 0.003408474 6 1 0.029348275 0.025929446 -0.005299351 7 1 -0.007259679 0.033412301 0.017658945 8 6 -0.098443036 -0.065186556 -0.089692956 9 1 -0.029585198 -0.015234826 0.000019780 10 1 0.002192258 -0.015643335 -0.027677100 11 6 -0.037615615 -0.002532503 0.046850579 12 1 0.013071656 -0.019875752 -0.010095813 13 1 0.013486936 0.005986458 0.013638178 14 6 -0.020457819 -0.008981881 0.060069061 15 1 0.022404655 -0.004060787 -0.005055712 16 1 -0.003658777 -0.021628391 0.004452535 ------------------------------------------------------------------- Cartesian Forces: Max 0.134828166 RMS 0.036674670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.151508102 RMS 0.031985332 Search for a saddle point. Step number 2 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02183 -0.01527 -0.00067 0.00739 0.01561 Eigenvalues --- 0.01763 0.02669 0.03397 0.03464 0.03791 Eigenvalues --- 0.03859 0.04225 0.04813 0.05376 0.08896 Eigenvalues --- 0.09393 0.09962 0.10230 0.11385 0.12199 Eigenvalues --- 0.13145 0.14786 0.17009 0.18283 0.20291 Eigenvalues --- 0.22295 0.25775 0.30456 0.35516 0.37921 Eigenvalues --- 0.38779 0.39593 0.40137 0.40633 0.41269 Eigenvalues --- 0.41902 0.42627 0.43863 0.45076 0.62572 Eigenvalues --- 0.97248 1.050451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00164 0.02934 -0.06651 0.00091 -0.05377 R6 R7 R8 R9 R10 1 -0.01356 -0.02587 -0.02945 0.26554 0.19512 R11 R12 R13 R14 R15 1 0.20086 0.17744 0.05296 0.28858 0.00224 R16 R17 R18 R19 R20 1 -0.01501 0.47705 0.25036 0.28065 0.04712 R21 R22 R23 R24 A1 1 -0.01550 -0.00716 -0.01246 -0.02530 -0.01700 A2 A3 A4 A5 A6 1 0.00647 0.01054 -0.01494 -0.01499 0.02908 A7 A8 A9 A10 A11 1 0.05555 0.00586 0.05409 -0.01228 0.07819 A12 A13 A14 A15 A16 1 0.04544 0.07562 0.03613 0.04376 0.03471 A17 A18 D1 D2 D3 1 0.05034 0.04478 -0.04327 -0.10776 -0.05099 D4 D5 D6 D7 D8 1 -0.11548 0.03706 -0.07759 0.04472 -0.06992 D9 D10 D11 D12 D13 1 -0.09131 0.03985 -0.15584 -0.02468 -0.12893 D14 D15 D16 1 -0.24406 -0.22432 -0.33946 RFO step: Lambda0=3.425996199D-02 Lambda=-1.00683776D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.310 Iteration 1 RMS(Cart)= 0.08383887 RMS(Int)= 0.00362057 Iteration 2 RMS(Cart)= 0.00433946 RMS(Int)= 0.00066338 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00066334 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00066334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03366 0.01219 0.00000 0.00967 0.00967 2.04333 R2 2.51661 0.05157 0.00000 0.02013 0.02047 2.53707 R3 2.83329 -0.02938 0.00000 -0.05045 -0.05045 2.78284 R4 2.03374 0.01249 0.00000 0.00968 0.00968 2.04342 R5 2.85857 -0.04304 0.00000 -0.05351 -0.05310 2.80547 R6 2.04687 0.04741 0.00000 0.01198 0.01122 2.05809 R7 2.04583 0.04820 0.00000 0.01218 0.01162 2.05744 R8 2.51754 0.15151 0.00000 0.03338 0.03381 2.55134 R9 3.95962 -0.02406 0.00000 0.04089 0.03971 3.99933 R10 5.12244 -0.00057 0.00000 0.02497 0.02487 5.14731 R11 4.88873 0.00670 0.00000 0.03553 0.03519 4.92392 R12 5.15002 0.04290 0.00000 0.09619 0.09497 5.24498 R13 4.99701 -0.03375 0.00000 -0.01979 -0.01859 4.97842 R14 5.09347 -0.03628 0.00000 0.04482 0.04563 5.13910 R15 2.04545 0.02470 0.00000 0.01350 0.01321 2.05866 R16 2.03512 0.02348 0.00000 0.00759 0.00759 2.04270 R17 4.05053 -0.07582 0.00000 0.06160 0.06057 4.11110 R18 5.13802 -0.01256 0.00000 0.02568 0.02576 5.16378 R19 5.07390 -0.01614 0.00000 0.05332 0.05446 5.12836 R20 5.10092 -0.00307 0.00000 -0.01513 -0.01467 5.08624 R21 2.03935 0.01583 0.00000 0.01209 0.01216 2.05151 R22 2.04229 0.01296 0.00000 0.01346 0.01367 2.05596 R23 2.04580 0.02227 0.00000 0.01530 0.01524 2.06104 R24 2.04110 0.02716 0.00000 0.01082 0.01008 2.05118 A1 2.16323 -0.01916 0.00000 -0.01241 -0.01254 2.15070 A2 2.15436 -0.03174 0.00000 -0.01241 -0.01254 2.14183 A3 1.96559 0.05090 0.00000 0.02482 0.02507 1.99066 A4 2.15569 -0.01271 0.00000 -0.01104 -0.01133 2.14436 A5 1.98054 0.03978 0.00000 0.01894 0.01941 1.99995 A6 2.14686 -0.02708 0.00000 -0.00812 -0.00842 2.13844 A7 1.91483 -0.01408 0.00000 0.01415 0.01328 1.92812 A8 1.85623 0.02073 0.00000 0.02628 0.02674 1.88297 A9 1.88976 0.01536 0.00000 0.02981 0.03006 1.91981 A10 1.93813 0.03113 0.00000 0.01670 0.01624 1.95437 A11 2.01415 0.02229 0.00000 0.02654 0.02587 2.04002 A12 1.91184 -0.00748 0.00000 0.02127 0.02023 1.93207 A13 1.93150 0.02459 0.00000 0.04003 0.03919 1.97069 A14 1.92644 0.01657 0.00000 0.01720 0.01620 1.94265 A15 1.92321 0.00035 0.00000 0.01798 0.01666 1.93986 A16 1.92139 0.01581 0.00000 0.01957 0.01919 1.94058 A17 1.94766 0.00076 0.00000 0.02503 0.02539 1.97305 A18 1.90865 -0.00159 0.00000 0.01375 0.01301 1.92166 D1 -0.32790 0.00606 0.00000 -0.00556 -0.00579 -0.33368 D2 2.79935 0.00540 0.00000 -0.02211 -0.02248 2.77687 D3 2.81441 0.00686 0.00000 -0.00247 -0.00261 2.81180 D4 -0.34153 0.00619 0.00000 -0.01901 -0.01930 -0.36083 D5 2.36560 0.00664 0.00000 0.01865 0.01903 2.38463 D6 0.24291 -0.00276 0.00000 -0.02916 -0.03013 0.21277 D7 -0.77670 0.00585 0.00000 0.01557 0.01586 -0.76083 D8 -2.89939 -0.00355 0.00000 -0.03223 -0.03330 -2.93269 D9 1.35201 -0.01528 0.00000 -0.06116 -0.06150 1.29050 D10 -2.79749 0.01310 0.00000 0.00040 0.00074 -2.79674 D11 -1.80385 -0.01581 0.00000 -0.07764 -0.07816 -1.88201 D12 0.32984 0.01256 0.00000 -0.01608 -0.01591 0.31393 D13 1.99125 0.01715 0.00000 -0.03300 -0.03133 1.95992 D14 -0.19762 -0.01729 0.00000 -0.09797 -0.09733 -0.29495 D15 -0.06554 0.01487 0.00000 -0.07852 -0.07883 -0.14438 D16 -2.25441 -0.01957 0.00000 -0.14348 -0.14483 -2.39924 Item Value Threshold Converged? Maximum Force 0.151508 0.000450 NO RMS Force 0.031985 0.000300 NO Maximum Displacement 0.259361 0.001800 NO RMS Displacement 0.085204 0.001200 NO Predicted change in Energy=-1.795724D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538779 0.814739 1.123247 2 1 0 -3.549198 0.738846 1.500691 3 6 0 -1.783925 1.916767 1.258150 4 1 0 -2.201040 2.891013 1.472959 5 6 0 0.054398 0.030224 2.394505 6 1 0 1.137803 -0.067814 2.446957 7 1 0 -0.363729 0.172320 3.389672 8 6 0 -0.438039 -1.099857 1.843842 9 1 0 -1.017901 -1.682572 2.558677 10 1 0 0.262045 -1.731135 1.314857 11 6 0 -0.323240 1.684538 1.129756 12 1 0 -0.012301 1.504775 0.105278 13 1 0 0.246869 2.496527 1.576213 14 6 0 -1.867536 -0.289995 0.417847 15 1 0 -1.328543 0.071699 -0.458618 16 1 0 -2.546363 -1.088404 0.135158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081281 0.000000 3 C 1.342561 2.136004 0.000000 4 H 2.132435 2.539708 1.081334 0.000000 5 C 2.992678 3.779808 2.868759 3.757706 0.000000 6 H 4.006040 4.849133 3.726703 4.566311 1.089095 7 H 3.206278 3.746520 3.098941 3.800104 1.088751 8 C 2.932241 3.630136 3.354767 4.378671 1.350114 9 H 3.257313 3.659244 3.902999 4.847296 2.027424 10 H 3.789829 4.545428 4.182870 5.239851 2.076330 11 C 2.380169 3.382118 1.484592 2.258207 2.116354 12 H 2.809893 3.878590 2.153486 2.929639 2.723841 13 H 3.285335 4.183930 2.135746 2.481641 2.605627 14 C 1.472615 2.249233 2.362816 3.367981 2.775526 15 H 2.125811 3.035668 2.561043 3.527147 3.170892 16 H 2.144371 2.491826 3.297495 4.212447 3.622145 6 7 8 9 10 6 H 0.000000 7 H 1.789127 0.000000 8 C 1.977912 2.003383 0.000000 9 H 2.695734 2.135209 1.089396 0.000000 10 H 2.194365 2.884370 1.080952 1.785415 0.000000 11 C 2.634464 2.719497 2.876795 3.723143 3.470395 12 H 3.046184 3.561767 3.160374 4.146031 3.465467 13 H 2.850930 3.010549 3.670790 4.475460 4.235760 14 C 3.633003 3.362575 2.175499 2.691524 2.723348 15 H 3.813750 3.968668 2.732556 3.504002 2.987540 16 H 4.467561 4.116452 2.713810 2.926205 3.113190 11 12 13 14 15 11 C 0.000000 12 H 1.085612 0.000000 13 H 1.087968 1.792872 0.000000 14 C 2.605848 2.600153 3.684729 0.000000 15 H 2.476856 2.025877 3.535852 1.090654 0.000000 16 H 3.690624 3.625871 4.767653 1.085438 1.783674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.183205 0.792911 -0.459747 2 1 0 -1.595799 1.391727 -1.259968 3 6 0 -1.499086 -0.497914 -0.268800 4 1 0 -2.385903 -0.953164 -0.687830 5 6 0 1.353363 -0.791559 -0.352966 6 1 0 2.082363 -1.457261 0.106957 7 1 0 1.340358 -0.928935 -1.432938 8 6 0 1.703519 0.477418 -0.053145 9 1 0 2.030776 1.028941 -0.933776 10 1 0 2.399478 0.612645 0.762828 11 6 0 -0.510535 -1.263997 0.531137 12 1 0 -0.543151 -1.020873 1.588672 13 1 0 -0.617246 -2.334830 0.371127 14 6 0 -0.217380 1.325266 0.516150 15 1 0 -0.461742 1.002485 1.528882 16 1 0 -0.129184 2.406519 0.480272 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8530544 3.3253651 2.3917016 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.6291394428 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.706D+00 DiagD=T ESCF= 11.171422 Diff= 0.684D+01 RMSDP= 0.243D+00. It= 2 PL= 0.528D-01 DiagD=T ESCF= 5.620489 Diff=-0.555D+01 RMSDP= 0.619D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 5.229572 Diff=-0.391D+00 RMSDP= 0.286D-02. It= 4 PL= 0.182D-02 DiagD=F ESCF= 5.172255 Diff=-0.573D-01 RMSDP= 0.420D-03. It= 5 PL= 0.802D-03 DiagD=F ESCF= 5.187303 Diff= 0.150D-01 RMSDP= 0.250D-03. It= 6 PL= 0.452D-03 DiagD=F ESCF= 5.186956 Diff=-0.346D-03 RMSDP= 0.306D-03. It= 7 PL= 0.149D-03 DiagD=F ESCF= 5.186609 Diff=-0.348D-03 RMSDP= 0.613D-04. It= 8 PL= 0.960D-04 DiagD=F ESCF= 5.186732 Diff= 0.123D-03 RMSDP= 0.436D-04. 3-point extrapolation. It= 9 PL= 0.633D-04 DiagD=F ESCF= 5.186723 Diff=-0.926D-05 RMSDP= 0.903D-04. It= 10 PL= 0.239D-03 DiagD=F ESCF= 5.186716 Diff=-0.674D-05 RMSDP= 0.561D-04. It= 11 PL= 0.802D-04 DiagD=F ESCF= 5.186728 Diff= 0.123D-04 RMSDP= 0.389D-04. It= 12 PL= 0.534D-04 DiagD=F ESCF= 5.186721 Diff=-0.738D-05 RMSDP= 0.852D-04. It= 13 PL= 0.292D-05 DiagD=F ESCF= 5.186700 Diff=-0.212D-04 RMSDP= 0.200D-05. It= 14 PL= 0.220D-05 DiagD=F ESCF= 5.186714 Diff= 0.140D-04 RMSDP= 0.166D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 5.186714 Diff=-0.135D-07 RMSDP= 0.294D-05. It= 16 PL= 0.504D-06 DiagD=F ESCF= 5.186714 Diff=-0.271D-07 RMSDP= 0.275D-06. It= 17 PL= 0.307D-06 DiagD=F ESCF= 5.186714 Diff= 0.147D-07 RMSDP= 0.201D-06. 3-point extrapolation. It= 18 PL= 0.199D-06 DiagD=F ESCF= 5.186714 Diff=-0.191D-09 RMSDP= 0.370D-06. It= 19 PL= 0.729D-06 DiagD=F ESCF= 5.186714 Diff=-0.203D-09 RMSDP= 0.273D-06. It= 20 PL= 0.266D-06 DiagD=F ESCF= 5.186714 Diff= 0.354D-09 RMSDP= 0.189D-06. It= 21 PL= 0.177D-06 DiagD=F ESCF= 5.186714 Diff=-0.175D-09 RMSDP= 0.405D-06. It= 22 PL= 0.366D-07 DiagD=F ESCF= 5.186714 Diff=-0.479D-09 RMSDP= 0.179D-07. Energy= 0.190611956968 NIter= 23. Dipole moment= 0.066765 -0.027245 0.025895 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.017790299 -0.032571505 -0.023682147 2 1 -0.010565817 -0.003509262 -0.001676126 3 6 0.043890756 -0.008804844 0.005791592 4 1 0.002044347 0.009027768 0.012004728 5 6 0.031815143 0.100696565 0.000186017 6 1 0.020798342 0.023831264 -0.003560822 7 1 -0.008294375 0.028387427 0.009589626 8 6 -0.076571887 -0.046226835 -0.073627830 9 1 -0.022840435 -0.011382816 -0.004479515 10 1 0.001679122 -0.008988745 -0.023338593 11 6 -0.029570000 -0.001725679 0.043574565 12 1 0.010342843 -0.019571807 -0.003885642 13 1 0.010972837 0.002679620 0.009458155 14 6 -0.009596332 -0.008424134 0.048923956 15 1 0.018722940 -0.005763002 -0.000981250 16 1 -0.000617785 -0.017654016 0.005703288 ------------------------------------------------------------------- Cartesian Forces: Max 0.100696565 RMS 0.028493099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.110421390 RMS 0.024593854 Search for a saddle point. Step number 3 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.02157 -0.00666 -0.00062 0.00754 0.01568 Eigenvalues --- 0.01756 0.02686 0.03396 0.03473 0.03760 Eigenvalues --- 0.03854 0.04194 0.04797 0.05386 0.08800 Eigenvalues --- 0.09383 0.09956 0.10195 0.11330 0.12213 Eigenvalues --- 0.13100 0.14763 0.16937 0.18250 0.20276 Eigenvalues --- 0.22138 0.25514 0.30634 0.35512 0.37884 Eigenvalues --- 0.38716 0.39541 0.40081 0.40597 0.41242 Eigenvalues --- 0.41846 0.42593 0.43846 0.45049 0.62218 Eigenvalues --- 0.96805 1.042801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00311 0.03371 -0.07773 0.00263 -0.06769 R6 R7 R8 R9 R10 1 -0.02002 -0.02230 -0.04037 0.37009 0.21730 R11 R12 R13 R14 R15 1 0.24938 0.19992 0.16915 0.27042 -0.01069 R16 R17 R18 R19 R20 1 -0.01035 0.48687 0.27182 0.29105 0.19652 R21 R22 R23 R24 A1 1 -0.01392 -0.00959 -0.01638 -0.01994 -0.02554 A2 A3 A4 A5 A6 1 0.00617 0.01929 -0.02210 -0.00021 0.02093 A7 A8 A9 A10 A11 1 0.06843 0.03495 0.04158 0.02918 0.05424 A12 A13 A14 A15 A16 1 0.06048 0.07202 0.05155 0.04126 0.06337 A17 A18 D1 D2 D3 1 0.05366 0.04696 -0.01201 -0.06078 0.01078 D4 D5 D6 D7 D8 1 -0.03799 0.10418 -0.04856 0.08144 -0.07129 D9 D10 D11 D12 D13 1 -0.10873 0.04456 -0.15817 -0.00487 0.09253 D14 D15 D16 1 -0.07509 -0.03668 -0.20429 RFO step: Lambda0=3.067167449D-02 Lambda=-7.25502920D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.313 Iteration 1 RMS(Cart)= 0.03919001 RMS(Int)= 0.00131099 Iteration 2 RMS(Cart)= 0.00136764 RMS(Int)= 0.00065127 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00065127 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04333 0.00953 0.00000 0.00911 0.00911 2.05244 R2 2.53707 0.03844 0.00000 0.01905 0.01902 2.55609 R3 2.78284 -0.02063 0.00000 -0.05036 -0.05038 2.73246 R4 2.04342 0.00973 0.00000 0.00923 0.00923 2.05265 R5 2.80547 -0.03158 0.00000 -0.05496 -0.05503 2.75044 R6 2.05809 0.03683 0.00000 0.00669 0.00680 2.06490 R7 2.05744 0.03785 0.00000 0.01098 0.01093 2.06837 R8 2.55134 0.11042 0.00000 0.01707 0.01701 2.56835 R9 3.99933 -0.01820 0.00000 0.08989 0.09004 4.08937 R10 5.14731 -0.00442 0.00000 0.02318 0.02284 5.17015 R11 4.92392 0.00282 0.00000 0.05559 0.05568 4.97961 R12 5.24498 0.03579 0.00000 0.11158 0.11179 5.35677 R13 4.97842 -0.02903 0.00000 0.02612 0.02593 5.00435 R14 5.13910 -0.03204 0.00000 0.03259 0.03268 5.17178 R15 2.05866 0.01823 0.00000 0.00492 0.00507 2.06374 R16 2.04270 0.01776 0.00000 0.00754 0.00754 2.05025 R17 4.11110 -0.06090 0.00000 0.07507 0.07524 4.18634 R18 5.16378 -0.01394 0.00000 0.02547 0.02581 5.18960 R19 5.12836 -0.01672 0.00000 0.05362 0.05337 5.18173 R20 5.08624 -0.00464 0.00000 0.04284 0.04259 5.12883 R21 2.05151 0.01295 0.00000 0.01063 0.01086 2.06237 R22 2.05596 0.00989 0.00000 0.00893 0.00887 2.06483 R23 2.06104 0.01730 0.00000 0.00964 0.00942 2.07046 R24 2.05118 0.02270 0.00000 0.01228 0.01244 2.06362 A1 2.15070 -0.01519 0.00000 -0.01637 -0.01646 2.13424 A2 2.14183 -0.02441 0.00000 -0.01031 -0.01042 2.13141 A3 1.99066 0.03959 0.00000 0.02661 0.02661 2.01727 A4 2.14436 -0.01013 0.00000 -0.01409 -0.01413 2.13023 A5 1.99995 0.03138 0.00000 0.02326 0.02328 2.02323 A6 2.13844 -0.02124 0.00000 -0.00946 -0.00949 2.12895 A7 1.92812 -0.01157 0.00000 0.02280 0.02139 1.94951 A8 1.88297 0.01666 0.00000 0.03764 0.03672 1.91969 A9 1.91981 0.01076 0.00000 0.02208 0.02138 1.94119 A10 1.95437 0.02419 0.00000 0.03362 0.03227 1.98664 A11 2.04002 0.01515 0.00000 0.01251 0.01134 2.05136 A12 1.93207 -0.00638 0.00000 0.03128 0.02963 1.96170 A13 1.97069 0.01804 0.00000 0.03701 0.03563 2.00632 A14 1.94265 0.01284 0.00000 0.02660 0.02547 1.96812 A15 1.93986 -0.00105 0.00000 0.01803 0.01625 1.95612 A16 1.94058 0.01247 0.00000 0.03266 0.03195 1.97254 A17 1.97305 -0.00016 0.00000 0.02536 0.02429 1.99734 A18 1.92166 -0.00189 0.00000 0.01648 0.01505 1.93671 D1 -0.33368 0.00554 0.00000 0.01087 0.01106 -0.32263 D2 2.77687 0.00551 0.00000 0.00015 0.00045 2.77732 D3 2.81180 0.00687 0.00000 0.03146 0.03165 2.84345 D4 -0.36083 0.00685 0.00000 0.02074 0.02104 -0.33979 D5 2.38463 0.00568 0.00000 0.04896 0.04974 2.43437 D6 0.21277 -0.00144 0.00000 -0.01775 -0.01805 0.19473 D7 -0.76083 0.00438 0.00000 0.02848 0.02917 -0.73166 D8 -2.93269 -0.00274 0.00000 -0.03824 -0.03862 -2.97131 D9 1.29050 -0.01410 0.00000 -0.07986 -0.08029 1.21021 D10 -2.79674 0.00898 0.00000 -0.00525 -0.00462 -2.80136 D11 -1.88201 -0.01390 0.00000 -0.09063 -0.09098 -1.97299 D12 0.31393 0.00917 0.00000 -0.01603 -0.01531 0.29862 D13 1.95992 0.01404 0.00000 0.05837 0.05923 2.01915 D14 -0.29495 -0.01459 0.00000 -0.03202 -0.03203 -0.32697 D15 -0.14438 0.01156 0.00000 -0.00548 -0.00565 -0.15003 D16 -2.39924 -0.01707 0.00000 -0.09587 -0.09690 -2.49615 Item Value Threshold Converged? Maximum Force 0.110421 0.000450 NO RMS Force 0.024594 0.000300 NO Maximum Displacement 0.105884 0.001800 NO RMS Displacement 0.039311 0.001200 NO Predicted change in Energy=-1.135397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.523675 0.796819 1.099430 2 1 0 -3.533444 0.721314 1.492224 3 6 0 -1.765191 1.904520 1.264635 4 1 0 -2.198008 2.865748 1.526506 5 6 0 0.070221 0.028315 2.413969 6 1 0 1.160845 -0.036378 2.432354 7 1 0 -0.340861 0.216488 3.410766 8 6 0 -0.453213 -1.102520 1.871368 9 1 0 -1.058441 -1.686756 2.567795 10 1 0 0.206014 -1.724100 1.274574 11 6 0 -0.328555 1.718841 1.123234 12 1 0 0.009882 1.500760 0.108854 13 1 0 0.249194 2.523183 1.584918 14 6 0 -1.890327 -0.293755 0.392104 15 1 0 -1.309298 0.038302 -0.475405 16 1 0 -2.564623 -1.109110 0.121864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086104 0.000000 3 C 1.352624 2.139741 0.000000 4 H 2.137503 2.526491 1.086216 0.000000 5 C 3.007808 3.783684 2.865284 3.739449 0.000000 6 H 4.005820 4.847091 3.700316 4.530429 1.092696 7 H 3.231678 3.758755 3.079618 3.744063 1.094533 8 C 2.913793 3.599715 3.336420 4.348608 1.359113 9 H 3.235916 3.616807 3.885226 4.807097 2.058885 10 H 3.719800 4.473362 4.129483 5.187436 2.094664 11 C 2.381017 3.376762 1.455470 2.229995 2.164001 12 H 2.809926 3.882835 2.156325 2.957652 2.735926 13 H 3.302247 4.190904 2.131449 2.471753 2.635094 14 C 1.445957 2.222716 2.368413 3.371052 2.834681 15 H 2.128419 3.047113 2.591978 3.576577 3.201821 16 H 2.142400 2.483335 3.320690 4.231657 3.672858 6 7 8 9 10 6 H 0.000000 7 H 1.810070 0.000000 8 C 2.014087 2.030309 0.000000 9 H 2.768993 2.201786 1.092082 0.000000 10 H 2.258442 2.937392 1.084944 1.809049 0.000000 11 C 2.648189 2.736790 2.921527 3.770620 3.487479 12 H 3.014326 3.560196 3.177731 4.165088 3.434689 13 H 2.846156 3.000454 3.704207 4.516585 4.258824 14 C 3.679472 3.431256 2.215315 2.714059 2.686873 15 H 3.816051 4.008984 2.746216 3.507110 2.909408 16 H 4.513118 4.185595 2.742054 2.929989 3.063231 11 12 13 14 15 11 C 0.000000 12 H 1.091360 0.000000 13 H 1.092663 1.811459 0.000000 14 C 2.650325 2.628937 3.733028 0.000000 15 H 2.518276 2.054356 3.584475 1.095641 0.000000 16 H 3.741664 3.666015 4.821996 1.092021 1.802534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.165034 0.796324 -0.455993 2 1 0 -1.561786 1.380736 -1.281022 3 6 0 -1.472757 -0.509260 -0.281782 4 1 0 -2.335886 -0.966462 -0.757009 5 6 0 1.376403 -0.807923 -0.335993 6 1 0 2.067800 -1.484041 0.172750 7 1 0 1.349899 -0.992555 -1.414516 8 6 0 1.705435 0.482773 -0.065754 9 1 0 2.023958 1.049804 -0.943057 10 1 0 2.334703 0.669627 0.798081 11 6 0 -0.546974 -1.277319 0.537611 12 1 0 -0.547286 -1.018990 1.597956 13 1 0 -0.634199 -2.354641 0.377355 14 6 0 -0.247156 1.355859 0.511071 15 1 0 -0.455858 1.032421 1.536868 16 1 0 -0.140853 2.441379 0.457638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7270602 3.3364989 2.3701381 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.1911436836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.704D+00 DiagD=T ESCF= 10.781115 Diff= 0.644D+01 RMSDP= 0.243D+00. It= 2 PL= 0.521D-01 DiagD=T ESCF= 5.299577 Diff=-0.548D+01 RMSDP= 0.619D-02. It= 3 PL= 0.141D-01 DiagD=F ESCF= 4.913682 Diff=-0.386D+00 RMSDP= 0.304D-02. It= 4 PL= 0.178D-02 DiagD=F ESCF= 4.853254 Diff=-0.604D-01 RMSDP= 0.727D-03. It= 5 PL= 0.112D-02 DiagD=F ESCF= 4.866819 Diff= 0.136D-01 RMSDP= 0.516D-03. 3-point extrapolation. It= 6 PL= 0.722D-03 DiagD=F ESCF= 4.865500 Diff=-0.132D-02 RMSDP= 0.786D-03. It= 7 PL= 0.265D-02 DiagD=F ESCF= 4.862571 Diff=-0.293D-02 RMSDP= 0.778D-03. It= 8 PL= 0.106D-02 DiagD=F ESCF= 4.867350 Diff= 0.478D-02 RMSDP= 0.560D-03. It= 9 PL= 0.723D-03 DiagD=F ESCF= 4.865817 Diff=-0.153D-02 RMSDP= 0.100D-02. It= 10 PL= 0.195D-03 DiagD=F ESCF= 4.862591 Diff=-0.323D-02 RMSDP= 0.151D-03. It= 11 PL= 0.142D-03 DiagD=F ESCF= 4.864127 Diff= 0.154D-02 RMSDP= 0.116D-03. 3-point extrapolation. It= 12 PL= 0.106D-03 DiagD=F ESCF= 4.864062 Diff=-0.653D-04 RMSDP= 0.279D-03. It= 13 PL= 0.414D-03 DiagD=F ESCF= 4.864029 Diff=-0.331D-04 RMSDP= 0.139D-03. It= 14 PL= 0.125D-03 DiagD=F ESCF= 4.864093 Diff= 0.645D-04 RMSDP= 0.102D-03. It= 15 PL= 0.920D-04 DiagD=F ESCF= 4.864043 Diff=-0.502D-04 RMSDP= 0.276D-03. It= 16 PL= 0.820D-05 DiagD=F ESCF= 4.863828 Diff=-0.215D-03 RMSDP= 0.504D-05. It= 17 PL= 0.822D-05 DiagD=F ESCF= 4.863980 Diff= 0.152D-03 RMSDP= 0.496D-05. It= 18 PL= 0.486D-05 DiagD=F ESCF= 4.863980 Diff=-0.119D-06 RMSDP= 0.971D-05. It= 19 PL= 0.132D-05 DiagD=F ESCF= 4.863980 Diff=-0.293D-06 RMSDP= 0.119D-05. 4-point extrapolation. It= 20 PL= 0.918D-06 DiagD=F ESCF= 4.863980 Diff= 0.154D-06 RMSDP= 0.921D-06. It= 21 PL= 0.128D-05 DiagD=F ESCF= 4.863980 Diff= 0.300D-08 RMSDP= 0.555D-05. It= 22 PL= 0.937D-06 DiagD=F ESCF= 4.863980 Diff=-0.916D-07 RMSDP= 0.947D-06. It= 23 PL= 0.665D-06 DiagD=F ESCF= 4.863980 Diff= 0.843D-07 RMSDP= 0.675D-06. 3-point extrapolation. It= 24 PL= 0.490D-06 DiagD=F ESCF= 4.863980 Diff=-0.221D-08 RMSDP= 0.157D-05. It= 25 PL= 0.190D-05 DiagD=F ESCF= 4.863980 Diff=-0.120D-08 RMSDP= 0.813D-06. It= 26 PL= 0.577D-06 DiagD=F ESCF= 4.863980 Diff= 0.232D-08 RMSDP= 0.597D-06. It= 27 PL= 0.435D-06 DiagD=F ESCF= 4.863980 Diff=-0.171D-08 RMSDP= 0.170D-05. It= 28 PL= 0.718D-07 DiagD=F ESCF= 4.863980 Diff=-0.809D-08 RMSDP= 0.188D-07. Energy= 0.178751473105 NIter= 29. Dipole moment= 0.090923 -0.021924 0.038510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011102037 -0.026759804 -0.021926407 2 1 -0.007992400 -0.002409547 -0.000812556 3 6 0.034979906 -0.004854476 0.004782374 4 1 0.001708665 0.005784128 0.012494586 5 6 0.024199435 0.068352365 0.001444373 6 1 0.014057814 0.022041356 -0.005867280 7 1 -0.005454507 0.024405828 0.003694778 8 6 -0.055516658 -0.030687107 -0.056051606 9 1 -0.019960573 -0.006516302 -0.006630937 10 1 -0.000450218 -0.006358795 -0.017989242 11 6 -0.021118610 0.001795641 0.033266977 12 1 0.008439392 -0.018690460 0.001310962 13 1 0.008598708 0.000715022 0.006353012 14 6 -0.011415649 -0.006891159 0.036169224 15 1 0.016246550 -0.006830871 0.003220587 16 1 0.002576108 -0.013095819 0.006541153 ------------------------------------------------------------------- Cartesian Forces: Max 0.068352365 RMS 0.021215778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.078184915 RMS 0.018763566 Search for a saddle point. Step number 4 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03539 -0.00620 -0.00065 0.00888 0.01526 Eigenvalues --- 0.01922 0.02641 0.03404 0.03482 0.03556 Eigenvalues --- 0.03854 0.04210 0.04777 0.05346 0.08908 Eigenvalues --- 0.09375 0.09945 0.10193 0.11322 0.12089 Eigenvalues --- 0.13094 0.14722 0.16699 0.18190 0.20218 Eigenvalues --- 0.22066 0.25228 0.30832 0.35484 0.37859 Eigenvalues --- 0.38652 0.39474 0.40098 0.40579 0.41216 Eigenvalues --- 0.41795 0.42581 0.43837 0.45036 0.62053 Eigenvalues --- 0.96828 1.031461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00397 0.05148 -0.08970 0.00317 -0.06903 R6 R7 R8 R9 R10 1 -0.02378 -0.02667 -0.04896 0.38367 0.21264 R11 R12 R13 R14 R15 1 0.23760 0.22213 0.12217 0.24061 -0.00943 R16 R17 R18 R19 R20 1 -0.00944 0.48650 0.25349 0.26354 0.13567 R21 R22 R23 R24 A1 1 -0.02128 -0.01094 -0.01915 -0.02821 -0.03188 A2 A3 A4 A5 A6 1 0.00819 0.02309 -0.02730 0.00425 0.02100 A7 A8 A9 A10 A11 1 0.06856 0.05377 0.05654 0.03698 0.06851 A12 A13 A14 A15 A16 1 0.04563 0.08729 0.05217 0.03977 0.08138 A17 A18 D1 D2 D3 1 0.06826 0.04536 -0.01519 -0.06942 0.01178 D4 D5 D6 D7 D8 1 -0.04245 0.15197 -0.04842 0.12443 -0.07596 D9 D10 D11 D12 D13 1 -0.12621 0.06389 -0.18165 0.00845 0.18814 D14 D15 D16 1 -0.00504 0.02166 -0.17153 RFO step: Lambda0=1.249367997D-02 Lambda=-5.74953153D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.367 Iteration 1 RMS(Cart)= 0.06342832 RMS(Int)= 0.00233250 Iteration 2 RMS(Cart)= 0.00304333 RMS(Int)= 0.00088599 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00088598 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05244 0.00730 0.00000 0.00875 0.00875 2.06119 R2 2.55609 0.03291 0.00000 0.02357 0.02362 2.57971 R3 2.73246 -0.01539 0.00000 -0.05038 -0.05043 2.68203 R4 2.05265 0.00745 0.00000 0.00881 0.00881 2.06146 R5 2.75044 -0.02279 0.00000 -0.05115 -0.05108 2.69936 R6 2.06490 0.02738 0.00000 0.00352 0.00336 2.06825 R7 2.06837 0.02750 0.00000 0.00722 0.00690 2.07527 R8 2.56835 0.07818 0.00000 0.01027 0.01047 2.57882 R9 4.08937 -0.01309 0.00000 0.07161 0.07114 4.16051 R10 5.17015 -0.00548 0.00000 -0.00836 -0.00888 5.16127 R11 4.97961 0.00163 0.00000 0.03240 0.03256 5.01216 R12 5.35677 0.02958 0.00000 0.11182 0.11149 5.46826 R13 5.00435 -0.02422 0.00000 -0.00532 -0.00504 4.99931 R14 5.17178 -0.02676 0.00000 -0.00637 -0.00587 5.16591 R15 2.06374 0.01394 0.00000 0.00446 0.00457 2.06830 R16 2.05025 0.01326 0.00000 0.00773 0.00773 2.05798 R17 4.18634 -0.04723 0.00000 0.04138 0.04103 4.22737 R18 5.18960 -0.01270 0.00000 -0.01392 -0.01336 5.17623 R19 5.18173 -0.01434 0.00000 0.01693 0.01730 5.19903 R20 5.12883 -0.00588 0.00000 -0.00165 -0.00183 5.12699 R21 2.06237 0.00880 0.00000 0.00764 0.00797 2.07034 R22 2.06483 0.00678 0.00000 0.00676 0.00667 2.07151 R23 2.07046 0.01209 0.00000 0.00612 0.00578 2.07624 R24 2.06362 0.01567 0.00000 0.00800 0.00777 2.07139 A1 2.13424 -0.01190 0.00000 -0.01855 -0.01867 2.11557 A2 2.13141 -0.01851 0.00000 -0.00866 -0.00881 2.12260 A3 2.01727 0.03037 0.00000 0.02659 0.02650 2.04377 A4 2.13023 -0.00816 0.00000 -0.01592 -0.01598 2.11424 A5 2.02323 0.02461 0.00000 0.02560 0.02566 2.04889 A6 2.12895 -0.01643 0.00000 -0.01006 -0.01010 2.11885 A7 1.94951 -0.00941 0.00000 0.02234 0.02021 1.96972 A8 1.91969 0.01390 0.00000 0.04515 0.04402 1.96371 A9 1.94119 0.00901 0.00000 0.02618 0.02525 1.96644 A10 1.98664 0.01836 0.00000 0.03584 0.03429 2.02093 A11 2.05136 0.01085 0.00000 0.01179 0.01038 2.06174 A12 1.96170 -0.00595 0.00000 0.02493 0.02310 1.98481 A13 2.00632 0.01426 0.00000 0.03857 0.03675 2.04307 A14 1.96812 0.01033 0.00000 0.02669 0.02524 1.99336 A15 1.95612 -0.00195 0.00000 0.01647 0.01437 1.97049 A16 1.97254 0.01125 0.00000 0.04021 0.03895 2.01148 A17 1.99734 0.00099 0.00000 0.03033 0.02898 2.02632 A18 1.93671 -0.00197 0.00000 0.01528 0.01307 1.94978 D1 -0.32263 0.00505 0.00000 0.01646 0.01664 -0.30599 D2 2.77732 0.00517 0.00000 0.00614 0.00637 2.78369 D3 2.84345 0.00707 0.00000 0.04461 0.04489 2.88834 D4 -0.33979 0.00719 0.00000 0.03430 0.03463 -0.30516 D5 2.43437 0.00678 0.00000 0.06993 0.07116 2.50553 D6 0.19473 -0.00160 0.00000 -0.01589 -0.01672 0.17801 D7 -0.73166 0.00487 0.00000 0.04167 0.04263 -0.68903 D8 -2.97131 -0.00352 0.00000 -0.04415 -0.04524 -3.01655 D9 1.21021 -0.01385 0.00000 -0.09519 -0.09551 1.11470 D10 -2.80136 0.00669 0.00000 -0.00929 -0.00853 -2.80989 D11 -1.97299 -0.01352 0.00000 -0.10565 -0.10596 -2.07895 D12 0.29862 0.00702 0.00000 -0.01975 -0.01898 0.27964 D13 2.01915 0.01384 0.00000 0.10782 0.10923 2.12837 D14 -0.32697 -0.01027 0.00000 0.01306 0.01358 -0.31340 D15 -0.15003 0.00959 0.00000 0.02828 0.02764 -0.12239 D16 -2.49615 -0.01452 0.00000 -0.06649 -0.06802 -2.56417 Item Value Threshold Converged? Maximum Force 0.078185 0.000450 NO RMS Force 0.018764 0.000300 NO Maximum Displacement 0.206368 0.001800 NO RMS Displacement 0.064482 0.001200 NO Predicted change in Energy=-1.484484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.507168 0.765785 1.068542 2 1 0 -3.516213 0.681920 1.474122 3 6 0 -1.749833 1.881541 1.280897 4 1 0 -2.204558 2.818651 1.605028 5 6 0 0.100338 0.028802 2.420168 6 1 0 1.192532 -0.013845 2.363912 7 1 0 -0.265595 0.278836 3.424951 8 6 0 -0.493281 -1.087682 1.906979 9 1 0 -1.144899 -1.638406 2.592563 10 1 0 0.096809 -1.728640 1.253552 11 6 0 -0.335518 1.755256 1.125317 12 1 0 0.035659 1.507482 0.124756 13 1 0 0.242840 2.550352 1.610049 14 6 0 -1.900607 -0.301340 0.356046 15 1 0 -1.262772 0.000235 -0.486186 16 1 0 -2.557213 -1.137278 0.088495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090734 0.000000 3 C 1.365123 2.143951 0.000000 4 H 2.143280 2.510617 1.090877 0.000000 5 C 3.028057 3.794866 2.855471 3.709483 0.000000 6 H 3.996698 4.842323 3.663731 4.487668 1.094473 7 H 3.288531 3.812443 3.060816 3.677276 1.098186 8 C 2.862527 3.529443 3.284385 4.275404 1.364655 9 H 3.155718 3.501136 3.804792 4.686520 2.088042 10 H 3.610690 4.348951 4.055149 5.108589 2.109409 11 C 2.387120 3.374987 1.428440 2.203235 2.201648 12 H 2.811906 3.888205 2.159760 2.988134 2.731226 13 H 3.322718 4.199999 2.127533 2.462065 2.652322 14 C 1.419269 2.197061 2.375511 3.374417 2.893679 15 H 2.133487 3.063576 2.626618 3.633677 3.210262 16 H 2.141178 2.479743 3.344690 4.251307 3.722770 6 7 8 9 10 6 H 0.000000 7 H 1.826910 0.000000 8 C 2.050337 2.055104 0.000000 9 H 2.855707 2.267568 1.094499 0.000000 10 H 2.318195 2.979307 1.089036 1.828368 0.000000 11 C 2.645519 2.733682 2.952656 3.784818 3.512958 12 H 2.943911 3.534347 3.192330 4.168981 3.427886 13 H 2.836429 2.951636 3.723618 4.520713 4.296299 14 C 3.698877 3.525344 2.237028 2.713089 2.613880 15 H 3.761885 4.045859 2.739145 3.489661 2.804310 16 H 4.527716 4.288219 2.751210 2.918239 2.958191 11 12 13 14 15 11 C 0.000000 12 H 1.095576 0.000000 13 H 1.096194 1.826636 0.000000 14 C 2.696455 2.659786 3.781407 0.000000 15 H 2.556724 2.081098 3.628245 1.098698 0.000000 16 H 3.791791 3.703924 4.873811 1.096132 1.816527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.148821 0.796310 -0.445881 2 1 0 -1.530258 1.367268 -1.293356 3 6 0 -1.431162 -0.531627 -0.302950 4 1 0 -2.254011 -0.995302 -0.848786 5 6 0 1.410116 -0.815954 -0.298995 6 1 0 2.060435 -1.468708 0.291655 7 1 0 1.385993 -1.087396 -1.362833 8 6 0 1.677962 0.507243 -0.099768 9 1 0 1.946092 1.078714 -0.993891 10 1 0 2.245081 0.788545 0.786372 11 6 0 -0.568320 -1.300314 0.536732 12 1 0 -0.541196 -1.035201 1.599401 13 1 0 -0.623825 -2.382059 0.368246 14 6 0 -0.286483 1.381305 0.517695 15 1 0 -0.440804 1.042923 1.551533 16 1 0 -0.167262 2.469440 0.460664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5931606 3.3900255 2.3645612 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.0317873296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.701D+00 DiagD=T ESCF= 10.368932 Diff= 0.603D+01 RMSDP= 0.243D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 4.893535 Diff=-0.548D+01 RMSDP= 0.629D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.502017 Diff=-0.392D+00 RMSDP= 0.328D-02. It= 4 PL= 0.197D-02 DiagD=F ESCF= 4.435514 Diff=-0.665D-01 RMSDP= 0.970D-03. It= 5 PL= 0.127D-02 DiagD=F ESCF= 4.447945 Diff= 0.124D-01 RMSDP= 0.723D-03. 3-point extrapolation. It= 6 PL= 0.840D-03 DiagD=F ESCF= 4.445392 Diff=-0.255D-02 RMSDP= 0.122D-02. It= 7 PL= 0.284D-02 DiagD=F ESCF= 4.441548 Diff=-0.384D-02 RMSDP= 0.974D-03. It= 8 PL= 0.110D-02 DiagD=F ESCF= 4.448185 Diff= 0.664D-02 RMSDP= 0.735D-03. It= 9 PL= 0.768D-03 DiagD=F ESCF= 4.445572 Diff=-0.261D-02 RMSDP= 0.152D-02. It= 10 PL= 0.175D-03 DiagD=F ESCF= 4.438409 Diff=-0.716D-02 RMSDP= 0.210D-03. 4-point extrapolation. It= 11 PL= 0.151D-03 DiagD=F ESCF= 4.442157 Diff= 0.375D-02 RMSDP= 0.165D-03. It= 12 PL= 0.206D-03 DiagD=F ESCF= 4.442206 Diff= 0.487D-04 RMSDP= 0.963D-03. It= 13 PL= 0.122D-03 DiagD=F ESCF= 4.439414 Diff=-0.279D-02 RMSDP= 0.129D-03. It= 14 PL= 0.798D-04 DiagD=F ESCF= 4.441943 Diff= 0.253D-02 RMSDP= 0.956D-04. 3-point extrapolation. It= 15 PL= 0.597D-04 DiagD=F ESCF= 4.441898 Diff=-0.443D-04 RMSDP= 0.228D-03. It= 16 PL= 0.229D-03 DiagD=F ESCF= 4.441875 Diff=-0.235D-04 RMSDP= 0.112D-03. It= 17 PL= 0.703D-04 DiagD=F ESCF= 4.441921 Diff= 0.463D-04 RMSDP= 0.857D-04. It= 18 PL= 0.560D-04 DiagD=F ESCF= 4.441886 Diff=-0.355D-04 RMSDP= 0.252D-03. It= 19 PL= 0.113D-04 DiagD=F ESCF= 4.441707 Diff=-0.179D-03 RMSDP= 0.829D-05. It= 20 PL= 0.109D-04 DiagD=F ESCF= 4.441834 Diff= 0.127D-03 RMSDP= 0.705D-05. It= 21 PL= 0.656D-05 DiagD=F ESCF= 4.441834 Diff=-0.240D-06 RMSDP= 0.152D-04. It= 22 PL= 0.146D-05 DiagD=F ESCF= 4.441833 Diff=-0.705D-06 RMSDP= 0.192D-05. 4-point extrapolation. It= 23 PL= 0.106D-05 DiagD=F ESCF= 4.441833 Diff= 0.384D-06 RMSDP= 0.151D-05. It= 24 PL= 0.164D-05 DiagD=F ESCF= 4.441833 Diff= 0.454D-08 RMSDP= 0.807D-05. It= 25 PL= 0.840D-06 DiagD=F ESCF= 4.441833 Diff=-0.206D-06 RMSDP= 0.102D-05. It= 26 PL= 0.487D-06 DiagD=F ESCF= 4.441833 Diff= 0.181D-06 RMSDP= 0.762D-06. 3-point extrapolation. It= 27 PL= 0.371D-06 DiagD=F ESCF= 4.441833 Diff=-0.281D-08 RMSDP= 0.192D-05. It= 28 PL= 0.150D-05 DiagD=F ESCF= 4.441833 Diff=-0.131D-08 RMSDP= 0.882D-06. It= 29 PL= 0.435D-06 DiagD=F ESCF= 4.441833 Diff= 0.261D-08 RMSDP= 0.674D-06. It= 30 PL= 0.358D-06 DiagD=F ESCF= 4.441833 Diff=-0.219D-08 RMSDP= 0.204D-05. It= 31 PL= 0.105D-06 DiagD=F ESCF= 4.441833 Diff=-0.116D-07 RMSDP= 0.535D-07. Energy= 0.163237563265 NIter= 32. Dipole moment= 0.115010 -0.008311 0.059827 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005137721 -0.022524732 -0.020415606 2 1 -0.005456656 -0.001583202 0.000162156 3 6 0.029243518 0.000163642 0.003565660 4 1 0.001433327 0.002484269 0.012641394 5 6 0.016813923 0.035307123 0.003764816 6 1 0.008632739 0.019743717 -0.008202407 7 1 -0.003118335 0.020557815 -0.000500560 8 6 -0.032466267 -0.018653576 -0.036357582 9 1 -0.017206095 -0.001599227 -0.008048112 10 1 -0.002136908 -0.004366149 -0.012977008 11 6 -0.016742545 0.008269406 0.021837621 12 1 0.006878914 -0.018074020 0.005383396 13 1 0.006574970 -0.000356175 0.003621051 14 6 -0.015829650 -0.002711827 0.022057134 15 1 0.014028958 -0.006996059 0.006515487 16 1 0.004212387 -0.009661006 0.006952560 ------------------------------------------------------------------- Cartesian Forces: Max 0.036357582 RMS 0.014636500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.048870732 RMS 0.013467035 Search for a saddle point. Step number 5 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.05793 -0.00658 -0.00056 0.01023 0.01521 Eigenvalues --- 0.02030 0.02620 0.03167 0.03435 0.03543 Eigenvalues --- 0.03859 0.04154 0.04739 0.05325 0.08946 Eigenvalues --- 0.09363 0.09954 0.10192 0.11365 0.11936 Eigenvalues --- 0.13103 0.14641 0.16366 0.18032 0.20080 Eigenvalues --- 0.22067 0.25007 0.30943 0.35462 0.37813 Eigenvalues --- 0.38546 0.39321 0.40125 0.40554 0.41159 Eigenvalues --- 0.41736 0.42573 0.43827 0.45023 0.61877 Eigenvalues --- 0.96846 1.021411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00479 0.07575 -0.10253 0.00383 -0.08983 R6 R7 R8 R9 R10 1 -0.02161 -0.02696 -0.06518 0.40029 0.16667 R11 R12 R13 R14 R15 1 0.22120 0.21111 0.08106 0.18016 -0.00977 R16 R17 R18 R19 R20 1 -0.00771 0.48851 0.20812 0.22064 0.10772 R21 R22 R23 R24 A1 1 -0.02551 -0.01325 -0.01981 -0.03017 -0.03703 A2 A3 A4 A5 A6 1 0.00739 0.02825 -0.03124 0.00459 0.02397 A7 A8 A9 A10 A11 1 0.06198 0.07076 0.07197 0.04534 0.08127 A12 A13 A14 A15 A16 1 0.03018 0.10067 0.06490 0.02683 0.09316 A17 A18 D1 D2 D3 1 0.07295 0.03881 -0.01057 -0.06790 0.01869 D4 D5 D6 D7 D8 1 -0.03864 0.17975 -0.06662 0.14894 -0.09743 D9 D10 D11 D12 D13 1 -0.14773 0.08757 -0.20697 0.02834 0.24100 D14 D15 D16 1 0.01073 0.03044 -0.19982 RFO step: Lambda0=3.527589147D-04 Lambda=-4.51373259D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.430 Iteration 1 RMS(Cart)= 0.09227322 RMS(Int)= 0.00428543 Iteration 2 RMS(Cart)= 0.00520311 RMS(Int)= 0.00096325 Iteration 3 RMS(Cart)= 0.00000854 RMS(Int)= 0.00096323 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06119 0.00523 0.00000 0.00705 0.00705 2.06824 R2 2.57971 0.02882 0.00000 0.02148 0.02177 2.60148 R3 2.68203 -0.01122 0.00000 -0.03663 -0.03669 2.64534 R4 2.06146 0.00529 0.00000 0.00723 0.00723 2.06869 R5 2.69936 -0.01706 0.00000 -0.04349 -0.04309 2.65627 R6 2.06825 0.01886 0.00000 0.00402 0.00331 2.07156 R7 2.07527 0.01867 0.00000 0.00625 0.00531 2.08058 R8 2.57882 0.04887 0.00000 0.00748 0.00849 2.58731 R9 4.16051 -0.00619 0.00000 0.00566 0.00375 4.16426 R10 5.16127 -0.00683 0.00000 -0.07855 -0.07921 5.08206 R11 5.01216 0.00177 0.00000 -0.01786 -0.01768 4.99449 R12 5.46826 0.02204 0.00000 0.05879 0.05688 5.52514 R13 4.99931 -0.01831 0.00000 -0.04038 -0.03910 4.96020 R14 5.16591 -0.02101 0.00000 -0.07740 -0.07587 5.09004 R15 2.06830 0.00950 0.00000 0.00372 0.00385 2.07215 R16 2.05798 0.00920 0.00000 0.00827 0.00827 2.06625 R17 4.22737 -0.03106 0.00000 -0.04478 -0.04581 4.18156 R18 5.17623 -0.01110 0.00000 -0.08540 -0.08461 5.09162 R19 5.19903 -0.01045 0.00000 -0.04971 -0.04780 5.15123 R20 5.12699 -0.00583 0.00000 -0.04108 -0.04129 5.08571 R21 2.07034 0.00585 0.00000 0.00831 0.00871 2.07905 R22 2.07151 0.00378 0.00000 0.00486 0.00476 2.07626 R23 2.07624 0.00807 0.00000 0.00457 0.00409 2.08033 R24 2.07139 0.00967 0.00000 0.00765 0.00645 2.07784 A1 2.11557 -0.00877 0.00000 -0.01493 -0.01509 2.10048 A2 2.12260 -0.01298 0.00000 -0.00828 -0.00843 2.11418 A3 2.04377 0.02163 0.00000 0.02181 0.02171 2.06548 A4 2.11424 -0.00588 0.00000 -0.01290 -0.01304 2.10120 A5 2.04889 0.01722 0.00000 0.02309 0.02333 2.07222 A6 2.11885 -0.01135 0.00000 -0.01032 -0.01043 2.10842 A7 1.96972 -0.00725 0.00000 0.01222 0.01039 1.98011 A8 1.96371 0.01204 0.00000 0.04109 0.04080 2.00451 A9 1.96644 0.00822 0.00000 0.02234 0.02228 1.98872 A10 2.02093 0.01333 0.00000 0.03079 0.02982 2.05075 A11 2.06174 0.00787 0.00000 0.00278 0.00197 2.06371 A12 1.98481 -0.00505 0.00000 0.01409 0.01309 1.99790 A13 2.04307 0.01060 0.00000 0.02601 0.02463 2.06770 A14 1.99336 0.00868 0.00000 0.02463 0.02372 2.01708 A15 1.97049 -0.00240 0.00000 0.00653 0.00524 1.97573 A16 2.01148 0.00968 0.00000 0.03315 0.03238 2.04386 A17 2.02632 0.00239 0.00000 0.02188 0.02170 2.04802 A18 1.94978 -0.00177 0.00000 0.00837 0.00688 1.95666 D1 -0.30599 0.00442 0.00000 0.02584 0.02583 -0.28017 D2 2.78369 0.00399 0.00000 0.02271 0.02250 2.80619 D3 2.88834 0.00741 0.00000 0.05566 0.05604 2.94439 D4 -0.30516 0.00699 0.00000 0.05253 0.05272 -0.25244 D5 2.50553 0.00816 0.00000 0.05821 0.05945 2.56498 D6 0.17801 -0.00255 0.00000 -0.01636 -0.01784 0.16017 D7 -0.68903 0.00529 0.00000 0.02805 0.02878 -0.66026 D8 -3.01655 -0.00542 0.00000 -0.04652 -0.04851 -3.06506 D9 1.11470 -0.01306 0.00000 -0.08792 -0.08774 1.02696 D10 -2.80989 0.00548 0.00000 -0.01853 -0.01793 -2.82782 D11 -2.07895 -0.01331 0.00000 -0.09113 -0.09116 -2.17011 D12 0.27964 0.00523 0.00000 -0.02174 -0.02134 0.25830 D13 2.12837 0.01511 0.00000 0.11034 0.11202 2.24039 D14 -0.31340 -0.00546 0.00000 0.03804 0.03935 -0.27405 D15 -0.12239 0.00753 0.00000 0.03807 0.03663 -0.08576 D16 -2.56417 -0.01305 0.00000 -0.03423 -0.03604 -2.60020 Item Value Threshold Converged? Maximum Force 0.048871 0.000450 NO RMS Force 0.013467 0.000300 NO Maximum Displacement 0.310606 0.001800 NO RMS Displacement 0.092834 0.001200 NO Predicted change in Energy=-1.711196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.492021 0.728329 1.031157 2 1 0 -3.508531 0.632771 1.425402 3 6 0 -1.741967 1.849533 1.305879 4 1 0 -2.221471 2.756949 1.686736 5 6 0 0.141803 0.034584 2.401237 6 1 0 1.224641 -0.017277 2.238516 7 1 0 -0.133670 0.346446 3.420577 8 6 0 -0.561509 -1.046510 1.941726 9 1 0 -1.249978 -1.536771 2.640327 10 1 0 -0.067557 -1.725351 1.241196 11 6 0 -0.346339 1.783149 1.152144 12 1 0 0.060641 1.523890 0.163430 13 1 0 0.224956 2.570819 1.662402 14 6 0 -1.887584 -0.319339 0.326436 15 1 0 -1.189585 -0.044790 -0.479370 16 1 0 -2.521306 -1.174762 0.051395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094465 0.000000 3 C 1.376645 2.148382 0.000000 4 H 2.149018 2.497388 1.094705 0.000000 5 C 3.048840 3.825574 2.835919 3.675166 0.000000 6 H 3.978344 4.846301 3.627058 4.458305 1.096224 7 H 3.378902 3.930953 3.052513 3.629827 1.100998 8 C 2.775980 3.430965 3.191371 4.157739 1.369146 9 H 3.043481 3.359170 3.672854 4.504350 2.112670 10 H 3.455819 4.175521 3.948117 4.992881 2.118230 11 C 2.394000 3.376018 1.405638 2.179494 2.203632 12 H 2.811041 3.889172 2.158849 3.008144 2.689312 13 H 3.342934 4.213209 2.125123 2.453618 2.642968 14 C 1.399851 2.177547 2.384223 3.380154 2.923776 15 H 2.139099 3.076485 2.660959 3.688705 3.174396 16 H 2.140689 2.475821 3.365630 4.268793 3.751856 6 7 8 9 10 6 H 0.000000 7 H 1.837000 0.000000 8 C 2.082723 2.076143 0.000000 9 H 2.931561 2.324099 1.096535 0.000000 10 H 2.362612 3.007725 1.093414 1.841534 0.000000 11 C 2.624827 2.693535 2.945625 3.748749 3.520684 12 H 2.834797 3.468881 3.186905 4.149745 3.425723 13 H 2.833641 2.857907 3.712361 4.472591 4.326668 14 C 3.665137 3.618451 2.212784 2.691240 2.475107 15 H 3.635402 4.059262 2.694370 3.458637 2.653975 16 H 4.489476 4.400712 2.725914 2.906871 2.782025 11 12 13 14 15 11 C 0.000000 12 H 1.100184 0.000000 13 H 1.098711 1.835750 0.000000 14 C 2.734535 2.686939 3.821079 0.000000 15 H 2.591189 2.106421 3.664632 1.100865 0.000000 16 H 3.832932 3.736539 4.915962 1.099546 1.825385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.152556 0.780028 -0.420607 2 1 0 -1.548502 1.344745 -1.270416 3 6 0 -1.374220 -0.575071 -0.322009 4 1 0 -2.149451 -1.054943 -0.927913 5 6 0 1.452094 -0.794760 -0.243791 6 1 0 2.080202 -1.370796 0.445680 7 1 0 1.461568 -1.183468 -1.273846 8 6 0 1.602771 0.563551 -0.161031 9 1 0 1.797638 1.109012 -1.092099 10 1 0 2.104122 0.975848 0.718863 11 6 0 -0.543391 -1.336225 0.518340 12 1 0 -0.498180 -1.076219 1.586402 13 1 0 -0.549867 -2.419770 0.336531 14 6 0 -0.329031 1.389855 0.533071 15 1 0 -0.409205 1.028256 1.569759 16 1 0 -0.222332 2.483075 0.483199 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926428 3.5082384 2.3875474 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.3629141788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.699D+00 DiagD=T ESCF= 9.899903 Diff= 0.556D+01 RMSDP= 0.243D+00. It= 2 PL= 0.510D-01 DiagD=T ESCF= 4.420562 Diff=-0.548D+01 RMSDP= 0.621D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 4.031920 Diff=-0.389D+00 RMSDP= 0.298D-02. It= 4 PL= 0.158D-02 DiagD=F ESCF= 3.972202 Diff=-0.597D-01 RMSDP= 0.668D-03. It= 5 PL= 0.960D-03 DiagD=F ESCF= 3.985546 Diff= 0.133D-01 RMSDP= 0.473D-03. It= 6 PL= 0.605D-03 DiagD=F ESCF= 3.984416 Diff=-0.113D-02 RMSDP= 0.708D-03. It= 7 PL= 0.213D-03 DiagD=F ESCF= 3.982657 Diff=-0.176D-02 RMSDP= 0.185D-03. It= 8 PL= 0.148D-03 DiagD=F ESCF= 3.983200 Diff= 0.543D-03 RMSDP= 0.143D-03. 