Entering Link 1 = C:\G03W\l1.exe PID= 1360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Dec-2010 ****************************************** %chk=DATS_2bl_bondderiv.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # opt=(ts,modredundant) ram1 geom=connectivity ---------------------------------------------- 1/5=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=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=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,14=-1,18=20/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------------------------------------ DA transition state optimisation Bond/Derivative ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 C 1 B2 2 A1 H 3 B3 1 A2 2 D1 0 C 1 B4 3 A3 4 D2 0 H 5 B5 1 A4 3 D3 0 C 3 B6 1 A5 5 D4 0 H 7 B7 3 A6 1 D5 0 H 7 B8 3 A7 1 D6 0 H 5 B9 1 A8 3 D7 0 C 7 B10 3 A9 1 D8 0 H 11 B11 7 A10 3 D9 0 H 11 B12 7 A11 3 D10 0 C 11 B13 7 A12 3 D11 0 H 14 B14 11 A13 7 D12 0 H 14 B15 11 A14 7 D13 0 Variables: B1 1.10228 B2 1.42271 B3 1.1023 B4 1.35891 B5 1.09863 B6 1.359 B7 1.0986 B8 1.09995 B9 1.09997 B10 2.2 B11 1.0991 B12 1.09959 B13 1.35734 B14 1.09909 B15 1.09961 A1 117.0633 A2 117.05458 A3 121.91689 A4 120.94294 A5 121.92781 A6 120.91691 A7 122.53055 A8 122.52581 A9 97.60425 A10 86.44073 A11 86.58309 A12 109.95554 A13 121.31934 A14 121.34854 D1 0.06095 D2 170.12552 D3 -169.56303 D4 0.04236 D5 169.57687 D6 -26.55479 D7 26.53047 D8 60.7054 D9 70.17845 D10 -174.12298 D11 -51.93129 D12 98.22221 D13 -98.44392 The following ModRedundant input section has been read: B 5 14 D B 7 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 estimate D2E/DX2 ! ! R2 R(1,3) 1.4227 estimate D2E/DX2 ! ! R3 R(1,5) 1.3589 estimate D2E/DX2 ! ! R4 R(1,14) 2.7339 estimate D2E/DX2 ! ! R5 R(1,15) 2.7112 estimate D2E/DX2 ! ! R6 R(3,4) 1.1023 estimate D2E/DX2 ! ! R7 R(3,7) 1.359 estimate D2E/DX2 ! ! R8 R(3,11) 2.7346 estimate D2E/DX2 ! ! R9 R(3,12) 2.7128 estimate D2E/DX2 ! ! R10 R(5,6) 1.0986 estimate D2E/DX2 ! ! R11 R(5,10) 1.1 estimate D2E/DX2 ! ! R12 R(5,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R13 R(5,15) 2.3974 estimate D2E/DX2 ! ! R14 R(5,16) 2.3992 estimate D2E/DX2 ! ! R15 R(6,14) 2.6541 estimate D2E/DX2 ! ! R16 R(7,8) 1.0986 estimate D2E/DX2 ! ! R17 R(7,9) 1.1 estimate D2E/DX2 ! ! R18 R(7,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R19 R(7,12) 2.3975 estimate D2E/DX2 ! ! R20 R(7,13) 2.4002 estimate D2E/DX2 ! ! R21 R(8,11) 2.6548 estimate D2E/DX2 ! ! R22 R(9,11) 2.3478 estimate D2E/DX2 ! ! R23 R(10,14) 2.3486 estimate D2E/DX2 ! ! R24 R(11,12) 1.0991 estimate D2E/DX2 ! ! R25 R(11,13) 1.0996 estimate D2E/DX2 ! ! R26 R(11,14) 1.3573 estimate D2E/DX2 ! ! R27 R(14,15) 1.0991 estimate D2E/DX2 ! ! R28 R(14,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.0633 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.2649 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.9169 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.0546 estimate D2E/DX2 ! ! A5 A(1,3,7) 121.9278 estimate D2E/DX2 ! ! A6 A(4,3,7) 120.2655 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.9429 estimate D2E/DX2 ! ! A8 A(1,5,10) 122.5258 estimate D2E/DX2 ! ! A9 A(6,5,10) 114.7302 estimate D2E/DX2 ! ! A10 A(3,7,8) 120.9169 estimate D2E/DX2 ! ! A11 A(3,7,9) 122.5306 