3-point extrapolation. It= 9 PL= 0.108D-03 DiagD=F ESCF= 3.983101 Diff=-0.986D-04 RMSDP= 0.378D-03. It= 10 PL= 0.423D-03 DiagD=F ESCF= 3.983060 Diff=-0.415D-04 RMSDP= 0.163D-03. It= 11 PL= 0.118D-03 DiagD=F ESCF= 3.983144 Diff= 0.841D-04 RMSDP= 0.125D-03. It= 12 PL= 0.893D-04 DiagD=F ESCF= 3.983068 Diff=-0.759D-04 RMSDP= 0.365D-03. It= 13 PL= 0.117D-04 DiagD=F ESCF= 3.982691 Diff=-0.378D-03 RMSDP= 0.127D-04. 4-point extrapolation. It= 14 PL= 0.996D-05 DiagD=F ESCF= 3.982958 Diff= 0.267D-03 RMSDP= 0.101D-04. It= 15 PL= 0.482D-05 DiagD=F ESCF= 3.982966 Diff= 0.779D-05 RMSDP= 0.158D-04. It= 16 PL= 0.330D-05 DiagD=F ESCF= 3.982957 Diff=-0.904D-05 RMSDP= 0.462D-05. It= 17 PL= 0.244D-05 DiagD=F ESCF= 3.982957 Diff= 0.179D-06 RMSDP= 0.358D-05. 3-point extrapolation. It= 18 PL= 0.187D-05 DiagD=F ESCF= 3.982957 Diff=-0.620D-07 RMSDP= 0.114D-04. It= 19 PL= 0.855D-05 DiagD=F ESCF= 3.982957 Diff=-0.178D-07 RMSDP= 0.396D-05. It= 20 PL= 0.208D-05 DiagD=F ESCF= 3.982957 Diff= 0.376D-07 RMSDP= 0.304D-05. It= 21 PL= 0.156D-05 DiagD=F ESCF= 3.982957 Diff=-0.449D-07 RMSDP= 0.999D-05. It= 22 PL= 0.181D-06 DiagD=F ESCF= 3.982957 Diff=-0.274D-06 RMSDP= 0.618D-07. It= 23 PL= 0.186D-06 DiagD=F ESCF= 3.982957 Diff= 0.208D-06 RMSDP= 0.557D-07. Energy= 0.146373834617 NIter= 24. Dipole moment= 0.131913 0.019786 0.082700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315833 -0.012540275 -0.014583045 2 1 -0.003622475 -0.000761594 0.000327841 3 6 0.015646086 0.002131851 0.002659946 4 1 0.000878635 -0.000127522 0.011716294 5 6 0.010717524 0.018579860 0.005229745 6 1 0.004349031 0.016279637 -0.008913786 7 1 -0.001364580 0.016638563 -0.003121881 8 6 -0.016800415 -0.014433724 -0.026450138 9 1 -0.013941473 0.002157684 -0.007914097 10 1 -0.002230701 -0.003841443 -0.007679941 11 6 -0.005520366 0.008906288 0.012844356 12 1 0.005286248 -0.016203268 0.008033101 13 1 0.004823411 -0.000826972 0.001921071 14 6 -0.015608821 -0.003105221 0.010706359 15 1 0.011331558 -0.006231541 0.008286524 16 1 0.004740505 -0.006622324 0.006937653 ------------------------------------------------------------------- Cartesian Forces: Max 0.026450138 RMS 0.010026508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033785042 RMS 0.009220317 Search for a saddle point. Step number 6 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.06696 -0.00496 -0.00019 0.01051 0.01354 Eigenvalues --- 0.02062 0.02247 0.03059 0.03420 0.03593 Eigenvalues --- 0.03858 0.04136 0.04713 0.05280 0.09287 Eigenvalues --- 0.09343 0.09986 0.10244 0.11488 0.11800 Eigenvalues --- 0.13212 0.14611 0.16114 0.17938 0.19982 Eigenvalues --- 0.22145 0.24911 0.32134 0.35433 0.37728 Eigenvalues --- 0.38405 0.39208 0.40138 0.40523 0.41091 Eigenvalues --- 0.41667 0.42565 0.43810 0.45130 0.61704 Eigenvalues --- 0.96634 1.015671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00646 0.08061 -0.09840 0.00513 -0.08309 R6 R7 R8 R9 R10 1 -0.01627 -0.02432 -0.06440 0.38854 0.11212 R11 R12 R13 R14 R15 1 0.20430 0.21890 0.03097 0.12008 -0.00675 R16 R17 R18 R19 R20 1 -0.00670 0.49120 0.15374 0.19050 0.05072 R21 R22 R23 R24 A1 1 -0.02884 -0.01400 -0.01974 -0.02844 -0.04066 A2 A3 A4 A5 A6 1 0.00268 0.03503 -0.03365 0.00648 0.02390 A7 A8 A9 A10 A11 1 0.05747 0.07103 0.07700 0.03598 0.08752 A12 A13 A14 A15 A16 1 0.02568 0.10527 0.06705 0.02237 0.09623 A17 A18 D1 D2 D3 1 0.07171 0.03627 0.00677 -0.05949 0.04657 D4 D5 D6 D7 D8 1 -0.01969 0.20323 -0.08386 0.16098 -0.12612 D9 D10 D11 D12 D13 1 -0.19487 0.08039 -0.26330 0.01196 0.27948 D14 D15 D16 1 0.02725 0.03668 -0.21555 RFO step: Lambda0=9.139918107D-04 Lambda=-3.24798171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.03867954 RMS(Int)= 0.00050226 Iteration 2 RMS(Cart)= 0.00069695 RMS(Int)= 0.00020679 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00020679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06824 0.00355 0.00000 0.00416 0.00416 2.07240 R2 2.60148 0.02097 0.00000 0.00858 0.00853 2.61001 R3 2.64534 -0.00336 0.00000 -0.00242 -0.00246 2.64287 R4 2.06869 0.00359 0.00000 0.00386 0.00386 2.07256 R5 2.65627 -0.00614 0.00000 -0.00106 -0.00109 2.65518 R6 2.07156 0.01283 0.00000 0.00677 0.00677 2.07833 R7 2.08058 0.01231 0.00000 0.00325 0.00320 2.08379 R8 2.58731 0.03379 0.00000 0.01454 0.01459 2.60190 R9 4.16426 -0.00191 0.00000 -0.06599 -0.06613 4.09813 R10 5.08206 -0.00752 0.00000 -0.10721 -0.10736 4.97471 R11 4.99449 0.00218 0.00000 -0.05068 -0.05050 4.94399 R12 5.52514 0.01224 0.00000 0.00231 0.00232 5.52746 R13 4.96020 -0.01419 0.00000 -0.09865 -0.09866 4.86155 R14 5.09004 -0.01666 0.00000 -0.10058 -0.10050 4.98955 R15 2.07215 0.00773 0.00000 0.00710 0.00716 2.07931 R16 2.06625 0.00630 0.00000 0.00371 0.00371 2.06997 R17 4.18156 -0.01337 0.00000 -0.04777 -0.04786 4.13370 R18 5.09162 -0.01041 0.00000 -0.10139 -0.10120 4.99042 R19 5.15123 -0.00672 0.00000 -0.05535 -0.05526 5.09597 R20 5.08571 -0.00829 0.00000 -0.10966 -0.10976 4.97595 R21 2.07905 0.00311 0.00000 0.00253 0.00262 2.08167 R22 2.07626 0.00155 0.00000 0.00284 0.00274 2.07900 R23 2.08033 0.00584 0.00000 0.00262 0.00252 2.08285 R24 2.07784 0.00488 0.00000 0.00206 0.00201 2.07985 A1 2.10048 -0.00605 0.00000 -0.00584 -0.00581 2.09466 A2 2.11418 -0.00827 0.00000 -0.00837 -0.00836 2.10581 A3 2.06548 0.01409 0.00000 0.01300 0.01286 2.07833 A4 2.10120 -0.00379 0.00000 -0.00478 -0.00474 2.09646 A5 2.07222 0.01026 0.00000 0.00981 0.00967 2.08188 A6 2.10842 -0.00652 0.00000 -0.00562 -0.00557 2.10285 A7 1.98011 -0.00540 0.00000 0.00446 0.00386 1.98397 A8 2.00451 0.00850 0.00000 0.01553 0.01509 2.01960 A9 1.98872 0.00709 0.00000 0.02008 0.01971 2.00843 A10 2.05075 0.00664 0.00000 -0.00133 -0.00151 2.04924 A11 2.06371 0.00592 0.00000 0.01366 0.01355 2.07726 A12 1.99790 -0.00358 0.00000 0.00371 0.00358 2.00147 A13 2.06770 0.00749 0.00000 0.01334 0.01292 2.08062 A14 2.01708 0.00721 0.00000 0.01091 0.01066 2.02774 A15 1.97573 -0.00230 0.00000 0.00561 0.00520 1.98092 A16 2.04386 0.00708 0.00000 0.01377 0.01344 2.05730 A17 2.04802 0.00306 0.00000 0.00996 0.00959 2.05761 A18 1.95666 -0.00140 0.00000 0.01109 0.01058 1.96724 D1 -0.28017 0.00379 0.00000 0.02336 0.02343 -0.25673 D2 2.80619 0.00242 0.00000 0.01115 0.01122 2.81740 D3 2.94439 0.00729 0.00000 0.04005 0.04021 2.98460 D4 -0.25244 0.00592 0.00000 0.02784 0.02800 -0.22445 D5 2.56498 0.00770 0.00000 0.02130 0.02160 2.58658 D6 0.16017 -0.00337 0.00000 -0.02967 -0.02983 0.13034 D7 -0.66026 0.00430 0.00000 0.00461 0.00484 -0.65541 D8 -3.06506 -0.00677 0.00000 -0.04636 -0.04659 -3.11165 D9 1.02696 -0.01098 0.00000 -0.06611 -0.06611 0.96085 D10 -2.82782 0.00507 0.00000 -0.02298 -0.02274 -2.85056 D11 -2.17011 -0.01226 0.00000 -0.07834 -0.07835 -2.24846 D12 0.25830 0.00379 0.00000 -0.03521 -0.03497 0.22332 D13 2.24039 0.01242 0.00000 0.03911 0.03929 2.27968 D14 -0.27405 -0.00096 0.00000 0.01167 0.01185 -0.26221 D15 -0.08576 0.00426 0.00000 -0.00509 -0.00533 -0.09109 D16 -2.60020 -0.00912 0.00000 -0.03253 -0.03278 -2.63298 Item Value Threshold Converged? Maximum Force 0.033785 0.000450 NO RMS Force 0.009220 0.000300 NO Maximum Displacement 0.105334 0.001800 NO RMS Displacement 0.038574 0.001200 NO Predicted change in Energy=-1.130001D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486663 0.721138 1.028653 2 1 0 -3.505410 0.630936 1.424501 3 6 0 -1.726653 1.835793 1.324507 4 1 0 -2.202476 2.731199 1.742476 5 6 0 0.130350 0.056857 2.394217 6 1 0 1.218792 0.032729 2.238370 7 1 0 -0.165278 0.393115 3.401920 8 6 0 -0.566152 -1.029364 1.913832 9 1 0 -1.280275 -1.515099 2.595592 10 1 0 -0.072805 -1.707645 1.209276 11 6 0 -0.332222 1.779909 1.161294 12 1 0 0.083349 1.486474 0.184229 13 1 0 0.247501 2.566993 1.666045 14 6 0 -1.899149 -0.334823 0.324585 15 1 0 -1.182027 -0.085583 -0.474448 16 1 0 -2.530361 -1.200958 0.074139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096667 0.000000 3 C 1.381159 2.150734 0.000000 4 H 2.151895 2.491957 1.096749 0.000000 5 C 3.025689 3.806398 2.785202 3.608179 0.000000 6 H 3.958247 4.830974 3.572370 4.385514 1.099807 7 H 3.335989 3.888859 2.972348 3.517182 1.102692 8 C 2.745207 3.411052 3.146933 4.104724 1.376867 9 H 2.985202 3.305775 3.611563 4.428241 2.121665 10 H 3.429041 4.159094 3.912089 4.952084 2.135141 11 C 2.404205 3.385046 1.405062 2.177287 2.168636 12 H 2.811361 3.892225 2.167571 3.033558 2.632501 13 H 3.359925 4.229775 2.132741 2.456663 2.616245 14 C 1.398549 2.173150 2.396075 3.391595 2.925006 15 H 2.147599 3.085047 2.687850 3.726973 3.157826 16 H 2.146499 2.475891 3.381009 4.284007 3.747566 6 7 8 9 10 6 H 0.000000 7 H 1.843739 0.000000 8 C 2.102235 2.097273 0.000000 9 H 2.961201 2.352586 1.100321 0.000000 10 H 2.399199 3.037997 1.095379 1.848494 0.000000 11 C 2.572620 2.640355 2.917713 3.716597 3.497517 12 H 2.760815 3.407460 3.121349 4.084555 3.358199 13 H 2.773708 2.812364 3.695566 4.456639 4.310888 14 C 3.676849 3.606410 2.187458 2.633160 2.450071 15 H 3.624542 4.035982 2.640815 3.387966 2.587738 16 H 4.501336 4.382786 2.696670 2.831806 2.754061 11 12 13 14 15 11 C 0.000000 12 H 1.101571 0.000000 13 H 1.100161 1.841262 0.000000 14 C 2.761781 2.695760 3.850734 0.000000 15 H 2.622571 2.122827 3.696135 1.102197 0.000000 16 H 3.859959 3.750452 4.944505 1.100610 1.833852 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.162321 0.762363 -0.407433 2 1 0 -1.581569 1.313056 -1.258107 3 6 0 -1.342684 -0.603650 -0.312155 4 1 0 -2.092684 -1.104584 -0.936193 5 6 0 1.436406 -0.780119 -0.258550 6 1 0 2.068683 -1.368229 0.422571 7 1 0 1.406203 -1.176038 -1.287270 8 6 0 1.566386 0.587276 -0.163164 9 1 0 1.716203 1.148322 -1.097770 10 1 0 2.069216 1.013486 0.711686 11 6 0 -0.501651 -1.350856 0.529597 12 1 0 -0.414756 -1.068467 1.590806 13 1 0 -0.489639 -2.438204 0.362613 14 6 0 -0.341893 1.406295 0.524333 15 1 0 -0.372327 1.053815 1.568205 16 1 0 -0.234784 2.498996 0.447692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4360265 3.6118523 2.4163464 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.6747302838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.698D+00 DiagD=T ESCF= 9.453030 Diff= 0.512D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 4.077138 Diff=-0.538D+01 RMSDP= 0.590D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.712853 Diff=-0.364D+00 RMSDP= 0.251D-02. It= 4 PL= 0.158D-02 DiagD=F ESCF= 3.665395 Diff=-0.475D-01 RMSDP= 0.248D-03. It= 5 PL= 0.677D-03 DiagD=F ESCF= 3.678006 Diff= 0.126D-01 RMSDP= 0.115D-03. It= 6 PL= 0.299D-03 DiagD=F ESCF= 3.677913 Diff=-0.924D-04 RMSDP= 0.106D-03. It= 7 PL= 0.578D-04 DiagD=F ESCF= 3.677860 Diff=-0.530D-04 RMSDP= 0.144D-04. It= 8 PL= 0.310D-04 DiagD=F ESCF= 3.677882 Diff= 0.215D-04 RMSDP= 0.104D-04. It= 9 PL= 0.174D-04 DiagD=F ESCF= 3.677881 Diff=-0.554D-06 RMSDP= 0.157D-04. It= 10 PL= 0.293D-05 DiagD=F ESCF= 3.677880 Diff=-0.872D-06 RMSDP= 0.401D-05. It= 11 PL= 0.209D-05 DiagD=F ESCF= 3.677881 Diff= 0.276D-06 RMSDP= 0.309D-05. 3-point extrapolation. It= 12 PL= 0.157D-05 DiagD=F ESCF= 3.677881 Diff=-0.465D-07 RMSDP= 0.895D-05. It= 13 PL= 0.672D-05 DiagD=F ESCF= 3.677881 Diff=-0.161D-07 RMSDP= 0.348D-05. It= 14 PL= 0.176D-05 DiagD=F ESCF= 3.677881 Diff= 0.333D-07 RMSDP= 0.266D-05. It= 15 PL= 0.133D-05 DiagD=F ESCF= 3.677881 Diff=-0.345D-07 RMSDP= 0.830D-05. It= 16 PL= 0.285D-06 DiagD=F ESCF= 3.677880 Diff=-0.192D-06 RMSDP= 0.118D-06. It= 17 PL= 0.267D-06 DiagD=F ESCF= 3.677881 Diff= 0.143D-06 RMSDP= 0.996D-07. Energy= 0.135162269661 NIter= 18. Dipole moment= 0.150655 0.013222 0.081022 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002491313 -0.004885022 -0.010646276 2 1 -0.002558126 -0.000115864 -0.000323286 3 6 0.009657222 -0.001394882 0.000131207 4 1 0.001132043 -0.001246557 0.009644746 5 6 0.009720712 0.018158435 0.000877480 6 1 0.001229109 0.013113084 -0.007072490 7 1 -0.000896047 0.012602606 -0.004334861 8 6 -0.017702146 -0.011012246 -0.023515190 9 1 -0.009748074 0.002555489 -0.008279091 10 1 -0.001063494 -0.002470499 -0.004808690 11 6 -0.003629386 0.002615059 0.013574135 12 1 0.003407105 -0.012965641 0.008025644 13 1 0.003379531 -0.001240846 0.000945359 14 6 -0.008247040 -0.004113430 0.011842748 15 1 0.008308416 -0.005197838 0.007940901 16 1 0.004518861 -0.004401848 0.005997664 ------------------------------------------------------------------- Cartesian Forces: Max 0.023515190 RMS 0.008264401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025995691 RMS 0.006791746 Search for a saddle point. Step number 7 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.06926 -0.00181 -0.00015 0.01164 0.01585 Eigenvalues --- 0.02041 0.02430 0.03127 0.03410 0.03624 Eigenvalues --- 0.03854 0.04136 0.04694 0.05263 0.09192 Eigenvalues --- 0.09325 0.09969 0.10203 0.11387 0.11750 Eigenvalues --- 0.13178 0.14567 0.15983 0.17883 0.19931 Eigenvalues --- 0.22126 0.24842 0.31960 0.35408 0.37694 Eigenvalues --- 0.38302 0.39136 0.40134 0.40511 0.41064 Eigenvalues --- 0.41646 0.42552 0.43810 0.45106 0.61486 Eigenvalues --- 0.96460 1.012311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00544 0.07873 -0.09577 0.00423 -0.07964 R6 R7 R8 R9 R10 1 -0.01522 -0.02298 -0.06674 0.40528 0.16002 R11 R12 R13 R14 R15 1 0.21857 0.21327 0.06876 0.16260 -0.00567 R16 R17 R18 R19 R20 1 -0.00697 0.49683 0.19505 0.20837 0.09063 R21 R22 R23 R24 A1 1 -0.02769 -0.01326 -0.01867 -0.02671 -0.03760 A2 A3 A4 A5 A6 1 0.00421 0.03076 -0.03053 0.00272 0.02438 A7 A8 A9 A10 A11 1 0.04437 0.06033 0.06737 0.03124 0.08237 A12 A13 A14 A15 A16 1 0.01840 0.09616 0.05653 0.01370 0.08479 A17 A18 D1 D2 D3 1 0.06249 0.02312 -0.00694 -0.06402 0.02257 D4 D5 D6 D7 D8 1 -0.03451 0.18941 -0.07215 0.15726 -0.10430 D9 D10 D11 D12 D13 1 -0.16236 0.09353 -0.22183 0.03405 0.24824 D14 D15 D16 1 0.01315 0.02732 -0.20777 RFO step: Lambda0=1.209863386D-04 Lambda=-2.34614959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.04518253 RMS(Int)= 0.00112320 Iteration 2 RMS(Cart)= 0.00122933 RMS(Int)= 0.00044969 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00044969 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044969 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07240 0.00227 0.00000 0.00430 0.00430 2.07670 R2 2.61001 0.01060 0.00000 0.01029 0.01026 2.62027 R3 2.64287 -0.00217 0.00000 -0.01196 -0.01200 2.63088 R4 2.07256 0.00217 0.00000 0.00399 0.00399 2.07655 R5 2.65518 -0.00547 0.00000 -0.01595 -0.01595 2.63923 R6 2.07833 0.00821 0.00000 0.00050 0.00047 2.07881 R7 2.08379 0.00835 0.00000 -0.00029 -0.00037 2.08341 R8 2.60190 0.02600 0.00000 0.01086 0.01095 2.61285 R9 4.09813 -0.00315 0.00000 -0.01458 -0.01478 4.08335 R10 4.97471 -0.00806 0.00000 -0.09502 -0.09522 4.87949 R11 4.94399 0.00010 0.00000 -0.02120 -0.02103 4.92295 R12 5.52746 0.00841 0.00000 0.02474 0.02467 5.55213 R13 4.86155 -0.01137 0.00000 -0.07343 -0.07339 4.78816 R14 4.98955 -0.01374 0.00000 -0.09422 -0.09406 4.89548 R15 2.07931 0.00441 0.00000 0.00071 0.00077 2.08008 R16 2.06997 0.00414 0.00000 0.00373 0.00373 2.07370 R17 4.13370 -0.01135 0.00000 -0.01025 -0.01035 4.12335 R18 4.99042 -0.00990 0.00000 -0.09327 -0.09304 4.89737 R19 5.09597 -0.00653 0.00000 -0.03415 -0.03402 5.06195 R20 4.97595 -0.00749 0.00000 -0.07755 -0.07767 4.89829 R21 2.08167 0.00240 0.00000 0.00057 0.00068 2.08235 R22 2.07900 0.00127 0.00000 0.00172 0.00162 2.08063 R23 2.08285 0.00426 0.00000 0.00034 0.00021 2.08306 R24 2.07985 0.00358 0.00000 -0.00093 -0.00101 2.07884 A1 2.09466 -0.00430 0.00000 -0.01004 -0.01007 2.08459 A2 2.10581 -0.00575 0.00000 -0.00836 -0.00841 2.09740 A3 2.07833 0.00983 0.00000 0.01625 0.01607 2.09441 A4 2.09646 -0.00274 0.00000 -0.00973 -0.00975 2.08670 A5 2.08188 0.00743 0.00000 0.01409 0.01395 2.09583 A6 2.10285 -0.00475 0.00000 -0.00555 -0.00555 2.09730 A7 1.98397 -0.00401 0.00000 0.01113 0.00976 1.99372 A8 2.01960 0.00626 0.00000 0.02656 0.02554 2.04513 A9 2.00843 0.00456 0.00000 0.02090 0.01995 2.02838 A10 2.04924 0.00547 0.00000 0.01304 0.01254 2.06178 A11 2.07726 0.00291 0.00000 0.00777 0.00736 2.08462 A12 2.00147 -0.00263 0.00000 0.00751 0.00703 2.00850 A13 2.08062 0.00404 0.00000 0.01615 0.01535 2.09597 A14 2.02774 0.00495 0.00000 0.02008 0.01946 2.04720 A15 1.98092 -0.00170 0.00000 0.00341 0.00256 1.98349 A16 2.05730 0.00453 0.00000 0.02349 0.02255 2.07985 A17 2.05761 0.00170 0.00000 0.01571 0.01474 2.07236 A18 1.96724 -0.00108 0.00000 0.01023 0.00901 1.97624 D1 -0.25673 0.00341 0.00000 0.03640 0.03648 -0.22025 D2 2.81740 0.00230 0.00000 0.01618 0.01628 2.83368 D3 2.98460 0.00622 0.00000 0.06129 0.06144 3.04605 D4 -0.22445 0.00510 0.00000 0.04106 0.04124 -0.18321 D5 2.58658 0.00521 0.00000 0.05125 0.05176 2.63833 D6 0.13034 -0.00202 0.00000 -0.02596 -0.02630 0.10404 D7 -0.65541 0.00247 0.00000 0.02612 0.02653 -0.62888 D8 -3.11165 -0.00475 0.00000 -0.05110 -0.05153 3.12001 D9 0.96085 -0.00772 0.00000 -0.07743 -0.07748 0.88337 D10 -2.85056 0.00265 0.00000 -0.01625 -0.01592 -2.86648 D11 -2.24846 -0.00876 0.00000 -0.09789 -0.09797 -2.34642 D12 0.22332 0.00161 0.00000 -0.03671 -0.03640 0.18692 D13 2.27968 0.00916 0.00000 0.10129 0.10178 2.38146 D14 -0.26221 0.00005 0.00000 0.04957 0.04992 -0.21229 D15 -0.09109 0.00297 0.00000 0.02785 0.02743 -0.06366 D16 -2.63298 -0.00614 0.00000 -0.02388 -0.02443 -2.65741 Item Value Threshold Converged? Maximum Force 0.025996 0.000450 NO RMS Force 0.006792 0.000300 NO Maximum Displacement 0.126376 0.001800 NO RMS Displacement 0.044871 0.001200 NO Predicted change in Energy=-9.136792D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482272 0.712925 1.008475 2 1 0 -3.505421 0.624022 1.399543 3 6 0 -1.719838 1.822490 1.340408 4 1 0 -2.202404 2.691235 1.809351 5 6 0 0.142196 0.062749 2.379557 6 1 0 1.223961 0.064766 2.179794 7 1 0 -0.134415 0.441574 3.377289 8 6 0 -0.584080 -1.017513 1.913395 9 1 0 -1.337495 -1.463213 2.580722 10 1 0 -0.118910 -1.715099 1.205456 11 6 0 -0.333181 1.793532 1.176426 12 1 0 0.103067 1.472704 0.216732 13 1 0 0.252265 2.572325 1.689241 14 6 0 -1.904976 -0.345321 0.312008 15 1 0 -1.144387 -0.131294 -0.456616 16 1 0 -2.523587 -1.224213 0.077407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098941 0.000000 3 C 1.386586 2.151308 0.000000 4 H 2.152543 2.477734 1.098861 0.000000 5 C 3.031572 3.818450 2.764722 3.568084 0.000000 6 H 3.940591 4.825827 3.529889 4.333076 1.100057 7 H 3.346243 3.912601 2.927351 3.434528 1.102494 8 C 2.723312 3.390120 3.111893 4.047791 1.382661 9 H 2.918570 3.232899 3.532762 4.313064 2.135068 10 H 3.394051 4.120390 3.885321 4.911356 2.146493 11 C 2.411330 3.388309 1.396620 2.168055 2.160813 12 H 2.808576 3.891078 2.169788 3.055561 2.582114 13 H 3.376168 4.242642 2.138487 2.460481 2.605115 14 C 1.392200 2.164205 2.406510 3.398702 2.938059 15 H 2.156185 3.096822 2.716194 3.771032 3.120389 16 H 2.149673 2.475482 3.394640 4.293428 3.750009 6 7 8 9 10 6 H 0.000000 7 H 1.849639 0.000000 8 C 2.123984 2.115212 0.000000 9 H 3.009405 2.389589 1.100731 0.000000 10 H 2.433219 3.060774 1.097355 1.854658 0.000000 11 C 2.533785 2.590578 2.916855 3.686065 3.515287 12 H 2.663138 3.332979 3.090633 4.035254 3.344987 13 H 2.733622 2.745747 3.692784 4.428052 4.330569 14 C 3.667021 3.626298 2.181982 2.592061 2.421688 15 H 3.549390 4.005878 2.591579 3.322157 2.514464 16 H 4.486158 4.401387 2.678668 2.780381 2.701099 11 12 13 14 15 11 C 0.000000 12 H 1.101933 0.000000 13 H 1.101020 1.843831 0.000000 14 C 2.791496 2.710448 3.881124 0.000000 15 H 2.651384 2.140642 3.723560 1.102310 0.000000 16 H 3.887480 3.767238 4.971626 1.100076 1.838980 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.184682 0.736922 -0.384396 2 1 0 -1.630910 1.274055 -1.232946 3 6 0 -1.307702 -0.642196 -0.310102 4 1 0 -2.015273 -1.159801 -0.972616 5 6 0 1.454265 -0.748958 -0.248229 6 1 0 2.069172 -1.316947 0.465496 7 1 0 1.407311 -1.191117 -1.257082 8 6 0 1.529501 0.630371 -0.188731 9 1 0 1.599361 1.187632 -1.135404 10 1 0 2.020426 1.107254 0.669034 11 6 0 -0.463204 -1.376343 0.525601 12 1 0 -0.338038 -1.082761 1.580305 13 1 0 -0.410102 -2.463631 0.360585 14 6 0 -0.377503 1.413838 0.525807 15 1 0 -0.327389 1.057818 1.567836 16 1 0 -0.278609 2.505698 0.435091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3821722 3.6785571 2.4229629 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.8448644161 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.697D+00 DiagD=T ESCF= 9.223201 Diff= 0.489D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.836331 Diff=-0.539D+01 RMSDP= 0.597D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.468119 Diff=-0.368D+00 RMSDP= 0.265D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 3.417578 Diff=-0.505D-01 RMSDP= 0.459D-03. It= 5 PL= 0.620D-03 DiagD=F ESCF= 3.429946 Diff= 0.124D-01 RMSDP= 0.312D-03. It= 6 PL= 0.333D-03 DiagD=F ESCF= 3.429441 Diff=-0.505D-03 RMSDP= 0.419D-03. It= 7 PL= 0.120D-03 DiagD=F ESCF= 3.428794 Diff=-0.647D-03 RMSDP= 0.126D-03. It= 8 PL= 0.776D-04 DiagD=F ESCF= 3.428947 Diff= 0.153D-03 RMSDP= 0.964D-04. 3-point extrapolation. It= 9 PL= 0.551D-04 DiagD=F ESCF= 3.428901 Diff=-0.454D-04 RMSDP= 0.246D-03. It= 10 PL= 0.212D-03 DiagD=F ESCF= 3.428881 Diff=-0.207D-04 RMSDP= 0.111D-03. It= 11 PL= 0.610D-04 DiagD=F ESCF= 3.428922 Diff= 0.414D-04 RMSDP= 0.849D-04. It= 12 PL= 0.453D-04 DiagD=F ESCF= 3.428887 Diff=-0.352D-04 RMSDP= 0.238D-03. It= 13 PL= 0.648D-05 DiagD=F ESCF= 3.428724 Diff=-0.163D-03 RMSDP= 0.938D-05. 4-point extrapolation. It= 14 PL= 0.494D-05 DiagD=F ESCF= 3.428837 Diff= 0.113D-03 RMSDP= 0.738D-05. It= 15 PL= 0.270D-05 DiagD=F ESCF= 3.428841 Diff= 0.343D-05 RMSDP= 0.170D-04. It= 16 PL= 0.153D-05 DiagD=F ESCF= 3.428836 Diff=-0.457D-05 RMSDP= 0.166D-05. It= 17 PL= 0.936D-06 DiagD=F ESCF= 3.428837 Diff= 0.522D-06 RMSDP= 0.128D-05. 3-point extrapolation. It= 18 PL= 0.661D-06 DiagD=F ESCF= 3.428837 Diff=-0.803D-08 RMSDP= 0.335D-05. It= 19 PL= 0.258D-05 DiagD=F ESCF= 3.428837 Diff=-0.349D-08 RMSDP= 0.147D-05. It= 20 PL= 0.746D-06 DiagD=F ESCF= 3.428837 Diff= 0.702D-08 RMSDP= 0.112D-05. It= 21 PL= 0.544D-06 DiagD=F ESCF= 3.428837 Diff=-0.618D-08 RMSDP= 0.311D-05. It= 22 PL= 0.872D-07 DiagD=F ESCF= 3.428837 Diff=-0.279D-07 RMSDP= 0.134D-06. 4-point extrapolation. It= 23 PL= 0.655D-07 DiagD=F ESCF= 3.428837 Diff= 0.192D-07 RMSDP= 0.105D-06. It= 24 PL= 0.435D-07 DiagD=F ESCF= 3.428837 Diff= 0.637D-09 RMSDP= 0.186D-06. It= 25 PL= 0.332D-07 DiagD=F ESCF= 3.428837 Diff=-0.808D-09 RMSDP= 0.377D-07. Energy= 0.126009896555 NIter= 26. Dipole moment= 0.165602 0.016162 0.080771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001598579 -0.004372837 -0.008732048 2 1 -0.001564809 0.000296427 -0.000517157 3 6 0.006682667 0.000004969 -0.000183575 4 1 0.001085081 -0.002050187 0.007760191 5 6 0.003970845 0.006704297 -0.000665514 6 1 -0.000520621 0.009993558 -0.006085418 7 1 -0.000620271 0.009333946 -0.004494417 8 6 -0.008113542 -0.003950859 -0.014592699 9 1 -0.006810190 0.002931240 -0.007363401 10 1 -0.000864189 -0.001347520 -0.002582390 11 6 -0.001820290 0.002606335 0.009108815 12 1 0.002177874 -0.010869127 0.007457897 13 1 0.001859569 -0.001216701 0.000260344 14 6 -0.006313476 -0.001215489 0.008236245 15 1 0.005848690 -0.003787694 0.007416070 16 1 0.003404084 -0.003060357 0.004977057 ------------------------------------------------------------------- Cartesian Forces: Max 0.014592699 RMS 0.005524386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012016427 RMS 0.004347234 Search for a saddle point. Step number 8 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.06867 -0.00218 0.00032 0.01161 0.01639 Eigenvalues --- 0.02041 0.02318 0.02980 0.03401 0.03566 Eigenvalues --- 0.03849 0.04114 0.04667 0.05238 0.09156 Eigenvalues --- 0.09301 0.09953 0.10173 0.11318 0.11649 Eigenvalues --- 0.13163 0.14519 0.15779 0.17791 0.19838 Eigenvalues --- 0.22119 0.24698 0.31886 0.35363 0.37619 Eigenvalues --- 0.38159 0.39029 0.40124 0.40498 0.40998 Eigenvalues --- 0.41600 0.42535 0.43801 0.45067 0.61289 Eigenvalues --- 0.96301 1.008791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00574 0.07892 -0.09606 0.00444 -0.08079 R6 R7 R8 R9 R10 1 -0.01408 -0.02207 -0.06770 0.40299 0.14483 R11 R12 R13 R14 R15 1 0.21486 0.21858 0.05548 0.14740 -0.00588 R16 R17 R18 R19 R20 1 -0.00680 0.49567 0.18326 0.20099 0.07923 R21 R22 R23 R24 A1 1 -0.02763 -0.01324 -0.01920 -0.02496 -0.03885 A2 A3 A4 A5 A6 1 0.00258 0.03281 -0.03188 0.00347 0.02377 A7 A8 A9 A10 A11 1 0.03726 0.05656 0.06357 0.02872 0.07962 A12 A13 A14 A15 A16 1 0.01396 0.09205 0.05355 0.00622 0.08118 A17 A18 D1 D2 D3 1 0.05623 0.01500 -0.00118 -0.06059 0.03036 D4 D5 D6 D7 D8 1 -0.02904 0.19742 -0.07670 0.16268 -0.11143 D9 D10 D11 D12 D13 1 -0.17449 0.09217 -0.23708 0.02958 0.26306 D14 D15 D16 1 0.01980 0.03024 -0.21302 RFO step: Lambda0=5.785296854D-06 Lambda=-1.65040521D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.466 Iteration 1 RMS(Cart)= 0.03548052 RMS(Int)= 0.00072228 Iteration 2 RMS(Cart)= 0.00076047 RMS(Int)= 0.00032927 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00032927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07670 0.00125 0.00000 0.00283 0.00283 2.07953 R2 2.62027 0.00714 0.00000 0.00873 0.00869 2.62895 R3 2.63088 -0.00291 0.00000 -0.01207 -0.01211 2.61877 R4 2.07655 0.00121 0.00000 0.00246 0.00246 2.07900 R5 2.63923 -0.00388 0.00000 -0.01342 -0.01344 2.62579 R6 2.07881 0.00495 0.00000 0.00168 0.00169 2.08050 R7 2.08341 0.00490 0.00000 -0.00099 -0.00103 2.08238 R8 2.61285 0.01202 0.00000 0.00350 0.00354 2.61639 R9 4.08335 -0.00144 0.00000 -0.02734 -0.02738 4.05597 R10 4.87949 -0.00724 0.00000 -0.10890 -0.10908 4.77041 R11 4.92295 -0.00027 0.00000 -0.02466 -0.02455 4.89841 R12 5.55213 0.00415 0.00000 0.00181 0.00182 5.55395 R13 4.78816 -0.00817 0.00000 -0.09192 -0.09195 4.69621 R14 4.89548 -0.00983 0.00000 -0.09493 -0.09485 4.80063 R15 2.08008 0.00260 0.00000 0.00052 0.00058 2.08066 R16 2.07370 0.00216 0.00000 0.00142 0.00142 2.07512 R17 4.12335 -0.00568 0.00000 -0.01370 -0.01378 4.10957 R18 4.89737 -0.00817 0.00000 -0.10120 -0.10100 4.79638 R19 5.06195 -0.00419 0.00000 -0.04158 -0.04152 5.02043 R20 4.89829 -0.00646 0.00000 -0.09945 -0.09955 4.79873 R21 2.08235 0.00162 0.00000 -0.00032 -0.00023 2.08213 R22 2.08063 0.00041 0.00000 -0.00069 -0.00076 2.07987 R23 2.08306 0.00266 0.00000 -0.00114 -0.00124 2.08182 R24 2.07884 0.00205 0.00000 0.00008 0.00004 2.07889 A1 2.08459 -0.00249 0.00000 -0.01014 -0.01012 2.07447 A2 2.09740 -0.00311 0.00000 -0.00505 -0.00506 2.09234 A3 2.09441 0.00538 0.00000 0.01327 0.01313 2.10753 A4 2.08670 -0.00146 0.00000 -0.00756 -0.00760 2.07911 A5 2.09583 0.00404 0.00000 0.00936 0.00921 2.10504 A6 2.09730 -0.00265 0.00000 -0.00341 -0.00342 2.09388 A7 1.99372 -0.00266 0.00000 0.00889 0.00780 2.00152 A8 2.04513 0.00399 0.00000 0.01758 0.01667 2.06180 A9 2.02838 0.00370 0.00000 0.02126 0.02042 2.04880 A10 2.06178 0.00343 0.00000 0.00872 0.00837 2.07015 A11 2.08462 0.00169 0.00000 0.00930 0.00903 2.09364 A12 2.00850 -0.00168 0.00000 0.00248 0.00218 2.01068 A13 2.09597 0.00221 0.00000 0.01062 0.00996 2.10594 A14 2.04720 0.00317 0.00000 0.01755 0.01703 2.06423 A15 1.98349 -0.00088 0.00000 0.00416 0.00349 1.98698 A16 2.07985 0.00249 0.00000 0.01558 0.01503 2.09489 A17 2.07236 0.00131 0.00000 0.00800 0.00740 2.07976 A18 1.97624 -0.00038 0.00000 0.01060 0.00989 1.98613 D1 -0.22025 0.00268 0.00000 0.03641 0.03649 -0.18376 D2 2.83368 0.00153 0.00000 0.01508 0.01519 2.84888 D3 3.04605 0.00495 0.00000 0.05434 0.05447 3.10051 D4 -0.18321 0.00381 0.00000 0.03301 0.03317 -0.15004 D5 2.63833 0.00390 0.00000 0.02992 0.03026 2.66860 D6 0.10404 -0.00202 0.00000 -0.03401 -0.03416 0.06988 D7 -0.62888 0.00166 0.00000 0.01150 0.01176 -0.61712 D8 3.12001 -0.00426 0.00000 -0.05242 -0.05266 3.06735 D9 0.88337 -0.00600 0.00000 -0.07377 -0.07377 0.80960 D10 -2.86648 0.00156 0.00000 -0.01587 -0.01564 -2.88212 D11 -2.34642 -0.00709 0.00000 -0.09543 -0.09545 -2.44187 D12 0.18692 0.00047 0.00000 -0.03754 -0.03732 0.14960 D13 2.38146 0.00741 0.00000 0.07295 0.07323 2.45469 D14 -0.21229 0.00122 0.00000 0.03209 0.03232 -0.17996 D15 -0.06366 0.00149 0.00000 0.00330 0.00300 -0.06067 D16 -2.65741 -0.00470 0.00000 -0.03755 -0.03791 -2.69532 Item Value Threshold Converged? Maximum Force 0.012016 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.090961 0.001800 NO RMS Displacement 0.035325 0.001200 NO Predicted change in Energy=-6.641577D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479804 0.714404 0.996588 2 1 0 -3.507317 0.638217 1.383081 3 6 0 -1.709368 1.817393 1.350475 4 1 0 -2.191202 2.666695 1.857304 5 6 0 0.137301 0.070471 2.371882 6 1 0 1.216651 0.112901 2.159047 7 1 0 -0.154830 0.480475 3.352107 8 6 0 -0.579855 -1.013927 1.895743 9 1 0 -1.362388 -1.450493 2.535536 10 1 0 -0.114308 -1.710035 1.185434 11 6 0 -0.329599 1.798357 1.187345 12 1 0 0.120312 1.436336 0.248988 13 1 0 0.266389 2.570089 1.697821 14 6 0 -1.917969 -0.352809 0.314080 15 1 0 -1.130525 -0.174753 -0.435495 16 1 0 -2.532966 -1.241652 0.109254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100439 0.000000 3 C 1.391183 2.150381 0.000000 4 H 2.153035 2.464096 1.100161 0.000000 5 C 3.025776 3.818810 2.739561 3.525209 0.000000 6 H 3.921338 4.816011 3.481475 4.269236 1.100952 7 H 3.317935 3.891159 2.865391 3.340779 1.101946 8 C 2.721289 3.400359 3.096689 4.018071 1.384536 9 H 2.881625 3.208050 3.493400 4.254194 2.142238 10 H 3.392513 4.131086 3.874817 4.890876 2.154337 11 C 2.415517 3.388529 1.389509 2.160653 2.146326 12 H 2.800123 3.883665 2.169379 3.073037 2.524391 13 H 3.387752 4.251123 2.142619 2.464654 2.592125 14 C 1.385792 2.156600 2.414001 3.401999 2.939022 15 H 2.159171 3.101174 2.737407 3.802077 3.090127 16 H 2.148568 2.471012 3.402455 4.295074 3.737844 6 7 8 9 10 6 H 0.000000 7 H 1.854579 0.000000 8 C 2.136937 2.129526 0.000000 9 H 3.039307 2.419426 1.101038 0.000000 10 H 2.458143 3.081306 1.098107 1.856837 0.000000 11 C 2.485128 2.540384 2.910910 3.665965 3.514993 12 H 2.569390 3.258637 3.034109 3.969947 3.291144 13 H 2.674604 2.698254 3.687882 4.418118 4.327463 14 C 3.666965 3.610073 2.174692 2.539380 2.419611 15 H 3.510503 3.965758 2.538133 3.241651 2.452999 16 H 4.482867 4.374626 2.656698 2.701983 2.688393 11 12 13 14 15 11 C 0.000000 12 H 1.101813 0.000000 13 H 1.100617 1.845495 0.000000 14 C 2.813010 2.712907 3.902498 0.000000 15 H 2.677360 2.151445 3.746540 1.101651 0.000000 16 H 3.906247 3.772404 4.988918 1.100099 1.844415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.200752 0.723035 -0.362938 2 1 0 -1.676169 1.246063 -1.206375 3 6 0 -1.289025 -0.663783 -0.297119 4 1 0 -1.970829 -1.190009 -0.981650 5 6 0 1.449398 -0.733480 -0.260040 6 1 0 2.046247 -1.316435 0.458312 7 1 0 1.358394 -1.189045 -1.259272 8 6 0 1.514211 0.647931 -0.193382 9 1 0 1.530953 1.220936 -1.133419 10 1 0 2.008096 1.133211 0.658921 11 6 0 -0.436881 -1.388663 0.526979 12 1 0 -0.258595 -1.073194 1.567501 13 1 0 -0.362464 -2.475869 0.372692 14 6 0 -0.389691 1.423926 0.515328 15 1 0 -0.274723 1.078154 1.554972 16 1 0 -0.284469 2.512389 0.395341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593054 3.7368140 2.4294683 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.1092525777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.000574 Diff= 0.466D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.646611 Diff=-0.535D+01 RMSDP= 0.588D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.285327 Diff=-0.361D+00 RMSDP= 0.254D-02. It= 4 PL= 0.144D-02 DiagD=F ESCF= 3.237722 Diff=-0.476D-01 RMSDP= 0.383D-03. It= 5 PL= 0.591D-03 DiagD=F ESCF= 3.249707 Diff= 0.120D-01 RMSDP= 0.255D-03. It= 6 PL= 0.251D-03 DiagD=F ESCF= 3.249366 Diff=-0.341D-03 RMSDP= 0.333D-03. It= 7 PL= 0.936D-04 DiagD=F ESCF= 3.248951 Diff=-0.414D-03 RMSDP= 0.102D-03. It= 8 PL= 0.589D-04 DiagD=F ESCF= 3.249044 Diff= 0.921D-04 RMSDP= 0.781D-04. 3-point extrapolation. It= 9 PL= 0.395D-04 DiagD=F ESCF= 3.249014 Diff=-0.299D-04 RMSDP= 0.191D-03. It= 10 PL= 0.148D-03 DiagD=F ESCF= 3.248998 Diff=-0.151D-04 RMSDP= 0.911D-04. It= 11 PL= 0.451D-04 DiagD=F ESCF= 3.249028 Diff= 0.299D-04 RMSDP= 0.693D-04. It= 12 PL= 0.314D-04 DiagD=F ESCF= 3.249005 Diff=-0.235D-04 RMSDP= 0.185D-03. It= 13 PL= 0.409D-05 DiagD=F ESCF= 3.248905 Diff=-0.100D-03 RMSDP= 0.897D-05. 4-point extrapolation. It= 14 PL= 0.316D-05 DiagD=F ESCF= 3.248973 Diff= 0.678D-04 RMSDP= 0.696D-05. It= 15 PL= 0.264D-05 DiagD=F ESCF= 3.248975 Diff= 0.230D-05 RMSDP= 0.235D-04. It= 16 PL= 0.168D-05 DiagD=F ESCF= 3.248971 Diff=-0.412D-05 RMSDP= 0.582D-06. It= 17 PL= 0.659D-06 DiagD=F ESCF= 3.248972 Diff= 0.126D-05 RMSDP= 0.399D-06. It= 18 PL= 0.352D-06 DiagD=F ESCF= 3.248972 Diff=-0.807D-09 RMSDP= 0.605D-06. It= 19 PL= 0.638D-07 DiagD=F ESCF= 3.248972 Diff=-0.129D-08 RMSDP= 0.153D-06. It= 20 PL= 0.546D-07 DiagD=F ESCF= 3.248972 Diff= 0.412D-09 RMSDP= 0.117D-06. 3-point extrapolation. It= 21 PL= 0.421D-07 DiagD=F ESCF= 3.248972 Diff=-0.647D-10 RMSDP= 0.224D-06. It= 22 PL= 0.151D-06 DiagD=F ESCF= 3.248972 Diff=-0.745D-10 RMSDP= 0.147D-06. It= 23 PL= 0.516D-07 DiagD=F ESCF= 3.248972 Diff= 0.128D-09 RMSDP= 0.112D-06. It= 24 PL= 0.426D-07 DiagD=F ESCF= 3.248972 Diff=-0.647D-10 RMSDP= 0.242D-06. It= 25 PL= 0.273D-07 DiagD=F ESCF= 3.248972 Diff=-0.177D-09 RMSDP= 0.297D-07. Energy= 0.119399858244 NIter= 26. Dipole moment= 0.179300 0.006579 0.074867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133215 -0.001714812 -0.005510978 2 1 -0.001038995 0.000424916 -0.000545397 3 6 0.003014019 0.000423796 -0.000181422 4 1 0.000870659 -0.002147834 0.005961374 5 6 0.002420257 0.000852510 -0.001321720 6 1 -0.001572961 0.007248047 -0.004558470 7 1 -0.000392246 0.006288816 -0.003880865 8 6 -0.004203498 -0.000175223 -0.008041852 9 1 -0.004488566 0.002588419 -0.006049261 10 1 -0.000454251 -0.000458882 -0.001499376 11 6 0.000207612 0.002029484 0.005199424 12 1 0.001282053 -0.008386469 0.006155167 13 1 0.001010793 -0.000679249 0.000052242 14 6 -0.003783476 -0.001706240 0.004647499 15 1 0.004256950 -0.002693557 0.005996961 16 1 0.002738436 -0.001893721 0.003576673 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386469 RMS 0.003648748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006618564 RMS 0.002803530 Search for a saddle point. Step number 9 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.06838 -0.00205 0.00039 0.01177 0.01727 Eigenvalues --- 0.01962 0.02368 0.02912 0.03388 0.03525 Eigenvalues --- 0.03847 0.04107 0.04635 0.05212 0.09104 Eigenvalues --- 0.09286 0.09938 0.10130 0.11241 0.11574 Eigenvalues --- 0.13141 0.14492 0.15615 0.17713 0.19762 Eigenvalues --- 0.22078 0.24576 0.31865 0.35308 0.37531 Eigenvalues --- 0.38027 0.38938 0.40118 0.40483 0.40944 Eigenvalues --- 0.41570 0.42521 0.43797 0.45039 0.61109 Eigenvalues --- 0.96152 1.005611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00584 0.07896 -0.09561 0.00447 -0.08064 R6 R7 R8 R9 R10 1 -0.01361 -0.02203 -0.06812 0.40131 0.13880 R11 R12 R13 R14 R15 1 0.21366 0.21959 0.04943 0.14366 -0.00559 R16 R17 R18 R19 R20 1 -0.00680 0.49513 0.17884 0.19909 0.07255 R21 R22 R23 R24 A1 1 -0.02723 -0.01306 -0.01965 -0.02435 -0.03951 A2 A3 A4 A5 A6 1 0.00159 0.03394 -0.03263 0.00361 0.02318 A7 A8 A9 A10 A11 1 0.02913 0.05228 0.06026 0.02575 0.07728 A12 A13 A14 A15 A16 1 0.00963 0.08731 0.04956 -0.00061 0.07717 A17 A18 D1 D2 D3 1 0.05082 0.00815 0.00090 -0.05920 0.03280 D4 D5 D6 D7 D8 1 -0.02730 0.20040 -0.07984 0.16488 -0.11536 D9 D10 D11 D12 D13 1 -0.17963 0.09285 -0.24372 0.02876 0.26808 D14 D15 D16 1 0.02162 0.02742 -0.21904 RFO step: Lambda0=1.687408230D-05 Lambda=-1.11018659D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.07712658 RMS(Int)= 0.00315726 Iteration 2 RMS(Cart)= 0.00361225 RMS(Int)= 0.00061485 Iteration 3 RMS(Cart)= 0.00000910 RMS(Int)= 0.00061483 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00061483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07953 0.00075 0.00000 0.00169 0.00169 2.08122 R2 2.62895 0.00432 0.00000 0.00567 0.00595 2.63490 R3 2.61877 -0.00083 0.00000 -0.00553 -0.00552 2.61325 R4 2.07900 0.00071 0.00000 0.00166 0.00166 2.08066 R5 2.62579 -0.00117 0.00000 -0.00735 -0.00704 2.61875 R6 2.08050 0.00225 0.00000 -0.00291 -0.00337 2.07713 R7 2.08238 0.00261 0.00000 -0.00219 -0.00272 2.07965 R8 2.61639 0.00391 0.00000 -0.00302 -0.00207 2.61433 R9 4.05597 -0.00060 0.00000 -0.00149 -0.00301 4.05296 R10 4.77041 -0.00595 0.00000 -0.09322 -0.09328 4.67713 R11 4.89841 -0.00049 0.00000 -0.00926 -0.00915 4.88926 R12 5.55395 0.00283 0.00000 -0.01046 -0.01217 5.54177 R13 4.69621 -0.00518 0.00000 -0.03316 -0.03224 4.66397 R14 4.80063 -0.00662 0.00000 -0.09239 -0.09136 4.70928 R15 2.08066 0.00089 0.00000 -0.00365 -0.00359 2.07707 R16 2.07512 0.00107 0.00000 0.00280 0.00280 2.07793 R17 4.10957 -0.00393 0.00000 -0.04515 -0.04559 4.06398 R18 4.79638 -0.00613 0.00000 -0.10591 -0.10573 4.69065 R19 5.02043 -0.00294 0.00000 -0.04981 -0.04825 4.97218 R20 4.79873 -0.00427 0.00000 -0.05018 -0.05029 4.74844 R21 2.08213 0.00122 0.00000 -0.00063 -0.00060 2.08152 R22 2.07987 0.00038 0.00000 -0.00114 -0.00120 2.07866 R23 2.08182 0.00174 0.00000 -0.00146 -0.00155 2.08027 R24 2.07889 0.00112 0.00000 -0.00091 -0.00186 2.07703 A1 2.07447 -0.00107 0.00000 -0.00547 -0.00558 2.06889 A2 2.09234 -0.00137 0.00000 -0.00418 -0.00417 2.08816 A3 2.10753 0.00225 0.00000 0.00726 0.00716 2.11469 A4 2.07911 -0.00076 0.00000 -0.00617 -0.00629 2.07281 A5 2.10504 0.00201 0.00000 0.00920 0.00935 2.11439 A6 2.09388 -0.00132 0.00000 -0.00445 -0.00460 2.08928 A7 2.00152 -0.00179 0.00000 0.00677 0.00566 2.00718 A8 2.06180 0.00290 0.00000 0.01929 0.01902 2.08083 A9 2.04880 0.00245 0.00000 0.01293 0.01274 2.06154 A10 2.07015 0.00294 0.00000 0.01790 0.01765 2.08780 A11 2.09364 0.00046 0.00000 -0.00640 -0.00656 2.08709 A12 2.01068 -0.00104 0.00000 0.00382 0.00365 2.01433 A13 2.10594 0.00106 0.00000 0.00436 0.00400 2.10994 A14 2.06423 0.00177 0.00000 0.01153 0.01126 2.07548 A15 1.98698 -0.00030 0.00000 0.00650 0.00613 1.99310 A16 2.09489 0.00135 0.00000 0.01404 0.01356 2.10845 A17 2.07976 0.00111 0.00000 0.00703 0.00718 2.08695 A18 1.98613 -0.00025 0.00000 0.00491 0.00431 1.99044 D1 -0.18376 0.00219 0.00000 0.05201 0.05180 -0.13196 D2 2.84888 0.00136 0.00000 0.03671 0.03627 2.88515 D3 3.10051 0.00384 0.00000 0.07159 0.07166 -3.11102 D4 -0.15004 0.00300 0.00000 0.05629 0.05613 -0.09391 D5 2.66860 0.00299 0.00000 0.04096 0.04136 2.70996 D6 0.06988 -0.00143 0.00000 -0.01353 -0.01457 0.05531 D7 -0.61712 0.00136 0.00000 0.02108 0.02118 -0.59594 D8 3.06735 -0.00306 0.00000 -0.03340 -0.03475 3.03260 D9 0.80960 -0.00437 0.00000 -0.05879 -0.05870 0.75089 D10 -2.88212 0.00061 0.00000 -0.01189 -0.01161 -2.89373 D11 -2.44187 -0.00518 0.00000 -0.07432 -0.07447 -2.51634 D12 0.14960 -0.00020 0.00000 -0.02741 -0.02738 0.12222 D13 2.45469 0.00625 0.00000 0.12119 0.12210 2.57679 D14 -0.17996 0.00143 0.00000 0.08683 0.08775 -0.09221 D15 -0.06067 0.00109 0.00000 0.05543 0.05443 -0.00623 D16 -2.69532 -0.00373 0.00000 0.02107 0.02008 -2.67524 Item Value Threshold Converged? Maximum Force 0.006619 0.000450 NO RMS Force 0.002804 0.000300 NO Maximum Displacement 0.241868 0.001800 NO RMS Displacement 0.076184 0.001200 NO Predicted change in Energy=-4.446051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.477568 0.702432 0.965608 2 1 0 -3.517416 0.622697 1.319575 3 6 0 -1.719674 1.801789 1.367065 4 1 0 -2.216833 2.615478 1.917546 5 6 0 0.171415 0.062744 2.337972 6 1 0 1.226385 0.094547 2.031056 7 1 0 -0.041491 0.514242 3.318753 8 6 0 -0.622597 -0.989625 1.918478 9 1 0 -1.433277 -1.350666 2.566981 10 1 0 -0.214984 -1.730630 1.215723 11 6 0 -0.342282 1.816621 1.215517 12 1 0 0.128706 1.450965 0.289365 13 1 0 0.243164 2.580784 1.747743 14 6 0 -1.896910 -0.363580 0.303198 15 1 0 -1.060992 -0.205468 -0.395424 16 1 0 -2.495126 -1.260660 0.090034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101333 0.000000 3 C 1.394330 2.150440 0.000000 4 H 2.152653 2.453623 1.101039 0.000000 5 C 3.051179 3.867577 2.746480 3.520929 0.000000 6 H 3.901791 4.825847 3.469124 4.268926 1.099168 7 H 3.392223 4.011300 2.878048 3.333270 1.100505 8 C 2.685505 3.367231 3.049529 3.941873 1.383441 9 H 2.805379 3.129507 3.385231 4.094633 2.150630 10 H 3.331911 4.056475 3.842522 4.836177 2.150566 11 C 2.421428 3.393782 1.385783 2.155216 2.144732 12 H 2.794685 3.878346 2.168184 3.083604 2.475029 13 H 3.397399 4.261385 2.145806 2.466095 2.587285 14 C 1.382871 2.152163 2.419100 3.403419 2.932580 15 H 2.164112 3.108231 2.751238 3.826688 3.010351 16 H 2.149575 2.470604 3.407452 4.294380 3.730291 6 7 8 9 10 6 H 0.000000 7 H 1.855213 0.000000 8 C 2.146354 2.135432 0.000000 9 H 3.074030 2.445427 1.099140 0.000000 10 H 2.464464 3.080955 1.099591 1.858631 0.000000 11 C 2.468069 2.492041 2.906501 3.612261 3.549534 12 H 2.465412 3.175469 3.029017 3.934013 3.331487 13 H 2.688562 2.611455 3.677841 4.351770 4.368207 14 C 3.598659 3.647838 2.150566 2.512768 2.351681 15 H 3.348120 3.918223 2.482183 3.197798 2.374372 16 H 4.410647 4.426650 2.631166 2.696459 2.585942 11 12 13 14 15 11 C 0.000000 12 H 1.101495 0.000000 13 H 1.099981 1.848366 0.000000 14 C 2.828863 2.719537 3.916109 0.000000 15 H 2.683378 2.151299 3.749292 1.100832 0.000000 16 H 3.920601 3.778511 5.000293 1.099116 1.845492 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.250912 -0.657471 -0.328794 2 1 0 1.785150 -1.163180 -1.148418 3 6 0 1.235332 0.736550 -0.303956 4 1 0 1.858294 1.286316 -1.026426 5 6 0 -1.508264 0.640729 -0.222411 6 1 0 -2.100396 1.130360 0.563599 7 1 0 -1.469751 1.180988 -1.180402 8 6 0 -1.432134 -0.740356 -0.249225 9 1 0 -1.342162 -1.260889 -1.213103 10 1 0 -1.889559 -1.325068 0.561931 11 6 0 0.348827 1.429131 0.505263 12 1 0 0.162158 1.109541 1.542716 13 1 0 0.198569 2.504759 0.330900 14 6 0 0.460816 -1.397391 0.531787 15 1 0 0.249909 -1.039950 1.551388 16 1 0 0.414858 -2.490026 0.421825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3444694 3.7935904 2.4394488 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.4229027929 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.728D+00 DiagD=T ESCF= 98.653255 Diff= 0.943D+02 RMSDP= 0.243D+00. It= 2 PL= 0.576D-01 DiagD=T ESCF= 19.277889 Diff=-0.794D+02 RMSDP= 0.447D-01. It= 3 PL= 0.331D-01 DiagD=F ESCF= 5.848120 Diff=-0.134D+02 RMSDP= 0.409D-01. It= 4 PL= 0.721D-02 DiagD=F ESCF= -0.600462 Diff=-0.645D+01 RMSDP= 0.714D-02. It= 5 PL= 0.500D-02 DiagD=F ESCF= 3.210503 Diff= 0.381D+01 RMSDP= 0.328D-02. It= 6 PL= 0.225D-02 DiagD=F ESCF= 3.149491 Diff=-0.610D-01 RMSDP= 0.165D-02. It= 7 PL= 0.586D-03 DiagD=F ESCF= 3.137590 Diff=-0.119D-01 RMSDP= 0.434D-03. It= 8 PL= 0.269D-03 DiagD=F ESCF= 3.140551 Diff= 0.296D-02 RMSDP= 0.294D-03. It= 9 PL= 0.172D-03 DiagD=F ESCF= 3.140148 Diff=-0.402D-03 RMSDP= 0.531D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.139262 Diff=-0.887D-03 RMSDP= 0.103D-03. It= 11 PL= 0.336D-04 DiagD=F ESCF= 3.139692 Diff= 0.430D-03 RMSDP= 0.575D-04. It= 12 PL= 0.194D-04 DiagD=F ESCF= 3.139676 Diff=-0.159D-04 RMSDP= 0.862D-04. It= 13 PL= 0.124D-04 DiagD=F ESCF= 3.139651 Diff=-0.253D-04 RMSDP= 0.232D-04. 4-point extrapolation. It= 14 PL= 0.771D-05 DiagD=F ESCF= 3.139659 Diff= 0.841D-05 RMSDP= 0.150D-04. It= 15 PL= 0.836D-05 DiagD=F ESCF= 3.139659 Diff=-0.611D-06 RMSDP= 0.572D-04. It= 16 PL= 0.289D-05 DiagD=F ESCF= 3.139648 Diff=-0.104D-04 RMSDP= 0.341D-05. It= 17 PL= 0.642D-05 DiagD=F ESCF= 3.139657 Diff= 0.885D-05 RMSDP= 0.537D-05. It= 18 PL= 0.199D-05 DiagD=F ESCF= 3.139657 Diff=-0.126D-06 RMSDP= 0.628D-05. It= 19 PL= 0.106D-05 DiagD=F ESCF= 3.139657 Diff=-0.139D-06 RMSDP= 0.228D-05. It= 20 PL= 0.744D-06 DiagD=F ESCF= 3.139657 Diff= 0.229D-07 RMSDP= 0.151D-05. 3-point extrapolation. It= 21 PL= 0.507D-06 DiagD=F ESCF= 3.139657 Diff=-0.107D-07 RMSDP= 0.376D-05. It= 22 PL= 0.208D-05 DiagD=F ESCF= 3.139657 Diff=-0.632D-08 RMSDP= 0.159D-05. It= 23 PL= 0.649D-06 DiagD=F ESCF= 3.139657 Diff= 0.126D-07 RMSDP= 0.138D-05. It= 24 PL= 0.452D-06 DiagD=F ESCF= 3.139657 Diff=-0.877D-08 RMSDP= 0.279D-05. It= 25 PL= 0.305D-06 DiagD=F ESCF= 3.139657 Diff=-0.237D-07 RMSDP= 0.432D-06. It= 26 PL= 0.174D-06 DiagD=F ESCF= 3.139657 Diff= 0.132D-07 RMSDP= 0.219D-06. It= 27 PL= 0.854D-07 DiagD=F ESCF= 3.139657 Diff=-0.224D-09 RMSDP= 0.302D-06. It= 28 PL= 0.469D-07 DiagD=F ESCF= 3.139657 Diff=-0.323D-09 RMSDP= 0.907D-07. Energy= 0.115382520911 NIter= 29. Dipole moment= -0.187192 -0.031644 0.073072 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010787 -0.000480117 -0.003493766 2 1 -0.000683769 0.000538557 -0.000639837 3 6 0.002105865 0.001139335 -0.000310108 4 1 0.000581230 -0.002000684 0.004293149 5 6 -0.001586197 -0.000377733 0.000009597 6 1 -0.000888337 0.004655977 -0.003392023 7 1 -0.000330829 0.004756791 -0.002500720 8 6 0.001977638 -0.001686221 -0.006444926 9 1 -0.003225231 0.002159710 -0.003782638 10 1 0.000247518 -0.001544425 0.000223754 11 6 -0.000133162 0.001442090 0.002382218 12 1 0.000890856 -0.006194273 0.004615083 13 1 0.000592506 -0.000271560 -0.000188804 14 6 -0.003686568 0.000693161 0.002560897 15 1 0.002712891 -0.001287316 0.004089501 16 1 0.001436375 -0.001543291 0.002578623 ------------------------------------------------------------------- Cartesian Forces: Max 0.006444926 RMS 0.002558273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007305911 RMS 0.002364895 Search for a saddle point. Step number 10 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.06806 -0.00206 0.00037 0.00959 0.01299 Eigenvalues --- 0.01860 0.02193 0.03023 0.03369 0.03517 Eigenvalues --- 0.03843 0.04115 0.04593 0.05184 0.09209 Eigenvalues --- 0.09273 0.09946 0.10196 0.11393 0.11524 Eigenvalues --- 0.13293 0.14515 0.15470 0.17646 0.19691 Eigenvalues --- 0.22184 0.24644 0.31976 0.35282 0.37436 Eigenvalues --- 0.37921 0.38886 0.40094 0.40472 0.40886 Eigenvalues --- 0.41545 0.42512 0.43785 0.45042 0.61045 Eigenvalues --- 0.95947 1.002491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00621 0.07929 -0.09618 0.00481 -0.08385 R6 R7 R8 R9 R10 1 -0.01191 -0.02052 -0.07109 0.40045 0.10080 R11 R12 R13 R14 R15 1 0.20953 0.21483 0.02996 0.10216 -0.00680 R16 R17 R18 R19 R20 1 -0.00617 0.48414 0.13962 0.17640 0.04991 R21 R22 R23 R24 A1 1 -0.02842 -0.01377 -0.02032 -0.02151 -0.04126 A2 A3 A4 A5 A6 1 -0.00026 0.03631 -0.03462 0.00457 0.02268 A7 A8 A9 A10 A11 1 0.02563 0.04984 0.05775 0.02677 0.07421 A12 A13 A14 A15 A16 1 0.00717 0.08529 0.04970 -0.00411 0.07695 A17 A18 D1 D2 D3 1 0.04536 0.00475 0.02252 -0.04405 0.05950 D4 D5 D6 D7 D8 1 -0.00707 0.21330 -0.08550 0.17221 -0.12658 D9 D10 D11 D12 D13 1 -0.20378 0.08792 -0.27502 0.01668 0.31114 D14 D15 D16 1 0.05405 0.04898 -0.20811 RFO step: Lambda0=3.355980030D-04 Lambda=-1.35446488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.09920539 RMS(Int)= 0.00535086 Iteration 2 RMS(Cart)= 0.00758056 RMS(Int)= 0.00119021 Iteration 3 RMS(Cart)= 0.00004502 RMS(Int)= 0.00119002 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00119002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08122 0.00040 0.00000 0.00059 0.00059 2.08181 R2 2.63490 0.00180 0.00000 0.00102 0.00176 2.63666 R3 2.61325 -0.00017 0.00000 0.00397 0.00398 2.61723 R4 2.08066 0.00041 0.00000 0.00061 0.00061 2.08127 R5 2.61875 -0.00162 0.00000 -0.00227 -0.00146 2.61729 R6 2.07713 0.00250 0.00000 0.00779 0.00675 2.08388 R7 2.07965 0.00229 0.00000 0.00206 0.00098 2.08063 R8 2.61433 0.00485 0.00000 0.00139 0.00311 2.61743 R9 4.05296 0.00190 0.00000 -0.05318 -0.05604 3.99691 R10 4.67713 -0.00373 0.00000 -0.10030 -0.10077 4.57635 R11 4.88926 -0.00014 0.00000 -0.02750 -0.02755 4.86171 R12 5.54177 -0.00292 0.00000 -0.02678 -0.03020 5.51157 R13 4.66397 -0.00457 0.00000 -0.13059 -0.12838 4.53559 R14 4.70928 -0.00486 0.00000 -0.07745 -0.07532 4.63395 R15 2.07707 0.00287 0.00000 0.00393 0.00385 2.08093 R16 2.07793 0.00099 0.00000 -0.00238 -0.00238 2.07554 R17 4.06398 0.00731 0.00000 0.01781 0.01614 4.08012 R18 4.69065 -0.00525 0.00000 -0.07479 -0.07404 4.61661 R19 4.97218 -0.00119 0.00000 -0.02835 -0.02524 4.94695 R20 4.74844 -0.00654 0.00000 -0.13951 -0.13934 4.60911 R21 2.08152 0.00043 0.00000 -0.00288 -0.00265 2.07887 R22 2.07866 0.00012 0.00000 -0.00153 -0.00150 2.07717 R23 2.08027 0.00192 0.00000 -0.00138 -0.00173 2.07854 R24 2.07703 0.00070 0.00000 0.00244 0.00059 2.07762 A1 2.06889 -0.00002 0.00000 -0.00262 -0.00278 2.06612 A2 2.08816 0.00022 0.00000 -0.00116 -0.00113 2.08704 A3 2.11469 -0.00037 0.00000 0.00364 0.00369 2.11838 A4 2.07281 0.00051 0.00000 -0.00273 -0.00324 2.06957 A5 2.11439 -0.00094 0.00000 -0.00252 -0.00189 2.11250 A6 2.08928 0.00031 0.00000 0.00210 0.00157 2.09086 A7 2.00718 -0.00094 0.00000 0.00828 0.00754 2.01472 A8 2.08083 0.00033 0.00000 -0.00757 -0.00657 2.07426 A9 2.06154 0.00211 0.00000 0.01500 0.01603 2.07757 A10 2.08780 -0.00144 0.00000 -0.01443 -0.01433 2.07347 A11 2.08709 0.00110 0.00000 0.02084 0.02083 2.10791 A12 2.01433 -0.00004 0.00000 -0.00350 -0.00352 2.01081 A13 2.10994 0.00079 0.00000 0.00630 0.00592 2.11586 A14 2.07548 0.00117 0.00000 0.00797 0.00773 2.08321 A15 1.99310 -0.00017 0.00000 0.00225 0.00202 1.99512 A16 2.10845 -0.00015 0.00000 0.00053 0.00051 2.10896 A17 2.08695 0.00101 0.00000 -0.00364 -0.00234 2.08461 A18 1.99044 0.00019 0.00000 0.01318 0.01286 2.00330 D1 -0.13196 0.00122 0.00000 0.03407 0.03372 -0.09823 D2 2.88515 0.00009 0.00000 0.00515 0.00450 2.88964 D3 -3.11102 0.00237 0.00000 0.03516 0.03538 -3.07564 D4 -0.09391 0.00124 0.00000 0.00624 0.00615 -0.08776 D5 2.70996 0.00102 0.00000 -0.01415 -0.01321 2.69674 D6 0.05531 -0.00150 0.00000 -0.04130 -0.04323 0.01208 D7 -0.59594 -0.00017 0.00000 -0.01538 -0.01503 -0.61097 D8 3.03260 -0.00268 0.00000 -0.04253 -0.04505 2.98755 D9 0.75089 -0.00341 0.00000 -0.06060 -0.06009 0.69080 D10 -2.89373 0.00056 0.00000 -0.02297 -0.02277 -2.91650 D11 -2.51634 -0.00454 0.00000 -0.09013 -0.09001 -2.60635 D12 0.12222 -0.00056 0.00000 -0.05251 -0.05269 0.06953 D13 2.57679 0.00139 0.00000 -0.00489 -0.00304 2.57375 D14 -0.09221 0.00228 0.00000 -0.01084 -0.00912 -0.10134 D15 -0.00623 -0.00119 0.00000 -0.03755 -0.03913 -0.04536 D16 -2.67524 -0.00030 0.00000 -0.04349 -0.04521 -2.72045 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.002365 0.000300 NO Maximum Displacement 0.326177 0.001800 NO RMS Displacement 0.094977 0.001200 NO Predicted change in Energy=-3.854688D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.482741 0.730103 0.983432 2 1 0 -3.521265 0.679809 1.347520 3 6 0 -1.697279 1.817456 1.367438 4 1 0 -2.168405 2.631359 1.940672 5 6 0 0.119674 0.082315 2.352042 6 1 0 1.194372 0.188726 2.129025 7 1 0 -0.214096 0.535791 3.298196 8 6 0 -0.559454 -1.019160 1.858082 9 1 0 -1.389339 -1.439004 2.447674 10 1 0 -0.065256 -1.725178 1.177172 11 6 0 -0.322566 1.799949 1.199782 12 1 0 0.136690 1.366552 0.298974 13 1 0 0.290800 2.564430 1.697343 14 6 0 -1.934147 -0.360316 0.329064 15 1 0 -1.110070 -0.231498 -0.387955 16 1 0 -2.546397 -1.259664 0.170729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101645 0.000000 3 C 1.395260 2.149782 0.000000 4 H 2.151718 2.447572 1.101360 0.000000 5 C 3.010862 3.823938 2.698422 3.449950 0.000000 6 H 3.889297 4.805116 3.405059 4.160553 1.102740 7 H 3.246943 3.842296 2.751422 3.170741 1.101022 8 C 2.742985 3.452461 3.095444 3.990217 1.385085 9 H 2.836292 3.200752 3.444745 4.175146 2.144919 10 H 3.451111 4.213902 3.905120 4.897508 2.163690 11 C 2.420276 3.392376 1.385010 2.155755 2.115076 12 H 2.781181 3.866743 2.169879 3.099737 2.421702 13 H 3.401023 4.266850 2.149248 2.472120 2.572704 14 C 1.384979 2.153615 2.424257 3.406212 2.916598 15 H 2.165549 3.107445 2.761238 3.839078 3.019657 16 H 2.150281 2.469161 3.409074 4.291344 3.696887 6 7 8 9 10 6 H 0.000000 7 H 1.863115 0.000000 8 C 2.146696 2.147341 0.000000 9 H 3.070277 2.450387 1.101180 0.000000 10 H 2.481071 3.103688 1.098331 1.857220 0.000000 11 C 2.400132 2.452183 2.904626 3.631261 3.534578 12 H 2.419722 3.131860 2.933778 3.849262 3.220374 13 H 2.578131 2.633064 3.686582 4.406058 4.335676 14 C 3.650881 3.546452 2.159109 2.439035 2.464728 15 H 3.438346 3.870298 2.443004 3.094649 2.402569 16 H 4.463867 4.294686 2.617813 2.560356 2.717662 11 12 13 14 15 11 C 0.000000 12 H 1.100093 0.000000 13 H 1.099189 1.847728 0.000000 14 C 2.832329 2.696543 3.921316 0.000000 15 H 2.695894 2.140103 3.758738 1.099915 0.000000 16 H 3.919898 3.756649 5.000393 1.099430 1.852644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.196045 0.764027 -0.325163 2 1 0 -1.705507 1.299099 -1.142334 3 6 0 -1.305863 -0.625916 -0.272757 4 1 0 -1.971886 -1.129232 -0.991144 5 6 0 1.388055 -0.780797 -0.290039 6 1 0 1.930334 -1.425769 0.421284 7 1 0 1.184559 -1.229384 -1.274727 8 6 0 1.538506 0.592823 -0.195208 9 1 0 1.493476 1.196216 -1.115255 10 1 0 2.108709 1.040054 0.630130 11 6 0 -0.466786 -1.378711 0.531917 12 1 0 -0.180913 -1.035009 1.537078 13 1 0 -0.427179 -2.469016 0.398186 14 6 0 -0.318177 1.449513 0.498016 15 1 0 -0.120676 1.104203 1.523476 16 1 0 -0.149053 2.523207 0.332715 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3597644 3.8081052 2.4390446 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.5658773181 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.730D+00 DiagD=T ESCF= 99.654851 Diff= 0.953D+02 RMSDP= 0.243D+00. It= 2 PL= 0.495D-01 DiagD=T ESCF= 19.515243 Diff=-0.801D+02 RMSDP= 0.451D-01. It= 3 PL= 0.269D-01 DiagD=F ESCF= 5.879701 Diff=-0.136D+02 RMSDP= 0.408D-01. It= 4 PL= 0.745D-02 DiagD=F ESCF= -0.616276 Diff=-0.650D+01 RMSDP= 0.686D-02. It= 5 PL= 0.504D-02 DiagD=F ESCF= 3.149070 Diff= 0.377D+01 RMSDP= 0.317D-02. It= 6 PL= 0.167D-02 DiagD=F ESCF= 3.091951 Diff=-0.571D-01 RMSDP= 0.164D-02. It= 7 PL= 0.453D-03 DiagD=F ESCF= 3.080258 Diff=-0.117D-01 RMSDP= 0.460D-03. It= 8 PL= 0.196D-03 DiagD=F ESCF= 3.082981 Diff= 0.272D-02 RMSDP= 0.313D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 3.082524 Diff=-0.457D-03 RMSDP= 0.560D-03. It= 10 PL= 0.558D-04 DiagD=F ESCF= 3.081531 Diff=-0.993D-03 RMSDP= 0.111D-03. It= 11 PL= 0.291D-04 DiagD=F ESCF= 3.082004 Diff= 0.473D-03 RMSDP= 0.626D-04. It= 12 PL= 0.215D-04 DiagD=F ESCF= 3.081985 Diff=-0.188D-04 RMSDP= 0.111D-03. It= 13 PL= 0.133D-04 DiagD=F ESCF= 3.081945 Diff=-0.396D-04 RMSDP= 0.223D-04. 4-point extrapolation. It= 14 PL= 0.626D-05 DiagD=F ESCF= 3.081964 Diff= 0.184D-04 RMSDP= 0.129D-04. It= 15 PL= 0.597D-05 DiagD=F ESCF= 3.081965 Diff= 0.117D-05 RMSDP= 0.446D-04. It= 16 PL= 0.197D-05 DiagD=F ESCF= 3.081957 Diff=-0.780D-05 RMSDP= 0.164D-05. It= 17 PL= 0.355D-05 DiagD=F ESCF= 3.081962 Diff= 0.493D-05 RMSDP= 0.300D-05. It= 18 PL= 0.110D-05 DiagD=F ESCF= 3.081962 Diff=-0.390D-07 RMSDP= 0.341D-05. It= 19 PL= 0.546D-06 DiagD=F ESCF= 3.081962 Diff=-0.408D-07 RMSDP= 0.120D-05. It= 20 PL= 0.353D-06 DiagD=F ESCF= 3.081962 Diff= 0.756D-08 RMSDP= 0.785D-06. 3-point extrapolation. It= 21 PL= 0.258D-06 DiagD=F ESCF= 3.081962 Diff=-0.289D-08 RMSDP= 0.194D-05. It= 22 PL= 0.106D-05 DiagD=F ESCF= 3.081962 Diff=-0.174D-08 RMSDP= 0.823D-06. It= 23 PL= 0.320D-06 DiagD=F ESCF= 3.081962 Diff= 0.346D-08 RMSDP= 0.719D-06. It= 24 PL= 0.221D-06 DiagD=F ESCF= 3.081962 Diff=-0.237D-08 RMSDP= 0.165D-05. It= 25 PL= 0.147D-06 DiagD=F ESCF= 3.081962 Diff=-0.798D-08 RMSDP= 0.188D-06. It= 26 PL= 0.638D-07 DiagD=F ESCF= 3.081962 Diff= 0.507D-08 RMSDP= 0.792D-07. Energy= 0.113262236892 NIter= 27. Dipole moment= 0.203698 -0.026416 0.053525 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001146478 -0.002225319 -0.003264551 2 1 -0.000367710 0.000258974 -0.000542026 3 6 0.000275161 -0.000663223 -0.000271775 4 1 0.000583142 -0.001138247 0.002467698 5 6 0.004216892 -0.001767901 -0.001938697 6 1 -0.001768236 0.002878189 -0.000938391 7 1 0.000294535 0.001827865 -0.001939553 8 6 -0.005261674 0.003474100 -0.000626763 9 1 -0.001313920 0.000480599 -0.002997106 10 1 -0.000582270 0.001361500 -0.001582919 11 6 -0.000488509 0.000185757 0.001769920 12 1 0.000391925 -0.003567248 0.001896436 13 1 0.000389498 0.000186407 0.000137811 14 6 -0.001035753 0.000442619 0.004147123 15 1 0.002031477 -0.001165911 0.002625307 16 1 0.001488965 -0.000568160 0.001057485 ------------------------------------------------------------------- Cartesian Forces: Max 0.005261674 RMS 0.001937878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008928748 RMS 0.002195919 Search for a saddle point. Step number 11 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.07089 0.00044 0.00465 0.01171 0.01430 Eigenvalues --- 0.01828 0.02342 0.02984 0.03361 0.03492 Eigenvalues --- 0.03843 0.04124 0.04571 0.05175 0.09230 Eigenvalues --- 0.09283 0.09945 0.10275 0.11481 0.11885 Eigenvalues --- 0.13672 0.14795 0.15424 0.17653 0.19737 Eigenvalues --- 0.22412 0.25260 0.32349 0.35258 0.37420 Eigenvalues --- 0.37892 0.38848 0.40144 0.40477 0.40871 Eigenvalues --- 0.41535 0.42525 0.43800 0.45308 0.60943 Eigenvalues --- 0.96209 1.002221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00571 0.07667 -0.09256 0.00444 -0.08180 R6 R7 R8 R9 R10 1 -0.01155 -0.02154 -0.06542 0.41358 0.16680 R11 R12 R13 R14 R15 1 0.21761 0.20940 0.08635 0.15723 -0.00336 R16 R17 R18 R19 R20 1 -0.00596 0.49197 0.19090 0.20313 0.10401 R21 R22 R23 R24 A1 1 -0.02647 -0.01248 -0.02005 -0.02375 -0.03850 A2 A3 A4 A5 A6 1 0.00055 0.03319 -0.03142 0.00226 0.02239 A7 A8 A9 A10 A11 1 0.01713 0.04085 0.04999 0.01705 0.07190 A12 A13 A14 A15 A16 1 0.00584 0.07936 0.04045 -0.01069 0.07128 A17 A18 D1 D2 D3 1 0.04225 -0.00274 -0.00908 -0.05756 0.02437 D4 D5 D6 D7 D8 1 -0.02411 0.20877 -0.06708 0.17137 -0.10447 D9 D10 D11 D12 D13 1 -0.16154 0.10441 -0.21531 0.05063 0.26945 D14 D15 D16 1 0.03973 0.04109 -0.18863 RFO step: Lambda0=6.228762941D-05 Lambda=-6.25474869D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.07295768 RMS(Int)= 0.00286490 Iteration 2 RMS(Cart)= 0.00334347 RMS(Int)= 0.00064519 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00064518 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00064518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08181 0.00016 0.00000 0.00122 0.00122 2.08302 R2 2.63666 0.00065 0.00000 0.00701 0.00734 2.64400 R3 2.61723 -0.00356 0.00000 -0.01325 -0.01325 2.60398 R4 2.08127 0.00019 0.00000 0.00093 0.00093 2.08220 R5 2.61729 0.00004 0.00000 -0.00684 -0.00650 2.61079 R6 2.08388 -0.00116 0.00000 -0.00606 -0.00651 2.07736 R7 2.08063 -0.00020 0.00000 -0.00320 -0.00374 2.07689 R8 2.61743 -0.00382 0.00000 -0.00981 -0.00887 2.60856 R9 3.99691 -0.00138 0.00000 0.02381 0.02228 4.01919 R10 4.57635 -0.00300 0.00000 -0.08190 -0.08213 4.49422 R11 4.86171 -0.00133 0.00000 0.02081 0.02091 4.88262 R12 5.51157 0.00539 0.00000 0.00576 0.00400 5.51557 R13 4.53559 -0.00021 0.00000 -0.02074 -0.01975 4.51584 R14 4.63395 -0.00157 0.00000 -0.06263 -0.06151 4.57245 R15 2.08093 -0.00156 0.00000 -0.00497 -0.00492 2.07601 R16 2.07554 -0.00016 0.00000 0.00212 0.00212 2.07767 R17 4.08012 -0.00893 0.00000 -0.04515 -0.04564 4.03448 R18 4.61661 -0.00231 0.00000 -0.09845 -0.09807 4.51854 R19 4.94695 -0.00263 0.00000 -0.05428 -0.05277 4.89418 R20 4.60911 0.00164 0.00000 -0.05457 -0.05469 4.55442 R21 2.07887 0.00148 0.00000 -0.00001 0.00009 2.07896 R22 2.07717 0.00120 0.00000 -0.00206 -0.00212 2.07505 R23 2.07854 0.00075 0.00000 -0.00150 -0.00167 2.07687 R24 2.07762 0.00103 0.00000 -0.00112 -0.00201 2.07562 A1 2.06612 0.00017 0.00000 -0.00624 -0.00630 2.05982 A2 2.08704 -0.00038 0.00000 -0.00239 -0.00236 2.08468 A3 2.11838 0.00017 0.00000 0.00696 0.00688 2.12526 A4 2.06957 -0.00039 0.00000 -0.00678 -0.00701 2.06256 A5 2.11250 0.00123 0.00000 0.00655 0.00676 2.11926 A6 2.09086 -0.00079 0.00000 -0.00289 -0.00312 2.08774 A7 2.01472 -0.00147 0.00000 0.00053 -0.00088 2.01384 A8 2.07426 0.00258 0.00000 0.02301 0.02244 2.09670 A9 2.07757 0.00080 0.00000 0.01290 0.01245 2.09003 A10 2.07347 0.00445 0.00000 0.02499 0.02459 2.09806 A11 2.10791 -0.00113 0.00000 -0.01019 -0.01050 2.09741 A12 2.01081 -0.00084 0.00000 0.00438 0.00404 2.01485 A13 2.11586 -0.00031 0.00000 0.00089 0.00049 2.11635 A14 2.08321 0.00006 0.00000 0.01429 0.01403 2.09724 A15 1.99512 0.00034 0.00000 0.00306 0.00271 1.99783 A16 2.10896 0.00047 0.00000 0.01290 0.01252 2.12147 A17 2.08461 0.00027 0.00000 0.00786 0.00810 2.09271 A18 2.00330 -0.00030 0.00000 -0.00150 -0.00204 2.00126 D1 -0.09823 0.00142 0.00000 0.07045 0.07032 -0.02792 D2 2.88964 0.00177 0.00000 0.04697 0.04667 2.93632 D3 -3.07564 0.00171 0.00000 0.08238 0.08254 -2.99310 D4 -0.08776 0.00206 0.00000 0.05890 0.05890 -0.02886 D5 2.69674 0.00145 0.00000 0.02491 0.02545 2.72220 D6 0.01208 0.00044 0.00000 -0.02277 -0.02375 -0.01167 D7 -0.61097 0.00120 0.00000 0.01250 0.01272 -0.59825 D8 2.98755 0.00020 0.00000 -0.03519 -0.03648 2.95107 D9 0.69080 -0.00146 0.00000 -0.06848 -0.06825 0.62255 D10 -2.91650 -0.00115 0.00000 -0.02266 -0.02243 -2.93893 D11 -2.60635 -0.00107 0.00000 -0.09257 -0.09255 -2.69890 D12 0.06953 -0.00076 0.00000 -0.04675 -0.04673 0.02280 D13 2.57375 0.00546 0.00000 0.12036 0.12135 2.69510 D14 -0.10134 -0.00032 0.00000 0.07279 0.07376 -0.02758 D15 -0.04536 0.00195 0.00000 0.04483 0.04378 -0.00158 D16 -2.72045 -0.00384 0.00000 -0.00274 -0.00381 -2.72427 Item Value Threshold Converged? Maximum Force 0.008929 0.000450 NO RMS Force 0.002196 0.000300 NO Maximum Displacement 0.219119 0.001800 NO RMS Displacement 0.072506 0.001200 NO Predicted change in Energy=-2.450713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.479750 0.718158 0.950952 2 1 0 -3.532166 0.669911 1.275192 3 6 0 -1.708530 1.803379 1.381206 4 1 0 -2.194443 2.573509 2.001581 5 6 0 0.157710 0.070219 2.329728 6 1 0 1.205566 0.172245 2.013448 7 1 0 -0.098144 0.562516 3.278455 8 6 0 -0.600146 -0.993985 1.884073 9 1 0 -1.455187 -1.349597 2.475105 10 1 0 -0.166757 -1.729089 1.190824 11 6 0 -0.335987 1.818878 1.224285 12 1 0 0.142547 1.372634 0.339875 13 1 0 0.268862 2.581550 1.732460 14 6 0 -1.914305 -0.369537 0.321676 15 1 0 -1.049071 -0.261272 -0.347294 16 1 0 -2.509679 -1.277849 0.157624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102289 0.000000 3 C 1.399143 2.149799 0.000000 4 H 2.151174 2.437382 1.101851 0.000000 5 C 3.045824 3.884181 2.717791 3.450618 0.000000 6 H 3.874077 4.820664 3.398865 4.162483 1.099292 7 H 3.333698 3.977073 2.780762 3.173164 1.099045 8 C 2.708332 3.425789 3.050678 3.909297 1.380392 9 H 2.765571 3.135609 3.346946 4.020134 2.153705 10 H 3.375869 4.133800 3.858968 4.825058 2.154040 11 C 2.425287 3.396805 1.381572 2.151166 2.126864 12 H 2.770955 3.856443 2.167118 3.108841 2.378241 13 H 3.411430 4.279168 2.153836 2.477975 2.583771 14 C 1.377968 2.146420 2.426213 3.400305 2.918716 15 H 2.166002 3.108911 2.772252 3.855525 2.955106 16 H 2.148093 2.467429 3.410711 4.281647 3.694629 6 7 8 9 10 6 H 0.000000 7 H 1.858013 0.000000 8 C 2.153468 2.149187 0.000000 9 H 3.099796 2.478531 1.098578 0.000000 10 H 2.484965 3.100704 1.099454 1.858344 0.000000 11 C 2.389679 2.419634 2.901258 3.585581 3.552158 12 H 2.317712 3.057691 2.921819 3.810840 3.231171 13 H 2.600216 2.569297 3.682745 4.356349 4.366319 14 C 3.590155 3.593008 2.134955 2.410096 2.378597 15 H 3.293087 3.837830 2.391108 3.052100 2.301905 16 H 4.398852 4.352244 2.589888 2.547120 2.600078 11 12 13 14 15 11 C 0.000000 12 H 1.100141 0.000000 13 H 1.098068 1.848440 0.000000 14 C 2.845163 2.695576 3.932613 0.000000 15 H 2.702845 2.135837 3.760846 1.099033 0.000000 16 H 3.930957 3.754008 5.009527 1.098369 1.849797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.267829 -0.660799 -0.293742 2 1 0 1.854835 -1.158633 -1.082809 3 6 0 1.234225 0.737900 -0.283031 4 1 0 1.816881 1.278181 -1.046369 5 6 0 -1.481939 0.648487 -0.253880 6 1 0 -2.035762 1.188841 0.526980 7 1 0 -1.351360 1.191601 -1.200387 8 6 0 -1.439136 -0.731208 -0.244299 9 1 0 -1.276732 -1.285710 -1.178658 10 1 0 -1.936741 -1.293950 0.558513 11 6 0 0.341574 1.430920 0.511725 12 1 0 0.059730 1.062081 1.509137 13 1 0 0.198121 2.510134 0.368647 14 6 0 0.438395 -1.412594 0.509774 15 1 0 0.146156 -1.072003 1.513002 16 1 0 0.359176 -2.496777 0.352662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3506071 3.8519817 2.4437231 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8686764411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.728D+00 DiagD=T ESCF= 100.373536 Diff= 0.960D+02 RMSDP= 0.243D+00. It= 2 PL= 0.432D-01 DiagD=T ESCF= 19.650445 Diff=-0.807D+02 RMSDP= 0.451D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 5.949845 Diff=-0.137D+02 RMSDP= 0.412D-01. It= 4 PL= 0.549D-02 DiagD=F ESCF= -0.707651 Diff=-0.666D+01 RMSDP= 0.687D-02. It= 5 PL= 0.473D-02 DiagD=F ESCF= 3.108817 Diff= 0.382D+01 RMSDP= 0.317D-02. It= 6 PL= 0.165D-02 DiagD=F ESCF= 3.051704 Diff=-0.571D-01 RMSDP= 0.171D-02. It= 7 PL= 0.559D-03 DiagD=F ESCF= 3.038898 Diff=-0.128D-01 RMSDP= 0.578D-03. It= 8 PL= 0.274D-03 DiagD=F ESCF= 3.040815 Diff= 0.192D-02 RMSDP= 0.396D-03. It= 9 PL= 0.180D-03 DiagD=F ESCF= 3.040085 Diff=-0.730D-03 RMSDP= 0.744D-03. It= 10 PL= 0.777D-04 DiagD=F ESCF= 3.038361 Diff=-0.172D-02 RMSDP= 0.130D-03. 4-point extrapolation. It= 11 PL= 0.446D-04 DiagD=F ESCF= 3.039256 Diff= 0.895D-03 RMSDP= 0.668D-04. It= 12 PL= 0.168D-04 DiagD=F ESCF= 3.039359 Diff= 0.103D-03 RMSDP= 0.815D-04. It= 13 PL= 0.128D-04 DiagD=F ESCF= 3.039212 Diff=-0.148D-03 RMSDP= 0.304D-04. It= 14 PL= 0.905D-05 DiagD=F ESCF= 3.039214 Diff= 0.272D-05 RMSDP= 0.208D-04. 3-point extrapolation. It= 15 PL= 0.641D-05 DiagD=F ESCF= 3.039212 Diff=-0.206D-05 RMSDP= 0.469D-04. It= 16 PL= 0.238D-04 DiagD=F ESCF= 3.039211 Diff=-0.147D-05 RMSDP= 0.226D-04. It= 17 PL= 0.826D-05 DiagD=F ESCF= 3.039214 Diff= 0.286D-05 RMSDP= 0.194D-04. It= 18 PL= 0.560D-05 DiagD=F ESCF= 3.039212 Diff=-0.174D-05 RMSDP= 0.405D-04. It= 19 PL= 0.443D-05 DiagD=F ESCF= 3.039207 Diff=-0.493D-05 RMSDP= 0.554D-05. 4-point extrapolation. It= 20 PL= 0.265D-05 DiagD=F ESCF= 3.039210 Diff= 0.290D-05 RMSDP= 0.247D-05. It= 21 PL= 0.708D-06 DiagD=F ESCF= 3.039210 Diff= 0.251D-06 RMSDP= 0.256D-05. It= 22 PL= 0.623D-06 DiagD=F ESCF= 3.039210 Diff=-0.303D-06 RMSDP= 0.122D-05. It= 23 PL= 0.388D-06 DiagD=F ESCF= 3.039210 Diff=-0.254D-08 RMSDP= 0.863D-06. 3-point extrapolation. It= 24 PL= 0.262D-06 DiagD=F ESCF= 3.039210 Diff=-0.354D-08 RMSDP= 0.190D-05. It= 25 PL= 0.102D-05 DiagD=F ESCF= 3.039210 Diff=-0.266D-08 RMSDP= 0.942D-06. It= 26 PL= 0.357D-06 DiagD=F ESCF= 3.039210 Diff= 0.515D-08 RMSDP= 0.810D-06. It= 27 PL= 0.239D-06 DiagD=F ESCF= 3.039210 Diff=-0.303D-08 RMSDP= 0.167D-05. It= 28 PL= 0.188D-06 DiagD=F ESCF= 3.039210 Diff=-0.843D-08 RMSDP= 0.235D-06. 4-point extrapolation. It= 29 PL= 0.104D-06 DiagD=F ESCF= 3.039210 Diff= 0.490D-08 RMSDP= 0.106D-06. It= 30 PL= 0.316D-07 DiagD=F ESCF= 3.039210 Diff= 0.437D-09 RMSDP= 0.108D-06. It= 31 PL= 0.350D-07 DiagD=F ESCF= 3.039210 Diff=-0.537D-09 RMSDP= 0.532D-07. Energy= 0.111691092135 NIter= 32. Dipole moment= -0.204851 -0.009331 0.054468 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001155566 0.000511539 -0.000463153 2 1 -0.000172727 0.000152404 -0.000012114 3 6 0.003159359 0.000428377 0.000464677 4 1 0.000172424 -0.000309657 0.000660159 5 6 -0.000408647 -0.003645333 0.001002944 6 1 0.000342971 0.000470342 -0.000466304 7 1 -0.000068770 0.001087967 -0.000133394 8 6 0.002747286 0.000013748 0.000974528 9 1 -0.000645386 0.000090091 -0.000069185 10 1 0.000473114 -0.000649597 0.000226982 11 6 -0.003782876 0.002185665 -0.002100048 12 1 0.000076417 -0.001476403 0.000302821 13 1 0.000015333 0.000401903 0.000555966 14 6 -0.002223553 0.001204672 -0.001556804 15 1 0.001505060 0.000153944 0.000579655 16 1 -0.000034442 -0.000619663 0.000033272 ------------------------------------------------------------------- Cartesian Forces: Max 0.003782876 RMS 0.001264343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005309908 RMS 0.001105915 Search for a saddle point. Step number 12 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.07073 0.00032 0.00860 0.01158 0.01725 Eigenvalues --- 0.01854 0.02417 0.02993 0.03346 0.03480 Eigenvalues --- 0.03839 0.04120 0.04522 0.05141 0.09185 Eigenvalues --- 0.09279 0.09936 0.10277 0.11420 0.11916 Eigenvalues --- 0.13685 0.14870 0.15287 0.17570 0.19706 Eigenvalues --- 0.22467 0.25341 0.32422 0.35290 0.37372 Eigenvalues --- 0.37812 0.38833 0.40119 0.40464 0.40813 Eigenvalues --- 0.41524 0.42534 0.43787 0.45395 0.60934 Eigenvalues --- 0.96146 0.998441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00608 0.07812 -0.09403 0.00475 -0.08579 R6 R7 R8 R9 R10 1 -0.01155 -0.02080 -0.07008 0.41463 0.11454 R11 R12 R13 R14 R15 1 0.22420 0.20457 0.05962 0.11385 -0.00550 R16 R17 R18 R19 R20 1 -0.00520 0.47032 0.13553 0.16963 0.06072 R21 R22 R23 R24 A1 1 -0.02744 -0.01381 -0.02070 -0.02170 -0.04070 A2 A3 A4 A5 A6 1 -0.00079 0.03592 -0.03487 0.00323 0.02157 A7 A8 A9 A10 A11 1 0.01084 0.04218 0.04972 0.02184 0.06644 A12 A13 A14 A15 A16 1 0.00239 0.07646 0.04339 -0.01426 0.07170 A17 A18 D1 D2 D3 1 0.03839 -0.00633 0.03136 -0.03145 0.06804 D4 D5 D6 D7 D8 1 0.00522 0.21416 -0.08270 0.17312 -0.12373 D9 D10 D11 D12 D13 1 -0.20100 0.08997 -0.27036 0.02062 0.32305 D14 D15 D16 1 0.07430 0.05872 -0.19003 RFO step: Lambda0=1.768514609D-04 Lambda=-3.58475229D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01858058 RMS(Int)= 0.00017381 Iteration 2 RMS(Cart)= 0.00023102 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08302 0.00015 0.00000 -0.00061 -0.00061 2.08241 R2 2.64400 0.00020 0.00000 -0.00264 -0.00265 2.64135 R3 2.60398 0.00072 0.00000 0.00922 0.00921 2.61320 R4 2.08220 0.00008 0.00000 0.00060 0.00060 2.08279 R5 2.61079 -0.00283 0.00000 -0.01089 -0.01089 2.59990 R6 2.07736 0.00029 0.00000 0.00280 0.00281 2.08017 R7 2.07689 0.00057 0.00000 0.00072 0.00073 2.07762 R8 2.60856 0.00044 0.00000 0.00174 0.00173 2.61030 R9 4.01919 0.00222 0.00000 -0.00375 -0.00374 4.01545 R10 4.49422 -0.00026 0.00000 -0.01256 -0.01255 4.48168 R11 4.88262 -0.00030 0.00000 -0.00942 -0.00942 4.87320 R12 5.51557 -0.00203 0.00000 -0.05459 -0.05457 5.46100 R13 4.51584 0.00046 0.00000 0.00191 0.00190 4.51773 R14 4.57245 -0.00037 0.00000 -0.03333 -0.03334 4.53910 R15 2.07601 0.00087 0.00000 0.00092 0.00091 2.07693 R16 2.07767 0.00048 0.00000 0.00145 0.00145 2.07911 R17 4.03448 0.00531 0.00000 -0.03900 -0.03901 3.99547 R18 4.51854 -0.00108 0.00000 -0.06610 -0.06612 4.45242 R19 4.89418 0.00028 0.00000 -0.03700 -0.03700 4.85718 R20 4.55442 -0.00093 0.00000 -0.03813 -0.03812 4.51630 R21 2.07896 0.00051 0.00000 -0.00057 -0.00058 2.07839 R22 2.07505 0.00072 0.00000 0.00087 0.00086 2.07591 R23 2.07687 0.00133 0.00000 0.00267 0.00268 2.07955 R24 2.07562 0.00036 0.00000 0.00119 0.00119 2.07680 A1 2.05982 0.00096 0.00000 0.00517 0.00517 2.06499 A2 2.08468 0.00116 0.00000 0.00128 0.00129 2.08597 A3 2.12526 -0.00216 0.00000 -0.00636 -0.00638 2.11888 A4 2.06256 0.00084 0.00000 -0.00008 -0.00007 2.06248 A5 2.11926 -0.00144 0.00000 -0.00051 -0.00053 2.11873 A6 2.08774 0.00059 0.00000 -0.00008 -0.00008 2.08766 A7 2.01384 -0.00041 0.00000 0.00334 0.00334 2.01718 A8 2.09670 0.00031 0.00000 -0.00455 -0.00456 2.09214 A9 2.09003 0.00070 0.00000 0.00306 0.00305 2.09307 A10 2.09806 -0.00038 0.00000 -0.00367 -0.00375 2.09431 A11 2.09741 -0.00007 0.00000 -0.00022 -0.00030 2.09712 A12 2.01485 0.00012 0.00000 -0.00475 -0.00484 2.01001 A13 2.11635 0.00003 0.00000 0.00163 0.00161 2.11796 A14 2.09724 -0.00037 0.00000 -0.00121 -0.00123 2.09600 A15 1.99783 0.00059 0.00000 0.00443 0.00440 2.00224 A16 2.12147 -0.00070 0.00000 -0.00396 -0.00397 2.11750 A17 2.09271 0.00077 0.00000 -0.00157 -0.00157 2.09114 A18 2.00126 0.00017 0.00000 0.00384 0.00384 2.00510 D1 -0.02792 0.00011 0.00000 0.03756 0.03756 0.00964 D2 2.93632 0.00012 0.00000 0.03318 0.03318 2.96950 D3 -2.99310 0.00028 0.00000 0.03682 0.03682 -2.95628 D4 -0.02886 0.00030 0.00000 0.03244 0.03243 0.00357 D5 2.72220 0.00044 0.00000 -0.00933 -0.00934 2.71286 D6 -0.01167 -0.00028 0.00000 -0.00535 -0.00535 -0.01702 D7 -0.59825 0.00023 0.00000 -0.00821 -0.00822 -0.60647 D8 2.95107 -0.00049 0.00000 -0.00423 -0.00423 2.94684 D9 0.62255 -0.00100 0.00000 -0.01467 -0.01468 0.60787 D10 -2.93893 -0.00015 0.00000 -0.00012 -0.00011 -2.93904 D11 -2.69890 -0.00096 0.00000 -0.01911 -0.01913 -2.71803 D12 0.02280 -0.00011 0.00000 -0.00456 -0.00456 0.01825 D13 2.69510 0.00043 0.00000 0.00373 0.00374 2.69884 D14 -0.02758 0.00133 0.00000 0.02848 0.02845 0.00087 D15 -0.00158 -0.00097 0.00000 -0.00181 -0.00178 -0.00336 D16 -2.72427 -0.00007 0.00000 0.02294 0.02294 -2.70133 Item Value Threshold Converged? Maximum Force 0.005310 0.000450 NO RMS Force 0.001106 0.000300 NO Maximum Displacement 0.048665 0.001800 NO RMS Displacement 0.018539 0.001200 NO Predicted change in Energy=-9.376287D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.481815 0.727550 0.949982 2 1 0 -3.540890 0.687409 1.251768 3 6 0 -1.708168 1.806270 1.387605 4 1 0 -2.188698 2.566828 2.024326 5 6 0 0.152597 0.069625 2.315554 6 1 0 1.201415 0.170244 1.996855 7 1 0 -0.107157 0.571615 3.258569 8 6 0 -0.600746 -1.000886 1.874536 9 1 0 -1.456779 -1.351855 2.467802 10 1 0 -0.154651 -1.752832 1.206662 11 6 0 -0.342499 1.822773 1.221717 12 1 0 0.131764 1.375446 0.335935 13 1 0 0.265632 2.579767 1.735421 14 6 0 -1.906314 -0.369699 0.335898 15 1 0 -1.030278 -0.263286 -0.321541 16 1 0 -2.502888 -1.277299 0.168099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101965 0.000000 3 C 1.397740 2.151551 0.000000 4 H 2.150133 2.440796 1.102167 0.000000 5 C 3.039371 3.892961 2.709146 3.435477 0.000000 6 H 3.869459 4.828258 3.393146 4.151775 1.100778 7 H 3.315553 3.978842 2.754653 3.136406 1.099429 8 C 2.716747 3.447119 3.056732 3.908019 1.381309 9 H 2.770993 3.159249 3.347204 4.011041 2.152644 10 H 3.410846 4.174138 3.887591 4.844108 2.155317 11 C 2.418683 3.394063 1.375807 2.146218 2.124883 12 H 2.761814 3.847146 2.162631 3.107186 2.371602 13 H 3.405302 4.278381 2.148292 2.471309 2.578788 14 C 1.382843 2.151309 2.424910 3.399076 2.889837 15 H 2.169213 3.111638 2.768353 3.854163 2.909346 16 H 2.152024 2.472218 3.409864 4.280374 3.671153 6 7 8 9 10 6 H 0.000000 7 H 1.861554 0.000000 8 C 2.152741 2.152193 0.000000 9 H 3.099125 2.479220 1.099062 0.000000 10 H 2.482245 3.100909 1.100218 1.856554 0.000000 11 C 2.390682 2.401989 2.909625 3.587843 3.580568 12 H 2.314156 3.040562 2.924178 3.808740 3.259804 13 H 2.598045 2.547867 3.686603 4.354393 4.384933 14 C 3.564870 3.558798 2.114311 2.389921 2.395748 15 H 3.247055 3.790304 2.356121 3.024454 2.306702 16 H 4.377395 4.325392 2.570306 2.527555 2.611314 11 12 13 14 15 11 C 0.000000 12 H 1.099835 0.000000 13 H 1.098523 1.851181 0.000000 14 C 2.834983 2.683150 3.921143 0.000000 15 H 2.684461 2.113778 3.740779 1.100450 0.000000 16 H 3.922734 3.742541 4.999816 1.098997 1.853794 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.199164 0.787763 -0.283140 2 1 0 -1.752663 1.353484 -1.049902 3 6 0 -1.306148 -0.605876 -0.281332 4 1 0 -1.932990 -1.080638 -1.053628 5 6 0 1.396384 -0.793441 -0.256579 6 1 0 1.895850 -1.390806 0.521496 7 1 0 1.190893 -1.319370 -1.199933 8 6 0 1.509609 0.583177 -0.245642 9 1 0 1.397421 1.151151 -1.179856 10 1 0 2.098154 1.083126 0.538032 11 6 0 -0.494799 -1.385937 0.509910 12 1 0 -0.170640 -1.048411 1.505216 13 1 0 -0.460257 -2.473619 0.359888 14 6 0 -0.270637 1.440169 0.507087 15 1 0 0.002794 1.058238 1.502253 16 1 0 -0.080022 2.511714 0.354603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776871 3.8604470 2.4497312 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0267333661 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.730D+00 DiagD=T ESCF= 100.621907 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.434D-01 DiagD=T ESCF= 19.837086 Diff=-0.808D+02 RMSDP= 0.454D-01. It= 3 PL= 0.243D-01 DiagD=F ESCF= 5.988461 Diff=-0.138D+02 RMSDP= 0.411D-01. It= 4 PL= 0.641D-02 DiagD=F ESCF= -0.674325 Diff=-0.666D+01 RMSDP= 0.672D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.106401 Diff= 0.378D+01 RMSDP= 0.312D-02. It= 6 PL= 0.165D-02 DiagD=F ESCF= 3.051231 Diff=-0.552D-01 RMSDP= 0.165D-02. It= 7 PL= 0.596D-03 DiagD=F ESCF= 3.039312 Diff=-0.119D-01 RMSDP= 0.554D-03. It= 8 PL= 0.282D-03 DiagD=F ESCF= 3.041057 Diff= 0.174D-02 RMSDP= 0.381D-03. It= 9 PL= 0.186D-03 DiagD=F ESCF= 3.040380 Diff=-0.677D-03 RMSDP= 0.725D-03. It= 10 PL= 0.669D-04 DiagD=F ESCF= 3.038743 Diff=-0.164D-02 RMSDP= 0.125D-03. 4-point extrapolation. It= 11 PL= 0.421D-04 DiagD=F ESCF= 3.039602 Diff= 0.860D-03 RMSDP= 0.643D-04. It= 12 PL= 0.180D-04 DiagD=F ESCF= 3.039698 Diff= 0.961D-04 RMSDP= 0.807D-04. It= 13 PL= 0.109D-04 DiagD=F ESCF= 3.039560 Diff=-0.139D-03 RMSDP= 0.289D-04. It= 14 PL= 0.719D-05 DiagD=F ESCF= 3.039563 Diff= 0.333D-05 RMSDP= 0.198D-04. 3-point extrapolation. It= 15 PL= 0.575D-05 DiagD=F ESCF= 3.039561 Diff=-0.186D-05 RMSDP= 0.452D-04. It= 16 PL= 0.251D-04 DiagD=F ESCF= 3.039560 Diff=-0.128D-05 RMSDP= 0.214D-04. It= 17 PL= 0.866D-05 DiagD=F ESCF= 3.039562 Diff= 0.250D-05 RMSDP= 0.183D-04. It= 18 PL= 0.588D-05 DiagD=F ESCF= 3.039561 Diff=-0.156D-05 RMSDP= 0.407D-04. It= 19 PL= 0.387D-05 DiagD=F ESCF= 3.039556 Diff=-0.493D-05 RMSDP= 0.489D-05. 4-point extrapolation. It= 20 PL= 0.266D-05 DiagD=F ESCF= 3.039559 Diff= 0.307D-05 RMSDP= 0.199D-05. It= 21 PL= 0.499D-06 DiagD=F ESCF= 3.039559 Diff= 0.222D-06 RMSDP= 0.193D-05. It= 22 PL= 0.463D-06 DiagD=F ESCF= 3.039559 Diff=-0.254D-06 RMSDP= 0.986D-06. It= 23 PL= 0.260D-06 DiagD=F ESCF= 3.039559 Diff=-0.270D-08 RMSDP= 0.708D-06. 3-point extrapolation. It= 24 PL= 0.204D-06 DiagD=F ESCF= 3.039559 Diff=-0.241D-08 RMSDP= 0.160D-05. It= 25 PL= 0.893D-06 DiagD=F ESCF= 3.039559 Diff=-0.166D-08 RMSDP= 0.772D-06. It= 26 PL= 0.313D-06 DiagD=F ESCF= 3.039559 Diff= 0.327D-08 RMSDP= 0.657D-06. It= 27 PL= 0.209D-06 DiagD=F ESCF= 3.039559 Diff=-0.202D-08 RMSDP= 0.139D-05. It= 28 PL= 0.141D-06 DiagD=F ESCF= 3.039559 Diff=-0.585D-08 RMSDP= 0.188D-06. 4-point extrapolation. It= 29 PL= 0.105D-06 DiagD=F ESCF= 3.039559 Diff= 0.347D-08 RMSDP= 0.834D-07. Energy= 0.111703921022 NIter= 30. Dipole moment= 0.215016 -0.016402 0.047266 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000209376 -0.001955550 -0.001283434 2 1 0.000087076 -0.000072199 0.000157804 3 6 -0.005448182 -0.000064118 0.001194120 4 1 -0.000210529 0.000143033 0.000033300 5 6 0.001574236 -0.000694949 0.000664709 6 1 -0.000342794 0.000267821 0.000374217 7 1 0.000317579 0.000203398 0.000043677 8 6 -0.000305397 -0.000444502 0.000656613 9 1 -0.000321926 -0.000346141 0.000533719 10 1 0.000025955 0.000229519 -0.000219545 11 6 0.005210683 0.000685914 -0.001132488 12 1 0.000400735 -0.000579886 -0.000456520 13 1 0.000312922 0.000401895 0.000017520 14 6 -0.001176378 0.001936318 -0.000008143 15 1 -0.000023017 0.000270531 -0.000307351 16 1 0.000108414 0.000018916 -0.000268199 ------------------------------------------------------------------- Cartesian Forces: Max 0.005448182 RMS 0.001268156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006296433 RMS 0.000972984 Search for a saddle point. Step number 13 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.07096 0.00010 0.00359 0.01152 0.01601 Eigenvalues --- 0.01863 0.02499 0.02973 0.03342 0.03468 Eigenvalues --- 0.03844 0.04123 0.04523 0.05150 0.09201 Eigenvalues --- 0.09348 0.09934 0.10273 0.11437 0.11997 Eigenvalues --- 0.13775 0.14881 0.15298 0.17659 0.19866 Eigenvalues --- 0.22519 0.25627 0.32587 0.35322 0.37596 Eigenvalues --- 0.37868 0.39031 0.40128 0.40463 0.40894 Eigenvalues --- 0.41690 0.42586 0.43801 0.45435 0.60936 Eigenvalues --- 0.96173 0.998251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00600 0.07796 -0.08682 0.00526 -0.11383 R6 R7 R8 R9 R10 1 -0.00948 -0.02066 -0.07116 0.41383 0.11609 R11 R12 R13 R14 R15 1 0.22119 0.19954 0.05653 0.11795 -0.00652 R16 R17 R18 R19 R20 1 -0.00562 0.47715 0.13622 0.17695 0.05690 R21 R22 R23 R24 A1 1 -0.02848 -0.01371 -0.02114 -0.02123 -0.04119 A2 A3 A4 A5 A6 1 -0.00222 0.03775 -0.03858 0.00698 0.02127 A7 A8 A9 A10 A11 1 0.01430 0.03808 0.04683 0.02121 0.07101 A12 A13 A14 A15 A16 1 0.00392 0.07737 0.04404 -0.01981 0.07303 A17 A18 D1 D2 D3 1 0.03400 -0.00191 0.02617 -0.03669 0.06352 D4 D5 D6 D7 D8 1 0.00066 0.21247 -0.08435 0.17090 -0.12591 D9 D10 D11 D12 D13 1 -0.19476 0.09458 -0.26464 0.02471 0.31618 D14 D15 D16 1 0.06838 0.05718 -0.19062 RFO step: Lambda0=7.521118242D-10 Lambda=-2.69031100D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.03379207 RMS(Int)= 0.00054232 Iteration 2 RMS(Cart)= 0.00069070 RMS(Int)= 0.00013090 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00013090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08241 -0.00004 0.00000 0.00014 0.00014 2.08255 R2 2.64135 0.00040 0.00000 -0.00109 -0.00104 2.64031 R3 2.61320 -0.00218 0.00000 -0.00487 -0.00489 2.60830 R4 2.08279 0.00021 0.00000 -0.00100 -0.00100 2.08179 R5 2.59990 0.00630 0.00000 0.04329 0.04336 2.64326 R6 2.08017 -0.00059 0.00000 -0.00352 -0.00359 2.07658 R7 2.07762 -0.00003 0.00000 -0.00345 -0.00354 2.07408 R8 2.61030 0.00013 0.00000 0.00124 0.00142 2.61172 R9 4.01545 0.00003 0.00000 0.08043 0.08026 4.09571 R10 4.48168 0.00010 0.00000 0.04136 0.04122 4.52290 R11 4.87320 0.00004 0.00000 0.09426 0.09426 4.96747 R12 5.46100 0.00135 0.00000 -0.05253 -0.05284 5.40816 R13 4.51773 0.00039 0.00000 0.07133 0.07147 4.58920 R14 4.53910 0.00018 0.00000 0.04013 0.04034 4.57944 R15 2.07693 0.00020 0.00000 0.00417 0.00421 2.08113 R16 2.07911 -0.00001 0.00000 0.00190 0.00190 2.08101 R17 3.99547 -0.00027 0.00000 -0.09987 -0.09997 3.89549 R18 4.45242 0.00047 0.00000 -0.08654 -0.08638 4.36604 R19 4.85718 -0.00052 0.00000 -0.10717 -0.10689 4.75028 R20 4.51630 0.00096 0.00000 -0.09486 -0.09494 4.42136 R21 2.07839 0.00073 0.00000 -0.00038 -0.00032 2.07807 R22 2.07591 0.00044 0.00000 -0.00321 -0.00321 2.07270 R23 2.07955 -0.00002 0.00000 0.00108 0.00101 2.08055 R24 2.07680 0.00027 0.00000 -0.00202 -0.00219 2.07461 A1 2.06499 0.00058 0.00000 0.00076 0.00078 2.06577 A2 2.08597 0.00054 0.00000 0.00022 0.00023 2.08620 A3 2.11888 -0.00112 0.00000 -0.00041 -0.00046 2.11843 A4 2.06248 0.00019 0.00000 0.00579 0.00570 2.06819 A5 2.11873 -0.00052 0.00000 -0.00903 -0.00902 2.10971 A6 2.08766 0.00038 0.00000 0.00061 0.00056 2.08821 A7 2.01718 -0.00062 0.00000 -0.00637 -0.00667 2.01051 A8 2.09214 0.00055 0.00000 0.00678 0.00660 2.09874 A9 2.09307 0.00033 0.00000 0.01364 0.01352 2.10659 A10 2.09431 0.00056 0.00000 -0.00373 -0.00390 2.09041 A11 2.09712 -0.00028 0.00000 -0.00136 -0.00147 2.09564 A12 2.01001 -0.00001 0.00000 -0.00612 -0.00625 2.00376 A13 2.11796 0.00005 0.00000 -0.00525 -0.00542 2.11254 A14 2.09600 0.00013 0.00000 -0.00009 -0.00022 2.09578 A15 2.00224 -0.00009 0.00000 0.01664 0.01650 2.01873 A16 2.11750 -0.00029 0.00000 -0.00169 -0.00167 2.11583 A17 2.09114 0.00013 0.00000 0.00531 0.00543 2.09656 A18 2.00510 0.00001 0.00000 -0.00669 -0.00673 1.99837 D1 0.00964 -0.00011 0.00000 0.06207 0.06209 0.07172 D2 2.96950 0.00020 0.00000 0.04565 0.04564 3.01513 D3 -2.95628 -0.00024 0.00000 0.05830 0.05840 -2.89789 D4 0.00357 0.00006 0.00000 0.04189 0.04195 0.04552 D5 2.71286 0.00004 0.00000 -0.01141 -0.01124 2.70161 D6 -0.01702 0.00048 0.00000 -0.00121 -0.00137 -0.01839 D7 -0.60647 0.00018 0.00000 -0.00755 -0.00746 -0.61394 D8 2.94684 0.00062 0.00000 0.00264 0.00241 2.94925 D9 0.60787 -0.00052 0.00000 -0.04754 -0.04745 0.56042 D10 -2.93904 -0.00028 0.00000 -0.01107 -0.01105 -2.95009 D11 -2.71803 -0.00023 0.00000 -0.06367 -0.06358 -2.78161 D12 0.01825 0.00001 0.00000 -0.02721 -0.02718 -0.00894 D13 2.69884 0.00070 0.00000 0.02539 0.02554 2.72438 D14 0.00087 0.00000 0.00000 0.05572 0.05588 0.05675 D15 -0.00336 0.00019 0.00000 -0.00919 -0.00941 -0.01277 D16 -2.70133 -0.00052 0.00000 0.02113 0.02093 -2.68040 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.084342 0.001800 NO RMS Displacement 0.033783 0.001200 NO Predicted change in Energy=-1.479298D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.478716 0.721847 0.951034 2 1 0 -3.543893 0.674641 1.229701 3 6 0 -1.723132 1.808530 1.398643 4 1 0 -2.201064 2.540557 2.068958 5 6 0 0.159721 0.052510 2.312860 6 1 0 1.204167 0.140816 1.982903 7 1 0 -0.079805 0.571856 3.249626 8 6 0 -0.626122 -0.992227 1.864446 9 1 0 -1.495366 -1.316479 2.457836 10 1 0 -0.192662 -1.770245 1.216763 11 6 0 -0.338298 1.848026 1.205822 12 1 0 0.124841 1.382872 0.323551 13 1 0 0.265920 2.609736 1.713505 14 6 0 -1.882817 -0.370312 0.353375 15 1 0 -0.999235 -0.255661 -0.293387 16 1 0 -2.463017 -1.284796 0.173554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102037 0.000000 3 C 1.397190 2.151607 0.000000 4 H 2.152801 2.447281 1.101637 0.000000 5 C 3.043670 3.908585 2.732130 3.438484 0.000000 6 H 3.868588 4.836977 3.419314 4.166744 1.098880 7 H 3.325777 4.011305 2.766952 3.125620 1.097553 8 C 2.684116 3.419757 3.043788 3.873349 1.382063 9 H 2.718860 3.109556 3.307483 3.940300 2.152780 10 H 3.392223 4.148299 3.896544 4.831453 2.155931 11 C 2.431992 3.413685 1.398752 2.166680 2.167356 12 H 2.758478 3.844777 2.179912 3.129939 2.393413 13 H 3.417384 4.300387 2.167348 2.493420 2.628670 14 C 1.380255 2.149198 2.421867 3.393769 2.861873 15 H 2.166325 3.108141 2.765479 3.852778 2.868914 16 H 2.152054 2.474496 3.408363 4.277207 3.639199 6 7 8 9 10 6 H 0.000000 7 H 1.854445 0.000000 8 C 2.155870 2.159522 0.000000 9 H 3.104311 2.489287 1.101288 0.000000 10 H 2.488023 3.103338 1.101224 1.855587 0.000000 11 C 2.428501 2.423338 2.929789 3.594501 3.621218 12 H 2.336898 3.043278 2.929061 3.803517 3.292534 13 H 2.654891 2.575296 3.713847 4.367072 4.431849 14 C 3.527900 3.539322 2.061407 2.339681 2.358363 15 H 3.192753 3.752742 2.310409 2.990101 2.285843 16 H 4.330629 4.311504 2.513742 2.480986 2.545281 11 12 13 14 15 11 C 0.000000 12 H 1.099667 0.000000 13 H 1.096824 1.859320 0.000000 14 C 2.834295 2.665564 3.917615 0.000000 15 H 2.666451 2.080613 3.720044 1.100982 0.000000 16 H 3.923593 3.719672 4.998592 1.097838 1.849273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.095691 0.922615 -0.270794 2 1 0 -1.588627 1.571420 -1.012787 3 6 0 -1.372999 -0.446508 -0.298024 4 1 0 -2.018704 -0.836158 -1.101046 5 6 0 1.314740 -0.935798 -0.263551 6 1 0 1.749592 -1.577976 0.514939 7 1 0 1.044818 -1.448870 -1.195496 8 6 0 1.542242 0.427334 -0.248941 9 1 0 1.464107 1.004822 -1.183414 10 1 0 2.204381 0.868127 0.512615 11 6 0 -0.667047 -1.338251 0.516183 12 1 0 -0.295558 -1.031108 1.504580 13 1 0 -0.763596 -2.419593 0.359974 14 6 0 -0.084694 1.435572 0.516520 15 1 0 0.147774 1.001722 1.501352 16 1 0 0.236513 2.477830 0.390928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3743734 3.8632792 2.4569791 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0291140613 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.698D+00 DiagD=T ESCF= 9.137701 Diff= 0.480D+01 RMSDP= 0.243D+00. It= 2 PL= 0.508D-01 DiagD=T ESCF= 3.518696 Diff=-0.562D+01 RMSDP= 0.638D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.112585 Diff=-0.406D+00 RMSDP= 0.298D-02. It= 4 PL= 0.162D-02 DiagD=F ESCF= 3.050967 Diff=-0.616D-01 RMSDP= 0.425D-03. It= 5 PL= 0.669D-03 DiagD=F ESCF= 3.065838 Diff= 0.149D-01 RMSDP= 0.207D-03. It= 6 PL= 0.309D-03 DiagD=F ESCF= 3.065554 Diff=-0.284D-03 RMSDP= 0.185D-03. It= 7 PL= 0.630D-04 DiagD=F ESCF= 3.065396 Diff=-0.158D-03 RMSDP= 0.161D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.065460 Diff= 0.644D-04 RMSDP= 0.102D-04. It= 9 PL= 0.182D-04 DiagD=F ESCF= 3.065459 Diff=-0.577D-06 RMSDP= 0.151D-04. It= 10 PL= 0.143D-05 DiagD=F ESCF= 3.065459 Diff=-0.813D-06 RMSDP= 0.275D-05. It= 11 PL= 0.102D-05 DiagD=F ESCF= 3.065459 Diff= 0.355D-06 RMSDP= 0.209D-05. 3-point extrapolation. It= 12 PL= 0.699D-06 DiagD=F ESCF= 3.065459 Diff=-0.217D-07 RMSDP= 0.538D-05. It= 13 PL= 0.272D-05 DiagD=F ESCF= 3.065459 Diff=-0.967D-08 RMSDP= 0.242D-05. It= 14 PL= 0.795D-06 DiagD=F ESCF= 3.065459 Diff= 0.193D-07 RMSDP= 0.183D-05. It= 15 PL= 0.617D-06 DiagD=F ESCF= 3.065459 Diff=-0.166D-07 RMSDP= 0.520D-05. It= 16 PL= 0.202D-06 DiagD=F ESCF= 3.065459 Diff=-0.778D-07 RMSDP= 0.133D-06. It= 17 PL= 0.129D-06 DiagD=F ESCF= 3.065459 Diff= 0.555D-07 RMSDP= 0.103D-06. It= 18 PL= 0.939D-07 DiagD=F ESCF= 3.065459 Diff=-0.483D-10 RMSDP= 0.212D-06. It= 19 PL= 0.172D-07 DiagD=F ESCF= 3.065459 Diff=-0.149D-09 RMSDP= 0.278D-07. Energy= 0.112655749080 NIter= 20. Dipole moment= 0.220484 -0.029859 0.043332 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002092332 0.006341552 0.002724362 2 1 0.000147031 -0.000223330 0.000655445 3 6 0.019365365 -0.001553464 -0.002713163 4 1 0.000418218 0.000833220 -0.001829688 5 6 0.000573531 0.005267681 -0.002964243 6 1 0.000303947 -0.000027631 -0.000245996 7 1 -0.000643494 0.000026250 0.000620867 8 6 -0.002241003 -0.002912592 0.002315638 9 1 0.001314618 -0.000965607 0.001982012 10 1 0.000937425 0.000057084 0.000309221 11 6 -0.019695517 -0.005714710 0.005704924 12 1 -0.000175907 0.001183714 0.000213573 13 1 -0.000054916 -0.000220342 0.000022929 14 6 0.003983450 -0.002599454 -0.003265533 15 1 -0.000561407 0.001011664 -0.002534266 16 1 -0.001579008 -0.000504035 -0.000996082 ------------------------------------------------------------------- Cartesian Forces: Max 0.019695517 RMS 0.004576238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020943018 RMS 0.003033336 Search for a saddle point. Step number 14 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.07160 -0.00487 0.00292 0.01152 0.01729 Eigenvalues --- 0.01885 0.02711 0.02973 0.03330 0.03460 Eigenvalues --- 0.03846 0.04125 0.04545 0.05185 0.09174 Eigenvalues --- 0.09503 0.09928 0.10234 0.11441 0.12044 Eigenvalues --- 0.13781 0.14879 0.15264 0.17706 0.20185 Eigenvalues --- 0.22528 0.25774 0.33024 0.35397 0.37620 Eigenvalues --- 0.38023 0.39344 0.40155 0.40466 0.41012 Eigenvalues --- 0.42214 0.42862 0.43832 0.45439 0.61130 Eigenvalues --- 0.96179 0.998231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00640 0.07773 -0.09212 0.00492 -0.09479 R6 R7 R8 R9 R10 1 -0.00916 -0.02020 -0.07288 0.39686 0.11147 R11 R12 R13 R14 R15 1 0.20401 0.21826 0.04453 0.10979 -0.00657 R16 R17 R18 R19 R20 1 -0.00608 0.49321 0.14856 0.19281 0.06996 R21 R22 R23 R24 A1 1 -0.02897 -0.01453 -0.02138 -0.02065 -0.04254 A2 A3 A4 A5 A6 1 -0.00334 0.04045 -0.03687 0.00402 0.02199 A7 A8 A9 A10 A11 1 0.00862 0.03577 0.04361 0.02423 0.07439 A12 A13 A14 A15 A16 1 0.00776 0.07271 0.03994 -0.02102 0.07502 A17 A18 D1 D2 D3 1 0.03425 -0.00095 0.01550 -0.04442 0.05234 D4 D5 D6 D7 D8 1 -0.00758 0.21648 -0.08350 0.17551 -0.12447 D9 D10 D11 D12 D13 1 -0.18776 0.09782 -0.25499 0.03060 0.31230 D14 D15 D16 1 0.05680 0.05779 -0.19772 RFO step: Lambda0=1.071434254D-05 Lambda=-4.89165861D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.022 Iteration 1 RMS(Cart)= 0.02737073 RMS(Int)= 0.00033228 Iteration 2 RMS(Cart)= 0.00035776 RMS(Int)= 0.00008957 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00008957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08255 0.00003 0.00000 -0.00143 -0.00143 2.08112 R2 2.64031 -0.00211 0.00000 0.00061 0.00066 2.64097 R3 2.60830 0.00570 0.00000 0.01558 0.01561 2.62391 R4 2.08179 -0.00074 0.00000 0.00142 0.00142 2.08322 R5 2.64326 -0.02094 0.00000 -0.04462 -0.04459 2.59866 R6 2.07658 0.00069 0.00000 -0.00154 -0.00158 2.07500 R7 2.07408 0.00067 0.00000 -0.00142 -0.00146 2.07261 R8 2.61172 0.00340 0.00000 0.00160 0.00163 2.61335 R9 4.09571 -0.00100 0.00000 0.10165 0.10144 4.19715 R10 4.52290 -0.00100 0.00000 0.04773 0.04773 4.57062 R11 4.96747 -0.00168 0.00000 0.11848 0.11850 5.08597 R12 5.40816 -0.00243 0.00000 -0.07341 -0.07350 5.33465 R13 4.58920 -0.00072 0.00000 0.08844 0.08854 4.67774 R14 4.57944 0.00003 0.00000 0.07585 0.07595 4.65540 R15 2.08113 -0.00046 0.00000 0.00252 0.00253 2.08366 R16 2.08101 0.00015 0.00000 0.00208 0.00208 2.08309 R17 3.89549 0.00169 0.00000 -0.08955 -0.08946 3.80604 R18 4.36604 0.00215 0.00000 -0.04657 -0.04657 4.31947 R19 4.75028 0.00131 0.00000 -0.10082 -0.10084 4.64945 R20 4.42136 0.00164 0.00000 -0.07071 -0.07072 4.35064 R21 2.07807 -0.00032 0.00000 0.00170 0.00170 2.07977 R22 2.07270 0.00082 0.00000 0.00049 0.00048 2.07317 R23 2.08055 0.00017 0.00000 0.00128 0.00128 2.08183 R24 2.07461 0.00064 0.00000 0.00082 0.00083 2.07544 A1 2.06577 -0.00014 0.00000 0.00450 0.00447 2.07023 A2 2.08620 0.00025 0.00000 0.00203 0.00199 2.08819 A3 2.11843 -0.00010 0.00000 -0.00683 -0.00675 2.11168 A4 2.06819 0.00023 0.00000 -0.00726 -0.00730 2.06089 A5 2.10971 0.00091 0.00000 0.00534 0.00540 2.11512 A6 2.08821 -0.00104 0.00000 0.00098 0.00095 2.08916 A7 2.01051 0.00060 0.00000 0.00101 0.00091 2.01142 A8 2.09874 -0.00022 0.00000 0.00159 0.00157 2.10031 A9 2.10659 -0.00062 0.00000 0.00471 0.00469 2.11128 A10 2.09041 -0.00015 0.00000 -0.00614 -0.00638 2.08403 A11 2.09564 -0.00123 0.00000 -0.00305 -0.00328 2.09236 A12 2.00376 0.00064 0.00000 -0.00728 -0.00755 1.99622 A13 2.11254 0.00016 0.00000 0.00808 0.00795 2.12048 A14 2.09578 -0.00086 0.00000 0.01048 0.01036 2.10614 A15 2.01873 -0.00012 0.00000 -0.00996 -0.01010 2.00864 A16 2.11583 -0.00024 0.00000 -0.00556 -0.00570 2.11013 A17 2.09656 -0.00035 0.00000 -0.00493 -0.00509 2.09148 A18 1.99837 0.00030 0.00000 -0.00072 -0.00088 1.99748 D1 0.07172 -0.00108 0.00000 0.04013 0.04013 0.11186 D2 3.01513 -0.00060 0.00000 0.03481 0.03483 3.04996 D3 -2.89789 -0.00112 0.00000 0.04188 0.04188 -2.85601 D4 0.04552 -0.00063 0.00000 0.03656 0.03657 0.08209 D5 2.70161 -0.00056 0.00000 -0.02663 -0.02660 2.67502 D6 -0.01839 0.00018 0.00000 0.00463 0.00461 -0.01379 D7 -0.61394 -0.00057 0.00000 -0.02817 -0.02813 -0.64207 D8 2.94925 0.00018 0.00000 0.00309 0.00307 2.95232 D9 0.56042 0.00128 0.00000 -0.03627 -0.03628 0.52414 D10 -2.95009 -0.00133 0.00000 -0.01111 -0.01108 -2.96118 D11 -2.78161 0.00192 0.00000 -0.04256 -0.04258 -2.82419 D12 -0.00894 -0.00070 0.00000 -0.01741 -0.01738 -0.02632 D13 2.72438 -0.00135 0.00000 0.01748 0.01762 2.74200 D14 0.05675 0.00025 0.00000 0.05867 0.05871 0.11545 D15 -0.01277 -0.00079 0.00000 -0.00376 -0.00380 -0.01656 D16 -2.68040 0.00081 0.00000 0.03743 0.03729 -2.64311 Item Value Threshold Converged? Maximum Force 0.020943 0.000450 NO RMS Force 0.003033 0.000300 NO Maximum Displacement 0.070470 0.001800 NO RMS Displacement 0.027336 0.001200 NO Predicted change in Energy=-3.276839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.469227 0.728963 0.954349 2 1 0 -3.537282 0.681976 1.218672 3 6 0 -1.716746 1.819046 1.400003 4 1 0 -2.196410 2.533895 2.088610 5 6 0 0.157068 0.030573 2.310910 6 1 0 1.197789 0.119067 1.972135 7 1 0 -0.075616 0.550584 3.248125 8 6 0 -0.641441 -1.001253 1.852438 9 1 0 -1.515540 -1.314607 2.447032 10 1 0 -0.204006 -1.799770 1.231037 11 6 0 -0.358602 1.879135 1.192923 12 1 0 0.111469 1.402387 0.319427 13 1 0 0.249442 2.647027 1.687091 14 6 0 -1.856265 -0.373388 0.373771 15 1 0 -0.978480 -0.253103 -0.280965 16 1 0 -2.435633 -1.288862 0.193633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101279 0.000000 3 C 1.397539 2.154103 0.000000 4 H 2.149129 2.446290 1.102391 0.000000 5 C 3.037339 3.907113 2.745827 3.443095 0.000000 6 H 3.854201 4.827574 3.422248 4.167200 1.098044 7 H 3.320030 4.014857 2.778103 3.126622 1.096780 8 C 2.672267 3.408932 3.052059 3.869235 1.382923 9 H 2.704404 3.095586 3.310066 3.924668 2.150733 10 H 3.406211 4.155712 3.925909 4.846211 2.155610 11 C 2.415481 3.396742 1.375154 2.146743 2.221034 12 H 2.741644 3.826358 2.164167 3.120356 2.418669 13 H 3.406910 4.291866 2.152641 2.481171 2.691378 14 C 1.388514 2.157190 2.424744 3.392443 2.822977 15 H 2.170893 3.109782 2.768482 3.855593 2.843898 16 H 2.156719 2.479624 3.410458 4.273364 3.598036 6 7 8 9 10 6 H 0.000000 7 H 1.853623 0.000000 8 C 2.156898 2.162475 0.000000 9 H 3.105334 2.488788 1.102625 0.000000 10 H 2.489215 3.099886 1.102324 1.853146 0.000000 11 C 2.475351 2.463531 2.968433 3.620951 3.682349 12 H 2.357636 3.055789 2.948641 3.815222 3.344304 13 H 2.714995 2.633925 3.759116 4.403091 4.493062 14 C 3.482029 3.505189 2.014068 2.302260 2.345086 15 H 3.154539 3.730356 2.285767 2.976104 2.297420 16 H 4.283350 4.275882 2.460382 2.434141 2.513442 11 12 13 14 15 11 C 0.000000 12 H 1.100569 0.000000 13 H 1.097076 1.854365 0.000000 14 C 2.826281 2.651095 3.909183 0.000000 15 H 2.665152 2.071016 3.713729 1.101659 0.000000 16 H 3.917760 3.707610 4.993121 1.098276 1.849685 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.908075 1.097441 -0.266904 2 1 0 -1.276501 1.837046 -0.994957 3 6 0 -1.435384 -0.196327 -0.301914 4 1 0 -2.120711 -0.455237 -1.125660 5 6 0 1.141386 -1.144242 -0.266071 6 1 0 1.445570 -1.852551 0.515895 7 1 0 0.787694 -1.600495 -1.198627 8 6 0 1.594949 0.161932 -0.240249 9 1 0 1.615081 0.746617 -1.174873 10 1 0 2.349397 0.466745 0.503400 11 6 0 -0.939364 -1.189669 0.509434 12 1 0 -0.506043 -0.963790 1.495569 13 1 0 -1.237903 -2.234843 0.360899 14 6 0 0.197194 1.398000 0.517964 15 1 0 0.334322 0.929038 1.505346 16 1 0 0.704862 2.364662 0.399445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4242031 3.8328095 2.4575781 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1355717662 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 9.657237 Diff= 0.532D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.649813 Diff=-0.601D+01 RMSDP= 0.727D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.160566 Diff=-0.489D+00 RMSDP= 0.383D-02. It= 4 PL= 0.199D-02 DiagD=F ESCF= 3.067655 Diff=-0.929D-01 RMSDP= 0.698D-03. It= 5 PL= 0.861D-03 DiagD=F ESCF= 3.087978 Diff= 0.203D-01 RMSDP= 0.369D-03. It= 6 PL= 0.381D-03 DiagD=F ESCF= 3.087132 Diff=-0.847D-03 RMSDP= 0.383D-03. It= 7 PL= 0.106D-03 DiagD=F ESCF= 3.086514 Diff=-0.618D-03 RMSDP= 0.706D-04. It= 8 PL= 0.618D-04 DiagD=F ESCF= 3.086742 Diff= 0.228D-03 RMSDP= 0.528D-04. 3-point extrapolation. It= 9 PL= 0.380D-04 DiagD=F ESCF= 3.086728 Diff=-0.139D-04 RMSDP= 0.112D-03. It= 10 PL= 0.131D-03 DiagD=F ESCF= 3.086718 Diff=-0.995D-05 RMSDP= 0.644D-04. It= 11 PL= 0.454D-04 DiagD=F ESCF= 3.086737 Diff= 0.187D-04 RMSDP= 0.482D-04. It= 12 PL= 0.291D-04 DiagD=F ESCF= 3.086725 Diff=-0.115D-04 RMSDP= 0.113D-03. It= 13 PL= 0.690D-05 DiagD=F ESCF= 3.086686 Diff=-0.390D-04 RMSDP= 0.864D-05. It= 14 PL= 0.501D-05 DiagD=F ESCF= 3.086711 Diff= 0.243D-04 RMSDP= 0.645D-05. 3-point extrapolation. It= 15 PL= 0.413D-05 DiagD=F ESCF= 3.086711 Diff=-0.207D-06 RMSDP= 0.183D-04. It= 16 PL= 0.181D-04 DiagD=F ESCF= 3.086710 Diff=-0.745D-07 RMSDP= 0.731D-05. It= 17 PL= 0.483D-05 DiagD=F ESCF= 3.086711 Diff= 0.152D-06 RMSDP= 0.551D-05. It= 18 PL= 0.368D-05 DiagD=F ESCF= 3.086710 Diff=-0.150D-06 RMSDP= 0.162D-04. It= 19 PL= 0.682D-06 DiagD=F ESCF= 3.086710 Diff=-0.747D-06 RMSDP= 0.261D-06. It= 20 PL= 0.374D-06 DiagD=F ESCF= 3.086710 Diff= 0.549D-06 RMSDP= 0.179D-06. It= 21 PL= 0.223D-06 DiagD=F ESCF= 3.086710 Diff=-0.177D-09 RMSDP= 0.265D-06. It= 22 PL= 0.418D-07 DiagD=F ESCF= 3.086710 Diff=-0.255D-09 RMSDP= 0.524D-07. Energy= 0.113436734047 NIter= 23. Dipole moment= 0.226155 -0.058440 0.040117 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000867811 -0.002101325 -0.001318161 2 1 0.000396236 -0.000665393 0.000967409 3 6 -0.001286891 -0.001661477 0.001627489 4 1 -0.000675132 0.001677644 -0.002089607 5 6 0.000304828 0.004365049 -0.003961514 6 1 0.000048071 0.000623169 -0.000664873 7 1 -0.001224817 0.000964724 -0.000299562 8 6 -0.001557214 -0.002139059 0.005281052 9 1 0.001783347 -0.001477797 0.003018828 10 1 0.000831915 0.000734754 -0.000439813 11 6 0.004672393 -0.005215233 0.002660510 12 1 0.000231429 0.000796528 0.000732561 13 1 0.000395747 -0.000565794 0.000773804 14 6 -0.000050490 0.003660755 -0.001698775 15 1 -0.000755130 0.001230112 -0.002862206 16 1 -0.002246481 -0.000226658 -0.001727141 ------------------------------------------------------------------- Cartesian Forces: Max 0.005281052 RMS 0.002067531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003679001 RMS 0.001200406 Search for a saddle point. Step number 15 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.07180 -0.00157 0.00315 0.01154 0.01737 Eigenvalues --- 0.01884 0.02712 0.02998 0.03318 0.03454 Eigenvalues --- 0.03847 0.04137 0.04589 0.05216 0.09143 Eigenvalues --- 0.09549 0.09928 0.10231 0.11456 0.12043 Eigenvalues --- 0.13813 0.14887 0.15242 0.17781 0.20264 Eigenvalues --- 0.22530 0.25862 0.33132 0.35472 0.37591 Eigenvalues --- 0.38126 0.39451 0.40168 0.40468 0.41074 Eigenvalues --- 0.42379 0.43515 0.44016 0.45519 0.61338 Eigenvalues --- 0.96209 0.999771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00651 0.07737 -0.09103 0.00483 -0.09820 R6 R7 R8 R9 R10 1 -0.00881 -0.01972 -0.07343 0.37898 0.10475 R11 R12 R13 R14 R15 1 0.18462 0.23098 0.03172 0.09909 -0.00691 R16 R17 R18 R19 R20 1 -0.00648 0.50873 0.15637 0.20829 0.08111 R21 R22 R23 R24 A1 1 -0.02879 -0.01478 -0.02157 -0.02016 -0.04289 A2 A3 A4 A5 A6 1 -0.00365 0.04103 -0.03631 0.00342 0.02195 A7 A8 A9 A10 A11 1 0.00567 0.03423 0.04136 0.02795 0.07776 A12 A13 A14 A15 A16 1 0.01289 0.06976 0.03809 -0.02539 0.07801 A17 A18 D1 D2 D3 1 0.03594 0.00407 0.00793 -0.05067 0.04475 D4 D5 D6 D7 D8 1 -0.01385 0.21845 -0.08268 0.17747 -0.12367 D9 D10 D11 D12 D13 1 -0.18084 0.10065 -0.24709 0.03440 0.30806 D14 D15 D16 1 0.04814 0.05850 -0.20141 RFO step: Lambda0=3.648646425D-05 Lambda=-5.50237573D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.272 Iteration 1 RMS(Cart)= 0.03537019 RMS(Int)= 0.00053345 Iteration 2 RMS(Cart)= 0.00063760 RMS(Int)= 0.00011405 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00011405 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08112 -0.00012 0.00000 0.00020 0.00020 2.08132 R2 2.64097 0.00076 0.00000 -0.00064 -0.00057 2.64040 R3 2.62391 -0.00262 0.00000 0.00528 0.00529 2.62920 R4 2.08322 0.00008 0.00000 0.00003 0.00003 2.08325 R5 2.59866 0.00318 0.00000 -0.02034 -0.02027 2.57839 R6 2.07500 0.00126 0.00000 0.00209 0.00202 2.07703 R7 2.07261 0.00113 0.00000 0.00242 0.00234 2.07495 R8 2.61335 0.00097 0.00000 -0.00032 -0.00018 2.61316 R9 4.19715 -0.00242 0.00000 -0.09864 -0.09882 4.09832 R10 4.57062 -0.00125 0.00000 -0.03846 -0.03850 4.53212 R11 5.08597 -0.00025 0.00000 -0.12586 -0.12589 4.96007 R12 5.33465 -0.00001 0.00000 0.07437 0.07409 5.40874 R13 4.67774 -0.00216 0.00000 -0.07684 -0.07669 4.60104 R14 4.65540 -0.00154 0.00000 -0.04939 -0.04922 4.60618 R15 2.08366 -0.00115 0.00000 -0.00190 -0.00189 2.08177 R16 2.08309 0.00005 0.00000 -0.00244 -0.00244 2.08065 R17 3.80604 0.00012 0.00000 0.08930 0.08925 3.89529 R18 4.31947 0.00282 0.00000 0.05962 0.05968 4.37915 R19 4.64945 0.00174 0.00000 0.10124 0.10144 4.75089 R20 4.35064 0.00368 0.00000 0.06047 0.06045 4.41109 R21 2.07977 -0.00033 0.00000 0.00281 0.00283 2.08260 R22 2.07317 0.00032 0.00000 0.00131 0.00133 2.07451 R23 2.08183 -0.00010 0.00000 -0.00158 -0.00160 2.08023 R24 2.07544 0.00062 0.00000 0.00013 0.00001 2.07545 A1 2.07023 0.00018 0.00000 -0.00109 -0.00111 2.06912 A2 2.08819 -0.00003 0.00000 -0.00043 -0.00045 2.08775 A3 2.11168 -0.00016 0.00000 0.00139 0.00142 2.11310 A4 2.06089 -0.00064 0.00000 -0.00017 -0.00023 2.06066 A5 2.11512 0.00139 0.00000 0.00268 0.00276 2.11788 A6 2.08916 -0.00061 0.00000 -0.00096 -0.00102 2.08814 A7 2.01142 0.00092 0.00000 -0.00427 -0.00452 2.00690 A8 2.10031 -0.00034 0.00000 -0.00211 -0.00224 2.09807 A9 2.11128 -0.00097 0.00000 -0.00547 -0.00559 2.10569 A10 2.08403 0.00050 0.00000 0.00394 0.00376 2.08780 A11 2.09236 -0.00150 0.00000 0.00461 0.00446 2.09682 A12 1.99622 0.00077 0.00000 0.00620 0.00603 2.00225 A13 2.12048 0.00068 0.00000 -0.00342 -0.00362 2.11687 A14 2.10614 -0.00023 0.00000 0.00215 0.00195 2.10809 A15 2.00864 -0.00053 0.00000 -0.00953 -0.00973 1.99891 A16 2.11013 -0.00019 0.00000 0.00058 0.00054 2.11066 A17 2.09148 -0.00077 0.00000 0.00141 0.00146 2.09293 A18 1.99748 0.00045 0.00000 0.00514 0.00506 2.00255 D1 0.11186 -0.00129 0.00000 -0.05383 -0.05385 0.05800 D2 3.04996 -0.00060 0.00000 -0.04532 -0.04535 3.00461 D3 -2.85601 -0.00121 0.00000 -0.05294 -0.05294 -2.90895 D4 0.08209 -0.00051 0.00000 -0.04443 -0.04444 0.03766 D5 2.67502 -0.00042 0.00000 0.01593 0.01600 2.69102 D6 -0.01379 0.00078 0.00000 -0.00351 -0.00365 -0.01743 D7 -0.64207 -0.00048 0.00000 0.01498 0.01501 -0.62705 D8 2.95232 0.00071 0.00000 -0.00446 -0.00463 2.94768 D9 0.52414 0.00082 0.00000 0.05022 0.05023 0.57437 D10 -2.96118 0.00045 0.00000 0.01089 0.01090 -2.95027 D11 -2.82419 0.00152 0.00000 0.05897 0.05896 -2.76523 D12 -0.02632 0.00115 0.00000 0.01964 0.01964 -0.00668 D13 2.74200 -0.00114 0.00000 -0.03190 -0.03172 2.71029 D14 0.11545 -0.00085 0.00000 -0.06555 -0.06542 0.05003 D15 -0.01656 -0.00016 0.00000 0.00524 0.00510 -0.01146 D16 -2.64311 0.00012 0.00000 -0.02841 -0.02861 -2.67171 Item Value Threshold Converged? Maximum Force 0.003679 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.082969 0.001800 NO RMS Displacement 0.035489 0.001200 NO Predicted change in Energy=-1.529719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.476655 0.731860 0.955385 2 1 0 -3.539328 0.691722 1.242024 3 6 0 -1.707667 1.813759 1.391762 4 1 0 -2.184438 2.555714 2.053198 5 6 0 0.152640 0.053974 2.320123 6 1 0 1.201624 0.152904 2.007238 7 1 0 -0.100029 0.558741 3.261936 8 6 0 -0.615659 -0.997919 1.855962 9 1 0 -1.483196 -1.339098 2.442946 10 1 0 -0.166598 -1.766971 1.208519 11 6 0 -0.356162 1.844332 1.206946 12 1 0 0.111238 1.381105 0.322918 13 1 0 0.261916 2.603122 1.704282 14 6 0 -1.884028 -0.374718 0.355359 15 1 0 -1.010781 -0.260387 -0.305062 16 1 0 -2.472356 -1.286469 0.185654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101385 0.000000 3 C 1.397237 2.153223 0.000000 4 H 2.148727 2.442990 1.102409 0.000000 5 C 3.038952 3.898672 2.723865 3.433931 0.000000 6 H 3.869279 4.832443 3.406058 4.152231 1.099115 7 H 3.316399 3.990803 2.767151 3.129490 1.098018 8 C 2.695641 3.432149 3.051802 3.889509 1.382826 9 H 2.736543 3.129556 3.331048 3.976582 2.152137 10 H 3.412418 4.173919 3.902576 4.844664 2.157179 11 C 2.407772 3.385600 1.364426 2.136539 2.168738 12 H 2.742029 3.827093 2.153610 3.105432 2.398295 13 H 3.400329 4.279788 2.144766 2.471565 2.624758 14 C 1.391313 2.159511 2.427893 3.400049 2.862183 15 H 2.173031 3.113444 2.768924 3.856071 2.888592 16 H 2.160128 2.483462 3.413335 4.281704 3.639141 6 7 8 9 10 6 H 0.000000 7 H 1.852909 0.000000 8 C 2.156339 2.160053 0.000000 9 H 3.102285 2.487105 1.101623 0.000000 10 H 2.489158 3.103207 1.101035 1.854808 0.000000 11 C 2.434768 2.437485 2.926936 3.596127 3.616276 12 H 2.352521 3.059206 2.922047 3.799505 3.282052 13 H 2.641666 2.595531 3.709534 4.374030 4.418950 14 C 3.539540 3.535844 2.061298 2.334248 2.369771 15 H 3.226806 3.771461 2.317347 2.989705 2.296381 16 H 4.346044 4.300727 2.514063 2.465071 2.567811 11 12 13 14 15 11 C 0.000000 12 H 1.102065 0.000000 13 H 1.097781 1.850458 0.000000 14 C 2.825555 2.658016 3.910524 0.000000 15 H 2.672927 2.085133 3.722486 1.100812 0.000000 16 H 3.914490 3.716147 4.991131 1.098280 1.851984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.061079 0.957492 -0.280390 2 1 0 -1.527312 1.613392 -1.032368 3 6 0 -1.387563 -0.401058 -0.284818 4 1 0 -2.057506 -0.770928 -1.078341 5 6 0 1.271809 -0.989984 -0.266209 6 1 0 1.676740 -1.661850 0.503648 7 1 0 0.987851 -1.480155 -1.206817 8 6 0 1.567273 0.360578 -0.236351 9 1 0 1.527551 0.947374 -1.167837 10 1 0 2.247555 0.760816 0.531311 11 6 0 -0.729716 -1.291732 0.512425 12 1 0 -0.346867 -0.998678 1.503432 13 1 0 -0.864315 -2.372818 0.377296 14 6 0 -0.021573 1.443639 0.506275 15 1 0 0.181930 1.018287 1.500985 16 1 0 0.339467 2.470950 0.363093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4028122 3.8583483 2.4572444 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1543250225 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.695D+00 DiagD=T ESCF= 9.311127 Diff= 0.497D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.554433 Diff=-0.576D+01 RMSDP= 0.671D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.119123 Diff=-0.435D+00 RMSDP= 0.329D-02. It= 4 PL= 0.147D-02 DiagD=F ESCF= 3.046805 Diff=-0.723D-01 RMSDP= 0.538D-03. It= 5 PL= 0.653D-03 DiagD=F ESCF= 3.063374 Diff= 0.166D-01 RMSDP= 0.276D-03. It= 6 PL= 0.298D-03 DiagD=F ESCF= 3.062889 Diff=-0.485D-03 RMSDP= 0.274D-03. It= 7 PL= 0.728D-04 DiagD=F ESCF= 3.062564 Diff=-0.325D-03 RMSDP= 0.462D-04. It= 8 PL= 0.393D-04 DiagD=F ESCF= 3.062687 Diff= 0.123D-03 RMSDP= 0.344D-04. 3-point extrapolation. It= 9 PL= 0.229D-04 DiagD=F ESCF= 3.062681 Diff=-0.592D-05 RMSDP= 0.634D-04. It= 10 PL= 0.744D-04 DiagD=F ESCF= 3.062675 Diff=-0.640D-05 RMSDP= 0.444D-04. It= 11 PL= 0.289D-04 DiagD=F ESCF= 3.062686 Diff= 0.114D-04 RMSDP= 0.331D-04. It= 12 PL= 0.177D-04 DiagD=F ESCF= 3.062681 Diff=-0.546D-05 RMSDP= 0.689D-04. It= 13 PL= 0.605D-05 DiagD=F ESCF= 3.062666 Diff=-0.150D-04 RMSDP= 0.806D-05. 4-point extrapolation. It= 14 PL= 0.416D-05 DiagD=F ESCF= 3.062674 Diff= 0.826D-05 RMSDP= 0.610D-05. It= 15 PL= 0.694D-05 DiagD=F ESCF= 3.062674 Diff=-0.979D-07 RMSDP= 0.270D-04. It= 16 PL= 0.262D-05 DiagD=F ESCF= 3.062671 Diff=-0.252D-05 RMSDP= 0.385D-05. It= 17 PL= 0.214D-05 DiagD=F ESCF= 3.062674 Diff= 0.228D-05 RMSDP= 0.289D-05. 3-point extrapolation. It= 18 PL= 0.156D-05 DiagD=F ESCF= 3.062674 Diff=-0.415D-07 RMSDP= 0.699D-05. It= 19 PL= 0.607D-05 DiagD=F ESCF= 3.062674 Diff=-0.214D-07 RMSDP= 0.339D-05. It= 20 PL= 0.183D-05 DiagD=F ESCF= 3.062674 Diff= 0.421D-07 RMSDP= 0.256D-05. It= 21 PL= 0.134D-05 DiagD=F ESCF= 3.062674 Diff=-0.324D-07 RMSDP= 0.694D-05. It= 22 PL= 0.284D-06 DiagD=F ESCF= 3.062673 Diff=-0.140D-06 RMSDP= 0.243D-06. It= 23 PL= 0.182D-06 DiagD=F ESCF= 3.062674 Diff= 0.977D-07 RMSDP= 0.184D-06. 3-point extrapolation. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.062674 Diff=-0.170D-09 RMSDP= 0.334D-06. It= 25 PL= 0.365D-06 DiagD=F ESCF= 3.062674 Diff=-0.188D-09 RMSDP= 0.240D-06. It= 26 PL= 0.141D-06 DiagD=F ESCF= 3.062674 Diff= 0.332D-09 RMSDP= 0.178D-06. It= 27 PL= 0.793D-07 DiagD=F ESCF= 3.062674 Diff=-0.148D-09 RMSDP= 0.347D-06. It= 28 PL= 0.423D-07 DiagD=F ESCF= 3.062674 Diff=-0.393D-09 RMSDP= 0.502D-07. Energy= 0.112553383404 NIter= 29. Dipole moment= 0.222049 -0.035486 0.043430 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000804598 -0.007323613 -0.004253249 2 1 0.000374731 -0.000554440 0.000398431 3 6 -0.016586647 -0.001300432 0.003950090 4 1 -0.001021601 0.001026655 -0.000778800 5 6 0.000787398 0.001448286 -0.002207053 6 1 -0.000073936 0.000456217 -0.000775634 7 1 -0.001059130 0.000531431 -0.000214821 8 6 -0.001499805 -0.001408870 0.003929710 9 1 0.001254565 -0.000903864 0.001796946 10 1 0.000657921 0.000562287 -0.000302683 11 6 0.019863788 -0.001729621 -0.002483673 12 1 0.000550865 0.000052530 0.000933599 13 1 0.000423435 0.000230000 0.000680978 14 6 -0.002805938 0.008026175 0.001852278 15 1 -0.000494558 0.000794957 -0.001750806 16 1 -0.001175686 0.000092301 -0.000775312 ------------------------------------------------------------------- Cartesian Forces: Max 0.019863788 RMS 0.004309263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019630546 RMS 0.002952711 Search for a saddle point. Step number 16 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 Eigenvalues --- -0.07044 -0.00567 0.00723 0.01024 0.01156 Eigenvalues --- 0.01864 0.02577 0.02971 0.03331 0.03463 Eigenvalues --- 0.03849 0.04086 0.04503 0.05209 0.09186 Eigenvalues --- 0.09485 0.09940 0.10287 0.11461 0.12040 Eigenvalues --- 0.13771 0.14900 0.15342 0.17921 0.20876 Eigenvalues --- 0.22593 0.25920 0.33682 0.35684 0.37673 Eigenvalues --- 0.38241 0.39843 0.40254 0.40477 0.41179 Eigenvalues --- 0.42469 0.43754 0.45367 0.60256 0.66019 Eigenvalues --- 0.96721 0.999381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00680 0.07826 -0.08845 0.00429 -0.10073 R6 R7 R8 R9 R10 1 -0.00885 -0.02119 -0.07322 0.37557 0.09084 R11 R12 R13 R14 R15 1 0.18202 0.22052 0.01914 0.07328 -0.00685 R16 R17 R18 R19 R20 1 -0.00619 0.50295 0.13918 0.21270 0.08596 R21 R22 R23 R24 A1 1 -0.02899 -0.01435 -0.02229 -0.02103 -0.04433 A2 A3 A4 A5 A6 1 -0.00323 0.04229 -0.03449 0.00484 0.01862 A7 A8 A9 A10 A11 1 0.01156 0.03675 0.04632 0.02599 0.07398 A12 A13 A14 A15 A16 1 0.01064 0.06996 0.03718 -0.01305 0.07794 A17 A18 D1 D2 D3 1 0.03704 0.00102 0.02197 -0.04048 0.05703 D4 D5 D6 D7 D8 1 -0.00542 0.22505 -0.08473 0.18564 -0.12414 D9 D10 D11 D12 D13 1 -0.19006 0.09910 -0.25932 0.02984 0.31708 D14 D15 D16 1 0.05534 0.05351 -0.20823 RFO step: Lambda0=2.758580012D-05 Lambda=-5.67121895D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.06775696 RMS(Int)= 0.00215026 Iteration 2 RMS(Cart)= 0.00252730 RMS(Int)= 0.00038747 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00038747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08132 -0.00024 0.00000 0.00036 0.00036 2.08168 R2 2.64040 0.00127 0.00000 -0.00126 -0.00110 2.63930 R3 2.62920 -0.00886 0.00000 0.00271 0.00269 2.63189 R4 2.08325 0.00067 0.00000 -0.00118 -0.00118 2.08207 R5 2.57839 0.01963 0.00000 -0.00511 -0.00495 2.57345 R6 2.07703 0.00086 0.00000 -0.00078 -0.00104 2.07598 R7 2.07495 0.00092 0.00000 -0.00281 -0.00309 2.07187 R8 2.61316 -0.00004 0.00000 0.00174 0.00243 2.61559 R9 4.09832 -0.00166 0.00000 -0.05576 -0.05679 4.04153 R10 4.53212 -0.00062 0.00000 -0.08373 -0.08368 4.44844 R11 4.96007 0.00117 0.00000 -0.03441 -0.03427 4.92580 R12 5.40874 0.00084 0.00000 -0.03862 -0.03977 5.36897 R13 4.60104 -0.00147 0.00000 -0.05607 -0.05549 4.54556 R14 4.60618 -0.00134 0.00000 -0.14663 -0.14600 4.46018 R15 2.08177 -0.00109 0.00000 0.00016 0.00020 2.08196 R16 2.08065 0.00005 0.00000 0.00158 0.00158 2.08224 R17 3.89529 0.00017 0.00000 0.00794 0.00764 3.90293 R18 4.37915 0.00170 0.00000 -0.05024 -0.05020 4.32895 R19 4.75089 0.00015 0.00000 0.02386 0.02497 4.77586 R20 4.41109 0.00285 0.00000 0.06334 0.06327 4.47436 R21 2.08260 -0.00027 0.00000 -0.00006 -0.00008 2.08252 R22 2.07451 0.00002 0.00000 0.00063 0.00055 2.07505 R23 2.08023 -0.00004 0.00000 -0.00073 -0.00074 2.07949 R24 2.07545 0.00058 0.00000 -0.00095 -0.00162 2.07383 A1 2.06912 0.00082 0.00000 -0.00020 -0.00018 2.06895 A2 2.08775 0.00018 0.00000 0.00250 0.00263 2.09038 A3 2.11310 -0.00102 0.00000 -0.00200 -0.00219 2.11092 A4 2.06066 -0.00082 0.00000 0.00561 0.00551 2.06616 A5 2.11788 0.00058 0.00000 -0.00249 -0.00247 2.11541 A6 2.08814 0.00032 0.00000 -0.00647 -0.00660 2.08155 A7 2.00690 0.00097 0.00000 0.00995 0.00963 2.01654 A8 2.09807 -0.00025 0.00000 -0.00214 -0.00200 2.09607 A9 2.10569 -0.00104 0.00000 0.00256 0.00272 2.10841 A10 2.08780 0.00082 0.00000 0.00468 0.00463 2.09242 A11 2.09682 -0.00128 0.00000 -0.00646 -0.00646 2.09036 A12 2.00225 0.00050 0.00000 -0.00179 -0.00179 2.00046 A13 2.11687 0.00101 0.00000 -0.00670 -0.00669 2.11017 A14 2.10809 -0.00001 0.00000 -0.00708 -0.00702 2.10108 A15 1.99891 -0.00055 0.00000 0.01395 0.01394 2.01284 A16 2.11066 -0.00007 0.00000 0.00800 0.00776 2.11842 A17 2.09293 -0.00088 0.00000 0.00696 0.00733 2.10027 A18 2.00255 0.00045 0.00000 -0.00423 -0.00450 1.99805 D1 0.05800 -0.00056 0.00000 0.08263 0.08248 0.14049 D2 3.00461 -0.00004 0.00000 0.06235 0.06194 3.06655 D3 -2.90895 -0.00039 0.00000 0.08040 0.08045 -2.82849 D4 0.03766 0.00014 0.00000 0.06012 0.05991 0.09757 D5 2.69102 -0.00027 0.00000 0.01574 0.01591 2.70692 D6 -0.01743 0.00098 0.00000 -0.01188 -0.01257 -0.03001 D7 -0.62705 -0.00038 0.00000 0.01771 0.01768 -0.60937 D8 2.94768 0.00086 0.00000 -0.00991 -0.01080 2.93688 D9 0.57437 -0.00021 0.00000 -0.03983 -0.03981 0.53456 D10 -2.95027 0.00108 0.00000 -0.03631 -0.03616 -2.98643 D11 -2.76523 0.00020 0.00000 -0.05909 -0.05920 -2.82442 D12 -0.00668 0.00149 0.00000 -0.05558 -0.05554 -0.06223 D13 2.71029 -0.00034 0.00000 0.06702 0.06747 2.77776 D14 0.05003 -0.00058 0.00000 0.07585 0.07635 0.12638 D15 -0.01146 0.00032 0.00000 0.03612 0.03558 0.02411 D16 -2.67171 0.00008 0.00000 0.04495 0.04446 -2.62726 Item Value Threshold Converged? Maximum Force 0.019631 0.000450 NO RMS Force 0.002953 0.000300 NO Maximum Displacement 0.218804 0.001800 NO RMS Displacement 0.067416 0.001200 NO Predicted change in Energy=-2.890261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.475634 0.731433 0.931016 2 1 0 -3.550856 0.700597 1.168541 3 6 0 -1.715093 1.797150 1.417299 4 1 0 -2.185135 2.493888 2.129722 5 6 0 0.167343 0.058280 2.277331 6 1 0 1.192853 0.137435 1.891452 7 1 0 -0.030607 0.602160 3.208498 8 6 0 -0.642789 -0.993008 1.884600 9 1 0 -1.511596 -1.276196 2.500054 10 1 0 -0.221096 -1.812769 1.281036 11 6 0 -0.367018 1.845007 1.230410 12 1 0 0.097264 1.392554 0.339244 13 1 0 0.237442 2.607737 1.738967 14 6 0 -1.865985 -0.372724 0.340358 15 1 0 -0.953671 -0.267396 -0.265869 16 1 0 -2.444898 -1.282477 0.136529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101577 0.000000 3 C 1.396655 2.152750 0.000000 4 H 2.151170 2.450501 1.101785 0.000000 5 C 3.041550 3.932810 2.703126 3.389414 0.000000 6 H 3.838368 4.831411 3.381661 4.125585 1.098562 7 H 3.343918 4.069799 2.733841 3.063394 1.096385 8 C 2.691159 3.440624 3.025424 3.820649 1.384110 9 H 2.724302 3.136753 3.264847 3.847640 2.156216 10 H 3.417370 4.173364 3.909234 4.808847 2.155067 11 C 2.403319 3.383833 1.361809 2.129638 2.138686 12 H 2.721595 3.804645 2.147217 3.102918 2.354014 13 H 3.396187 4.279460 2.138438 2.456529 2.606623 14 C 1.392735 2.162567 2.427123 3.394281 2.841136 15 H 2.178661 3.120884 2.770410 3.857467 2.798322 16 H 2.165176 2.494149 3.414248 4.277993 3.633795 6 7 8 9 10 6 H 0.000000 7 H 1.856726 0.000000 8 C 2.155813 2.161489 0.000000 9 H 3.111719 2.494682 1.101728 0.000000 10 H 2.484986 3.095686 1.101872 1.854537 0.000000 11 C 2.405406 2.360227 2.925464 3.558646 3.661035 12 H 2.277057 2.978874 2.937127 3.792066 3.355953 13 H 2.653009 2.500743 3.709634 4.327046 4.467755 14 C 3.467369 3.541925 2.065343 2.367729 2.379971 15 H 3.070096 3.698567 2.290781 2.996546 2.306026 16 H 4.281254 4.337931 2.527278 2.541130 2.556638 11 12 13 14 15 11 C 0.000000 12 H 1.102021 0.000000 13 H 1.098071 1.858909 0.000000 14 C 2.820891 2.640181 3.906874 0.000000 15 H 2.654291 2.055738 3.701960 1.100419 0.000000 16 H 3.910922 3.695872 4.989641 1.097422 1.848261 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.076327 0.954631 -0.255456 2 1 0 -1.580547 1.624994 -0.969492 3 6 0 -1.369653 -0.410145 -0.300113 4 1 0 -1.988510 -0.785931 -1.130612 5 6 0 1.272097 -0.977988 -0.225249 6 1 0 1.671005 -1.586453 0.597844 7 1 0 0.982525 -1.532463 -1.125674 8 6 0 1.551758 0.376210 -0.286047 9 1 0 1.461937 0.912858 -1.244038 10 1 0 2.270392 0.818768 0.422351 11 6 0 -0.715044 -1.298946 0.497410 12 1 0 -0.340342 -0.999835 1.489671 13 1 0 -0.848856 -2.379067 0.351832 14 6 0 -0.025896 1.436360 0.521874 15 1 0 0.230960 0.974923 1.487287 16 1 0 0.319826 2.471472 0.406310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4129391 3.8983459 2.4751032 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.4678705437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.894700 Diff= 0.456D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.485444 Diff=-0.541D+01 RMSDP= 0.591D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.120429 Diff=-0.365D+00 RMSDP= 0.253D-02. It= 4 PL= 0.131D-02 DiagD=F ESCF= 3.072748 Diff=-0.477D-01 RMSDP= 0.283D-03. It= 5 PL= 0.561D-03 DiagD=F ESCF= 3.084994 Diff= 0.122D-01 RMSDP= 0.144D-03. It= 6 PL= 0.246D-03 DiagD=F ESCF= 3.084862 Diff=-0.132D-03 RMSDP= 0.150D-03. It= 7 PL= 0.580D-04 DiagD=F ESCF= 3.084767 Diff=-0.950D-04 RMSDP= 0.335D-04. It= 8 PL= 0.313D-04 DiagD=F ESCF= 3.084798 Diff= 0.312D-04 RMSDP= 0.250D-04. 3-point extrapolation. It= 9 PL= 0.182D-04 DiagD=F ESCF= 3.084795 Diff=-0.311D-05 RMSDP= 0.462D-04. It= 10 PL= 0.587D-04 DiagD=F ESCF= 3.084792 Diff=-0.337D-05 RMSDP= 0.323D-04. It= 11 PL= 0.228D-04 DiagD=F ESCF= 3.084798 Diff= 0.603D-05 RMSDP= 0.241D-04. It= 12 PL= 0.148D-04 DiagD=F ESCF= 3.084795 Diff=-0.289D-05 RMSDP= 0.497D-04. It= 13 PL= 0.451D-05 DiagD=F ESCF= 3.084787 Diff=-0.783D-05 RMSDP= 0.603D-05. 4-point extrapolation. It= 14 PL= 0.324D-05 DiagD=F ESCF= 3.084791 Diff= 0.425D-05 RMSDP= 0.460D-05. It= 15 PL= 0.641D-05 DiagD=F ESCF= 3.084791 Diff=-0.198D-06 RMSDP= 0.193D-04. It= 16 PL= 0.199D-05 DiagD=F ESCF= 3.084790 Diff=-0.126D-05 RMSDP= 0.298D-05. It= 17 PL= 0.167D-05 DiagD=F ESCF= 3.084791 Diff= 0.127D-05 RMSDP= 0.223D-05. 3-point extrapolation. It= 18 PL= 0.125D-05 DiagD=F ESCF= 3.084791 Diff=-0.248D-07 RMSDP= 0.543D-05. It= 19 PL= 0.492D-05 DiagD=F ESCF= 3.084791 Diff=-0.126D-07 RMSDP= 0.262D-05. It= 20 PL= 0.148D-05 DiagD=F ESCF= 3.084791 Diff= 0.247D-07 RMSDP= 0.197D-05. It= 21 PL= 0.111D-05 DiagD=F ESCF= 3.084791 Diff=-0.194D-07 RMSDP= 0.554D-05. It= 22 PL= 0.190D-06 DiagD=F ESCF= 3.084791 Diff=-0.890D-07 RMSDP= 0.146D-06. It= 23 PL= 0.117D-06 DiagD=F ESCF= 3.084791 Diff= 0.633D-07 RMSDP= 0.113D-06. It= 24 PL= 0.677D-07 DiagD=F ESCF= 3.084791 Diff=-0.568D-10 RMSDP= 0.194D-06. It= 25 PL= 0.376D-07 DiagD=F ESCF= 3.084791 Diff=-0.130D-09 RMSDP= 0.377D-07. Energy= 0.113366195602 NIter= 26. Dipole moment= 0.229892 -0.040822 0.039654 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122623 -0.008854753 -0.004002132 2 1 0.000694789 -0.001214272 0.000769126 3 6 -0.020329464 -0.001961439 0.004209701 4 1 -0.002552799 0.002337421 -0.002108482 5 6 -0.000134035 0.001149021 -0.001005915 6 1 0.001258414 -0.001104612 0.000829303 7 1 -0.000149178 -0.000746285 0.002590231 8 6 -0.001076966 -0.001600318 0.003213237 9 1 0.001525461 -0.000373406 0.001280093 10 1 -0.000273526 0.001019493 -0.000794059 11 6 0.022927937 -0.000491346 -0.004485568 12 1 0.001206108 0.002670081 -0.000790093 13 1 0.001435564 -0.000457865 0.000303454 14 6 -0.001610647 0.007732252 0.004103221 15 1 -0.001117546 0.001637773 -0.003494329 16 1 -0.001926734 0.000258254 -0.000617789 ------------------------------------------------------------------- Cartesian Forces: Max 0.022927937 RMS 0.005079449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025546736 RMS 0.003843861 Search for a saddle point. Step number 17 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 Eigenvalues --- -0.07075 0.00661 0.00860 0.01153 0.01778 Eigenvalues --- 0.01908 0.02567 0.03047 0.03330 0.03494 Eigenvalues --- 0.03850 0.04087 0.04462 0.05218 0.09170 Eigenvalues --- 0.09456 0.09944 0.10271 0.11459 0.12014 Eigenvalues --- 0.13752 0.14944 0.15338 0.17917 0.20855 Eigenvalues --- 0.22584 0.25882 0.33637 0.35654 0.37608 Eigenvalues --- 0.38221 0.39777 0.40254 0.40475 0.41173 Eigenvalues --- 0.42462 0.43751 0.45294 0.60328 0.66970 Eigenvalues --- 0.96796 0.998131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00703 0.07776 -0.08785 0.00399 -0.09942 R6 R7 R8 R9 R10 1 -0.00748 -0.01923 -0.07447 0.38795 0.10691 R11 R12 R13 R14 R15 1 0.18979 0.23022 0.02703 0.09783 -0.00768 R16 R17 R18 R19 R20 1 -0.00605 0.49965 0.15300 0.20802 0.08264 R21 R22 R23 R24 A1 1 -0.02939 -0.01413 -0.02183 -0.01946 -0.04508 A2 A3 A4 A5 A6 1 -0.00377 0.04366 -0.03315 0.00434 0.01817 A7 A8 A9 A10 A11 1 0.00898 0.03498 0.04115 0.02843 0.07282 A12 A13 A14 A15 A16 1 0.01326 0.07002 0.03524 -0.01093 0.07389 A17 A18 D1 D2 D3 1 0.03296 -0.00242 -0.00213 -0.05636 0.03276 D4 D5 D6 D7 D8 1 -0.02148 0.22505 -0.07847 0.18578 -0.11773 D9 D10 D11 D12 D13 1 -0.17949 0.10921 -0.24041 0.04829 0.29855 D14 D15 D16 1 0.03242 0.04188 -0.22425 RFO step: Lambda0=1.135772783D-04 Lambda=-3.29310014D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.04755621 RMS(Int)= 0.00103366 Iteration 2 RMS(Cart)= 0.00125317 RMS(Int)= 0.00014576 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00014576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08168 -0.00048 0.00000 0.00049 0.00049 2.08217 R2 2.63930 0.00161 0.00000 0.00005 0.00007 2.63936 R3 2.63189 -0.01057 0.00000 -0.01792 -0.01794 2.61395 R4 2.08207 0.00120 0.00000 0.00005 0.00005 2.08212 R5 2.57345 0.02555 0.00000 0.03323 0.03326 2.60671 R6 2.07598 0.00085 0.00000 0.00242 0.00236 2.07834 R7 2.07187 0.00108 0.00000 0.00528 0.00518 2.07705 R8 2.61559 -0.00073 0.00000 -0.00178 -0.00162 2.61397 R9 4.04153 -0.00176 0.00000 -0.03270 -0.03299 4.00854 R10 4.44844 0.00088 0.00000 0.02041 0.02030 4.46874 R11 4.92580 0.00126 0.00000 -0.04570 -0.04559 4.88021 R12 5.36897 0.00277 0.00000 0.07515 0.07491 5.44387 R13 4.54556 -0.00009 0.00000 -0.01910 -0.01896 4.52659 R14 4.46018 0.00182 0.00000 0.05436 0.05456 4.51475 R15 2.08196 -0.00127 0.00000 -0.00343 -0.00339 2.07857 R16 2.08224 -0.00043 0.00000 -0.00209 -0.00209 2.08015 R17 3.90293 -0.00204 0.00000 0.07233 0.07225 3.97519 R18 4.32895 0.00265 0.00000 0.11125 0.11139 4.44034 R19 4.77586 -0.00002 0.00000 0.05861 0.05885 4.83471 R20 4.47436 0.00180 0.00000 0.04451 0.04443 4.51879 R21 2.08252 -0.00032 0.00000 -0.00199 -0.00194 2.08057 R22 2.07505 -0.00014 0.00000 0.00092 0.00085 2.07591 R23 2.07949 0.00000 0.00000 0.00116 0.00110 2.08059 R24 2.07383 0.00093 0.00000 0.00172 0.00158 2.07540 A1 2.06895 0.00115 0.00000 -0.00177 -0.00173 2.06722 A2 2.09038 -0.00001 0.00000 -0.00255 -0.00251 2.08786 A3 2.11092 -0.00114 0.00000 0.00384 0.00375 2.11466 A4 2.06616 -0.00184 0.00000 0.00048 0.00037 2.06653 A5 2.11541 0.00079 0.00000 -0.00022 -0.00035 2.11505 A6 2.08155 0.00114 0.00000 0.00486 0.00478 2.08632 A7 2.01654 0.00031 0.00000 -0.00209 -0.00254 2.01399 A8 2.09607 -0.00043 0.00000 -0.00201 -0.00233 2.09374 A9 2.10841 -0.00051 0.00000 -0.01241 -0.01268 2.09574 A10 2.09242 -0.00018 0.00000 0.00235 0.00219 2.09461 A11 2.09036 -0.00003 0.00000 0.00243 0.00233 2.09268 A12 2.00046 0.00044 0.00000 0.00734 0.00722 2.00768 A13 2.11017 0.00148 0.00000 0.00395 0.00377 2.11395 A14 2.10108 0.00109 0.00000 -0.00583 -0.00591 2.09517 A15 2.01284 -0.00223 0.00000 -0.00801 -0.00815 2.00469 A16 2.11842 -0.00022 0.00000 -0.00227 -0.00227 2.11616 A17 2.10027 -0.00192 0.00000 -0.00320 -0.00311 2.09715 A18 1.99805 0.00117 0.00000 0.00235 0.00231 2.00036 D1 0.14049 -0.00170 0.00000 -0.09760 -0.09756 0.04293 D2 3.06655 -0.00111 0.00000 -0.06984 -0.06986 2.99670 D3 -2.82849 -0.00164 0.00000 -0.09417 -0.09406 -2.92255 D4 0.09757 -0.00105 0.00000 -0.06641 -0.06635 0.03122 D5 2.70692 -0.00141 0.00000 -0.00134 -0.00119 2.70574 D6 -0.03001 0.00117 0.00000 0.00723 0.00710 -0.02291 D7 -0.60937 -0.00136 0.00000 -0.00472 -0.00465 -0.61402 D8 2.93688 0.00121 0.00000 0.00385 0.00364 2.94052 D9 0.53456 0.00114 0.00000 0.05661 0.05667 0.59123 D10 -2.98643 0.00171 0.00000 0.02439 0.02449 -2.96194 D11 -2.82442 0.00138 0.00000 0.08408 0.08414 -2.74028 D12 -0.06223 0.00195 0.00000 0.05186 0.05196 -0.01026 D13 2.77776 -0.00128 0.00000 -0.05429 -0.05412 2.72364 D14 0.12638 -0.00192 0.00000 -0.08406 -0.08388 0.04250 D15 0.02411 0.00051 0.00000 -0.00446 -0.00469 0.01942 D16 -2.62726 -0.00013 0.00000 -0.03423 -0.03446 -2.66171 Item Value Threshold Converged? Maximum Force 0.025547 0.000450 NO RMS Force 0.003844 0.000300 NO Maximum Displacement 0.136676 0.001800 NO RMS Displacement 0.047949 0.001200 NO Predicted change in Energy=-1.697652D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483352 0.725668 0.940918 2 1 0 -3.548092 0.683813 1.221304 3 6 0 -1.716518 1.799362 1.399059 4 1 0 -2.195094 2.542023 2.057397 5 6 0 0.163256 0.067948 2.302099 6 1 0 1.204466 0.152505 1.958124 7 1 0 -0.063835 0.580216 3.247663 8 6 0 -0.618447 -0.993804 1.883757 9 1 0 -1.479490 -1.314811 2.488250 10 1 0 -0.185015 -1.773934 1.239382 11 6 0 -0.347999 1.824125 1.227825 12 1 0 0.121994 1.381358 0.336059 13 1 0 0.256431 2.586382 1.738100 14 6 0 -1.893112 -0.367185 0.332106 15 1 0 -1.007459 -0.252950 -0.311923 16 1 0 -2.477212 -1.279047 0.149070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101835 0.000000 3 C 1.396692 2.151908 0.000000 4 H 2.151457 2.445935 1.101812 0.000000 5 C 3.047942 3.914271 2.710503 3.426769 0.000000 6 H 3.868233 4.838594 3.399535 4.156520 1.099812 7 H 3.346086 4.031986 2.763153 3.131722 1.099127 8 C 2.706178 3.440358 3.040143 3.875312 1.383252 9 H 2.750551 3.143050 3.307657 3.946251 2.155294 10 H 3.408731 4.165470 3.890944 4.830844 2.154806 11 C 2.418400 3.397197 1.379412 2.148330 2.121228 12 H 2.753837 3.839240 2.164445 3.111116 2.364754 13 H 3.406490 4.285002 2.151018 2.472629 2.582497 14 C 1.383244 2.152727 2.421466 3.395779 2.880774 15 H 2.169231 3.111772 2.764454 3.851756 2.882128 16 H 2.155445 2.479777 3.408479 4.280406 3.663605 6 7 8 9 10 6 H 0.000000 7 H 1.858611 0.000000 8 C 2.154661 2.155313 0.000000 9 H 3.104460 2.484334 1.099933 0.000000 10 H 2.481615 3.096757 1.100766 1.856376 0.000000 11 C 2.395370 2.389101 2.905876 3.566772 3.601767 12 H 2.304977 3.025524 2.930020 3.803421 3.296379 13 H 2.621247 2.531018 3.688409 4.335373 4.410890 14 C 3.536806 3.569915 2.103578 2.391241 2.391586 15 H 3.195328 3.775612 2.349725 3.031721 2.323006 16 H 4.344740 4.345403 2.558419 2.543323 2.586089 11 12 13 14 15 11 C 0.000000 12 H 1.100992 0.000000 13 H 1.098523 1.853611 0.000000 14 C 2.826928 2.667971 3.914194 0.000000 15 H 2.668324 2.089620 3.723147 1.101001 0.000000 16 H 3.914963 3.724056 4.993932 1.098256 1.850827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.220842 0.762327 -0.274241 2 1 0 -1.799256 1.324869 -1.024589 3 6 0 -1.287639 -0.632657 -0.291753 4 1 0 -1.883396 -1.118972 -1.080778 5 6 0 1.419382 -0.760186 -0.240731 6 1 0 1.932230 -1.319214 0.555548 7 1 0 1.240609 -1.319957 -1.169588 8 6 0 1.481651 0.621450 -0.265040 9 1 0 1.334023 1.162268 -1.211388 10 1 0 2.077663 1.157256 0.489525 11 6 0 -0.461338 -1.397339 0.505282 12 1 0 -0.151674 -1.049386 1.502890 13 1 0 -0.407382 -2.484615 0.358074 14 6 0 -0.298756 1.424891 0.515777 15 1 0 -0.008636 1.035333 1.503844 16 1 0 -0.128925 2.501496 0.380699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3858378 3.8705394 2.4586965 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1170936934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.695D+00 DiagD=T ESCF= 9.516214 Diff= 0.518D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.579414 Diff=-0.594D+01 RMSDP= 0.709D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.107559 Diff=-0.472D+00 RMSDP= 0.363D-02. It= 4 PL= 0.148D-02 DiagD=F ESCF= 3.022308 Diff=-0.853D-01 RMSDP= 0.621D-03. It= 5 PL= 0.657D-03 DiagD=F ESCF= 3.041287 Diff= 0.190D-01 RMSDP= 0.311D-03. It= 6 PL= 0.300D-03 DiagD=F ESCF= 3.040658 Diff=-0.628D-03 RMSDP= 0.294D-03. It= 7 PL= 0.677D-04 DiagD=F ESCF= 3.040273 Diff=-0.385D-03 RMSDP= 0.382D-04. It= 8 PL= 0.356D-04 DiagD=F ESCF= 3.040426 Diff= 0.154D-03 RMSDP= 0.280D-04. 3-point extrapolation. It= 9 PL= 0.212D-04 DiagD=F ESCF= 3.040422 Diff=-0.398D-05 RMSDP= 0.497D-04. It= 10 PL= 0.723D-04 DiagD=F ESCF= 3.040418 Diff=-0.482D-05 RMSDP= 0.370D-04. It= 11 PL= 0.284D-04 DiagD=F ESCF= 3.040426 Diff= 0.845D-05 RMSDP= 0.273D-04. It= 12 PL= 0.186D-04 DiagD=F ESCF= 3.040422 Diff=-0.373D-05 RMSDP= 0.530D-04. It= 13 PL= 0.309D-05 DiagD=F ESCF= 3.040413 Diff=-0.906D-05 RMSDP= 0.755D-05. It= 14 PL= 0.229D-05 DiagD=F ESCF= 3.040418 Diff= 0.461D-05 RMSDP= 0.571D-05. 3-point extrapolation. It= 15 PL= 0.163D-05 DiagD=F ESCF= 3.040418 Diff=-0.162D-06 RMSDP= 0.172D-04. It= 16 PL= 0.732D-05 DiagD=F ESCF= 3.040418 Diff=-0.516D-07 RMSDP= 0.640D-05. It= 17 PL= 0.182D-05 DiagD=F ESCF= 3.040418 Diff= 0.107D-06 RMSDP= 0.485D-05. It= 18 PL= 0.137D-05 DiagD=F ESCF= 3.040418 Diff=-0.116D-06 RMSDP= 0.152D-04. It= 19 PL= 0.385D-06 DiagD=F ESCF= 3.040417 Diff=-0.650D-06 RMSDP= 0.876D-07. It= 20 PL= 0.167D-06 DiagD=F ESCF= 3.040418 Diff= 0.494D-06 RMSDP= 0.670D-07. Energy= 0.111735474601 NIter= 21. Dipole moment= 0.220705 -0.008905 0.045579 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000749836 -0.000120753 0.000346581 2 1 0.000148874 -0.000273799 0.000352179 3 6 -0.003103934 -0.000507551 0.000560980 4 1 -0.000511901 0.000628306 -0.000740703 5 6 0.000173607 0.001843999 -0.000003565 6 1 0.000357178 -0.000294150 0.000340884 7 1 0.000062263 -0.000120650 0.000494111 8 6 -0.001229256 -0.000910091 -0.000393810 9 1 0.000398382 -0.000204019 0.000650607 10 1 -0.000208423 0.000443749 -0.000393923 11 6 0.003605619 -0.001180656 -0.000406953 12 1 0.000150253 0.000650306 -0.000277602 13 1 0.000339297 -0.000132955 0.000206003 14 6 0.001670602 -0.000186413 0.000306571 15 1 -0.000325942 0.000381253 -0.000706220 16 1 -0.000776784 -0.000016578 -0.000335139 ------------------------------------------------------------------- Cartesian Forces: Max 0.003605619 RMS 0.000907274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003876263 RMS 0.000673059 Search for a saddle point. Step number 18 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 Eigenvalues --- -0.07277 0.00542 0.01091 0.01198 0.01799 Eigenvalues --- 0.01927 0.02475 0.03067 0.03344 0.03495 Eigenvalues --- 0.03846 0.04075 0.04447 0.05218 0.09212 Eigenvalues --- 0.09542 0.09952 0.10320 0.11479 0.12068 Eigenvalues --- 0.13813 0.14957 0.15385 0.17889 0.20876 Eigenvalues --- 0.22612 0.26086 0.33721 0.35706 0.37718 Eigenvalues --- 0.38255 0.39858 0.40265 0.40482 0.41179 Eigenvalues --- 0.42469 0.43763 0.45358 0.60334 0.67005 Eigenvalues --- 0.96925 0.999551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00708 0.08069 -0.09262 0.00452 -0.10191 R6 R7 R8 R9 R10 1 -0.00761 -0.02042 -0.07837 0.41155 0.10978 R11 R12 R13 R14 R15 1 0.21044 0.21113 0.03497 0.10754 -0.00822 R16 R17 R18 R19 R20 1 -0.00536 0.47894 0.11733 0.18532 0.04277 R21 R22 R23 R24 A1 1 -0.03020 -0.01554 -0.02230 -0.02105 -0.04660 A2 A3 A4 A5 A6 1 -0.00484 0.04615 -0.03620 0.00837 0.01796 A7 A8 A9 A10 A11 1 0.01555 0.04011 0.04673 0.02687 0.07201 A12 A13 A14 A15 A16 1 0.00817 0.07371 0.04168 -0.00708 0.07433 A17 A18 D1 D2 D3 1 0.03445 -0.00134 0.00807 -0.05015 0.04315 D4 D5 D6 D7 D8 1 -0.01507 0.22305 -0.08117 0.18349 -0.12073 D9 D10 D11 D12 D13 1 -0.18919 0.11575 -0.25379 0.05115 0.30126 D14 D15 D16 1 0.03592 0.03127 -0.23407 RFO step: Lambda0=4.335299496D-05 Lambda=-2.81987951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02868208 RMS(Int)= 0.00039729 Iteration 2 RMS(Cart)= 0.00045116 RMS(Int)= 0.00005174 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08217 -0.00004 0.00000 0.00034 0.00034 2.08251 R2 2.63936 -0.00001 0.00000 0.00071 0.00072 2.64008 R3 2.61395 -0.00006 0.00000 0.00236 0.00236 2.61631 R4 2.08212 0.00020 0.00000 0.00000 0.00000 2.08212 R5 2.60671 0.00388 0.00000 0.00632 0.00634 2.61305 R6 2.07834 0.00027 0.00000 0.00067 0.00063 2.07898 R7 2.07705 0.00008 0.00000 0.00055 0.00051 2.07756 R8 2.61397 0.00064 0.00000 -0.00035 -0.00027 2.61370 R9 4.00854 -0.00091 0.00000 -0.02122 -0.02136 3.98717 R10 4.46874 0.00021 0.00000 0.00013 0.00012 4.46886 R11 4.88021 -0.00015 0.00000 -0.03364 -0.03360 4.84661 R12 5.44387 0.00095 0.00000 0.04457 0.04445 5.48832 R13 4.52659 -0.00014 0.00000 -0.02610 -0.02603 4.50057 R14 4.51475 0.00059 0.00000 0.01071 0.01079 4.52554 R15 2.07857 -0.00020 0.00000 -0.00047 -0.00047 2.07810 R16 2.08015 -0.00017 0.00000 -0.00143 -0.00143 2.07872 R17 3.97519 -0.00181 0.00000 0.04090 0.04085 4.01603 R18 4.44034 0.00073 0.00000 0.03436 0.03439 4.47472 R19 4.83471 -0.00004 0.00000 0.04962 0.04976 4.88447 R20 4.51879 0.00065 0.00000 0.02531 0.02530 4.54409 R21 2.08057 -0.00006 0.00000 -0.00066 -0.00065 2.07992 R22 2.07591 0.00028 0.00000 0.00069 0.00067 2.07658 R23 2.08059 -0.00014 0.00000 -0.00137 -0.00138 2.07921 R24 2.07540 0.00051 0.00000 0.00088 0.00080 2.07620 A1 2.06722 0.00015 0.00000 -0.00165 -0.00164 2.06557 A2 2.08786 0.00004 0.00000 -0.00127 -0.00125 2.08661 A3 2.11466 -0.00016 0.00000 0.00241 0.00238 2.11704 A4 2.06653 -0.00031 0.00000 0.00018 0.00018 2.06671 A5 2.11505 0.00016 0.00000 0.00035 0.00033 2.11539 A6 2.08632 0.00019 0.00000 0.00022 0.00022 2.08655 A7 2.01399 -0.00008 0.00000 -0.00164 -0.00168 2.01231 A8 2.09374 -0.00024 0.00000 -0.00017 -0.00015 2.09359 A9 2.09574 0.00016 0.00000 -0.00202 -0.00200 2.09374 A10 2.09461 -0.00014 0.00000 0.00158 0.00150 2.09611 A11 2.09268 0.00010 0.00000 0.00268 0.00261 2.09529 A12 2.00768 0.00016 0.00000 0.00506 0.00498 2.01265 A13 2.11395 0.00019 0.00000 0.00053 0.00052 2.11447 A14 2.09517 0.00012 0.00000 -0.00164 -0.00163 2.09354 A15 2.00469 -0.00034 0.00000 -0.00101 -0.00102 2.00367 A16 2.11616 0.00003 0.00000 0.00201 0.00200 2.11816 A17 2.09715 -0.00068 0.00000 -0.00241 -0.00236 2.09480 A18 2.00036 0.00036 0.00000 0.00277 0.00275 2.00312 D1 0.04293 -0.00048 0.00000 -0.04653 -0.04654 -0.00361 D2 2.99670 -0.00022 0.00000 -0.04191 -0.04195 2.95475 D3 -2.92255 -0.00064 0.00000 -0.04309 -0.04307 -2.96562 D4 0.03122 -0.00038 0.00000 -0.03847 -0.03848 -0.00726 D5 2.70574 -0.00029 0.00000 0.02152 0.02156 2.72730 D6 -0.02291 0.00045 0.00000 0.01416 0.01408 -0.00882 D7 -0.61402 -0.00011 0.00000 0.01801 0.01802 -0.59600 D8 2.94052 0.00063 0.00000 0.01065 0.01054 2.95106 D9 0.59123 0.00029 0.00000 0.02165 0.02167 0.61290 D10 -2.96194 0.00010 0.00000 0.01542 0.01546 -2.94648 D11 -2.74028 0.00050 0.00000 0.02631 0.02631 -2.71397 D12 -0.01026 0.00031 0.00000 0.02008 0.02010 0.00983 D13 2.72364 -0.00040 0.00000 -0.02851 -0.02844 2.69520 D14 0.04250 -0.00074 0.00000 -0.05274 -0.05269 -0.01019 D15 0.01942 0.00004 0.00000 -0.01815 -0.01821 0.00122 D16 -2.66171 -0.00030 0.00000 -0.04238 -0.04246 -2.70417 Item Value Threshold Converged? Maximum Force 0.003876 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.078342 0.001800 NO RMS Displacement 0.028736 0.001200 NO Predicted change in Energy=-1.230782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485746 0.724365 0.949046 2 1 0 -3.542270 0.677885 1.258946 3 6 0 -1.712081 1.801191 1.389159 4 1 0 -2.188783 2.563674 2.025836 5 6 0 0.155977 0.076381 2.318243 6 1 0 1.204617 0.171929 1.999580 7 1 0 -0.095481 0.578755 3.263264 8 6 0 -0.603871 -0.993480 1.881181 9 1 0 -1.460028 -1.341758 2.477004 10 1 0 -0.163313 -1.743394 1.207714 11 6 0 -0.339180 1.811472 1.224602 12 1 0 0.131017 1.364744 0.335348 13 1 0 0.268867 2.571328 1.734927 14 6 0 -1.908572 -0.368177 0.324518 15 1 0 -1.030045 -0.256478 -0.328401 16 1 0 -2.500584 -1.276768 0.148220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102017 0.000000 3 C 1.397072 2.151364 0.000000 4 H 2.151911 2.444636 1.101809 0.000000 5 C 3.045207 3.893706 2.706992 3.430747 0.000000 6 H 3.876544 4.830887 3.396209 4.151662 1.100146 7 H 3.330191 3.988417 2.760437 3.138956 1.099397 8 C 2.713176 3.437271 3.046375 3.896950 1.383111 9 H 2.766879 3.146165 3.335426 3.998379 2.155875 10 H 3.398595 4.157232 3.872427 4.829357 2.155645 11 C 2.421875 3.397938 1.382765 2.151468 2.109922 12 H 2.762998 3.849395 2.167489 3.110732 2.364820 13 H 3.408339 4.282108 2.153327 2.474820 2.564714 14 C 1.384491 2.153223 2.424506 3.401287 2.904296 15 H 2.170942 3.115121 2.765716 3.852059 2.919275 16 H 2.155476 2.477800 3.411085 4.286217 3.687456 6 7 8 9 10 6 H 0.000000 7 H 1.858133 0.000000 8 C 2.154722 2.154190 0.000000 9 H 3.101534 2.483659 1.099686 0.000000 10 H 2.483294 3.101977 1.100009 1.858462 0.000000 11 C 2.381597 2.394812 2.892907 3.573188 3.559254 12 H 2.311946 3.040028 2.913911 3.800430 3.241632 13 H 2.588973 2.537501 3.672998 4.341888 4.368244 14 C 3.576241 3.580531 2.125194 2.404630 2.391064 15 H 3.255264 3.804087 2.367921 3.038588 2.306902 16 H 4.388026 4.350975 2.584749 2.551513 2.608276 11 12 13 14 15 11 C 0.000000 12 H 1.100647 0.000000 13 H 1.098878 1.853015 0.000000 14 C 2.832669 2.676389 3.920610 0.000000 15 H 2.676851 2.101663 3.733762 1.100268 0.000000 16 H 3.920140 3.733353 4.999534 1.098679 1.852200 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.275795 -0.660838 -0.287684 2 1 0 1.875967 -1.163903 -1.063030 3 6 0 1.233870 0.735599 -0.283305 4 1 0 1.804923 1.279678 -1.052629 5 6 0 -1.471656 0.652008 -0.252575 6 1 0 -2.033021 1.186930 0.527841 7 1 0 -1.330047 1.205123 -1.192088 8 6 0 -1.436260 -0.730650 -0.252920 9 1 0 -1.265515 -1.277697 -1.191480 10 1 0 -1.960898 -1.295313 0.531893 11 6 0 0.336818 1.422859 0.513571 12 1 0 0.055662 1.047051 1.509133 13 1 0 0.191171 2.502592 0.370404 14 6 0 0.427403 -1.408361 0.511224 15 1 0 0.116574 -1.053726 1.505312 16 1 0 0.349358 -2.494436 0.364780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704250 3.8633989 2.4541251 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9979504750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.731D+00 DiagD=T ESCF= 100.835406 Diff= 0.965D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.986439 Diff=-0.808D+02 RMSDP= 0.456D-01. It= 3 PL= 0.248D-01 DiagD=F ESCF= 6.017058 Diff=-0.140D+02 RMSDP= 0.425D-01. It= 4 PL= 0.650D-02 DiagD=F ESCF= -0.995134 Diff=-0.701D+01 RMSDP= 0.721D-02. It= 5 PL= 0.535D-02 DiagD=F ESCF= 3.116518 Diff= 0.411D+01 RMSDP= 0.340D-02. It= 6 PL= 0.182D-02 DiagD=F ESCF= 3.051069 Diff=-0.654D-01 RMSDP= 0.177D-02. It= 7 PL= 0.517D-03 DiagD=F ESCF= 3.037262 Diff=-0.138D-01 RMSDP= 0.559D-03. It= 8 PL= 0.204D-03 DiagD=F ESCF= 3.039657 Diff= 0.239D-02 RMSDP= 0.377D-03. It= 9 PL= 0.140D-03 DiagD=F ESCF= 3.038994 Diff=-0.663D-03 RMSDP= 0.683D-03. It= 10 PL= 0.728D-04 DiagD=F ESCF= 3.037521 Diff=-0.147D-02 RMSDP= 0.131D-03. It= 11 PL= 0.298D-04 DiagD=F ESCF= 3.038243 Diff= 0.722D-03 RMSDP= 0.710D-04. It= 12 PL= 0.192D-04 DiagD=F ESCF= 3.038219 Diff=-0.243D-04 RMSDP= 0.113D-03. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.038176 Diff=-0.427D-04 RMSDP= 0.271D-04. 4-point extrapolation. It= 14 PL= 0.608D-05 DiagD=F ESCF= 3.038193 Diff= 0.167D-04 RMSDP= 0.166D-04. It= 15 PL= 0.721D-05 DiagD=F ESCF= 3.038193 Diff= 0.227D-06 RMSDP= 0.658D-04. It= 16 PL= 0.311D-05 DiagD=F ESCF= 3.038179 Diff=-0.142D-04 RMSDP= 0.404D-05. It= 17 PL= 0.650D-05 DiagD=F ESCF= 3.038190 Diff= 0.114D-04 RMSDP= 0.639D-05. It= 18 PL= 0.237D-05 DiagD=F ESCF= 3.038190 Diff=-0.179D-06 RMSDP= 0.787D-05. It= 19 PL= 0.107D-05 DiagD=F ESCF= 3.038190 Diff=-0.214D-06 RMSDP= 0.262D-05. It= 20 PL= 0.659D-06 DiagD=F ESCF= 3.038190 Diff= 0.480D-07 RMSDP= 0.168D-05. 3-point extrapolation. It= 21 PL= 0.446D-06 DiagD=F ESCF= 3.038190 Diff=-0.133D-07 RMSDP= 0.359D-05. It= 22 PL= 0.174D-05 DiagD=F ESCF= 3.038190 Diff=-0.111D-07 RMSDP= 0.183D-05. It= 23 PL= 0.690D-06 DiagD=F ESCF= 3.038190 Diff= 0.212D-07 RMSDP= 0.161D-05. It= 24 PL= 0.427D-06 DiagD=F ESCF= 3.038190 Diff=-0.118D-07 RMSDP= 0.358D-05. It= 25 PL= 0.329D-06 DiagD=F ESCF= 3.038190 Diff=-0.379D-07 RMSDP= 0.432D-06. It= 26 PL= 0.184D-06 DiagD=F ESCF= 3.038190 Diff= 0.237D-07 RMSDP= 0.179D-06. It= 27 PL= 0.679D-07 DiagD=F ESCF= 3.038190 Diff=-0.169D-09 RMSDP= 0.199D-06. It= 28 PL= 0.325D-07 DiagD=F ESCF= 3.038190 Diff=-0.149D-09 RMSDP= 0.733D-07. Energy= 0.111653599932 NIter= 29. Dipole moment= -0.216505 -0.004916 0.048367 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001132194 -0.002145103 -0.001370964 2 1 0.000068080 0.000047021 -0.000308607 3 6 0.000099476 -0.000596553 0.000212477 4 1 -0.000110392 0.000045506 -0.000088431 5 6 -0.000043004 0.000207625 -0.000155025 6 1 0.000262717 -0.000211854 0.000131300 7 1 0.000077442 -0.000132390 0.000432011 8 6 -0.000833004 -0.000006048 -0.000726392 9 1 0.000197633 0.000051916 0.000009175 10 1 0.000190157 -0.000170793 0.000227631 11 6 -0.000380320 -0.000229831 -0.000148519 12 1 0.000060636 0.000067001 -0.000218405 13 1 0.000005092 0.000207640 -0.000161755 14 6 -0.000573638 0.002416306 0.002350883 15 1 -0.000120553 0.000361021 -0.000305483 16 1 -0.000032516 0.000088536 0.000120105 ------------------------------------------------------------------- Cartesian Forces: Max 0.002416306 RMS 0.000682966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003441582 RMS 0.000506223 Search for a saddle point. Step number 19 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 19 Eigenvalues --- -0.07489 0.00533 0.01059 0.01197 0.01789 Eigenvalues --- 0.01936 0.02429 0.03074 0.03347 0.03444 Eigenvalues --- 0.03846 0.04020 0.04420 0.05211 0.09238 Eigenvalues --- 0.09546 0.09951 0.10346 0.11413 0.12100 Eigenvalues --- 0.13897 0.14963 0.15376 0.17767 0.20884 Eigenvalues --- 0.22627 0.26295 0.33960 0.35726 0.37784 Eigenvalues --- 0.38330 0.39891 0.40264 0.40503 0.41183 Eigenvalues --- 0.42472 0.43790 0.45468 0.60150 0.66348 Eigenvalues --- 0.96778 0.998291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00717 0.08289 -0.08674 0.00513 -0.10284 R6 R7 R8 R9 R10 1 -0.00634 -0.02028 -0.08466 0.42478 0.10606 R11 R12 R13 R14 R15 1 0.22606 0.19119 0.03462 0.10550 -0.01036 R16 R17 R18 R19 R20 1 -0.00539 0.47290 0.10737 0.17531 0.03023 R21 R22 R23 R24 A1 1 -0.03307 -0.01696 -0.02270 -0.02201 -0.04723 A2 A3 A4 A5 A6 1 -0.00721 0.04956 -0.04085 0.01412 0.01686 A7 A8 A9 A10 A11 1 0.02271 0.03956 0.04480 0.02544 0.07226 A12 A13 A14 A15 A16 1 0.00399 0.07640 0.04339 -0.00739 0.07391 A17 A18 D1 D2 D3 1 0.03088 0.00011 0.01840 -0.04158 0.05055 D4 D5 D6 D7 D8 1 -0.00943 0.20924 -0.09363 0.17277 -0.13009 D9 D10 D11 D12 D13 1 -0.18624 0.12493 -0.25284 0.05834 0.31006 D14 D15 D16 1 0.04338 0.03324 -0.23344 RFO step: Lambda0=2.560020559D-06 Lambda=-5.10013058D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00482237 RMS(Int)= 0.00001149 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08251 -0.00015 0.00000 -0.00003 -0.00003 2.08248 R2 2.64008 -0.00055 0.00000 0.00096 0.00096 2.64105 R3 2.61631 -0.00344 0.00000 -0.00825 -0.00825 2.60805 R4 2.08212 0.00003 0.00000 0.00011 0.00011 2.08223 R5 2.61305 -0.00001 0.00000 -0.00210 -0.00210 2.61095 R6 2.07898 -0.00002 0.00000 0.00048 0.00048 2.07946 R7 2.07756 0.00014 0.00000 0.00062 0.00062 2.07818 R8 2.61370 0.00029 0.00000 -0.00048 -0.00048 2.61322 R9 3.98717 -0.00023 0.00000 0.00994 0.00994 3.99711 R10 4.46886 0.00012 0.00000 0.00608 0.00608 4.47494 R11 4.84661 -0.00020 0.00000 0.01395 0.01396 4.86056 R12 5.48832 -0.00034 0.00000 -0.00308 -0.00308 5.48524 R13 4.50057 0.00045 0.00000 0.01201 0.01201 4.51258 R14 4.52554 0.00033 0.00000 0.01023 0.01023 4.53577 R15 2.07810 -0.00012 0.00000 -0.00021 -0.00021 2.07790 R16 2.07872 0.00005 0.00000 0.00019 0.00019 2.07890 R17 4.01603 0.00016 0.00000 -0.00203 -0.00202 4.01401 R18 4.47472 0.00001 0.00000 0.00757 0.00757 4.48230 R19 4.88447 -0.00037 0.00000 -0.00698 -0.00698 4.87749 R20 4.54409 -0.00011 0.00000 -0.00192 -0.00192 4.54217 R21 2.07992 0.00012 0.00000 0.00023 0.00023 2.08015 R22 2.07658 0.00019 0.00000 -0.00015 -0.00015 2.07643 R23 2.07921 0.00012 0.00000 0.00079 0.00079 2.07999 R24 2.07620 0.00014 0.00000 0.00028 0.00028 2.07648 A1 2.06557 0.00033 0.00000 -0.00083 -0.00083 2.06474 A2 2.08661 0.00016 0.00000 0.00052 0.00052 2.08713 A3 2.11704 -0.00047 0.00000 0.00040 0.00040 2.11744 A4 2.06671 -0.00002 0.00000 -0.00108 -0.00108 2.06563 A5 2.11539 -0.00007 0.00000 0.00003 0.00003 2.11541 A6 2.08655 0.00013 0.00000 0.00157 0.00157 2.08812 A7 2.01231 -0.00008 0.00000 -0.00088 -0.00088 2.01144 A8 2.09359 0.00008 0.00000 0.00006 0.00006 2.09365 A9 2.09374 0.00001 0.00000 0.00027 0.00027 2.09401 A10 2.09611 -0.00017 0.00000 -0.00151 -0.00152 2.09459 A11 2.09529 -0.00010 0.00000 0.00044 0.00043 2.09572 A12 2.01265 0.00008 0.00000 -0.00108 -0.00108 2.01157 A13 2.11447 0.00002 0.00000 0.00111 0.00111 2.11558 A14 2.09354 -0.00014 0.00000 0.00125 0.00125 2.09480 A15 2.00367 -0.00002 0.00000 -0.00237 -0.00237 2.00130 A16 2.11816 -0.00036 0.00000 -0.00054 -0.00054 2.11762 A17 2.09480 -0.00016 0.00000 0.00062 0.00062 2.09541 A18 2.00312 0.00029 0.00000 -0.00159 -0.00159 2.00153 D1 -0.00361 -0.00006 0.00000 0.00216 0.00216 -0.00145 D2 2.95475 0.00022 0.00000 0.00554 0.00554 2.96029 D3 -2.96562 -0.00021 0.00000 0.00159 0.00159 -2.96403 D4 -0.00726 0.00006 0.00000 0.00497 0.00497 -0.00229 D5 2.72730 -0.00044 0.00000 -0.00756 -0.00756 2.71974 D6 -0.00882 0.00015 0.00000 -0.00285 -0.00285 -0.01168 D7 -0.59600 -0.00027 0.00000 -0.00712 -0.00712 -0.60313 D8 2.95106 0.00033 0.00000 -0.00241 -0.00241 2.94865 D9 0.61290 -0.00009 0.00000 -0.00399 -0.00399 0.60891 D10 -2.94648 -0.00049 0.00000 -0.00457 -0.00457 -2.95105 D11 -2.71397 0.00017 0.00000 -0.00084 -0.00084 -2.71481 D12 0.00983 -0.00023 0.00000 -0.00142 -0.00142 0.00842 D13 2.69520 -0.00016 0.00000 0.00406 0.00406 2.69926 D14 -0.01019 0.00032 0.00000 0.00994 0.00994 -0.00025 D15 0.00122 -0.00019 0.00000 0.00568 0.00568 0.00690 D16 -2.70417 0.00030 0.00000 0.01156 0.01156 -2.69261 Item Value Threshold Converged? Maximum Force 0.003442 0.000450 NO RMS Force 0.000506 0.000300 NO Maximum Displacement 0.012538 0.001800 NO RMS Displacement 0.004827 0.001200 NO Predicted change in Energy=-2.424804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.484565 0.722987 0.947295 2 1 0 -3.541924 0.676761 1.254319 3 6 0 -1.712488 1.800462 1.390214 4 1 0 -2.192049 2.560964 2.027218 5 6 0 0.157743 0.073645 2.317656 6 1 0 1.206054 0.167182 1.996447 7 1 0 -0.089238 0.575363 3.264588 8 6 0 -0.605351 -0.994109 1.881899 9 1 0 -1.462724 -1.337230 2.478766 10 1 0 -0.165649 -1.749937 1.214349 11 6 0 -0.340899 1.814317 1.224307 12 1 0 0.130696 1.368502 0.335183 13 1 0 0.266686 2.575908 1.732419 14 6 0 -1.907337 -0.365662 0.325692 15 1 0 -1.030891 -0.251917 -0.330365 16 1 0 -2.497541 -1.275567 0.149200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102002 0.000000 3 C 1.397581 2.151281 0.000000 4 H 2.151734 2.443309 1.101869 0.000000 5 C 3.046527 3.896405 2.709208 3.434041 0.000000 6 H 3.876894 4.832569 3.398972 4.156711 1.100400 7 H 3.336051 3.996562 2.765698 3.145714 1.099727 8 C 2.711706 3.436441 3.045839 3.895802 1.382857 9 H 2.762980 3.143009 3.330531 3.991457 2.154631 10 H 3.400595 4.158088 3.876722 4.832280 2.155764 11 C 2.421372 3.397278 1.381656 2.151489 2.115182 12 H 2.762419 3.848566 2.167258 3.111284 2.368035 13 H 3.408683 4.282622 2.153033 2.476390 2.572100 14 C 1.380123 2.149621 2.421418 3.397262 2.902665 15 H 2.167030 3.111102 2.763553 3.849517 2.920763 16 H 2.152055 2.474592 3.408574 4.282434 3.684170 6 7 8 9 10 6 H 0.000000 7 H 1.858110 0.000000 8 C 2.154741 2.154401 0.000000 9 H 3.101332 2.482336 1.099577 0.000000 10 H 2.483665 3.101022 1.100108 1.857817 0.000000 11 C 2.387952 2.400226 2.896484 3.572731 3.568573 12 H 2.315030 3.042837 2.918224 3.801963 3.253524 13 H 2.598863 2.544878 3.678018 4.342873 4.378156 14 C 3.573310 3.581637 2.124122 2.403613 2.395706 15 H 3.254785 3.807203 2.371929 3.042302 2.319235 16 H 4.382974 4.351035 2.581056 2.549809 2.607162 11 12 13 14 15 11 C 0.000000 12 H 1.100770 0.000000 13 H 1.098799 1.851645 0.000000 14 C 2.830820 2.676003 3.918940 0.000000 15 H 2.676269 2.101903 3.733012 1.100684 0.000000 16 H 3.918461 3.732737 4.998139 1.098826 1.851730 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.268874 -0.672930 -0.286248 2 1 0 1.865816 -1.182813 -1.059610 3 6 0 1.239358 0.724339 -0.286092 4 1 0 1.814985 1.259967 -1.058019 5 6 0 -1.468920 0.662934 -0.250460 6 1 0 -2.025102 1.200663 0.532094 7 1 0 -1.327656 1.216608 -1.190082 8 6 0 -1.442219 -0.719665 -0.252442 9 1 0 -1.273319 -1.265132 -1.192126 10 1 0 -1.976157 -1.282515 0.527524 11 6 0 0.352530 1.421497 0.511706 12 1 0 0.068617 1.050350 1.508369 13 1 0 0.218166 2.502754 0.369620 14 6 0 0.416175 -1.408608 0.511512 15 1 0 0.113122 -1.051082 1.507423 16 1 0 0.326736 -2.494205 0.366955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3737442 3.8606634 2.4536093 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0045780026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.787911 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.428169 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071381 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026204 Diff=-0.452D-01 RMSDP= 0.270D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037965 Diff= 0.118D-01 RMSDP= 0.157D-03. It= 6 PL= 0.236D-03 DiagD=F ESCF= 3.037825 Diff=-0.140D-03 RMSDP= 0.190D-03. It= 7 PL= 0.646D-04 DiagD=F ESCF= 3.037685 Diff=-0.140D-03 RMSDP= 0.550D-04. It= 8 PL= 0.369D-04 DiagD=F ESCF= 3.037720 Diff= 0.350D-04 RMSDP= 0.416D-04. 3-point extrapolation. It= 9 PL= 0.225D-04 DiagD=F ESCF= 3.037711 Diff=-0.856D-05 RMSDP= 0.836D-04. It= 10 PL= 0.752D-04 DiagD=F ESCF= 3.037704 Diff=-0.724D-05 RMSDP= 0.518D-04. It= 11 PL= 0.272D-04 DiagD=F ESCF= 3.037717 Diff= 0.134D-04 RMSDP= 0.390D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 3.037710 Diff=-0.753D-05 RMSDP= 0.870D-04. 3-point extrapolation. It= 13 PL= 0.311D-05 DiagD=F ESCF= 3.037686 Diff=-0.233D-04 RMSDP= 0.833D-05. It= 14 PL= 0.233D-05 DiagD=F ESCF= 3.037702 Diff= 0.152D-04 RMSDP= 0.613D-05. It= 15 PL= 0.158D-05 DiagD=F ESCF= 3.037700 Diff=-0.165D-05 RMSDP= 0.136D-04. It= 16 PL= 0.770D-06 DiagD=F ESCF= 3.037699 Diff=-0.570D-06 RMSDP= 0.134D-05. 4-point extrapolation. It= 17 PL= 0.491D-06 DiagD=F ESCF= 3.037700 Diff= 0.332D-06 RMSDP= 0.102D-05. It= 18 PL= 0.447D-06 DiagD=F ESCF= 3.037700 Diff= 0.186D-07 RMSDP= 0.698D-06. It= 19 PL= 0.223D-06 DiagD=F ESCF= 3.037700 Diff=-0.273D-07 RMSDP= 0.528D-06. It= 20 PL= 0.160D-06 DiagD=F ESCF= 3.037700 Diff=-0.139D-08 RMSDP= 0.400D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.037700 Diff=-0.783D-09 RMSDP= 0.110D-05. It= 22 PL= 0.522D-06 DiagD=F ESCF= 3.037700 Diff=-0.306D-09 RMSDP= 0.456D-06. It= 23 PL= 0.142D-06 DiagD=F ESCF= 3.037700 Diff= 0.623D-09 RMSDP= 0.345D-06. It= 24 PL= 0.104D-06 DiagD=F ESCF= 3.037700 Diff=-0.595D-09 RMSDP= 0.906D-06. It= 25 PL= 0.563D-07 DiagD=F ESCF= 3.037700 Diff=-0.241D-08 RMSDP= 0.420D-07. Energy= 0.111635594309 NIter= 26. Dipole moment= -0.215318 -0.003294 0.049154 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000893409 0.000944130 0.000701595 2 1 -0.000072126 0.000075636 -0.000031082 3 6 -0.000051702 0.000076435 0.000223230 4 1 0.000003075 0.000024354 -0.000027440 5 6 0.000203907 -0.000573114 0.000162565 6 1 -0.000042228 -0.000022950 0.000024698 7 1 -0.000048728 0.000059035 -0.000056186 8 6 0.000066469 0.000073628 0.000197041 9 1 -0.000002928 -0.000009617 0.000005847 10 1 -0.000049524 0.000174680 -0.000139938 11 6 0.000032090 0.000326037 -0.000478888 12 1 -0.000005415 -0.000173137 -0.000025797 13 1 0.000002333 0.000100403 0.000102296 14 6 0.000775459 -0.001077281 -0.000795123 15 1 0.000133350 0.000045056 0.000112650 16 1 -0.000050623 -0.000043296 0.000024534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001077281 RMS 0.000341036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001492364 RMS 0.000235233 Search for a saddle point. Step number 20 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 19 20 Eigenvalues --- -0.07636 -0.00614 0.01043 0.01149 0.01717 Eigenvalues --- 0.01910 0.02244 0.03064 0.03349 0.03431 Eigenvalues --- 0.03852 0.04047 0.04406 0.05258 0.09365 Eigenvalues --- 0.09526 0.09969 0.10367 0.11500 0.12139 Eigenvalues --- 0.14057 0.14983 0.15398 0.17691 0.21132 Eigenvalues --- 0.22629 0.26983 0.34650 0.35834 0.37857 Eigenvalues --- 0.38686 0.39918 0.40262 0.40630 0.41187 Eigenvalues --- 0.42471 0.44010 0.45910 0.60149 0.66421 Eigenvalues --- 0.96779 0.997471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00684 0.08360 -0.07299 0.00533 -0.10012 R6 R7 R8 R9 R10 1 -0.00551 -0.01941 -0.08896 0.43579 0.10458 R11 R12 R13 R14 R15 1 0.24224 0.18397 0.04566 0.11158 -0.01191 R16 R17 R18 R19 R20 1 -0.00545 0.46784 0.11596 0.16802 0.03406 R21 R22 R23 R24 A1 1 -0.03374 -0.01749 -0.02210 -0.02183 -0.04490 A2 A3 A4 A5 A6 1 -0.00609 0.04653 -0.04225 0.01627 0.01720 A7 A8 A9 A10 A11 1 0.02480 0.03901 0.04328 0.02654 0.07148 A12 A13 A14 A15 A16 1 0.00436 0.07724 0.04363 -0.00890 0.07095 A17 A18 D1 D2 D3 1 0.02800 0.00373 0.02396 -0.03020 0.05333 D4 D5 D6 D7 D8 1 -0.00083 0.19287 -0.10090 0.15933 -0.13444 D9 D10 D11 D12 D13 1 -0.18776 0.12226 -0.24862 0.06140 0.31918 D14 D15 D16 1 0.05460 0.04267 -0.22191 RFO step: Lambda0=8.702999906D-08 Lambda=-6.15709030D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.016 Iteration 1 RMS(Cart)= 0.05854671 RMS(Int)= 0.00182720 Iteration 2 RMS(Cart)= 0.00198225 RMS(Int)= 0.00042716 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00042716 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08248 0.00006 0.00000 -0.00185 -0.00185 2.08063 R2 2.64105 0.00012 0.00000 -0.00332 -0.00303 2.63802 R3 2.60805 0.00149 0.00000 0.04333 0.04336 2.65141 R4 2.08223 0.00000 0.00000 0.00024 0.00024 2.08247 R5 2.61095 0.00021 0.00000 0.00887 0.00913 2.62008 R6 2.07946 -0.00011 0.00000 -0.00095 -0.00125 2.07820 R7 2.07818 -0.00008 0.00000 0.00025 -0.00008 2.07811 R8 2.61322 -0.00028 0.00000 -0.00157 -0.00087 2.61235 R9 3.99711 0.00025 0.00000 0.07816 0.07727 4.07438 R10 4.47494 -0.00008 0.00000 0.02340 0.02352 4.49845 R11 4.86056 -0.00002 0.00000 0.11476 0.11460 4.97517 R12 5.48524 0.00006 0.00000 -0.04801 -0.04937 5.43588 R13 4.51258 0.00014 0.00000 0.09503 0.09569 4.60826 R14 4.53577 0.00015 0.00000 0.06122 0.06191 4.59768 R15 2.07790 -0.00005 0.00000 0.00207 0.00209 2.07999 R16 2.07890 -0.00005 0.00000 0.00149 0.00149 2.08039 R17 4.01401 -0.00010 0.00000 -0.07371 -0.07387 3.94013 R18 4.48230 -0.00010 0.00000 0.03956 0.03953 4.52182 R19 4.87749 -0.00004 0.00000 -0.07951 -0.07844 4.79905 R20 4.54217 0.00013 0.00000 0.00165 0.00161 4.54378 R21 2.08015 0.00013 0.00000 0.00095 0.00090 2.08106 R22 2.07643 0.00013 0.00000 0.00002 0.00012 2.07655 R23 2.07999 0.00009 0.00000 0.00246 0.00248 2.08247 R24 2.07648 0.00008 0.00000 0.00081 0.00017 2.07665 A1 2.06474 0.00017 0.00000 0.01159 0.01146 2.07620 A2 2.08713 0.00026 0.00000 0.00310 0.00308 2.09021 A3 2.11744 -0.00042 0.00000 -0.01312 -0.01303 2.10441 A4 2.06563 0.00012 0.00000 0.00131 0.00108 2.06671 A5 2.11541 -0.00021 0.00000 0.00459 0.00488 2.12029 A6 2.08812 0.00010 0.00000 -0.00238 -0.00268 2.08543 A7 2.01144 -0.00003 0.00000 -0.00042 -0.00061 2.01083 A8 2.09365 0.00005 0.00000 -0.00002 0.00028 2.09393 A9 2.09401 0.00010 0.00000 0.00055 0.00088 2.09489 A10 2.09459 0.00013 0.00000 -0.00429 -0.00455 2.09004 A11 2.09572 -0.00006 0.00000 -0.00850 -0.00873 2.08699 A12 2.01157 0.00003 0.00000 -0.00237 -0.00263 2.00894 A13 2.11558 -0.00004 0.00000 0.00034 0.00038 2.11596 A14 2.09480 -0.00007 0.00000 -0.00063 -0.00070 2.09410 A15 2.00130 0.00011 0.00000 0.00088 0.00089 2.00219 A16 2.11762 -0.00008 0.00000 -0.01479 -0.01540 2.10222 A17 2.09541 0.00000 0.00000 -0.00850 -0.00855 2.08686 A18 2.00153 0.00009 0.00000 0.00297 0.00231 2.00383 D1 -0.00145 0.00002 0.00000 0.04111 0.04086 0.03941 D2 2.96029 0.00010 0.00000 0.06323 0.06286 3.02315 D3 -2.96403 -0.00004 0.00000 0.03067 0.03052 -2.93351 D4 -0.00229 0.00004 0.00000 0.05280 0.05252 0.05024 D5 2.71974 0.00002 0.00000 -0.07871 -0.07854 2.64120 D6 -0.01168 -0.00001 0.00000 -0.02142 -0.02222 -0.03389 D7 -0.60313 0.00008 0.00000 -0.06731 -0.06729 -0.67042 D8 2.94865 0.00005 0.00000 -0.01003 -0.01097 2.93768 D9 0.60891 -0.00008 0.00000 -0.03341 -0.03342 0.57549 D10 -2.95105 -0.00006 0.00000 -0.03157 -0.03160 -2.98264 D11 -2.71481 0.00000 0.00000 -0.01062 -0.01079 -2.72560 D12 0.00842 0.00003 0.00000 -0.00878 -0.00897 -0.00055 D13 2.69926 0.00023 0.00000 0.04041 0.04096 2.74022 D14 -0.00025 -0.00005 0.00000 0.08003 0.08051 0.08026 D15 0.00690 -0.00006 0.00000 0.04023 0.03972 0.04661 D16 -2.69261 -0.00034 0.00000 0.07985 0.07927 -2.61334 Item Value Threshold Converged? Maximum Force 0.001492 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.186252 0.001800 NO RMS Displacement 0.058918 0.001200 NO Predicted change in Energy=-3.720422D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.488300 0.723357 0.937787 2 1 0 -3.557990 0.673890 1.193841 3 6 0 -1.730176 1.797857 1.406245 4 1 0 -2.221269 2.544497 2.051037 5 6 0 0.184390 0.048082 2.300092 6 1 0 1.215013 0.108192 1.921113 7 1 0 0.009323 0.549770 3.262886 8 6 0 -0.639433 -0.987287 1.899653 9 1 0 -1.496182 -1.277393 2.526808 10 1 0 -0.234506 -1.788534 1.262466 11 6 0 -0.355091 1.843205 1.234668 12 1 0 0.124172 1.405107 0.345217 13 1 0 0.235984 2.619927 1.739473 14 6 0 -1.866470 -0.376854 0.328315 15 1 0 -1.003339 -0.230431 -0.340983 16 1 0 -2.445605 -1.291715 0.140571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101021 0.000000 3 C 1.395979 2.156229 0.000000 4 H 2.151088 2.453727 1.101998 0.000000 5 C 3.074921 3.952320 2.743399 3.475818 0.000000 6 H 3.880707 4.861121 3.434268 4.214320 1.099738 7 H 3.416773 4.125782 2.833848 3.228476 1.099688 8 C 2.696256 3.431568 3.031534 3.872805 1.382397 9 H 2.740855 3.136138 3.281399 3.919050 2.152348 10 H 3.390369 4.136882 3.888432 4.831587 2.150651 11 C 2.427505 3.409916 1.386489 2.154271 2.156069 12 H 2.764224 3.848787 2.172243 3.115947 2.380479 13 H 3.414880 4.298722 2.156994 2.478074 2.632744 14 C 1.403066 2.171277 2.431024 3.409977 2.876542 15 H 2.179467 3.114439 2.773996 3.860743 2.909217 16 H 2.167462 2.492064 3.414561 4.291472 3.657247 6 7 8 9 10 6 H 0.000000 7 H 1.857158 0.000000 8 C 2.153951 2.154491 0.000000 9 H 3.104398 2.479290 1.100683 0.000000 10 H 2.476387 3.086875 1.100895 1.857862 0.000000 11 C 2.438587 2.432990 2.921428 3.565087 3.633847 12 H 2.314168 3.042629 2.953458 3.818467 3.342056 13 H 2.701908 2.580254 3.715374 4.336980 4.459084 14 C 3.502543 3.604017 2.085030 2.404465 2.351336 15 H 3.186351 3.823882 2.392845 3.092450 2.364284 16 H 4.304671 4.377966 2.539547 2.568216 2.528722 11 12 13 14 15 11 C 0.000000 12 H 1.101249 0.000000 13 H 1.098861 1.852631 0.000000 14 C 2.834502 2.671765 3.923312 0.000000 15 H 2.683816 2.101698 3.740155 1.101996 0.000000 16 H 3.923649 3.730748 5.004833 1.098916 1.854279 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.202928 0.801067 -0.275517 2 1 0 -1.769673 1.395568 -1.008740 3 6 0 -1.310324 -0.590444 -0.305834 4 1 0 -1.932170 -1.051417 -1.090187 5 6 0 1.424105 -0.796152 -0.223259 6 1 0 1.918158 -1.332554 0.599910 7 1 0 1.278997 -1.381054 -1.143120 8 6 0 1.484536 0.583627 -0.283112 9 1 0 1.342919 1.095220 -1.247332 10 1 0 2.091627 1.133351 0.452560 11 6 0 -0.517466 -1.395571 0.497596 12 1 0 -0.197694 -1.065438 1.498349 13 1 0 -0.513078 -2.484435 0.349774 14 6 0 -0.240179 1.425125 0.532110 15 1 0 -0.008477 1.027432 1.533384 16 1 0 -0.037067 2.497420 0.403488 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3637960 3.8292518 2.4438513 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.6876865663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.732D+00 DiagD=T ESCF= 100.747354 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.461D-01 DiagD=T ESCF= 20.159998 Diff=-0.806D+02 RMSDP= 0.459D-01. It= 3 PL= 0.273D-01 DiagD=F ESCF= 6.043193 Diff=-0.141D+02 RMSDP= 0.416D-01. It= 4 PL= 0.597D-02 DiagD=F ESCF= -0.717417 Diff=-0.676D+01 RMSDP= 0.676D-02. It= 5 PL= 0.524D-02 DiagD=F ESCF= 3.129564 Diff= 0.385D+01 RMSDP= 0.321D-02. It= 6 PL= 0.173D-02 DiagD=F ESCF= 3.071766 Diff=-0.578D-01 RMSDP= 0.161D-02. It= 7 PL= 0.713D-03 DiagD=F ESCF= 3.060279 Diff=-0.115D-01 RMSDP= 0.523D-03. It= 8 PL= 0.360D-03 DiagD=F ESCF= 3.062048 Diff= 0.177D-02 RMSDP= 0.359D-03. It= 9 PL= 0.239D-03 DiagD=F ESCF= 3.061445 Diff=-0.602D-03 RMSDP= 0.696D-03. It= 10 PL= 0.715D-04 DiagD=F ESCF= 3.059945 Diff=-0.150D-02 RMSDP= 0.120D-03. 4-point extrapolation. It= 11 PL= 0.554D-04 DiagD=F ESCF= 3.060739 Diff= 0.794D-03 RMSDP= 0.623D-04. It= 12 PL= 0.225D-04 DiagD=F ESCF= 3.060830 Diff= 0.905D-04 RMSDP= 0.761D-04. It= 13 PL= 0.139D-04 DiagD=F ESCF= 3.060700 Diff=-0.129D-03 RMSDP= 0.291D-04. It= 14 PL= 0.986D-05 DiagD=F ESCF= 3.060702 Diff= 0.202D-05 RMSDP= 0.203D-04. 3-point extrapolation. It= 15 PL= 0.761D-05 DiagD=F ESCF= 3.060700 Diff=-0.195D-05 RMSDP= 0.461D-04. It= 16 PL= 0.307D-04 DiagD=F ESCF= 3.060699 Diff=-0.137D-05 RMSDP= 0.219D-04. It= 17 PL= 0.100D-04 DiagD=F ESCF= 3.060702 Diff= 0.267D-05 RMSDP= 0.189D-04. It= 18 PL= 0.717D-05 DiagD=F ESCF= 3.060700 Diff=-0.165D-05 RMSDP= 0.428D-04. It= 19 PL= 0.420D-05 DiagD=F ESCF= 3.060695 Diff=-0.541D-05 RMSDP= 0.520D-05. 4-point extrapolation. It= 20 PL= 0.355D-05 DiagD=F ESCF= 3.060698 Diff= 0.339D-05 RMSDP= 0.217D-05. It= 21 PL= 0.656D-06 DiagD=F ESCF= 3.060698 Diff= 0.253D-06 RMSDP= 0.209D-05. It= 22 PL= 0.658D-06 DiagD=F ESCF= 3.060698 Diff=-0.290D-06 RMSDP= 0.109D-05. It= 23 PL= 0.403D-06 DiagD=F ESCF= 3.060698 Diff=-0.360D-08 RMSDP= 0.790D-06. 3-point extrapolation. It= 24 PL= 0.310D-06 DiagD=F ESCF= 3.060698 Diff=-0.299D-08 RMSDP= 0.181D-05. It= 25 PL= 0.124D-05 DiagD=F ESCF= 3.060698 Diff=-0.203D-08 RMSDP= 0.857D-06. It= 26 PL= 0.395D-06 DiagD=F ESCF= 3.060698 Diff= 0.397D-08 RMSDP= 0.733D-06. It= 27 PL= 0.292D-06 DiagD=F ESCF= 3.060698 Diff=-0.249D-08 RMSDP= 0.167D-05. It= 28 PL= 0.180D-06 DiagD=F ESCF= 3.060698 Diff=-0.823D-08 RMSDP= 0.201D-06. 4-point extrapolation. It= 29 PL= 0.127D-06 DiagD=F ESCF= 3.060698 Diff= 0.517D-08 RMSDP= 0.822D-07. Energy= 0.112480780124 NIter= 30. Dipole moment= 0.211665 0.002914 0.053185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010335138 -0.010565401 -0.005913871 2 1 0.000952720 -0.000931747 0.000685572 3 6 0.001438675 -0.002061882 -0.002943914 4 1 0.000045334 0.000147339 -0.000379147 5 6 0.000622235 0.008210729 -0.000608153 6 1 -0.000198487 0.000425110 -0.000075769 7 1 -0.000489902 0.001060555 -0.001120924 8 6 -0.004470466 -0.002871746 -0.005389944 9 1 0.000410936 -0.000161641 0.000135680 10 1 0.000256337 -0.000552744 -0.000062793 11 6 -0.001805214 -0.005565652 0.002840321 12 1 -0.000601498 0.000484344 0.000466163 13 1 -0.000088357 -0.001388745 0.000786396 14 6 -0.005969302 0.013589131 0.009777188 15 1 -0.000039536 -0.000439292 0.001970787 16 1 -0.000398615 0.000621643 -0.000167594 ------------------------------------------------------------------- Cartesian Forces: Max 0.013589131 RMS 0.003994589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017905254 RMS 0.002779940 Search for a saddle point. Step number 21 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.07727 0.00496 0.00777 0.01199 0.01777 Eigenvalues --- 0.01880 0.02400 0.03070 0.03350 0.03439 Eigenvalues --- 0.03850 0.04006 0.04375 0.05259 0.09451 Eigenvalues --- 0.09534 0.09977 0.10392 0.11546 0.12151 Eigenvalues --- 0.14300 0.15052 0.15427 0.17740 0.21319 Eigenvalues --- 0.22634 0.27637 0.35011 0.36033 0.37887 Eigenvalues --- 0.39064 0.39925 0.40264 0.40837 0.41201 Eigenvalues --- 0.42468 0.44191 0.46857 0.60554 0.66842 Eigenvalues --- 0.97114 1.000821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00732 0.08380 -0.07324 0.00527 -0.09960 R6 R7 R8 R9 R10 1 -0.00446 -0.01814 -0.09223 0.42150 0.10789 R11 R12 R13 R14 R15 1 0.21524 0.20188 0.02371 0.09839 -0.01314 R16 R17 R18 R19 R20 1 -0.00570 0.48199 0.09513 0.18264 0.02833 R21 R22 R23 R24 A1 1 -0.03387 -0.01871 -0.02316 -0.02003 -0.04699 A2 A3 A4 A5 A6 1 -0.00584 0.04837 -0.04168 0.01469 0.01832 A7 A8 A9 A10 A11 1 0.02620 0.03902 0.04049 0.03339 0.07575 A12 A13 A14 A15 A16 1 0.00883 0.07656 0.04395 -0.00907 0.07868 A17 A18 D1 D2 D3 1 0.03237 0.01180 0.01323 -0.04845 0.04415 D4 D5 D6 D7 D8 1 -0.01754 0.21462 -0.08703 0.17956 -0.12209 D9 D10 D11 D12 D13 1 -0.17427 0.13551 -0.24191 0.06788 0.29838 D14 D15 D16 1 0.02243 0.02390 -0.25206 RFO step: Lambda0=4.601685751D-05 Lambda=-1.59238965D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05386467 RMS(Int)= 0.00160397 Iteration 2 RMS(Cart)= 0.00174217 RMS(Int)= 0.00035112 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00035112 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08063 -0.00072 0.00000 0.00160 0.00160 2.08223 R2 2.63802 -0.00425 0.00000 0.00276 0.00300 2.64102 R3 2.65141 -0.01791 0.00000 -0.03893 -0.03890 2.61251 R4 2.08247 -0.00014 0.00000 -0.00018 -0.00018 2.08229 R5 2.62008 -0.00453 0.00000 -0.00939 -0.00916 2.61093 R6 2.07820 0.00072 0.00000 0.00121 0.00093 2.07913 R7 2.07811 0.00018 0.00000 0.00012 -0.00014 2.07797 R8 2.61235 0.00583 0.00000 0.00029 0.00083 2.61318 R9 4.07438 -0.00236 0.00000 -0.05404 -0.05481 4.01957 R10 4.49845 0.00035 0.00000 -0.01522 -0.01511 4.48334 R11 4.97517 -0.00217 0.00000 -0.08713 -0.08726 4.88791 R12 5.43588 -0.00210 0.00000 0.03404 0.03296 5.46883 R13 4.60826 -0.00183 0.00000 -0.07909 -0.07849 4.52978 R14 4.59768 -0.00129 0.00000 -0.04979 -0.04924 4.54844 R15 2.07999 0.00074 0.00000 -0.00170 -0.00173 2.07826 R16 2.08039 0.00053 0.00000 -0.00103 -0.00103 2.07936 R17 3.94013 0.00159 0.00000 0.05451 0.05425 3.99439 R18 4.52182 -0.00147 0.00000 -0.04746 -0.04750 4.47432 R19 4.79905 -0.00125 0.00000 0.05630 0.05720 4.85625 R20 4.54378 -0.00188 0.00000 -0.00969 -0.00964 4.53414 R21 2.08106 -0.00098 0.00000 -0.00126 -0.00131 2.07975 R22 2.07655 0.00064 0.00000 -0.00015 -0.00008 2.07647 R23 2.08247 -0.00056 0.00000 -0.00212 -0.00210 2.08037 R24 2.07665 0.00046 0.00000 0.00053 0.00000 2.07665 A1 2.07620 -0.00028 0.00000 -0.01002 -0.01013 2.06607 A2 2.09021 -0.00128 0.00000 -0.00258 -0.00258 2.08763 A3 2.10441 0.00162 0.00000 0.01142 0.01149 2.11590 A4 2.06671 0.00006 0.00000 -0.00084 -0.00103 2.06568 A5 2.12029 0.00011 0.00000 -0.00452 -0.00429 2.11601 A6 2.08543 -0.00019 0.00000 0.00248 0.00222 2.08766 A7 2.01083 0.00016 0.00000 0.00256 0.00239 2.01321 A8 2.09393 -0.00059 0.00000 -0.00017 0.00011 2.09404 A9 2.09489 0.00015 0.00000 -0.00056 -0.00031 2.09458 A10 2.09004 -0.00140 0.00000 0.00424 0.00411 2.09415 A11 2.08699 0.00025 0.00000 0.00699 0.00682 2.09380 A12 2.00894 0.00024 0.00000 0.00245 0.00226 2.01120 A13 2.11596 -0.00001 0.00000 0.00078 0.00082 2.11678 A14 2.09410 -0.00053 0.00000 0.00073 0.00067 2.09477 A15 2.00219 0.00042 0.00000 0.00031 0.00031 2.00250 A16 2.10222 0.00020 0.00000 0.01421 0.01375 2.11597 A17 2.08686 -0.00126 0.00000 0.00669 0.00672 2.09357 A18 2.00383 0.00051 0.00000 -0.00137 -0.00186 2.00197 D1 0.03941 -0.00039 0.00000 -0.03215 -0.03236 0.00704 D2 3.02315 -0.00054 0.00000 -0.05290 -0.05322 2.96993 D3 -2.93351 -0.00067 0.00000 -0.02386 -0.02399 -2.95750 D4 0.05024 -0.00082 0.00000 -0.04462 -0.04485 0.00539 D5 2.64120 -0.00002 0.00000 0.06962 0.06972 2.71092 D6 -0.03389 0.00120 0.00000 0.02251 0.02188 -0.01202 D7 -0.67042 0.00036 0.00000 0.06057 0.06055 -0.60987 D8 2.93768 0.00158 0.00000 0.01346 0.01270 2.95038 D9 0.57549 0.00008 0.00000 0.02577 0.02576 0.60126 D10 -2.98264 -0.00018 0.00000 0.03094 0.03092 -2.95173 D11 -2.72560 -0.00005 0.00000 0.00450 0.00435 -2.72125 D12 -0.00055 -0.00030 0.00000 0.00966 0.00951 0.00895 D13 2.74022 -0.00208 0.00000 -0.03860 -0.03807 2.70215 D14 0.08026 -0.00002 0.00000 -0.07097 -0.07056 0.00971 D15 0.04661 -0.00140 0.00000 -0.04387 -0.04424 0.00237 D16 -2.61334 0.00065 0.00000 -0.07624 -0.07672 -2.69007 Item Value Threshold Converged? Maximum Force 0.017905 0.000450 NO RMS Force 0.002780 0.000300 NO Maximum Displacement 0.177446 0.001800 NO RMS Displacement 0.053853 0.001200 NO Predicted change in Energy=-8.225360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.483741 0.723748 0.948036 2 1 0 -3.542687 0.677412 1.249027 3 6 0 -1.713873 1.802733 1.391084 4 1 0 -2.194483 2.561288 2.029675 5 6 0 0.158832 0.067818 2.316304 6 1 0 1.205270 0.159913 1.989210 7 1 0 -0.084577 0.571594 3.262935 8 6 0 -0.609970 -0.996172 1.881445 9 1 0 -1.466294 -1.337015 2.481468 10 1 0 -0.171878 -1.755001 1.215847 11 6 0 -0.342698 1.821733 1.222385 12 1 0 0.130243 1.373349 0.335535 13 1 0 0.263165 2.584940 1.730172 14 6 0 -1.900771 -0.367051 0.330339 15 1 0 -1.025433 -0.250508 -0.327042 16 1 0 -2.490583 -1.277110 0.152769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101867 0.000000 3 C 1.397568 2.151997 0.000000 4 H 2.151782 2.444597 1.101903 0.000000 5 C 3.047227 3.900247 2.715324 3.440587 0.000000 6 H 3.874371 4.833091 3.402647 4.162518 1.100229 7 H 3.337348 4.003192 2.770223 3.151431 1.099613 8 C 2.709316 3.435355 3.048430 3.897201 1.382835 9 H 2.762852 3.144556 3.332904 3.991383 2.154499 10 H 3.400093 4.156932 3.881485 4.835659 2.154773 11 C 2.421756 3.398546 1.381644 2.151224 2.127066 12 H 2.762255 3.848275 2.167791 3.112179 2.372483 13 H 3.408997 4.284236 2.153022 2.475942 2.586569 14 C 1.382479 2.151925 2.422411 3.398408 2.893982 15 H 2.168332 3.111527 2.764363 3.850583 2.913948 16 H 2.153121 2.475654 3.409126 4.282961 3.675475 6 7 8 9 10 6 H 0.000000 7 H 1.858915 0.000000 8 C 2.154818 2.154633 0.000000 9 H 3.101671 2.482462 1.099769 0.000000 10 H 2.482242 3.100200 1.100349 1.857961 0.000000 11 C 2.397054 2.406932 2.906266 3.581262 3.580817 12 H 2.315761 3.042801 2.924446 3.807891 3.263864 13 H 2.614463 2.554184 3.689121 4.351689 4.391911 14 C 3.560482 3.574876 2.113738 2.399365 2.387383 15 H 3.241836 3.801184 2.367707 3.043449 2.317878 16 H 4.369998 4.345079 2.569816 2.544720 2.595170 11 12 13 14 15 11 C 0.000000 12 H 1.100556 0.000000 13 H 1.098819 1.852197 0.000000 14 C 2.830921 2.674704 3.918725 0.000000 15 H 2.676010 2.100359 3.732610 1.100886 0.000000 16 H 3.919224 3.731899 4.998676 1.098916 1.852241 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.228815 0.742760 -0.284599 2 1 0 -1.799323 1.289910 -1.052230 3 6 0 -1.280396 -0.653852 -0.288294 4 1 0 -1.884260 -1.153188 -1.063020 5 6 0 1.433308 -0.739644 -0.250397 6 1 0 1.956195 -1.305259 0.535206 7 1 0 1.261840 -1.286155 -1.189053 8 6 0 1.478460 0.642451 -0.253105 9 1 0 1.340607 1.195052 -1.193913 10 1 0 2.044963 1.175375 0.525248 11 6 0 -0.438692 -1.404060 0.510244 12 1 0 -0.130773 -1.051027 1.506124 13 1 0 -0.367737 -2.490993 0.365520 14 6 0 -0.329332 1.424746 0.513569 15 1 0 -0.049731 1.047766 1.509390 16 1 0 -0.178985 2.504114 0.372227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3733538 3.8558924 2.4518629 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9693049801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.839392 Diff= 0.450D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.442959 Diff=-0.540D+01 RMSDP= 0.595D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.076165 Diff=-0.367D+00 RMSDP= 0.262D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.026475 Diff=-0.497D-01 RMSDP= 0.426D-03. It= 5 PL= 0.563D-03 DiagD=F ESCF= 3.038629 Diff= 0.122D-01 RMSDP= 0.282D-03. It= 6 PL= 0.243D-03 DiagD=F ESCF= 3.038208 Diff=-0.420D-03 RMSDP= 0.367D-03. It= 7 PL= 0.911D-04 DiagD=F ESCF= 3.037703 Diff=-0.506D-03 RMSDP= 0.109D-03. It= 8 PL= 0.552D-04 DiagD=F ESCF= 3.037821 Diff= 0.118D-03 RMSDP= 0.828D-04. 3-point extrapolation. It= 9 PL= 0.358D-04 DiagD=F ESCF= 3.037788 Diff=-0.338D-04 RMSDP= 0.194D-03. It= 10 PL= 0.131D-03 DiagD=F ESCF= 3.037769 Diff=-0.188D-04 RMSDP= 0.978D-04. It= 11 PL= 0.413D-04 DiagD=F ESCF= 3.037805 Diff= 0.367D-04 RMSDP= 0.739D-04. It= 12 PL= 0.278D-04 DiagD=F ESCF= 3.037778 Diff=-0.270D-04 RMSDP= 0.190D-03. 3-point extrapolation. It= 13 PL= 0.453D-05 DiagD=F ESCF= 3.037671 Diff=-0.107D-03 RMSDP= 0.970D-05. It= 14 PL= 0.304D-05 DiagD=F ESCF= 3.037747 Diff= 0.753D-04 RMSDP= 0.724D-05. It= 15 PL= 0.202D-05 DiagD=F ESCF= 3.037742 Diff=-0.412D-05 RMSDP= 0.161D-04. It= 16 PL= 0.108D-05 DiagD=F ESCF= 3.037742 Diff=-0.800D-06 RMSDP= 0.157D-05. 4-point extrapolation. It= 17 PL= 0.655D-06 DiagD=F ESCF= 3.037742 Diff= 0.469D-06 RMSDP= 0.119D-05. It= 18 PL= 0.657D-06 DiagD=F ESCF= 3.037742 Diff= 0.215D-07 RMSDP= 0.763D-06. It= 19 PL= 0.240D-06 DiagD=F ESCF= 3.037742 Diff=-0.339D-07 RMSDP= 0.578D-06. It= 20 PL= 0.180D-06 DiagD=F ESCF= 3.037742 Diff=-0.166D-08 RMSDP= 0.437D-06. 3-point extrapolation. It= 21 PL= 0.131D-06 DiagD=F ESCF= 3.037742 Diff=-0.941D-09 RMSDP= 0.121D-05. It= 22 PL= 0.551D-06 DiagD=F ESCF= 3.037742 Diff=-0.361D-09 RMSDP= 0.498D-06. It= 23 PL= 0.147D-06 DiagD=F ESCF= 3.037742 Diff= 0.736D-09 RMSDP= 0.376D-06. It= 24 PL= 0.109D-06 DiagD=F ESCF= 3.037742 Diff=-0.709D-09 RMSDP= 0.109D-05. It= 25 PL= 0.411D-07 DiagD=F ESCF= 3.037742 Diff=-0.343D-08 RMSDP= 0.230D-07. Energy= 0.111637154361 NIter= 26. Dipole moment= 0.214561 -0.005289 0.049513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000153689 -0.000374488 -0.000198330 2 1 0.000057721 -0.000056071 0.000089371 3 6 0.000348516 -0.000188984 0.000028528 4 1 -0.000040764 0.000069187 -0.000113377 5 6 0.000037257 -0.000016078 -0.000015190 6 1 -0.000142419 0.000128689 0.000043469 7 1 0.000004068 0.000156024 -0.000217063 8 6 0.000210978 -0.000016555 0.000247924 9 1 0.000052816 -0.000015340 0.000058028 10 1 -0.000019159 0.000055185 -0.000065151 11 6 -0.000289873 -0.000167919 0.000042387 12 1 -0.000003884 -0.000134275 0.000020114 13 1 0.000017438 -0.000163136 0.000120944 14 6 -0.000353784 0.000665837 -0.000131262 15 1 0.000038813 0.000055681 0.000143001 16 1 -0.000071413 0.000002242 -0.000053393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000665837 RMS 0.000172004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000649215 RMS 0.000141571 Search for a saddle point. Step number 22 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.07839 0.00653 0.01060 0.01308 0.01598 Eigenvalues --- 0.01899 0.02420 0.03073 0.03344 0.03424 Eigenvalues --- 0.03852 0.03976 0.04339 0.05254 0.09421 Eigenvalues --- 0.09505 0.09971 0.10384 0.11447 0.12169 Eigenvalues --- 0.14004 0.15047 0.15400 0.17619 0.21370 Eigenvalues --- 0.22640 0.27335 0.35040 0.36022 0.37872 Eigenvalues --- 0.39031 0.39951 0.40261 0.40843 0.41203 Eigenvalues --- 0.42464 0.44212 0.47002 0.59779 0.66694 Eigenvalues --- 0.97166 0.997401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00698 0.08571 -0.08009 0.00542 -0.10224 R6 R7 R8 R9 R10 1 -0.00516 -0.01926 -0.09080 0.41658 0.09641 R11 R12 R13 R14 R15 1 0.20917 0.19229 0.01706 0.09038 -0.01395 R16 R17 R18 R19 R20 1 -0.00587 0.48293 0.08926 0.18403 0.02534 R21 R22 R23 R24 A1 1 -0.03373 -0.01776 -0.02294 -0.02228 -0.04649 A2 A3 A4 A5 A6 1 -0.00405 0.04587 -0.04342 0.01515 0.01877 A7 A8 A9 A10 A11 1 0.02424 0.04009 0.04376 0.02979 0.07283 A12 A13 A14 A15 A16 1 0.00616 0.07707 0.04452 -0.01008 0.07331 A17 A18 D1 D2 D3 1 0.03048 0.00708 0.01424 -0.04477 0.04511 D4 D5 D6 D7 D8 1 -0.01390 0.21561 -0.09452 0.18022 -0.12991 D9 D10 D11 D12 D13 1 -0.18176 0.13259 -0.24775 0.06660 0.30594 D14 D15 D16 1 0.02973 0.02212 -0.25409 RFO step: Lambda0=6.021601667D-07 Lambda=-1.91329329D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00694660 RMS(Int)= 0.00002338 Iteration 2 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08223 -0.00003 0.00000 0.00001 0.00001 2.08224 R2 2.64102 -0.00017 0.00000 -0.00020 -0.00020 2.64082 R3 2.61251 -0.00065 0.00000 -0.00057 -0.00057 2.61194 R4 2.08229 0.00000 0.00000 -0.00010 -0.00010 2.08219 R5 2.61093 -0.00032 0.00000 0.00079 0.00079 2.61172 R6 2.07913 -0.00011 0.00000 -0.00003 -0.00004 2.07909 R7 2.07797 -0.00009 0.00000 -0.00002 -0.00002 2.07795 R8 2.61318 -0.00009 0.00000 0.00030 0.00031 2.61349 R9 4.01957 -0.00002 0.00000 -0.01780 -0.01781 4.00176 R10 4.48334 -0.00004 0.00000 -0.00688 -0.00688 4.47647 R11 4.88791 -0.00030 0.00000 -0.02270 -0.02270 4.86521 R12 5.46883 -0.00007 0.00000 0.01200 0.01199 5.48082 R13 4.52978 -0.00007 0.00000 -0.01468 -0.01467 4.51510 R14 4.54844 -0.00006 0.00000 -0.01157 -0.01156 4.53688 R15 2.07826 -0.00002 0.00000 -0.00030 -0.00030 2.07796 R16 2.07936 -0.00001 0.00000 -0.00032 -0.00032 2.07903 R17 3.99439 0.00035 0.00000 0.01208 0.01208 4.00647 R18 4.47432 -0.00002 0.00000 0.00171 0.00171 4.47603 R19 4.85625 0.00002 0.00000 0.01469 0.01470 4.87095 R20 4.53414 0.00002 0.00000 0.00684 0.00685 4.54099 R21 2.07975 0.00006 0.00000 0.00057 0.00057 2.08032 R22 2.07647 0.00013 0.00000 0.00004 0.00004 2.07650 R23 2.08037 -0.00004 0.00000 -0.00040 -0.00040 2.07998 R24 2.07665 0.00003 0.00000 -0.00022 -0.00022 2.07643 A1 2.06607 0.00014 0.00000 -0.00015 -0.00015 2.06592 A2 2.08763 0.00013 0.00000 0.00049 0.00049 2.08812 A3 2.11590 -0.00026 0.00000 -0.00050 -0.00050 2.11541 A4 2.06568 0.00006 0.00000 0.00051 0.00051 2.06619 A5 2.11601 -0.00012 0.00000 -0.00065 -0.00065 2.11536 A6 2.08766 0.00007 0.00000 0.00021 0.00020 2.08786 A7 2.01321 -0.00012 0.00000 -0.00163 -0.00163 2.01158 A8 2.09404 0.00009 0.00000 0.00036 0.00037 2.09441 A9 2.09458 0.00012 0.00000 0.00025 0.00025 2.09482 A10 2.09415 -0.00003 0.00000 0.00093 0.00093 2.09507 A11 2.09380 0.00001 0.00000 0.00034 0.00034 2.09414 A12 2.01120 0.00003 0.00000 0.00070 0.00070 2.01189 A13 2.11678 -0.00002 0.00000 -0.00117 -0.00117 2.11561 A14 2.09477 -0.00004 0.00000 -0.00006 -0.00007 2.09470 A15 2.00250 0.00006 0.00000 -0.00019 -0.00019 2.00231 A16 2.11597 -0.00009 0.00000 0.00018 0.00017 2.11614 A17 2.09357 0.00001 0.00000 0.00133 0.00132 2.09490 A18 2.00197 0.00008 0.00000 0.00066 0.00066 2.00263 D1 0.00704 -0.00011 0.00000 -0.00765 -0.00766 -0.00061 D2 2.96993 -0.00002 0.00000 -0.00721 -0.00721 2.96272 D3 -2.95750 -0.00016 0.00000 -0.00667 -0.00667 -2.96417 D4 0.00539 -0.00007 0.00000 -0.00622 -0.00623 -0.00084 D5 2.71092 0.00006 0.00000 0.00738 0.00738 2.71830 D6 -0.01202 0.00003 0.00000 0.00119 0.00118 -0.01083 D7 -0.60987 0.00011 0.00000 0.00632 0.00632 -0.60355 D8 2.95038 0.00008 0.00000 0.00013 0.00012 2.95050 D9 0.60126 -0.00011 0.00000 0.00467 0.00466 0.60592 D10 -2.95173 -0.00008 0.00000 0.00060 0.00060 -2.95113 D11 -2.72125 -0.00003 0.00000 0.00514 0.00514 -2.71611 D12 0.00895 0.00000 0.00000 0.00107 0.00107 0.01002 D13 2.70215 0.00005 0.00000 -0.00760 -0.00759 2.69456 D14 0.00971 0.00003 0.00000 -0.01275 -0.01274 -0.00304 D15 0.00237 -0.00015 0.00000 -0.00457 -0.00458 -0.00220 D16 -2.69007 -0.00017 0.00000 -0.00973 -0.00973 -2.69980 Item Value Threshold Converged? Maximum Force 0.000649 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.017749 0.001800 NO RMS Displacement 0.006949 0.001200 NO Predicted change in Energy=-9.294345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485496 0.723717 0.948954 2 1 0 -3.543093 0.677861 1.254750 3 6 0 -1.712735 1.801087 1.390561 4 1 0 -2.191201 2.562922 2.026759 5 6 0 0.157155 0.072442 2.318733 6 1 0 1.205519 0.166826 1.998602 7 1 0 -0.091812 0.575782 3.264139 8 6 0 -0.606238 -0.994390 1.880804 9 1 0 -1.461420 -1.341424 2.478612 10 1 0 -0.165790 -1.747005 1.210008 11 6 0 -0.340960 1.814618 1.222787 12 1 0 0.129629 1.365983 0.334442 13 1 0 0.267381 2.576331 1.729897 14 6 0 -1.905669 -0.366377 0.327733 15 1 0 -1.029146 -0.250471 -0.327828 16 1 0 -2.495603 -1.276231 0.150236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101874 0.000000 3 C 1.397463 2.151812 0.000000 4 H 2.151964 2.444804 1.101849 0.000000 5 C 3.046975 3.897490 2.710388 3.435480 0.000000 6 H 3.877561 4.833611 3.399519 4.156896 1.100209 7 H 3.333420 3.994923 2.763884 3.144403 1.099604 8 C 2.711429 3.437075 3.046205 3.897163 1.382997 9 H 2.766476 3.147811 3.335024 3.997584 2.155078 10 H 3.399066 4.157903 3.874867 4.831651 2.154983 11 C 2.421587 3.398073 1.382063 2.151679 2.117639 12 H 2.762066 3.848294 2.167719 3.111728 2.368844 13 H 3.408868 4.283651 2.153372 2.476476 2.574556 14 C 1.382180 2.151965 2.421720 3.398384 2.900325 15 H 2.167988 3.112280 2.762073 3.848329 2.918197 16 H 2.153565 2.477027 3.408984 4.284051 3.682176 6 7 8 9 10 6 H 0.000000 7 H 1.857928 0.000000 8 C 2.155171 2.154922 0.000000 9 H 3.101256 2.483658 1.099610 0.000000 10 H 2.482965 3.101655 1.100178 1.858093 0.000000 11 C 2.389290 2.400814 2.897221 3.576749 3.565951 12 H 2.316236 3.042463 2.916179 3.802493 3.247243 13 H 2.599619 2.546588 3.679134 4.347198 4.375975 14 C 3.571498 3.577740 2.120130 2.402989 2.389921 15 H 3.252714 3.803093 2.368613 3.041899 2.312993 16 H 4.381457 4.347936 2.577596 2.548552 2.602455 11 12 13 14 15 11 C 0.000000 12 H 1.100856 0.000000 13 H 1.098838 1.852353 0.000000 14 C 2.829519 2.672743 3.917619 0.000000 15 H 2.672565 2.096255 3.729079 1.100676 0.000000 16 H 3.917422 3.729218 4.997163 1.098799 1.852356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.260929 -0.688543 -0.286866 2 1 0 1.852539 -1.206639 -1.058682 3 6 0 1.249074 0.708870 -0.286057 4 1 0 1.832172 1.238079 -1.056775 5 6 0 -1.460958 0.680476 -0.252476 6 1 0 -2.010513 1.226701 0.528604 7 1 0 -1.309319 1.231456 -1.191919 8 6 0 -1.450238 -0.702480 -0.251854 9 1 0 -1.292160 -1.252143 -1.191016 10 1 0 -1.988960 -1.256169 0.531471 11 6 0 0.371137 1.416956 0.512653 12 1 0 0.080727 1.047530 1.508178 13 1 0 0.250478 2.499941 0.371120 14 6 0 0.395764 -1.412456 0.511795 15 1 0 0.097954 -1.048655 1.507006 16 1 0 0.292828 -2.497042 0.368842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3747955 3.8596918 2.4541633 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0015154493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.730D+00 DiagD=T ESCF= 100.633506 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.903930 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 5.995165 Diff=-0.139D+02 RMSDP= 0.423D-01. It= 4 PL= 0.623D-02 DiagD=F ESCF= -0.960667 Diff=-0.696D+01 RMSDP= 0.718D-02. It= 5 PL= 0.507D-02 DiagD=F ESCF= 3.114164 Diff= 0.407D+01 RMSDP= 0.336D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050022 Diff=-0.641D-01 RMSDP= 0.174D-02. It= 7 PL= 0.500D-03 DiagD=F ESCF= 3.036630 Diff=-0.134D-01 RMSDP= 0.548D-03. It= 8 PL= 0.181D-03 DiagD=F ESCF= 3.038960 Diff= 0.233D-02 RMSDP= 0.370D-03. It= 9 PL= 0.116D-03 DiagD=F ESCF= 3.038321 Diff=-0.639D-03 RMSDP= 0.664D-03. It= 10 PL= 0.670D-04 DiagD=F ESCF= 3.036925 Diff=-0.140D-02 RMSDP= 0.129D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037599 Diff= 0.674D-03 RMSDP= 0.710D-04. It= 12 PL= 0.182D-04 DiagD=F ESCF= 3.037575 Diff=-0.243D-04 RMSDP= 0.116D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.037530 Diff=-0.443D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.593D-05 DiagD=F ESCF= 3.037548 Diff= 0.181D-04 RMSDP= 0.160D-04. It= 15 PL= 0.636D-05 DiagD=F ESCF= 3.037549 Diff= 0.592D-06 RMSDP= 0.616D-04. It= 16 PL= 0.291D-05 DiagD=F ESCF= 3.037536 Diff=-0.129D-04 RMSDP= 0.345D-05. It= 17 PL= 0.592D-05 DiagD=F ESCF= 3.037546 Diff= 0.988D-05 RMSDP= 0.561D-05. It= 18 PL= 0.199D-05 DiagD=F ESCF= 3.037546 Diff=-0.138D-06 RMSDP= 0.683D-05. It= 19 PL= 0.935D-06 DiagD=F ESCF= 3.037546 Diff=-0.162D-06 RMSDP= 0.229D-05. It= 20 PL= 0.584D-06 DiagD=F ESCF= 3.037546 Diff= 0.353D-07 RMSDP= 0.147D-05. 3-point extrapolation. It= 21 PL= 0.396D-06 DiagD=F ESCF= 3.037546 Diff=-0.102D-07 RMSDP= 0.319D-05. It= 22 PL= 0.154D-05 DiagD=F ESCF= 3.037546 Diff=-0.819D-08 RMSDP= 0.160D-05. It= 23 PL= 0.569D-06 DiagD=F ESCF= 3.037546 Diff= 0.157D-07 RMSDP= 0.140D-05. It= 24 PL= 0.376D-06 DiagD=F ESCF= 3.037546 Diff=-0.900D-08 RMSDP= 0.311D-05. It= 25 PL= 0.268D-06 DiagD=F ESCF= 3.037546 Diff=-0.287D-07 RMSDP= 0.375D-06. It= 26 PL= 0.150D-06 DiagD=F ESCF= 3.037546 Diff= 0.179D-07 RMSDP= 0.157D-06. It= 27 PL= 0.467D-07 DiagD=F ESCF= 3.037546 Diff=-0.120D-09 RMSDP= 0.171D-06. It= 28 PL= 0.396D-07 DiagD=F ESCF= 3.037546 Diff=-0.102D-09 RMSDP= 0.651D-07. Energy= 0.111629930766 NIter= 29. Dipole moment= -0.214963 -0.001438 0.049622 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000177132 -0.000214098 -0.000082838 2 1 0.000008295 -0.000002508 -0.000068492 3 6 0.000027189 -0.000085126 0.000029694 4 1 -0.000009371 0.000010874 -0.000029674 5 6 -0.000059484 0.000096971 -0.000071073 6 1 0.000021693 -0.000050802 -0.000014067 7 1 -0.000003806 -0.000079377 0.000082889 8 6 -0.000028452 -0.000043246 -0.000100112 9 1 0.000001676 0.000057268 -0.000008987 10 1 0.000065294 -0.000066055 0.000067386 11 6 -0.000101028 -0.000090597 -0.000149749 12 1 -0.000020968 -0.000001361 0.000036154 13 1 -0.000025466 0.000043323 0.000022574 14 6 -0.000006488 0.000363337 0.000329664 15 1 -0.000003751 0.000050023 -0.000063595 16 1 -0.000042465 0.000011372 0.000020224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000363337 RMS 0.000097651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000424522 RMS 0.000086780 Search for a saddle point. Step number 23 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 19 20 21 22 23 Eigenvalues --- -0.07832 0.00602 0.00970 0.01316 0.01826 Eigenvalues --- 0.01993 0.02406 0.02966 0.03310 0.03375 Eigenvalues --- 0.03846 0.03892 0.04305 0.05263 0.09358 Eigenvalues --- 0.09516 0.09977 0.10404 0.11283 0.12234 Eigenvalues --- 0.13712 0.15086 0.15389 0.17570 0.21402 Eigenvalues --- 0.22649 0.27482 0.35023 0.36086 0.37872 Eigenvalues --- 0.39185 0.39996 0.40254 0.40992 0.41232 Eigenvalues --- 0.42445 0.44291 0.47919 0.58183 0.66806 Eigenvalues --- 0.97286 0.993331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00753 0.08879 -0.07383 0.00548 -0.09867 R6 R7 R8 R9 R10 1 -0.00408 -0.01912 -0.09595 0.42748 0.10118 R11 R12 R13 R14 R15 1 0.22924 0.18828 0.02277 0.08998 -0.01417 R16 R17 R18 R19 R20 1 -0.00486 0.46669 0.06826 0.17275 0.02183 R21 R22 R23 R24 A1 1 -0.03360 -0.02089 -0.02249 -0.02390 -0.05176 A2 A3 A4 A5 A6 1 -0.00474 0.05087 -0.04631 0.01897 0.01772 A7 A8 A9 A10 A11 1 0.02311 0.04306 0.04550 0.03335 0.07135 A12 A13 A14 A15 A16 1 -0.00050 0.07749 0.05057 -0.01379 0.07292 A17 A18 D1 D2 D3 1 0.03539 0.00152 0.01346 -0.04658 0.05036 D4 D5 D6 D7 D8 1 -0.00968 0.22061 -0.09061 0.17864 -0.13259 D9 D10 D11 D12 D13 1 -0.18735 0.13027 -0.25455 0.06308 0.28133 D14 D15 D16 1 0.01480 -0.00965 -0.27618 RFO step: Lambda0=4.537942246D-08 Lambda=-1.94439017D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124268 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08224 -0.00003 0.00000 -0.00005 -0.00005 2.08219 R2 2.64082 -0.00017 0.00000 0.00006 0.00006 2.64089 R3 2.61194 -0.00042 0.00000 -0.00099 -0.00099 2.61095 R4 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08219 R5 2.61172 -0.00009 0.00000 -0.00055 -0.00055 2.61117 R6 2.07909 -0.00001 0.00000 0.00002 0.00002 2.07911 R7 2.07795 0.00001 0.00000 0.00003 0.00003 2.07798 R8 2.61349 0.00007 0.00000 -0.00008 -0.00008 2.61341 R9 4.00176 0.00000 0.00000 0.00428 0.00428 4.00604 R10 4.47647 -0.00002 0.00000 0.00045 0.00045 4.47692 R11 4.86521 -0.00004 0.00000 0.00541 0.00541 4.87062 R12 5.48082 -0.00020 0.00000 -0.00333 -0.00333 5.47749 R13 4.51510 0.00007 0.00000 0.00311 0.00311 4.51821 R14 4.53688 0.00006 0.00000 0.00318 0.00318 4.54006 R15 2.07796 0.00002 0.00000 0.00006 0.00006 2.07802 R16 2.07903 0.00003 0.00000 0.00009 0.00009 2.07913 R17 4.00647 0.00020 0.00000 -0.00221 -0.00221 4.00426 R18 4.47603 -0.00001 0.00000 0.00052 0.00052 4.47654 R19 4.87095 -0.00003 0.00000 -0.00349 -0.00349 4.86746 R20 4.54099 -0.00009 0.00000 -0.00150 -0.00150 4.53949 R21 2.08032 -0.00003 0.00000 -0.00026 -0.00026 2.08005 R22 2.07650 0.00005 0.00000 0.00005 0.00005 2.07656 R23 2.07998 0.00004 0.00000 0.00018 0.00018 2.08015 R24 2.07643 0.00003 0.00000 0.00011 0.00011 2.07654 A1 2.06592 0.00008 0.00000 0.00023 0.00023 2.06615 A2 2.08812 0.00002 0.00000 -0.00013 -0.00013 2.08799 A3 2.11541 -0.00010 0.00000 -0.00002 -0.00002 2.11539 A4 2.06619 0.00004 0.00000 0.00010 0.00010 2.06629 A5 2.11536 -0.00009 0.00000 -0.00006 -0.00006 2.11530 A6 2.08786 0.00005 0.00000 0.00014 0.00014 2.08800 A7 2.01158 0.00004 0.00000 0.00047 0.00047 2.01205 A8 2.09441 -0.00001 0.00000 -0.00011 -0.00011 2.09430 A9 2.09482 -0.00005 0.00000 -0.00016 -0.00016 2.09466 A10 2.09507 -0.00010 0.00000 -0.00052 -0.00052 2.09455 A11 2.09414 -0.00001 0.00000 -0.00010 -0.00010 2.09404 A12 2.01189 0.00005 0.00000 -0.00001 -0.00001 2.01188 A13 2.11561 0.00002 0.00000 0.00064 0.00064 2.11625 A14 2.09470 -0.00008 0.00000 -0.00025 -0.00025 2.09445 A15 2.00231 0.00004 0.00000 0.00028 0.00028 2.00259 A16 2.11614 -0.00003 0.00000 -0.00012 -0.00013 2.11601 A17 2.09490 -0.00006 0.00000 -0.00042 -0.00042 2.09448 A18 2.00263 0.00006 0.00000 -0.00016 -0.00016 2.00247 D1 -0.00061 -0.00001 0.00000 -0.00005 -0.00005 -0.00066 D2 2.96272 0.00002 0.00000 0.00109 0.00109 2.96381 D3 -2.96417 -0.00005 0.00000 -0.00060 -0.00060 -2.96478 D4 -0.00084 -0.00002 0.00000 0.00054 0.00054 -0.00030 D5 2.71830 -0.00009 0.00000 -0.00223 -0.00223 2.71607 D6 -0.01083 0.00001 0.00000 -0.00020 -0.00020 -0.01103 D7 -0.60355 -0.00005 0.00000 -0.00164 -0.00164 -0.60519 D8 2.95050 0.00005 0.00000 0.00039 0.00039 2.95089 D9 0.60592 -0.00001 0.00000 -0.00175 -0.00175 0.60417 D10 -2.95113 -0.00006 0.00000 0.00019 0.00019 -2.95094 D11 -2.71611 0.00002 0.00000 -0.00060 -0.00060 -2.71671 D12 0.01002 -0.00003 0.00000 0.00134 0.00134 0.01137 D13 2.69456 -0.00005 0.00000 0.00022 0.00022 2.69478 D14 -0.00304 0.00009 0.00000 0.00184 0.00184 -0.00120 D15 -0.00220 -0.00003 0.00000 -0.00041 -0.00041 -0.00261 D16 -2.69980 0.00012 0.00000 0.00121 0.00121 -2.69859 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.003246 0.001800 NO RMS Displacement 0.001243 0.001200 NO Predicted change in Energy=-9.494332D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485078 0.723848 0.949360 2 1 0 -3.542806 0.677785 1.254578 3 6 0 -1.712722 1.801745 1.390496 4 1 0 -2.191550 2.564048 2.025856 5 6 0 0.156929 0.071333 2.318596 6 1 0 1.205242 0.165984 1.998341 7 1 0 -0.092562 0.574490 3.263980 8 6 0 -0.606243 -0.995453 1.880299 9 1 0 -1.461335 -1.342403 2.478343 10 1 0 -0.165058 -1.748601 1.210505 11 6 0 -0.341312 1.815929 1.222181 12 1 0 0.129813 1.366173 0.334860 13 1 0 0.266672 2.578048 1.729171 14 6 0 -1.905013 -0.365888 0.328899 15 1 0 -1.029372 -0.249595 -0.327930 16 1 0 -2.495080 -1.275773 0.151658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397497 2.151968 0.000000 4 H 2.152055 2.445148 1.101846 0.000000 5 C 3.046439 3.897174 2.711327 3.437249 0.000000 6 H 3.876859 4.833124 3.399956 4.158084 1.100218 7 H 3.332253 3.994065 2.764238 3.145956 1.099620 8 C 2.711580 3.437245 3.047707 3.899286 1.382956 9 H 2.766809 3.148219 3.336506 3.999790 2.154750 10 H 3.400543 4.159143 3.877192 4.834295 2.154925 11 C 2.421324 3.397939 1.381774 2.151501 2.119903 12 H 2.761856 3.848102 2.167724 3.111768 2.369083 13 H 3.408562 4.283499 2.152986 2.476100 2.577419 14 C 1.381656 2.151395 2.421280 3.397983 2.898562 15 H 2.167520 3.111546 2.761875 3.848058 2.917946 16 H 2.152884 2.475995 3.408506 4.283569 3.680145 6 7 8 9 10 6 H 0.000000 7 H 1.858229 0.000000 8 C 2.155075 2.154800 0.000000 9 H 3.101011 2.482992 1.099643 0.000000 10 H 2.482749 3.101414 1.100227 1.858156 0.000000 11 C 2.390935 2.402497 2.899513 3.578751 3.568904 12 H 2.316068 3.042361 2.916751 3.802980 3.248926 13 H 2.602195 2.549300 3.681675 4.349392 4.378961 14 C 3.569819 3.575471 2.118961 2.402195 2.390934 15 H 3.252344 3.802440 2.368885 3.042366 2.315349 16 H 4.379643 4.345355 2.575749 2.546866 2.602638 11 12 13 14 15 11 C 0.000000 12 H 1.100717 0.000000 13 H 1.098867 1.852424 0.000000 14 C 2.829035 2.672188 3.917108 0.000000 15 H 2.672576 2.096117 3.729204 1.100770 0.000000 16 H 3.917059 3.728740 4.996774 1.098855 1.852388 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.251667 0.704408 -0.286693 2 1 0 -1.836736 1.230844 -1.057813 3 6 0 -1.258511 -0.693072 -0.286341 4 1 0 -1.849178 -1.214272 -1.056747 5 6 0 1.452604 -0.697932 -0.252814 6 1 0 1.994850 -1.251683 0.528090 7 1 0 1.293676 -1.246021 -1.192764 8 6 0 1.459610 0.685005 -0.251080 9 1 0 1.308695 1.236924 -1.190134 10 1 0 2.006574 1.231036 0.531979 11 6 0 -0.390593 -1.412879 0.512342 12 1 0 -0.094037 -1.047460 1.507381 13 1 0 -0.284375 -2.497327 0.370220 14 6 0 -0.377100 1.416125 0.511784 15 1 0 -0.085288 1.048639 1.507522 16 1 0 -0.260244 2.499389 0.369077 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758923 3.8582240 2.4536992 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9993274660 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.729D+00 DiagD=T ESCF= 100.605958 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.891699 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.992946 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.601D-02 DiagD=F ESCF= -0.971726 Diff=-0.696D+01 RMSDP= 0.721D-02. It= 5 PL= 0.494D-02 DiagD=F ESCF= 3.114692 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050125 Diff=-0.646D-01 RMSDP= 0.175D-02. It= 7 PL= 0.495D-03 DiagD=F ESCF= 3.036598 Diff=-0.135D-01 RMSDP= 0.552D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.038955 Diff= 0.236D-02 RMSDP= 0.372D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038308 Diff=-0.647D-03 RMSDP= 0.666D-03. It= 10 PL= 0.674D-04 DiagD=F ESCF= 3.036902 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.292D-04 DiagD=F ESCF= 3.037579 Diff= 0.677D-03 RMSDP= 0.716D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.037554 Diff=-0.247D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037509 Diff=-0.458D-04 RMSDP= 0.265D-04. 4-point extrapolation. It= 14 PL= 0.588D-05 DiagD=F ESCF= 3.037528 Diff= 0.190D-04 RMSDP= 0.159D-04. It= 15 PL= 0.621D-05 DiagD=F ESCF= 3.037528 Diff= 0.726D-06 RMSDP= 0.609D-04. It= 16 PL= 0.289D-05 DiagD=F ESCF= 3.037516 Diff=-0.127D-04 RMSDP= 0.334D-05. It= 17 PL= 0.552D-05 DiagD=F ESCF= 3.037525 Diff= 0.961D-05 RMSDP= 0.546D-05. It= 18 PL= 0.194D-05 DiagD=F ESCF= 3.037525 Diff=-0.131D-06 RMSDP= 0.665D-05. It= 19 PL= 0.907D-06 DiagD=F ESCF= 3.037525 Diff=-0.153D-06 RMSDP= 0.222D-05. It= 20 PL= 0.553D-06 DiagD=F ESCF= 3.037525 Diff= 0.337D-07 RMSDP= 0.143D-05. 3-point extrapolation. It= 21 PL= 0.388D-06 DiagD=F ESCF= 3.037525 Diff=-0.962D-08 RMSDP= 0.313D-05. It= 22 PL= 0.153D-05 DiagD=F ESCF= 3.037525 Diff=-0.754D-08 RMSDP= 0.155D-05. It= 23 PL= 0.548D-06 DiagD=F ESCF= 3.037525 Diff= 0.145D-07 RMSDP= 0.135D-05. It= 24 PL= 0.354D-06 DiagD=F ESCF= 3.037525 Diff=-0.842D-08 RMSDP= 0.307D-05. It= 25 PL= 0.255D-06 DiagD=F ESCF= 3.037525 Diff=-0.277D-07 RMSDP= 0.351D-06. It= 26 PL= 0.141D-06 DiagD=F ESCF= 3.037525 Diff= 0.176D-07 RMSDP= 0.142D-06. It= 27 PL= 0.476D-07 DiagD=F ESCF= 3.037525 Diff=-0.969D-10 RMSDP= 0.148D-06. It= 28 PL= 0.338D-07 DiagD=F ESCF= 3.037525 Diff=-0.906D-10 RMSDP= 0.576D-07. Energy= 0.111629176974 NIter= 29. Dipole moment= 0.214657 -0.001106 0.049719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117839 0.000115859 0.000119098 2 1 -0.000011757 0.000016475 0.000000078 3 6 0.000003552 0.000035114 0.000015237 4 1 -0.000012274 -0.000008919 0.000004815 5 6 -0.000012854 -0.000096907 -0.000002487 6 1 -0.000026645 0.000014805 -0.000011041 7 1 0.000010209 -0.000020340 0.000000296 8 6 0.000124068 0.000052233 0.000103824 9 1 -0.000018933 0.000034760 -0.000034343 10 1 -0.000007824 0.000002650 0.000004812 11 6 -0.000015694 0.000019329 -0.000054960 12 1 0.000003160 -0.000028979 -0.000006664 13 1 0.000001222 -0.000009672 0.000012929 14 6 0.000075305 -0.000105871 -0.000169803 15 1 0.000027922 -0.000003375 0.000025787 16 1 -0.000021616 -0.000017162 -0.000007579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169803 RMS 0.000053869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000202476 RMS 0.000039622 Search for a saddle point. Step number 24 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 19 20 21 22 23 24 Eigenvalues --- -0.07860 0.00602 0.01204 0.01363 0.01874 Eigenvalues --- 0.01984 0.02551 0.02888 0.03276 0.03373 Eigenvalues --- 0.03838 0.03873 0.04292 0.05282 0.09292 Eigenvalues --- 0.09527 0.09982 0.10413 0.11153 0.12292 Eigenvalues --- 0.13583 0.15111 0.15381 0.17541 0.21456 Eigenvalues --- 0.22661 0.27597 0.35085 0.36168 0.37868 Eigenvalues --- 0.39260 0.40019 0.40252 0.41078 0.41285 Eigenvalues --- 0.42436 0.44337 0.48772 0.57455 0.67327 Eigenvalues --- 0.97529 0.991591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00750 0.09035 -0.07626 0.00517 -0.09847 R6 R7 R8 R9 R10 1 -0.00334 -0.01866 -0.09731 0.44176 0.09336 R11 R12 R13 R14 R15 1 0.25981 0.17770 0.03779 0.09890 -0.01354 R16 R17 R18 R19 R20 1 -0.00408 0.45268 0.07647 0.15675 0.02840 R21 R22 R23 R24 A1 1 -0.03372 -0.02194 -0.02119 -0.02424 -0.05320 A2 A3 A4 A5 A6 1 -0.00431 0.05153 -0.04566 0.01899 0.01863 A7 A8 A9 A10 A11 1 0.02105 0.04445 0.04674 0.03222 0.06938 A12 A13 A14 A15 A16 1 -0.00309 0.07894 0.05211 -0.01508 0.07213 A17 A18 D1 D2 D3 1 0.03802 -0.00341 0.00601 -0.04418 0.04530 D4 D5 D6 D7 D8 1 -0.00490 0.21309 -0.08655 0.16854 -0.13111 D9 D10 D11 D12 D13 1 -0.20392 0.11992 -0.26114 0.06271 0.27132 D14 D15 D16 1 0.02111 -0.02092 -0.27113 RFO step: Lambda0=2.448587273D-08 Lambda=-4.36896932D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152833 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 0.00001 0.00000 0.00000 0.00000 2.08219 R2 2.64089 0.00000 0.00000 -0.00006 -0.00006 2.64083 R3 2.61095 0.00020 0.00000 0.00060 0.00060 2.61155 R4 2.08219 0.00000 0.00000 0.00000 0.00000 2.08218 R5 2.61117 0.00002 0.00000 0.00021 0.00021 2.61138 R6 2.07911 -0.00004 0.00000 -0.00004 -0.00004 2.07907 R7 2.07798 -0.00002 0.00000 0.00002 0.00002 2.07800 R8 2.61341 -0.00012 0.00000 -0.00002 -0.00002 2.61339 R9 4.00604 0.00003 0.00000 -0.00017 -0.00017 4.00586 R10 4.47692 -0.00001 0.00000 -0.00011 -0.00011 4.47681 R11 4.87062 -0.00004 0.00000 -0.00023 -0.00023 4.87038 R12 5.47749 0.00001 0.00000 -0.00025 -0.00025 5.47723 R13 4.51821 0.00003 0.00000 0.00071 0.00071 4.51892 R14 4.54006 0.00002 0.00000 -0.00015 -0.00015 4.53991 R15 2.07802 -0.00002 0.00000 -0.00004 -0.00004 2.07798 R16 2.07913 -0.00001 0.00000 -0.00002 -0.00002 2.07911 R17 4.00426 0.00002 0.00000 -0.00050 -0.00050 4.00376 R18 4.47654 0.00000 0.00000 -0.00038 -0.00038 4.47616 R19 4.86746 0.00002 0.00000 0.00042 0.00042 4.86788 R20 4.53949 0.00001 0.00000 -0.00034 -0.00034 4.53915 R21 2.08005 0.00002 0.00000 0.00002 0.00002 2.08008 R22 2.07656 0.00002 0.00000 0.00002 0.00002 2.07658 R23 2.08015 0.00001 0.00000 0.00002 0.00002 2.08017 R24 2.07654 0.00001 0.00000 0.00003 0.00003 2.07657 A1 2.06615 0.00003 0.00000 0.00004 0.00004 2.06620 A2 2.08799 0.00005 0.00000 0.00007 0.00007 2.08806 A3 2.11539 -0.00008 0.00000 -0.00012 -0.00012 2.11526 A4 2.06629 0.00001 0.00000 -0.00009 -0.00009 2.06620 A5 2.11530 -0.00005 0.00000 -0.00009 -0.00009 2.11521 A6 2.08800 0.00004 0.00000 0.00013 0.00013 2.08813 A7 2.01205 -0.00001 0.00000 -0.00009 -0.00009 2.01196 A8 2.09430 0.00003 0.00000 -0.00001 -0.00001 2.09428 A9 2.09466 0.00000 0.00000 -0.00006 -0.00006 2.09460 A10 2.09455 0.00001 0.00000 -0.00009 -0.00009 2.09446 A11 2.09404 0.00001 0.00000 0.00005 0.00005 2.09409 A12 2.01188 0.00000 0.00000 0.00004 0.00004 2.01193 A13 2.11625 -0.00001 0.00000 -0.00004 -0.00004 2.11621 A14 2.09445 -0.00001 0.00000 -0.00005 -0.00005 2.09440 A15 2.00259 0.00001 0.00000 -0.00004 -0.00004 2.00255 A16 2.11601 0.00000 0.00000 0.00009 0.00009 2.11610 A17 2.09448 0.00000 0.00000 -0.00005 -0.00005 2.09442 A18 2.00247 0.00001 0.00000 -0.00002 -0.00002 2.00245 D1 -0.00066 0.00001 0.00000 0.00051 0.00051 -0.00016 D2 2.96381 0.00002 0.00000 0.00018 0.00018 2.96399 D3 -2.96478 -0.00001 0.00000 0.00058 0.00058 -2.96420 D4 -0.00030 0.00000 0.00000 0.00026 0.00026 -0.00005 D5 2.71607 0.00002 0.00000 0.00066 0.00066 2.71674 D6 -0.01103 -0.00001 0.00000 0.00064 0.00064 -0.01039 D7 -0.60519 0.00004 0.00000 0.00059 0.00059 -0.60460 D8 2.95089 0.00000 0.00000 0.00056 0.00056 2.95146 D9 0.60417 -0.00001 0.00000 0.00036 0.00036 0.60453 D10 -2.95094 -0.00002 0.00000 -0.00005 -0.00005 -2.95099 D11 -2.71671 -0.00001 0.00000 0.00001 0.00001 -2.71670 D12 0.01137 -0.00001 0.00000 -0.00039 -0.00039 0.01097 D13 2.69478 0.00007 0.00000 0.00196 0.00196 2.69673 D14 -0.00120 0.00002 0.00000 0.00193 0.00193 0.00073 D15 -0.00261 0.00003 0.00000 0.00240 0.00240 -0.00021 D16 -2.69859 -0.00002 0.00000 0.00237 0.00237 -2.69621 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.004749 0.001800 NO RMS Displacement 0.001528 0.001200 NO Predicted change in Energy=-2.062511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485132 0.723625 0.949119 2 1 0 -3.542936 0.677192 1.254016 3 6 0 -1.713159 1.801552 1.390755 4 1 0 -2.192292 2.563260 2.026595 5 6 0 0.157597 0.071236 2.317941 6 1 0 1.205530 0.165012 1.996267 7 1 0 -0.090049 0.574457 3.263789 8 6 0 -0.606966 -0.995041 1.880871 9 1 0 -1.462605 -1.339971 2.479260 10 1 0 -0.166770 -1.749656 1.212096 11 6 0 -0.341627 1.816082 1.222546 12 1 0 0.129603 1.367029 0.334910 13 1 0 0.266110 2.578196 1.729865 14 6 0 -1.904353 -0.366018 0.328456 15 1 0 -1.028157 -0.249442 -0.327601 16 1 0 -2.494272 -1.275841 0.150304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397466 2.151969 0.000000 4 H 2.151967 2.445070 1.101843 0.000000 5 C 3.046851 3.897829 2.711714 3.437592 0.000000 6 H 3.876796 4.833342 3.400536 4.159050 1.100195 7 H 3.334122 3.996520 2.765593 3.147286 1.099631 8 C 2.710993 3.436456 3.047098 3.898204 1.382945 9 H 2.765018 3.146100 3.334185 3.996568 2.154667 10 H 3.400159 4.158106 3.877411 4.833983 2.154938 11 C 2.421329 3.398005 1.381884 2.151680 2.119812 12 H 2.761894 3.848139 2.167808 3.111906 2.369024 13 H 3.408567 4.283583 2.153063 2.476290 2.577296 14 C 1.381973 2.151722 2.421445 3.398125 2.898428 15 H 2.167867 3.111957 2.761983 3.848212 2.916803 16 H 2.153150 2.476331 3.408695 4.283731 3.680446 6 7 8 9 10 6 H 0.000000 7 H 1.858166 0.000000 8 C 2.155036 2.154760 0.000000 9 H 3.101162 2.482827 1.099620 0.000000 10 H 2.482758 3.101102 1.100217 1.858154 0.000000 11 C 2.391311 2.402415 2.899346 3.577233 3.570038 12 H 2.315723 3.042162 2.917517 3.802791 3.251310 13 H 2.603254 2.548478 3.681452 4.347653 4.380157 14 C 3.568607 3.576643 2.118696 2.402017 2.390495 15 H 3.249845 3.802228 2.368684 3.042444 2.315879 16 H 4.378604 4.347146 2.575972 2.548036 2.601762 11 12 13 14 15 11 C 0.000000 12 H 1.100729 0.000000 13 H 1.098880 1.852420 0.000000 14 C 2.828970 2.672166 3.917047 0.000000 15 H 2.672203 2.095783 3.728784 1.100781 0.000000 16 H 3.917086 3.728748 4.996831 1.098872 1.852398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.252708 0.702753 -0.286492 2 1 0 -1.838554 1.228658 -1.057387 3 6 0 -1.257560 -0.694704 -0.286614 4 1 0 -1.847162 -1.216397 -1.057500 5 6 0 1.453933 -0.695891 -0.251963 6 1 0 1.996867 -1.247411 0.530008 7 1 0 1.297140 -1.245536 -1.191376 8 6 0 1.458021 0.687047 -0.252104 9 1 0 1.304664 1.237280 -1.191727 10 1 0 2.004846 1.235334 0.529459 11 6 0 -0.388603 -1.413490 0.512050 12 1 0 -0.093009 -1.048022 1.507370 13 1 0 -0.280818 -2.497757 0.369628 14 6 0 -0.378792 1.415462 0.512360 15 1 0 -0.085882 1.047749 1.507704 16 1 0 -0.263833 2.499045 0.370404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757890 3.8583666 2.4538817 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9990064489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (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: 17 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= 0.694D+00 DiagD=T ESCF= 8.788364 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427516 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070853 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025932 Diff=-0.449D-01 RMSDP= 0.246D-03. It= 5 PL= 0.546D-03 DiagD=F ESCF= 3.037706 Diff= 0.118D-01 RMSDP= 0.133D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037601 Diff=-0.105D-03 RMSDP= 0.152D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037508 Diff=-0.926D-04 RMSDP= 0.425D-04. It= 8 PL= 0.330D-04 DiagD=F ESCF= 3.037533 Diff= 0.247D-04 RMSDP= 0.321D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037528 Diff=-0.509D-05 RMSDP= 0.613D-04. It= 10 PL= 0.641D-04 DiagD=F ESCF= 3.037523 Diff=-0.503D-05 RMSDP= 0.407D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037532 Diff= 0.913D-05 RMSDP= 0.307D-04. It= 12 PL= 0.152D-04 DiagD=F ESCF= 3.037527 Diff=-0.466D-05 RMSDP= 0.646D-04. 3-point extrapolation. It= 13 PL= 0.264D-05 DiagD=F ESCF= 3.037514 Diff=-0.131D-04 RMSDP= 0.748D-05. It= 14 PL= 0.196D-05 DiagD=F ESCF= 3.037522 Diff= 0.818D-05 RMSDP= 0.547D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037521 Diff=-0.111D-05 RMSDP= 0.117D-04. It= 16 PL= 0.682D-06 DiagD=F ESCF= 3.037521 Diff=-0.427D-06 RMSDP= 0.130D-05. 4-point extrapolation. It= 17 PL= 0.450D-06 DiagD=F ESCF= 3.037521 Diff= 0.240D-06 RMSDP= 0.990D-06. It= 18 PL= 0.416D-06 DiagD=F ESCF= 3.037521 Diff= 0.148D-07 RMSDP= 0.682D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037521 Diff=-0.230D-07 RMSDP= 0.517D-06. It= 20 PL= 0.149D-06 DiagD=F ESCF= 3.037521 Diff=-0.132D-08 RMSDP= 0.391D-06. 3-point extrapolation. It= 21 PL= 0.119D-06 DiagD=F ESCF= 3.037521 Diff=-0.758D-09 RMSDP= 0.116D-05. It= 22 PL= 0.522D-06 DiagD=F ESCF= 3.037521 Diff=-0.239D-09 RMSDP= 0.441D-06. It= 23 PL= 0.132D-06 DiagD=F ESCF= 3.037521 Diff= 0.505D-09 RMSDP= 0.333D-06. It= 24 PL= 0.952D-07 DiagD=F ESCF= 3.037521 Diff=-0.549D-09 RMSDP= 0.812D-06. It= 25 PL= 0.390D-07 DiagD=F ESCF= 3.037521 Diff=-0.198D-08 RMSDP= 0.554D-07. Energy= 0.111629030868 NIter= 26. Dipole moment= 0.214805 -0.000464 0.049643 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031680 -0.000062933 -0.000013640 2 1 0.000001061 0.000005623 -0.000023249 3 6 0.000032117 -0.000048491 0.000012105 4 1 0.000002651 0.000007515 -0.000010845 5 6 -0.000005890 0.000041300 0.000001172 6 1 -0.000005876 0.000003949 -0.000005683 7 1 -0.000002085 -0.000002050 -0.000014251 8 6 0.000028485 -0.000009061 0.000011866 9 1 -0.000008543 -0.000001912 0.000003794 10 1 -0.000003031 -0.000001036 -0.000006145 11 6 -0.000037044 -0.000024211 -0.000006000 12 1 -0.000007207 -0.000017877 -0.000006260 13 1 -0.000005526 -0.000016914 0.000011034 14 6 -0.000001554 0.000106947 0.000018696 15 1 -0.000008103 0.000018090 0.000012793 16 1 -0.000011135 0.000001060 0.000014614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106947 RMS 0.000024226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114547 RMS 0.000025143 Search for a saddle point. Step number 25 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 16 17 18 19 20 21 22 23 24 25 Eigenvalues --- -0.07875 0.00710 0.01163 0.01447 0.01933 Eigenvalues --- 0.01983 0.02650 0.02875 0.03251 0.03382 Eigenvalues --- 0.03809 0.03887 0.04293 0.05310 0.09247 Eigenvalues --- 0.09535 0.09983 0.10430 0.11067 0.12315 Eigenvalues --- 0.13513 0.15125 0.15374 0.17520 0.21473 Eigenvalues --- 0.22661 0.27556 0.35078 0.36175 0.37860 Eigenvalues --- 0.39277 0.40024 0.40249 0.41103 0.41326 Eigenvalues --- 0.42431 0.44351 0.49402 0.56776 0.67586 Eigenvalues --- 0.97704 0.988781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00789 0.09175 -0.07529 0.00506 -0.09705 R6 R7 R8 R9 R10 1 -0.00275 -0.01780 -0.09811 0.43515 0.07990 R11 R12 R13 R14 R15 1 0.26309 0.18295 0.03467 0.09243 -0.01377 R16 R17 R18 R19 R20 1 -0.00387 0.45670 0.08703 0.16385 0.04334 R21 R22 R23 R24 A1 1 -0.03395 -0.02250 -0.02007 -0.02464 -0.05580 A2 A3 A4 A5 A6 1 -0.00470 0.05382 -0.04649 0.01964 0.01920 A7 A8 A9 A10 A11 1 0.01917 0.04507 0.04675 0.03249 0.06832 A12 A13 A14 A15 A16 1 -0.00451 0.08033 0.05275 -0.01749 0.07307 A17 A18 D1 D2 D3 1 0.04133 -0.00781 -0.00376 -0.05122 0.04006 D4 D5 D6 D7 D8 1 -0.00740 0.21741 -0.08082 0.16804 -0.13019 D9 D10 D11 D12 D13 1 -0.20777 0.11407 -0.26238 0.05946 0.26309 D14 D15 D16 1 0.01886 -0.02516 -0.26939 RFO step: Lambda0=1.889690279D-10 Lambda=-1.04826232D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027774 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00001 -0.00001 2.08218 R2 2.64083 -0.00005 0.00000 0.00000 0.00000 2.64083 R3 2.61155 -0.00011 0.00000 -0.00021 -0.00021 2.61135 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R5 2.61138 -0.00004 0.00000 -0.00005 -0.00005 2.61134 R6 2.07907 -0.00001 0.00000 0.00003 0.00003 2.07910 R7 2.07800 -0.00002 0.00000 -0.00001 -0.00001 2.07799 R8 2.61339 0.00000 0.00000 0.00000 0.00000 2.61339 R9 4.00586 -0.00001 0.00000 -0.00054 -0.00054 4.00532 R10 4.47681 0.00000 0.00000 -0.00050 -0.00050 4.47630 R11 4.87038 -0.00005 0.00000 -0.00068 -0.00068 4.86971 R12 5.47723 -0.00003 0.00000 0.00032 0.00032 5.47755 R13 4.51892 0.00000 0.00000 -0.00059 -0.00059 4.51834 R14 4.53991 0.00001 0.00000 -0.00047 -0.00047 4.53943 R15 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R16 2.07911 0.00000 0.00000 -0.00001 -0.00001 2.07910 R17 4.00376 0.00005 0.00000 0.00059 0.00059 4.00435 R18 4.47616 -0.00001 0.00000 0.00019 0.00019 4.47636 R19 4.86788 -0.00001 0.00000 0.00037 0.00037 4.86825 R20 4.53915 0.00000 0.00000 0.00035 0.00035 4.53950 R21 2.08008 0.00001 0.00000 0.00003 0.00003 2.08010 R22 2.07658 0.00002 0.00000 -0.00003 -0.00003 2.07655 R23 2.08017 -0.00001 0.00000 -0.00004 -0.00004 2.08013 R24 2.07657 0.00001 0.00000 -0.00001 -0.00001 2.07656 A1 2.06620 0.00003 0.00000 0.00003 0.00003 2.06623 A2 2.08806 0.00002 0.00000 0.00002 0.00002 2.08808 A3 2.11526 -0.00006 0.00000 -0.00004 -0.00004 2.11523 A4 2.06620 0.00002 0.00000 0.00011 0.00011 2.06631 A5 2.11521 -0.00003 0.00000 -0.00005 -0.00005 2.11515 A6 2.08813 0.00001 0.00000 -0.00002 -0.00002 2.08811 A7 2.01196 0.00000 0.00000 -0.00002 -0.00002 2.01194 A8 2.09428 0.00000 0.00000 -0.00002 -0.00002 2.09427 A9 2.09460 0.00001 0.00000 0.00004 0.00004 2.09464 A10 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 A11 2.09409 0.00001 0.00000 0.00005 0.00005 2.09415 A12 2.01193 0.00000 0.00000 0.00002 0.00002 2.01194 A13 2.11621 -0.00001 0.00000 -0.00008 -0.00008 2.11613 A14 2.09440 -0.00001 0.00000 0.00006 0.00006 2.09446 A15 2.00255 0.00002 0.00000 0.00005 0.00005 2.00259 A16 2.11610 -0.00002 0.00000 0.00001 0.00001 2.11611 A17 2.09442 -0.00001 0.00000 0.00001 0.00001 2.09443 A18 2.00245 0.00003 0.00000 0.00007 0.00007 2.00252 D1 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D2 2.96399 0.00002 0.00000 0.00024 0.00024 2.96423 D3 -2.96420 -0.00002 0.00000 -0.00009 -0.00009 -2.96428 D4 -0.00005 0.00000 0.00000 0.00017 0.00017 0.00012 D5 2.71674 -0.00002 0.00000 -0.00014 -0.00014 2.71659 D6 -0.01039 -0.00001 0.00000 -0.00040 -0.00040 -0.01079 D7 -0.60460 0.00000 0.00000 -0.00007 -0.00007 -0.60467 D8 2.95146 0.00001 0.00000 -0.00032 -0.00032 2.95114 D9 0.60453 -0.00002 0.00000 -0.00035 -0.00035 0.60418 D10 -2.95099 -0.00003 0.00000 -0.00026 -0.00026 -2.95125 D11 -2.71670 0.00001 0.00000 -0.00008 -0.00008 -2.71678 D12 0.01097 -0.00001 0.00000 0.00001 0.00001 0.01098 D13 2.69673 0.00001 0.00000 -0.00009 -0.00009 2.69665 D14 0.00073 0.00001 0.00000 -0.00029 -0.00029 0.00044 D15 -0.00021 -0.00001 0.00000 -0.00010 -0.00010 -0.00031 D16 -2.69621 -0.00002 0.00000 -0.00030 -0.00030 -2.69652 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000846 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-5.231996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.382 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,11) 2.1198 -DE/DX = 0.0 ! ! R10 R(5,12) 2.369 -DE/DX = 0.0 ! ! R11 R(5,13) 2.5773 -DE/DX = 0.0 ! ! R12 R(5,14) 2.8984 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3913 -DE/DX = 0.0 ! ! R14 R(7,11) 2.4024 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1187 -DE/DX = 0.0001 ! ! R18 R(8,15) 2.3687 -DE/DX = 0.0 ! ! R19 R(8,16) 2.576 -DE/DX = 0.0 ! ! R20 R(9,14) 2.402 -DE/DX = 0.0 ! ! R21 R(11,12) 1.1007 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3844 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.637 -DE/DX = 0.0 ! ! A3 A(3,1,14) 121.1956 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.3846 -DE/DX = 0.0 ! ! A5 A(1,3,11) 121.1923 -DE/DX = 0.0 ! ! A6 A(4,3,11) 119.641 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.277 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9936 -DE/DX = 0.0 ! ! A9 A(7,5,8) 120.0117 -DE/DX = 0.0 ! ! A10 A(5,8,9) 120.0038 -DE/DX = 0.0 ! ! A11 A(5,8,10) 119.9827 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.2749 -DE/DX = 0.0 ! ! A13 A(3,11,12) 121.2498 -DE/DX = 0.0 ! ! A14 A(3,11,13) 120.0003 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.7376 -DE/DX = 0.0 ! ! A16 A(1,14,15) 121.2436 -DE/DX = 0.0 ! ! A17 A(1,14,16) 120.0016 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7319 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0091 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 169.8242 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) -169.836 -DE/DX = 0.0 ! ! D4 D(14,1,3,11) -0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 155.6575 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) -0.5954 -DE/DX = 0.0 ! ! D7 D(3,1,14,15) -34.6411 -DE/DX = 0.0 ! ! D8 D(3,1,14,16) 169.1061 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) 34.6368 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -169.0791 -DE/DX = 0.0 ! ! D11 D(4,3,11,12) -155.6556 -DE/DX = 0.0 ! ! D12 D(4,3,11,13) 0.6286 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) 154.5115 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 0.0417 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) -0.0119 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) -154.4817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485132 0.723625 0.949119 2 1 0 -3.542936 0.677192 1.254016 3 6 0 -1.713159 1.801552 1.390755 4 1 0 -2.192292 2.563260 2.026595 5 6 0 0.157597 0.071236 2.317941 6 1 0 1.205530 0.165012 1.996267 7 1 0 -0.090049 0.574457 3.263789 8 6 0 -0.606966 -0.995041 1.880871 9 1 0 -1.462605 -1.339971 2.479260 10 1 0 -0.166770 -1.749656 1.212096 11 6 0 -0.341627 1.816082 1.222546 12 1 0 0.129603 1.367029 0.334910 13 1 0 0.266110 2.578196 1.729865 14 6 0 -1.904353 -0.366018 0.328456 15 1 0 -1.028157 -0.249442 -0.327601 16 1 0 -2.494272 -1.275841 0.150304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397466 2.151969 0.000000 4 H 2.151967 2.445070 1.101843 0.000000 5 C 3.046851 3.897829 2.711714 3.437592 0.000000 6 H 3.876796 4.833342 3.400536 4.159050 1.100195 7 H 3.334122 3.996520 2.765593 3.147286 1.099631 8 C 2.710993 3.436456 3.047098 3.898204 1.382945 9 H 2.765018 3.146100 3.334185 3.996568 2.154667 10 H 3.400159 4.158106 3.877411 4.833983 2.154938 11 C 2.421329 3.398005 1.381884 2.151680 2.119812 12 H 2.761894 3.848139 2.167808 3.111906 2.369024 13 H 3.408567 4.283583 2.153063 2.476290 2.577296 14 C 1.381973 2.151722 2.421445 3.398125 2.898428 15 H 2.167867 3.111957 2.761983 3.848212 2.916803 16 H 2.153150 2.476331 3.408695 4.283731 3.680446 6 7 8 9 10 6 H 0.000000 7 H 1.858166 0.000000 8 C 2.155036 2.154760 0.000000 9 H 3.101162 2.482827 1.099620 0.000000 10 H 2.482758 3.101102 1.100217 1.858154 0.000000 11 C 2.391311 2.402415 2.899346 3.577233 3.570038 12 H 2.315723 3.042162 2.917517 3.802791 3.251310 13 H 2.603254 2.548478 3.681452 4.347653 4.380157 14 C 3.568607 3.576643 2.118696 2.402017 2.390495 15 H 3.249845 3.802228 2.368684 3.042444 2.315879 16 H 4.378604 4.347146 2.575972 2.548036 2.601762 11 12 13 14 15 11 C 0.000000 12 H 1.100729 0.000000 13 H 1.098880 1.852420 0.000000 14 C 2.828970 2.672166 3.917047 0.000000 15 H 2.672203 2.095783 3.728784 1.100781 0.000000 16 H 3.917086 3.728748 4.996831 1.098872 1.852398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.252708 0.702753 -0.286492 2 1 0 -1.838554 1.228658 -1.057387 3 6 0 -1.257560 -0.694704 -0.286614 4 1 0 -1.847162 -1.216397 -1.057500 5 6 0 1.453933 -0.695891 -0.251963 6 1 0 1.996867 -1.247411 0.530008 7 1 0 1.297140 -1.245536 -1.191376 8 6 0 1.458021 0.687047 -0.252104 9 1 0 1.304664 1.237280 -1.191727 10 1 0 2.004846 1.235334 0.529459 11 6 0 -0.388603 -1.413490 0.512050 12 1 0 -0.093009 -1.048022 1.507370 13 1 0 -0.280818 -2.497757 0.369628 14 6 0 -0.378792 1.415462 0.512360 15 1 0 -0.085882 1.047749 1.507704 16 1 0 -0.263833 2.499045 0.370404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757890 3.8583666 2.4538817 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36479 -1.17074 -1.10547 -0.89143 -0.80928 Alpha occ. eigenvalues -- -0.68411 -0.61837 -0.58398 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46887 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16358 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165027 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212213 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895390 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212082 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892026 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890075 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897618 0.000000 0.000000 0.000000 14 C 0.000000 4.169011 0.000000 0.000000 15 H 0.000000 0.000000 0.890099 0.000000 16 H 0.000000 0.000000 0.000000 0.897625 Mulliken atomic charges: 1 1 C -0.165147 2 H 0.121437 3 C -0.165027 4 H 0.121439 5 C -0.212213 6 H 0.104610 7 H 0.107999 8 C -0.212082 9 H 0.107974 10 H 0.104608 11 C -0.169170 12 H 0.109925 13 H 0.102382 14 C -0.169011 15 H 0.109901 16 H 0.102375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043709 2 H 0.000000 3 C -0.043588 4 H 0.000000 5 C 0.000396 6 H 0.000000 7 H 0.000000 8 C 0.000500 9 H 0.000000 10 H 0.000000 11 C 0.043137 12 H 0.000000 13 H 0.000000 14 C 0.043265 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||# opt=(calcfc,ts ,noeigen) freq am1 geom=connectivity||cycloadd_1_TSOpt(method1)||0,1|C ,-2.4851315635,0.7236253175,0.949118603|H,-3.542936271,0.6771918888,1. 2540164557|C,-1.7131587145,1.801551775,1.3907549709|H,-2.1922917002,2. 5632595227,2.0265945584|C,0.1575973533,0.0712363571,2.3179412507|H,1.2 055296222,0.1650124293,1.9962672877|H,-0.0900493794,0.57445693,3.26378 91315|C,-0.6069663345,-0.9950411539,1.8808709221|H,-1.4626054793,-1.33 9971367,2.4792602219|H,-0.1667699048,-1.7496562847,1.2120955498|C,-0.3 41627325,1.8160816596,1.222545738|H,0.1296028408,1.367028898,0.3349097 319|H,0.2661104639,2.5781958891,1.7298653271|C,-1.9043528063,-0.366018 4679,0.32845574|H,-1.0281571909,-0.2494423907,-0.3276005041|H,-2.49427 17507,-1.2758409528,0.1503037553||Version=IA32W-G03RevE.01|State=1-A|H F=0.111629|RMSD=0.000e+000|RMSF=2.423e-005|Thermal=0.|Dipole=0.1706429 ,-0.1358089,0.0322894|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:32:09 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------------- cycloadd_1_TSOpt(method1) ------------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt(method1).chk Charge = 0 Multiplicity = 1 C,0,-2.4851315635,0.7236253175,0.949118603 H,0,-3.542936271,0.6771918888,1.2540164557 C,0,-1.7131587145,1.801551775,1.3907549709 H,0,-2.1922917002,2.5632595227,2.0265945584 C,0,0.1575973533,0.0712363571,2.3179412507 H,0,1.2055296222,0.1650124293,1.9962672877 H,0,-0.0900493794,0.57445693,3.2637891315 C,0,-0.6069663345,-0.9950411539,1.8808709221 H,0,-1.4626054793,-1.339971367,2.4792602219 H,0,-0.1667699048,-1.7496562847,1.2120955498 C,0,-0.341627325,1.8160816596,1.222545738 H,0,0.1296028408,1.367028898,0.3349097319 H,0,0.2661104639,2.5781958891,1.7298653271 C,0,-1.9043528063,-0.3660184679,0.32845574 H,0,-1.0281571909,-0.2494423907,-0.3276005041 H,0,-2.4942717507,-1.2758409528,0.1503037553 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.382 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1018 calculate D2E/DX2 analytically ! ! R5 R(3,11) 1.3819 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1002 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0996 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3829 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.1198 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.369 calculate D2E/DX2 analytically ! ! R11 R(5,13) 2.5773 calculate D2E/DX2 analytically ! ! R12 R(5,14) 2.8984 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.3913 calculate D2E/DX2 analytically ! ! R14 R(7,11) 2.4024 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.0996 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.1002 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.1187 calculate D2E/DX2 analytically ! ! R18 R(8,15) 2.3687 calculate D2E/DX2 analytically ! ! R19 R(8,16) 2.576 calculate D2E/DX2 analytically ! ! R20 R(9,14) 2.402 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.1007 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3844 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.637 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 121.1956 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3846 calculate D2E/DX2 analytically ! ! A5 A(1,3,11) 121.1923 calculate D2E/DX2 analytically ! ! A6 A(4,3,11) 119.641 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.277 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.9936 calculate D2E/DX2 analytically ! ! A9 A(7,5,8) 120.0117 calculate D2E/DX2 analytically ! ! A10 A(5,8,9) 120.0038 calculate D2E/DX2 analytically ! ! A11 A(5,8,10) 119.9827 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 115.2749 calculate D2E/DX2 analytically ! ! A13 A(3,11,12) 121.2498 calculate D2E/DX2 analytically ! ! A14 A(3,11,13) 120.0003 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 114.7376 calculate D2E/DX2 analytically ! ! A16 A(1,14,15) 121.2436 calculate D2E/DX2 analytically ! ! A17 A(1,14,16) 120.0016 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 114.7319 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0091 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,11) 169.8242 calculate D2E/DX2 analytically ! ! D3 D(14,1,3,4) -169.836 calculate D2E/DX2 analytically ! ! D4 D(14,1,3,11) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 155.6575 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,16) -0.5954 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,15) -34.6411 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,16) 169.1061 calculate D2E/DX2 analytically ! ! D9 D(1,3,11,12) 34.6368 calculate D2E/DX2 analytically ! ! D10 D(1,3,11,13) -169.0791 calculate D2E/DX2 analytically ! ! D11 D(4,3,11,12) -155.6556 calculate D2E/DX2 analytically ! ! D12 D(4,3,11,13) 0.6286 calculate D2E/DX2 analytically ! ! D13 D(6,5,8,9) 154.5115 calculate D2E/DX2 analytically ! ! D14 D(6,5,8,10) 0.0417 calculate D2E/DX2 analytically ! ! D15 D(7,5,8,9) -0.0119 calculate D2E/DX2 analytically ! ! D16 D(7,5,8,10) -154.4817 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.485132 0.723625 0.949119 2 1 0 -3.542936 0.677192 1.254016 3 6 0 -1.713159 1.801552 1.390755 4 1 0 -2.192292 2.563260 2.026595 5 6 0 0.157597 0.071236 2.317941 6 1 0 1.205530 0.165012 1.996267 7 1 0 -0.090049 0.574457 3.263789 8 6 0 -0.606966 -0.995041 1.880871 9 1 0 -1.462605 -1.339971 2.479260 10 1 0 -0.166770 -1.749656 1.212096 11 6 0 -0.341627 1.816082 1.222546 12 1 0 0.129603 1.367029 0.334910 13 1 0 0.266110 2.578196 1.729865 14 6 0 -1.904353 -0.366018 0.328456 15 1 0 -1.028157 -0.249442 -0.327601 16 1 0 -2.494272 -1.275841 0.150304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101848 0.000000 3 C 1.397466 2.151969 0.000000 4 H 2.151967 2.445070 1.101843 0.000000 5 C 3.046851 3.897829 2.711714 3.437592 0.000000 6 H 3.876796 4.833342 3.400536 4.159050 1.100195 7 H 3.334122 3.996520 2.765593 3.147286 1.099631 8 C 2.710993 3.436456 3.047098 3.898204 1.382945 9 H 2.765018 3.146100 3.334185 3.996568 2.154667 10 H 3.400159 4.158106 3.877411 4.833983 2.154938 11 C 2.421329 3.398005 1.381884 2.151680 2.119812 12 H 2.761894 3.848139 2.167808 3.111906 2.369024 13 H 3.408567 4.283583 2.153063 2.476290 2.577296 14 C 1.381973 2.151722 2.421445 3.398125 2.898428 15 H 2.167867 3.111957 2.761983 3.848212 2.916803 16 H 2.153150 2.476331 3.408695 4.283731 3.680446 6 7 8 9 10 6 H 0.000000 7 H 1.858166 0.000000 8 C 2.155036 2.154760 0.000000 9 H 3.101162 2.482827 1.099620 0.000000 10 H 2.482758 3.101102 1.100217 1.858154 0.000000 11 C 2.391311 2.402415 2.899346 3.577233 3.570038 12 H 2.315723 3.042162 2.917517 3.802791 3.251310 13 H 2.603254 2.548478 3.681452 4.347653 4.380157 14 C 3.568607 3.576643 2.118696 2.402017 2.390495 15 H 3.249845 3.802228 2.368684 3.042444 2.315879 16 H 4.378604 4.347146 2.575972 2.548036 2.601762 11 12 13 14 15 11 C 0.000000 12 H 1.100729 0.000000 13 H 1.098880 1.852420 0.000000 14 C 2.828970 2.672166 3.917047 0.000000 15 H 2.672203 2.095783 3.728784 1.100781 0.000000 16 H 3.917086 3.728748 4.996831 1.098872 1.852398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 -1.252708 0.702753 -0.286492 2 1 0 -1.838554 1.228658 -1.057387 3 6 0 -1.257560 -0.694704 -0.286614 4 1 0 -1.847162 -1.216397 -1.057500 5 6 0 1.453933 -0.695891 -0.251963 6 1 0 1.996867 -1.247411 0.530008 7 1 0 1.297140 -1.245536 -1.191376 8 6 0 1.458021 0.687047 -0.252104 9 1 0 1.304664 1.237280 -1.191727 10 1 0 2.004846 1.235334 0.529459 11 6 0 -0.388603 -1.413490 0.512050 12 1 0 -0.093009 -1.048022 1.507370 13 1 0 -0.280818 -2.497757 0.369628 14 6 0 -0.378792 1.415462 0.512360 15 1 0 -0.085882 1.047749 1.507704 16 1 0 -0.263833 2.499045 0.370404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3757890 3.8583666 2.4538817 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9990064489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: D:\Yr 3 labs\Computational Lab\Phy Comp Lab\Part_2\cycloadd_1_TSOpt(method1).chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 17 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= 0.694D+00 DiagD=T ESCF= 8.788051 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427507 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070870 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025941 Diff=-0.449D-01 RMSDP= 0.248D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037712 Diff= 0.118D-01 RMSDP= 0.135D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037604 Diff=-0.108D-03 RMSDP= 0.156D-03. It= 7 PL= 0.592D-04 DiagD=F ESCF= 3.037508 Diff=-0.962D-04 RMSDP= 0.436D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037534 Diff= 0.255D-04 RMSDP= 0.330D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037528 Diff=-0.537D-05 RMSDP= 0.633D-04. It= 10 PL= 0.646D-04 DiagD=F ESCF= 3.037523 Diff=-0.522D-05 RMSDP= 0.418D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037533 Diff= 0.950D-05 RMSDP= 0.315D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037528 Diff=-0.489D-05 RMSDP= 0.667D-04. 3-point extrapolation. It= 13 PL= 0.266D-05 DiagD=F ESCF= 3.037514 Diff=-0.139D-04 RMSDP= 0.757D-05. It= 14 PL= 0.197D-05 DiagD=F ESCF= 3.037522 Diff= 0.873D-05 RMSDP= 0.554D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037521 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.688D-06 DiagD=F ESCF= 3.037521 Diff=-0.441D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.457D-06 DiagD=F ESCF= 3.037521 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.422D-06 DiagD=F ESCF= 3.037521 Diff= 0.152D-07 RMSDP= 0.686D-06. It= 19 PL= 0.215D-06 DiagD=F ESCF= 3.037521 Diff=-0.235D-07 RMSDP= 0.520D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037521 Diff=-0.135D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.120D-06 DiagD=F ESCF= 3.037521 Diff=-0.759D-09 RMSDP= 0.117D-05. It= 22 PL= 0.527D-06 DiagD=F ESCF= 3.037521 Diff=-0.251D-09 RMSDP= 0.443D-06. It= 23 PL= 0.131D-06 DiagD=F ESCF= 3.037521 Diff= 0.513D-09 RMSDP= 0.334D-06. It= 24 PL= 0.103D-06 DiagD=F ESCF= 3.037521 Diff=-0.558D-09 RMSDP= 0.913D-06. It= 25 PL= 0.425D-07 DiagD=F ESCF= 3.037521 Diff=-0.243D-08 RMSDP= 0.332D-07. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 15 J= 13 Difference= 6.8374360717D-05 Max difference between analytic and numerical forces: I= 23 Difference= 9.1449048993D-05 Energy= 0.111629030868 NIter= 26. Dipole moment= 0.214805 -0.000464 0.049643 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36479 -1.17074 -1.10547 -0.89143 -0.80928 Alpha occ. eigenvalues -- -0.68411 -0.61837 -0.58398 -0.53127 -0.51039 Alpha occ. eigenvalues -- -0.49733 -0.46887 -0.45568 -0.43860 -0.42473 Alpha occ. eigenvalues -- -0.32501 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16102 0.16358 0.16856 0.16978 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19151 0.20523 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165147 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878563 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165027 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878561 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212213 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895390 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.892001 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.212082 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.892026 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169170 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890075 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897618 0.000000 0.000000 0.000000 14 C 0.000000 4.169011 0.000000 0.000000 15 H 0.000000 0.000000 0.890099 0.000000 16 H 0.000000 0.000000 0.000000 0.897625 Mulliken atomic charges: 1 1 C -0.165147 2 H 0.121437 3 C -0.165027 4 H 0.121439 5 C -0.212213 6 H 0.104610 7 H 0.107999 8 C -0.212082 9 H 0.107974 10 H 0.104608 11 C -0.169170 12 H 0.109925 13 H 0.102382 14 C -0.169011 15 H 0.109901 16 H 0.102375 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043709 2 H 0.000000 3 C -0.043588 4 H 0.000000 5 C 0.000396 6 H 0.000000 7 H 0.000000 8 C 0.000500 9 H 0.000000 10 H 0.000000 11 C 0.043137 12 H 0.000000 13 H 0.000000 14 C 0.043265 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.169126 2 H 0.101511 3 C -0.168728 4 H 0.101513 5 C -0.129086 6 H 0.064600 7 H 0.052450 8 C -0.129034 9 H 0.052412 10 H 0.064614 11 C -0.032891 12 H 0.044923 13 H 0.067299 14 C -0.032578 15 H 0.044886 16 H 0.067318 Sum of APT charges= 0.00008 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067615 2 H 0.000000 3 C -0.067215 4 H 0.000000 5 C -0.012036 6 H 0.000000 7 H 0.000000 8 C -0.012008 9 H 0.000000 10 H 0.000000 11 C 0.079331 12 H 0.000000 13 H 0.000000 14 C 0.079627 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00008 Full mass-weighted force constant matrix: Low frequencies --- -955.8009 -4.6136 -1.5206 -0.3271 0.0445 0.3673 Low frequencies --- 4.6166 146.9132 246.6954 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3309270 1.4119252 1.2373808 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -955.8009 146.9127 246.6954 Red. masses -- 6.2247 1.9521 4.8563 Frc consts -- 3.3505 0.0248 0.1741 IR Inten -- 5.6260 0.2705 0.3419 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 0.04 0.00 0.02 0.05 0.12 -0.08 -0.05 2 1 0.12 -0.05 -0.13 -0.02 0.09 0.11 0.22 -0.04 -0.09 3 6 0.03 -0.09 0.04 0.00 0.02 -0.05 -0.12 -0.08 0.05 4 1 0.12 0.05 -0.13 0.02 0.08 -0.11 -0.22 -0.03 0.09 5 6 0.29 0.13 -0.12 0.06 0.02 0.17 -0.02 0.23 -0.03 6 1 -0.21 -0.06 0.09 0.02 0.26 0.37 -0.14 0.15 -0.03 7 1 -0.22 -0.06 0.09 0.21 -0.23 0.29 -0.19 0.27 -0.02 8 6 0.29 -0.13 -0.12 -0.06 0.02 -0.17 0.03 0.23 0.03 9 1 -0.22 0.06 0.09 -0.22 -0.23 -0.29 0.20 0.27 0.02 10 1 -0.21 0.06 0.09 -0.02 0.26 -0.37 0.14 0.15 0.03 11 6 -0.31 -0.09 0.08 -0.05 -0.04 -0.06 -0.25 -0.16 0.09 12 1 0.27 0.08 -0.16 -0.11 -0.12 -0.02 -0.07 -0.14 0.02 13 1 -0.08 -0.05 0.05 -0.04 -0.03 -0.14 -0.25 -0.15 0.06 14 6 -0.31 0.09 0.08 0.05 -0.04 0.06 0.25 -0.16 -0.09 15 1 0.27 -0.08 -0.16 0.10 -0.12 0.02 0.07 -0.14 -0.02 16 1 -0.08 0.05 0.05 0.04 -0.03 0.14 0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3253 389.3160 422.0313 Red. masses -- 2.8207 2.8243 2.0636 Frc consts -- 0.1233 0.2522 0.2166 IR Inten -- 0.4642 0.0430 2.5018 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 -0.03 0.12 2 1 0.38 0.02 -0.23 -0.11 0.12 0.04 -0.39 0.01 0.35 3 6 0.17 0.00 -0.09 -0.10 0.00 -0.06 0.11 -0.03 -0.12 4 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 0.39 0.00 -0.35 5 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 0.02 0.02 6 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 -0.17 -0.04 0.02 7 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 -0.20 0.05 0.02 8 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 0.02 -0.02 9 1 -0.25 0.00 -0.06 0.05 0.01 0.00 0.20 0.05 -0.02 10 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 0.17 -0.04 -0.02 11 6 -0.03 0.03 0.16 0.01 0.24 0.05 -0.04 0.00 0.05 12 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 -0.28 0.02 0.12 13 1 -0.05 0.01 0.29 0.08 0.21 0.33 0.09 0.01 0.07 14 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 0.04 0.00 -0.05 15 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 0.28 0.02 -0.12 16 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 -0.08 0.01 -0.07 7 8 9 A A A Frequencies -- 505.9619 629.5397 685.2595 Red. masses -- 3.5547 2.0822 1.0991 Frc consts -- 0.5362 0.4862 0.3041 IR Inten -- 0.8555 0.5528 1.3002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 2 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 3 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 4 1 0.25 0.06 -0.25 0.24 0.02 0.06 0.03 0.00 0.00 5 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 6 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.12 0.29 7 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 8 6 -0.26 -0.03 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 9 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 10 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 11 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 12 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 13 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 14 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 15 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 16 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 10 11 12 A A A Frequencies -- 729.2357 816.7531 876.0613 Red. masses -- 1.1442 1.2531 1.0229 Frc consts -- 0.3585 0.4925 0.4625 IR Inten -- 20.2969 0.3721 0.3642 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.04 -0.07 0.02 0.03 -0.01 0.00 0.00 2 1 -0.31 0.03 0.26 0.04 0.01 -0.07 0.03 0.00 -0.03 3 6 0.05 0.00 -0.04 0.07 0.02 -0.02 -0.01 0.00 0.00 4 1 -0.31 -0.03 0.26 -0.04 0.01 0.07 0.03 0.00 -0.03 5 6 -0.02 0.00 0.02 -0.04 0.01 0.02 -0.01 0.00 -0.02 6 1 0.00 0.02 0.02 -0.04 0.03 0.04 0.23 0.42 0.13 7 1 0.01 -0.01 0.02 -0.04 -0.02 0.04 -0.09 -0.42 0.26 8 6 -0.02 0.00 0.02 0.04 0.01 -0.02 -0.01 0.00 -0.02 9 1 0.01 0.01 0.02 0.04 -0.02 -0.03 -0.09 0.42 0.26 10 1 0.00 -0.02 0.02 0.04 0.03 -0.04 0.23 -0.42 0.13 11 6 0.00 -0.03 -0.02 0.02 -0.04 -0.03 0.00 0.00 0.00 12 1 0.25 0.14 -0.15 0.36 0.12 -0.18 0.04 -0.01 -0.01 13 1 -0.35 -0.11 0.30 -0.44 -0.12 0.30 0.01 0.00 -0.02 14 6 0.00 0.03 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 15 1 0.25 -0.14 -0.15 -0.36 0.12 0.18 0.04 0.01 -0.01 16 1 -0.35 0.11 0.30 0.44 -0.13 -0.30 0.01 0.00 -0.02 13 14 15 A A A Frequencies -- 916.0888 923.0069 938.2818 Red. masses -- 1.2167 1.1507 1.0718 Frc consts -- 0.6016 0.5776 0.5559 IR Inten -- 2.4904 29.0327 0.9524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.05 0.01 -0.05 -0.01 0.00 -0.01 2 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 -0.01 -0.02 -0.03 3 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 0.01 0.00 0.01 4 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 0.01 -0.02 0.03 5 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.02 0.00 -0.05 6 1 -0.28 -0.05 0.13 -0.09 0.01 0.05 -0.42 -0.02 0.22 7 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 0.49 0.03 -0.14 8 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.02 0.00 0.05 9 1 -0.27 0.00 0.09 -0.09 0.04 0.03 -0.49 0.04 0.14 10 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 0.42 -0.03 -0.22 11 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 0.01 12 1 0.34 0.20 -0.20 -0.24 0.00 0.09 -0.05 0.00 0.02 13 1 0.32 0.04 -0.02 0.37 0.05 -0.13 -0.01 -0.01 0.03 14 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 -0.01 15 1 0.34 -0.20 -0.20 -0.24 0.01 0.09 0.06 0.00 -0.03 16 1 0.31 -0.05 -0.02 0.37 -0.05 -0.13 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 984.0556 992.4703 1046.2919 Red. masses -- 1.4587 1.2843 1.0832 Frc consts -- 0.8322 0.7453 0.6987 IR Inten -- 4.6643 2.4682 1.3752 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 2 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 3 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 4 1 0.49 0.04 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 6 1 0.01 0.02 0.00 0.12 0.03 -0.06 0.32 0.06 -0.17 7 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.27 0.12 -0.11 8 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.03 9 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 10 1 -0.01 0.02 0.00 0.12 -0.03 -0.06 -0.32 0.07 0.17 11 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 12 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.09 0.15 13 1 -0.15 -0.02 0.06 0.26 -0.11 0.42 -0.27 -0.06 0.16 14 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 15 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 16 1 0.15 -0.02 -0.06 0.27 0.11 0.42 0.27 -0.06 -0.16 19 20 21 A A A Frequencies -- 1088.4910 1100.5183 1101.1067 Red. masses -- 1.5752 1.2189 1.3449 Frc consts -- 1.0996 0.8698 0.9607 IR Inten -- 0.1055 32.2750 2.9793 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.08 -0.01 0.02 -0.03 0.02 -0.03 0.01 2 1 0.01 -0.21 -0.02 -0.01 0.08 0.02 0.00 -0.12 -0.03 3 6 -0.02 -0.06 -0.08 0.00 0.00 -0.02 -0.02 -0.04 -0.02 4 1 -0.01 -0.21 0.02 -0.01 -0.01 0.00 0.00 -0.15 0.04 5 6 -0.04 -0.01 0.01 -0.06 -0.01 0.03 0.06 0.01 -0.02 6 1 0.12 0.04 -0.06 0.37 0.11 -0.18 -0.17 -0.07 0.08 7 1 0.20 0.01 -0.04 0.42 0.11 -0.13 -0.18 -0.01 0.04 8 6 0.04 -0.01 -0.01 -0.02 0.00 0.01 -0.09 0.02 0.03 9 1 -0.19 0.01 0.04 0.26 -0.09 -0.09 0.40 -0.07 -0.11 10 1 -0.12 0.04 0.06 0.22 -0.06 -0.11 0.36 -0.12 -0.17 11 6 -0.04 0.09 0.05 -0.07 -0.03 0.05 0.03 0.05 -0.01 12 1 0.37 -0.23 0.02 0.39 0.10 -0.14 -0.13 -0.16 0.11 13 1 -0.21 0.11 -0.36 0.36 0.04 -0.11 -0.28 0.01 -0.05 14 6 0.04 0.09 -0.05 -0.04 0.00 0.04 -0.07 0.06 0.04 15 1 -0.36 -0.22 -0.02 0.26 0.00 -0.06 0.33 -0.19 -0.17 16 1 0.21 0.11 0.36 0.15 -0.04 -0.13 0.44 -0.01 -0.03 22 23 24 A A A Frequencies -- 1170.4265 1208.2345 1267.8845 Red. masses -- 1.4782 1.1969 1.1692 Frc consts -- 1.1931 1.0295 1.1074 IR Inten -- 0.0807 0.2395 0.4066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 -0.03 0.01 -0.04 0.02 2 1 -0.01 0.00 0.00 0.22 0.62 0.16 0.27 0.56 0.22 3 6 0.00 0.00 0.00 -0.05 -0.05 -0.03 -0.01 -0.04 -0.02 4 1 0.01 0.00 0.00 0.22 -0.62 0.16 -0.26 0.56 -0.22 5 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 1 -0.13 -0.47 -0.10 -0.04 -0.01 0.02 -0.05 -0.02 0.02 7 1 0.03 0.45 -0.15 -0.03 -0.01 0.01 -0.01 0.00 0.00 8 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 9 1 -0.03 0.45 0.15 -0.03 0.01 0.01 0.01 0.00 0.00 10 1 0.12 -0.47 0.10 -0.04 0.01 0.02 0.05 -0.02 -0.02 11 6 -0.01 0.00 0.00 0.02 -0.05 0.01 0.05 0.00 0.06 12 1 0.07 0.03 -0.03 0.01 -0.10 0.03 0.12 -0.18 0.10 13 1 0.01 0.00 -0.02 0.04 -0.06 0.11 0.00 -0.01 0.05 14 6 0.01 0.00 0.00 0.02 0.05 0.01 -0.05 0.00 -0.06 15 1 -0.07 0.03 0.03 0.01 0.10 0.03 -0.12 -0.17 -0.10 16 1 -0.01 0.00 0.02 0.04 0.06 0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.5242 1370.6633 1393.0678 Red. masses -- 1.1966 1.2485 1.1028 Frc consts -- 1.2916 1.3820 1.2609 IR Inten -- 0.0222 0.4050 0.7612 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.04 0.05 -0.05 0.05 0.03 0.03 0.03 2 1 0.09 0.13 0.10 0.14 0.18 0.13 -0.03 -0.12 -0.03 3 6 0.04 0.02 0.04 0.05 0.05 0.05 -0.02 0.03 -0.03 4 1 0.09 -0.13 0.10 0.14 -0.18 0.13 0.03 -0.12 0.03 5 6 -0.01 0.06 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 6 1 0.08 0.39 0.16 0.02 -0.25 -0.17 -0.02 -0.18 -0.13 7 1 -0.07 0.38 -0.17 0.11 -0.26 0.12 0.07 -0.17 0.10 8 6 -0.01 -0.06 0.00 -0.01 0.02 0.01 0.00 0.03 0.00 9 1 -0.07 -0.38 -0.17 0.11 0.26 0.12 -0.07 -0.17 -0.10 10 1 0.08 -0.39 0.16 0.02 0.26 -0.17 0.02 -0.18 0.13 11 6 -0.02 0.02 -0.04 -0.04 0.00 -0.04 -0.02 0.02 -0.03 12 1 -0.16 0.19 -0.06 -0.15 0.36 -0.14 0.13 -0.39 0.09 13 1 -0.10 0.03 -0.11 -0.08 0.04 -0.22 0.21 -0.03 0.40 14 6 -0.02 -0.02 -0.04 -0.04 0.00 -0.04 0.02 0.02 0.03 15 1 -0.16 -0.19 -0.06 -0.15 -0.36 -0.14 -0.13 -0.39 -0.09 16 1 -0.10 -0.03 -0.11 -0.08 -0.04 -0.22 -0.21 -0.02 -0.40 28 29 30 A A A Frequencies -- 1395.4517 1483.9759 1540.6516 Red. masses -- 1.1155 1.8373 3.8001 Frc consts -- 1.2799 2.3839 5.3143 IR Inten -- 0.2635 0.9748 3.6618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.02 -0.06 0.07 -0.05 0.01 0.20 0.01 2 1 -0.02 -0.07 -0.02 -0.09 -0.07 -0.12 -0.12 -0.05 -0.06 3 6 -0.01 0.02 -0.02 -0.06 -0.07 -0.05 0.01 -0.20 0.01 4 1 0.02 -0.07 0.02 -0.09 0.07 -0.12 -0.12 0.05 -0.06 5 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 -0.06 0.28 0.02 6 1 0.03 0.35 0.26 -0.05 0.04 0.10 0.08 -0.11 -0.33 7 1 -0.16 0.37 -0.21 -0.08 0.04 -0.04 0.28 -0.12 0.18 8 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 -0.06 -0.28 0.02 9 1 0.16 0.37 0.21 -0.08 -0.04 -0.04 0.28 0.12 0.18 10 1 -0.03 0.35 -0.26 -0.05 -0.04 0.10 0.08 0.11 -0.33 11 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 0.06 0.03 -0.01 12 1 0.08 -0.19 0.04 -0.02 0.42 -0.07 -0.19 -0.02 0.08 13 1 0.11 -0.01 0.19 -0.20 -0.03 -0.43 -0.21 0.00 -0.09 14 6 0.01 0.01 0.01 0.08 0.08 0.11 0.06 -0.04 -0.01 15 1 -0.08 -0.19 -0.04 -0.03 -0.42 -0.07 -0.19 0.02 0.08 16 1 -0.11 -0.01 -0.19 -0.20 0.03 -0.43 -0.22 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.4517 1720.4707 3144.4326 Red. masses -- 6.6513 8.8720 1.0978 Frc consts -- 11.1853 15.4727 6.3955 IR Inten -- 3.8783 0.0627 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 0.22 0.13 0.43 0.12 0.00 0.00 0.00 2 1 -0.05 -0.36 0.01 -0.07 0.00 0.01 -0.05 0.04 -0.06 3 6 -0.23 0.21 -0.22 0.13 -0.43 0.12 0.00 0.00 0.00 4 1 0.05 -0.36 -0.01 -0.07 0.01 0.01 0.05 0.04 0.06 5 6 0.01 0.01 -0.01 -0.02 -0.31 0.01 -0.02 0.00 -0.06 6 1 -0.05 -0.02 0.02 0.13 0.03 0.14 0.24 -0.26 0.34 7 1 -0.01 -0.01 0.01 -0.03 0.03 -0.18 0.06 0.24 0.38 8 6 -0.01 0.01 0.01 -0.02 0.31 0.01 0.02 0.00 0.06 9 1 0.01 -0.01 -0.01 -0.03 -0.03 -0.18 -0.06 0.24 -0.38 10 1 0.05 -0.03 -0.02 0.13 -0.03 0.14 -0.25 -0.26 -0.35 11 6 0.19 -0.19 0.20 -0.09 0.15 -0.12 0.00 0.01 0.01 12 1 0.07 0.21 0.09 -0.12 -0.18 0.01 -0.05 -0.06 -0.16 13 1 -0.04 -0.16 -0.16 -0.08 0.10 -0.03 0.01 -0.08 -0.01 14 6 -0.20 -0.19 -0.20 -0.09 -0.15 -0.12 0.00 0.01 -0.01 15 1 -0.06 0.21 -0.09 -0.12 0.17 0.01 0.05 -0.06 0.17 16 1 0.04 -0.16 0.16 -0.08 -0.10 -0.03 -0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.1142 3150.5304 3173.9690 Red. masses -- 1.0936 1.0912 1.1085 Frc consts -- 6.3900 6.3813 6.5793 IR Inten -- 3.0346 0.8515 7.6209 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 2 1 -0.15 0.14 -0.20 -0.18 0.16 -0.23 0.04 -0.03 0.05 3 6 0.01 0.01 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 4 1 -0.13 -0.12 -0.17 0.20 0.18 0.26 0.03 0.03 0.04 5 6 0.00 0.00 0.01 0.01 0.00 0.02 0.03 -0.01 0.06 6 1 -0.03 0.03 -0.05 -0.08 0.08 -0.11 -0.28 0.30 -0.40 7 1 -0.01 -0.02 -0.03 -0.02 -0.07 -0.12 -0.05 -0.22 -0.33 8 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 0.06 9 1 0.00 0.01 -0.01 0.02 -0.08 0.12 -0.05 0.21 -0.32 10 1 -0.02 -0.02 -0.03 0.08 0.08 0.11 -0.29 -0.30 -0.40 11 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 12 1 0.15 0.17 0.49 -0.15 -0.17 -0.49 0.00 0.00 -0.02 13 1 -0.04 0.28 0.02 0.04 -0.30 -0.02 0.01 -0.05 -0.01 14 6 -0.01 0.04 -0.05 -0.01 0.03 -0.03 0.00 0.00 0.00 15 1 0.17 -0.19 0.55 0.13 -0.14 0.42 0.00 0.00 -0.01 16 1 -0.04 -0.32 0.02 -0.03 -0.25 0.02 0.01 0.05 -0.01 37 38 39 A A A Frequencies -- 3174.3141 3183.1243 3187.0808 Red. masses -- 1.0853 1.0859 1.0507 Frc consts -- 6.4429 6.4829 6.2883 IR Inten -- 12.2394 42.1314 18.3228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 2 1 0.33 -0.29 0.42 0.35 -0.31 0.45 0.04 -0.04 0.05 3 6 0.03 0.02 0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 4 1 -0.33 -0.28 -0.42 0.35 0.31 0.45 0.04 0.04 0.05 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 -0.02 6 1 0.00 0.00 0.00 0.05 -0.05 0.07 -0.19 0.18 -0.29 7 1 0.00 -0.01 -0.02 -0.01 -0.02 -0.04 0.09 0.28 0.49 8 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 -0.02 9 1 0.00 -0.02 0.03 -0.01 0.02 -0.04 0.09 -0.28 0.49 10 1 0.01 0.01 0.01 0.05 0.05 0.07 -0.19 -0.18 -0.29 11 6 0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 12 1 -0.08 -0.08 -0.26 0.07 0.07 0.22 0.02 0.02 0.06 13 1 0.03 -0.21 -0.02 -0.01 0.10 0.00 0.01 -0.07 -0.01 14 6 -0.01 0.02 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 15 1 0.08 -0.09 0.26 0.07 -0.07 0.22 0.02 -0.02 0.06 16 1 -0.03 -0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9426 3198.0153 3198.5432 Red. masses -- 1.0515 1.0549 1.0507 Frc consts -- 6.3279 6.3568 6.3336 IR Inten -- 1.2668 4.4495 41.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.01 0.01 -0.02 0.02 -0.02 0.03 -0.02 0.02 -0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.01 0.02 0.02 0.02 0.03 0.02 0.02 0.03 5 6 0.01 -0.03 -0.01 0.00 -0.01 0.00 -0.01 0.03 0.00 6 1 -0.15 0.15 -0.23 -0.04 0.04 -0.05 0.18 -0.17 0.26 7 1 0.06 0.17 0.31 0.01 0.02 0.05 -0.06 -0.18 -0.33 8 6 -0.01 -0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 9 1 -0.06 0.18 -0.31 0.01 -0.03 0.05 0.06 -0.19 0.33 10 1 0.15 0.15 0.23 -0.04 -0.04 -0.06 -0.18 -0.17 -0.26 11 6 -0.01 0.03 -0.02 0.01 -0.04 0.02 -0.01 0.02 -0.01 12 1 0.07 0.10 0.24 -0.08 -0.12 -0.29 0.07 0.09 0.23 13 1 0.04 -0.44 -0.06 -0.06 0.60 0.09 0.04 -0.40 -0.06 14 6 0.01 0.03 0.02 0.01 0.04 0.02 0.01 0.02 0.01 15 1 -0.07 0.10 -0.24 -0.08 0.13 -0.29 -0.06 0.09 -0.22 16 1 -0.05 -0.44 0.06 -0.07 -0.61 0.09 -0.04 -0.39 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.43790 467.74746 735.46383 X 0.99964 0.00140 0.02693 Y -0.00140 1.00000 -0.00010 Z -0.02693 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21000 0.18517 0.11777 Rotational constants (GHZ): 4.37579 3.85837 2.45388 1 imaginary frequencies ignored. Zero-point vibrational energy 371795.0 (Joules/Mol) 88.86114 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.37 354.94 391.81 560.14 607.21 (Kelvin) 727.97 905.77 985.93 1049.21 1175.12 1260.46 1318.05 1328.00 1349.98 1415.83 1427.94 1505.38 1566.09 1583.40 1584.25 1683.98 1738.38 1824.20 1947.42 1972.08 2004.31 2007.74 2135.11 2216.65 2430.74 2475.37 4524.13 4530.87 4532.91 4566.63 4567.12 4579.80 4585.49 4598.24 4601.23 4601.98 Zero-point correction= 0.141609 (Hartree/Particle) Thermal correction to Energy= 0.147788 Thermal correction to Enthalpy= 0.148732 Thermal correction to Gibbs Free Energy= 0.112347 Sum of electronic and zero-point Energies= 0.253238 Sum of electronic and thermal Energies= 0.259417 Sum of electronic and thermal Enthalpies= 0.260361 Sum of electronic and thermal Free Energies= 0.223976 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.738 23.890 76.579 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.961 17.928 10.996 Vibration 1 0.617 1.906 2.712 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.003 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.210899D-51 -51.675925 -118.988215 Total V=0 0.288183D+14 13.459668 30.992031 Vib (Bot) 0.535138D-64 -64.271534 -147.990677 Vib (Bot) 1 0.138142D+01 0.140325 0.323110 Vib (Bot) 2 0.792376D+00 -0.101069 -0.232719 Vib (Bot) 3 0.708827D+00 -0.149459 -0.344143 Vib (Bot) 4 0.461371D+00 -0.335950 -0.773554 Vib (Bot) 5 0.415411D+00 -0.381522 -0.878487 Vib (Bot) 6 0.323110D+00 -0.490649 -1.129762 Vib (V=0) 0.731238D+01 0.864059 1.989568 Vib (V=0) 1 0.196912D+01 0.294272 0.677587 Vib (V=0) 2 0.143694D+01 0.157439 0.362517 Vib (V=0) 3 0.136743D+01 0.135905 0.312934 Vib (V=0) 4 0.118034D+01 0.072007 0.165803 Vib (V=0) 5 0.115005D+01 0.060717 0.139806 Vib (V=0) 6 0.109532D+01 0.039539 0.091042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134838D+06 5.129812 11.811829 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031657 -0.000063107 -0.000013728 2 1 0.000001064 0.000005619 -0.000023241 3 6 0.000032300 -0.000048403 0.000012133 4 1 0.000002652 0.000007512 -0.000010840 5 6 -0.000005910 0.000041083 0.000001218 6 1 -0.000005884 0.000003963 -0.000005694 7 1 -0.000002094 -0.000002035 -0.000014263 8 6 0.000028641 -0.000009011 0.000012011 9 1 -0.000008553 -0.000001903 0.000003776 10 1 -0.000003042 -0.000001028 -0.000006162 11 6 -0.000037188 -0.000024084 -0.000006069 12 1 -0.000007206 -0.000017898 -0.000006241 13 1 -0.000005525 -0.000016918 0.000011034 14 6 -0.000001687 0.000107077 0.000018635 15 1 -0.000008088 0.000018077 0.000012812 16 1 -0.000011137 0.000001057 0.000014619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107077 RMS 0.000024249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000114654 RMS 0.000025154 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07847 0.00767 0.01266 0.01395 0.01797 Eigenvalues --- 0.01967 0.02308 0.02435 0.02535 0.02692 Eigenvalues --- 0.02842 0.02933 0.03354 0.04558 0.08860 Eigenvalues --- 0.08999 0.09819 0.09871 0.10015 0.10919 Eigenvalues --- 0.11314 0.12023 0.12119 0.13056 0.13456 Eigenvalues --- 0.17883 0.20357 0.30804 0.33497 0.34225 Eigenvalues --- 0.34568 0.34945 0.35177 0.35750 0.35866 Eigenvalues --- 0.36460 0.38194 0.38714 0.52807 0.67459 Eigenvalues --- 0.71725 0.746681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00128 0.12843 -0.12842 0.00153 -0.12921 R6 R7 R8 R9 R10 1 -0.00964 -0.00773 -0.16004 0.45535 0.05887 R11 R12 R13 R14 R15 1 0.22290 0.14534 0.08703 0.06932 -0.01030 R16 R17 R18 R19 R20 1 -0.00504 0.45451 0.04360 0.17589 0.08411 R21 R22 R23 R24 A1 1 -0.00862 -0.02414 -0.00762 -0.01802 -0.03771 A2 A3 A4 A5 A6 1 0.02000 0.01560 -0.03789 0.01321 0.02206 A7 A8 A9 A10 A11 1 -0.01577 0.06938 0.06475 0.07422 0.06128 A12 A13 A14 A15 A16 1 -0.01575 0.05003 0.06475 -0.00758 0.04909 A17 A18 D1 D2 D3 1 0.05375 -0.00863 0.00666 -0.00812 0.01833 D4 D5 D6 D7 D8 1 0.00355 0.17615 -0.08715 0.15856 -0.10473 D9 D10 D11 D12 D13 1 -0.16236 0.13822 -0.18332 0.11725 0.30426 D14 D15 D16 1 0.00310 0.00586 -0.29530 Angle between quadratic step and forces= 71.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00048236 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08219 -0.00001 0.00000 -0.00003 -0.00003 2.08216 R2 2.64083 -0.00005 0.00000 -0.00001 -0.00001 2.64081 R3 2.61155 -0.00011 0.00000 -0.00018 -0.00018 2.61137 R4 2.08218 0.00000 0.00000 -0.00002 -0.00002 2.08216 R5 2.61138 -0.00004 0.00000 -0.00001 -0.00001 2.61137 R6 2.07907 -0.00001 0.00000 0.00002 0.00002 2.07909 R7 2.07800 -0.00002 0.00000 -0.00002 -0.00002 2.07799 R8 2.61339 0.00000 0.00000 -0.00002 -0.00002 2.61337 R9 4.00586 -0.00001 0.00000 -0.00110 -0.00110 4.00476 R10 4.47681 0.00000 0.00000 -0.00048 -0.00048 4.47633 R11 4.87038 -0.00005 0.00000 -0.00167 -0.00167 4.86871 R12 5.47723 -0.00003 0.00000 0.00061 0.00061 5.47785 R13 4.51892 0.00000 0.00000 -0.00093 -0.00093 4.51800 R14 4.53991 0.00001 0.00000 -0.00041 -0.00041 4.53950 R15 2.07798 0.00001 0.00000 0.00000 0.00000 2.07799 R16 2.07911 0.00000 0.00000 -0.00002 -0.00002 2.07909 R17 4.00376 0.00005 0.00000 0.00101 0.00101 4.00476 R18 4.47616 -0.00001 0.00000 0.00016 0.00016 4.47633 R19 4.86788 -0.00001 0.00000 0.00083 0.00083 4.86871 R20 4.53915 0.00000 0.00000 0.00034 0.00034 4.53950 R21 2.08008 0.00001 0.00000 0.00005 0.00005 2.08012 R22 2.07658 0.00002 0.00000 -0.00001 -0.00001 2.07657 R23 2.08017 -0.00001 0.00000 -0.00005 -0.00005 2.08012 R24 2.07657 0.00001 0.00000 0.00000 0.00000 2.07657 A1 2.06620 0.00003 0.00000 0.00016 0.00016 2.06635 A2 2.08806 0.00002 0.00000 0.00013 0.00013 2.08819 A3 2.11526 -0.00006 0.00000 -0.00020 -0.00020 2.11506 A4 2.06620 0.00002 0.00000 0.00015 0.00015 2.06635 A5 2.11521 -0.00003 0.00000 -0.00015 -0.00015 2.11506 A6 2.08813 0.00001 0.00000 0.00006 0.00006 2.08819 A7 2.01196 0.00000 0.00000 0.00001 0.00001 2.01197 A8 2.09428 0.00000 0.00000 -0.00006 -0.00006 2.09422 A9 2.09460 0.00001 0.00000 -0.00006 -0.00006 2.09454 A10 2.09446 0.00000 0.00000 0.00008 0.00008 2.09454 A11 2.09409 0.00001 0.00000 0.00013 0.00013 2.09422 A12 2.01193 0.00000 0.00000 0.00005 0.00005 2.01197 A13 2.11621 -0.00001 0.00000 -0.00010 -0.00010 2.11610 A14 2.09440 -0.00001 0.00000 -0.00003 -0.00003 2.09437 A15 2.00255 0.00002 0.00000 0.00010 0.00010 2.00265 A16 2.11610 -0.00002 0.00000 0.00000 0.00000 2.11610 A17 2.09442 -0.00001 0.00000 -0.00005 -0.00005 2.09437 A18 2.00245 0.00003 0.00000 0.00020 0.00020 2.00265 D1 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D2 2.96399 0.00002 0.00000 0.00056 0.00056 2.96455 D3 -2.96420 -0.00002 0.00000 -0.00035 -0.00035 -2.96455 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 2.71674 -0.00002 0.00000 -0.00034 -0.00034 2.71639 D6 -0.01039 -0.00001 0.00000 -0.00082 -0.00082 -0.01121 D7 -0.60460 0.00000 0.00000 0.00018 0.00018 -0.60442 D8 2.95146 0.00001 0.00000 -0.00030 -0.00030 2.95116 D9 0.60453 -0.00002 0.00000 -0.00010 -0.00010 0.60442 D10 -2.95099 -0.00003 0.00000 -0.00017 -0.00017 -2.95116 D11 -2.71670 0.00001 0.00000 0.00031 0.00031 -2.71639 D12 0.01097 -0.00001 0.00000 0.00024 0.00024 0.01121 D13 2.69673 0.00001 0.00000 -0.00006 -0.00006 2.69667 D14 0.00073 0.00001 0.00000 -0.00073 -0.00073 0.00000 D15 -0.00021 -0.00001 0.00000 0.00021 0.00021 0.00000 D16 -2.69621 -0.00002 0.00000 -0.00046 -0.00046 -2.69667 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-9.774428D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,14) 1.382 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R5 R(3,11) 1.3819 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1002 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0996 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3829 -DE/DX = 0.0 ! ! R9 R(5,11) 2.1198 -DE/DX = 0.0 ! ! R10 R(5,12) 2.369 -DE/DX = 0.0 ! ! R11 R(5,13) 2.5773 -DE/DX = 0.0 ! ! R12 R(5,14) 2.8984 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3913 -DE/DX = 0.0 ! ! R14 R(7,11) 2.4024 -DE/DX = 0.0 ! ! R15 R(8,9) 1.0996 -DE/DX = 0.0 ! ! R16 R(8,10) 1.1002 -DE/DX = 0.0 ! ! R17 R(8,14) 2.1187 -DE/DX = 0.0001 ! ! R18 R(8,15) 2.3687 -DE/DX = 0.0 ! ! R19 R(8,16) 2.576 -DE/DX = 0.0 ! ! R20 R(9,14) 2.402 -DE/DX = 0.0 ! ! R21 R(11,12) 1.1007 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R23 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3844 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.637 -DE/DX = 0.0 ! ! A3 A(3,1,14) 121.1956 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 118.3846 -DE/DX = 0.0 ! ! A5 A(1,3,11) 121.1923 -DE/DX = 0.0 ! ! A6 A(4,3,11) 119.641 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.277 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.9936 -DE/DX = 0.0 ! ! A9 A(7,5,8) 120.0117 -DE/DX = 0.0 ! ! A10 A(5,8,9) 120.0038 -DE/DX = 0.0 ! ! A11 A(5,8,10) 119.9827 -DE/DX = 0.0 ! ! A12 A(9,8,10) 115.2749 -DE/DX = 0.0 ! ! A13 A(3,11,12) 121.2498 -DE/DX = 0.0 ! ! A14 A(3,11,13) 120.0003 -DE/DX = 0.0 ! ! A15 A(12,11,13) 114.7376 -DE/DX = 0.0 ! ! A16 A(1,14,15) 121.2436 -DE/DX = 0.0 ! ! A17 A(1,14,16) 120.0016 -DE/DX = 0.0 ! ! A18 A(15,14,16) 114.7319 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0091 -DE/DX = 0.0 ! ! D2 D(2,1,3,11) 169.8242 -DE/DX = 0.0 ! ! D3 D(14,1,3,4) -169.836 -DE/DX = 0.0 ! ! D4 D(14,1,3,11) -0.0026 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 155.6575 -DE/DX = 0.0 ! ! D6 D(2,1,14,16) -0.5954 -DE/DX = 0.0 ! ! D7 D(3,1,14,15) -34.6411 -DE/DX = 0.0 ! ! D8 D(3,1,14,16) 169.1061 -DE/DX = 0.0 ! ! D9 D(1,3,11,12) 34.6368 -DE/DX = 0.0 ! ! D10 D(1,3,11,13) -169.0791 -DE/DX = 0.0 ! ! D11 D(4,3,11,12) -155.6556 -DE/DX = 0.0 ! ! D12 D(4,3,11,13) 0.6286 -DE/DX = 0.0 ! ! D13 D(6,5,8,9) 154.5115 -DE/DX = 0.0 ! ! D14 D(6,5,8,10) 0.0417 -DE/DX = 0.0 ! ! D15 D(7,5,8,9) -0.0119 -DE/DX = 0.0 ! ! D16 D(7,5,8,10) -154.4817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RAM1|ZDO|C6H10|PCUSER|21-Mar-2011|0||#N Geom=AllChec k Guess=Read SCRF=Check GenChk RAM1/ZDO Freq||cycloadd_1_TSOpt(method1 )||0,1|C,-2.4851315635,0.7236253175,0.949118603|H,-3.542936271,0.67719 18888,1.2540164557|C,-1.7131587145,1.801551775,1.3907549709|H,-2.19229 17002,2.5632595227,2.0265945584|C,0.1575973533,0.0712363571,2.31794125 07|H,1.2055296222,0.1650124293,1.9962672877|H,-0.0900493794,0.57445693 ,3.2637891315|C,-0.6069663345,-0.9950411539,1.8808709221|H,-1.46260547 93,-1.339971367,2.4792602219|H,-0.1667699048,-1.7496562847,1.212095549 8|C,-0.341627325,1.8160816596,1.222545738|H,0.1296028408,1.367028898,0 .3349097319|H,0.2661104639,2.5781958891,1.7298653271|C,-1.9043528063,- 0.3660184679,0.32845574|H,-1.0281571909,-0.2494423907,-0.3276005041|H, 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon Mar 21 14:32:17 2011.