estimate D2E/DX2 ! ! A12 A(8,7,9) 114.7423 estimate D2E/DX2 ! ! A13 A(12,11,13) 115.3617 estimate D2E/DX2 ! ! A14 A(12,11,14) 121.3223 estimate D2E/DX2 ! ! A15 A(13,11,14) 121.3468 estimate D2E/DX2 ! ! A16 A(11,14,15) 121.3193 estimate D2E/DX2 ! ! A17 A(11,14,16) 121.3485 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.3724 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.061 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -170.0222 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 170.1255 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 0.0424 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.19 estimate D2E/DX2 ! ! D6 D(2,1,5,10) -163.7165 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -169.563 estimate D2E/DX2 ! ! D8 D(3,1,5,10) 26.5305 estimate D2E/DX2 ! ! D9 D(1,3,7,8) 169.5769 estimate D2E/DX2 ! ! D10 D(1,3,7,9) -26.5548 estimate D2E/DX2 ! ! D11 D(4,3,7,8) -0.1945 estimate D2E/DX2 ! ! D12 D(4,3,7,9) 163.6739 estimate D2E/DX2 ! ! D13 D(12,11,14,15) -0.0364 estimate D2E/DX2 ! ! D14 D(12,11,14,16) 163.2974 estimate D2E/DX2 ! ! D15 D(13,11,14,15) -163.3291 estimate D2E/DX2 ! ! D16 D(13,11,14,16) 0.0048 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 72 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.102277 3 6 0 1.266929 0.000000 -0.647297 4 1 0 2.160036 -0.001044 -0.001220 5 6 0 -1.156701 0.199017 -0.684889 6 1 0 -2.105035 0.365353 -0.155756 7 6 0 1.390109 0.199847 -1.985870 8 1 0 2.374948 0.365848 -2.443525 9 1 0 0.587503 -0.045475 -2.696881 10 1 0 -1.262040 -0.046726 -1.751874 11 6 0 0.507150 2.213445 -2.062065 12 1 0 1.413887 2.556103 -1.543968 13 1 0 0.590158 2.136851 -3.155838 14 6 0 -0.701244 2.213089 -1.443882 15 1 0 -0.811691 2.554901 -0.405148 16 1 0 -1.636781 2.136118 -2.016590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102277 0.000000 3 C 1.422710 2.160120 0.000000 4 H 2.160037 2.425585 1.102296 0.000000 5 C 1.358910 2.138113 2.432078 3.392369 0.000000 6 H 2.142175 2.479375 3.427132 4.283568 1.098629 7 C 2.432287 3.392491 1.359003 2.138219 2.859859 8 H 3.427103 4.283332 2.141958 2.479042 3.948819 9 H 2.760506 3.844585 2.159742 3.121126 2.673974 10 H 2.159627 3.121075 2.760065 3.844149 1.099974 11 C 3.067353 3.894818 2.734625 3.447184 2.953462 12 H 3.304024 3.941491 2.712799 3.078280 3.591906 13 H 3.856648 4.800622 3.364065 4.121496 3.593370 14 C 2.733917 3.445640 3.066923 3.894944 2.200000 15 H 2.711182 3.075499 3.302547 3.940454 2.397390 16 H 3.362838 4.119391 3.856098 4.800520 2.399222 6 7 8 9 10 6 H 0.000000 7 C 3.948764 0.000000 8 H 5.030321 1.098595 0.000000 9 H 3.725031 1.099953 1.851576 0.000000 10 H 1.851497 2.673845 3.725087 2.076980 0.000000 11 C 3.724643 2.200000 2.654768 2.347800 2.886975 12 H 4.371421 2.397454 2.555398 2.963161 3.738786 13 H 4.404857 2.400153 2.613296 2.230066 3.189006 14 C 2.654059 2.953076 3.724855 2.886518 2.348641 15 H 2.555202 3.590667 4.370538 3.737879 2.963941 16 H 2.611048 3.593348 4.405689 3.188977 2.230540 11 12 13 14 15 11 C 0.000000 12 H 1.099095 0.000000 13 H 1.099589 1.858071 0.000000 14 C 1.357338 2.145100 2.145769 0.000000 15 H 2.145066 2.500021 3.115484 1.099092 0.000000 16 H 2.145807 3.115498 2.501428 1.099612 1.858197 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 -1.242927 -0.710180 -0.294795 2 1 0 -1.807487 -1.211110 -1.098135 3 6 0 -1.241642 0.712529 -0.294674 4 1 0 -1.806203 1.214475 -1.097405 5 6 0 -0.427763 -1.429426 0.520576 6 1 0 -0.315450 -2.514754 0.392380 7 6 0 -0.424617 1.430432 0.520173 8 1 0 -0.311079 2.515565 0.391695 9 1 0 -0.052005 1.038781 1.478123 10 1 0 -0.054928 -1.038197 1.478635 11 6 0 1.492434 0.677152 -0.252800 12 1 0 1.271143 1.249161 -1.164857 13 1 0 1.968319 1.248212 0.557459 14 6 0 1.490510 -0.680185 -0.253289 15 1 0 1.267014 -1.250856 -1.165640 16 1 0 1.964708 -1.253214 0.556601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192803 3.7946328 2.4168706 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 124.7520145426 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 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= 9.105981 Diff= 0.477D+01 RMSDP= 0.243D+00. It= 2 PL= 0.536D-01 DiagD=T ESCF= 3.430422 Diff=-0.568D+01 RMSDP= 0.683D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 3.002985 Diff=-0.427D+00 RMSDP= 0.386D-02. It= 4 PL= 0.103D-02 DiagD=F ESCF= 2.921066 Diff=-0.819D-01 RMSDP= 0.134D-02. It= 5 PL= 0.569D-03 DiagD=F ESCF= 2.931410 Diff= 0.103D-01 RMSDP= 0.931D-03. 3-point extrapolation. It= 6 PL= 0.342D-03 DiagD=F ESCF= 2.927198 Diff=-0.421D-02 RMSDP= 0.153D-02. It= 7 PL= 0.122D-02 DiagD=F ESCF= 2.920162 Diff=-0.704D-02 RMSDP= 0.134D-02. It= 8 PL= 0.489D-03 DiagD=F ESCF= 2.931980 Diff= 0.118D-01 RMSDP= 0.962D-03. It= 9 PL= 0.306D-03 DiagD=F ESCF= 2.927490 Diff=-0.449D-02 RMSDP= 0.176D-02. It= 10 PL= 0.654D-04 DiagD=F ESCF= 2.917873 Diff=-0.962D-02 RMSDP= 0.161D-03. 4-point extrapolation. It= 11 PL= 0.443D-04 DiagD=F ESCF= 2.923262 Diff= 0.539D-02 RMSDP= 0.960D-04. It= 12 PL= 0.318D-04 DiagD=F ESCF= 2.923496 Diff= 0.234D-03 RMSDP= 0.304D-03. It= 13 PL= 0.219D-04 DiagD=F ESCF= 2.922957 Diff=-0.540D-03 RMSDP= 0.302D-04. It= 14 PL= 0.111D-04 DiagD=F ESCF= 2.923182 Diff= 0.225D-03 RMSDP= 0.242D-04. 3-point extrapolation. It= 15 PL= 0.666D-05 DiagD=F ESCF= 2.923179 Diff=-0.282D-05 RMSDP= 0.425D-04. It= 16 PL= 0.247D-04 DiagD=F ESCF= 2.923175 Diff=-0.372D-05 RMSDP= 0.331D-04. It= 17 PL= 0.936D-05 DiagD=F ESCF= 2.923181 Diff= 0.640D-05 RMSDP= 0.239D-04. It= 18 PL= 0.605D-05 DiagD=F ESCF= 2.923179 Diff=-0.275D-05 RMSDP= 0.454D-04. 3-point extrapolation. It= 19 PL= 0.101D-05 DiagD=F ESCF= 2.923172 Diff=-0.625D-05 RMSDP= 0.300D-05. It= 20 PL= 0.845D-06 DiagD=F ESCF= 2.923176 Diff= 0.400D-05 RMSDP= 0.163D-05. It= 21 PL= 0.479D-06 DiagD=F ESCF= 2.923176 Diff=-0.279D-06 RMSDP= 0.274D-05. It= 22 PL= 0.166D-06 DiagD=F ESCF= 2.923176 Diff=-0.239D-07 RMSDP= 0.310D-06. 4-point extrapolation. It= 23 PL= 0.698D-07 DiagD=F ESCF= 2.923176 Diff= 0.124D-07 RMSDP= 0.192D-06. It= 24 PL= 0.684D-07 DiagD=F ESCF= 2.923176 Diff= 0.542D-09 RMSDP= 0.631D-06. It= 25 PL= 0.485D-07 DiagD=F ESCF= 2.923176 Diff=-0.187D-08 RMSDP= 0.762D-07. Energy= 0.107426849284 NIter= 26. Dipole moment= 0.153458 -0.000328 0.055866 ********************************************************************** 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 -- -1.36498 -1.17891 -1.11576 -0.88816 -0.80715 Alpha occ. eigenvalues -- -0.68740 -0.62041 -0.58470 -0.53731 -0.51323 Alpha occ. eigenvalues -- -0.50277 -0.46197 -0.45514 -0.43830 -0.42431 Alpha occ. eigenvalues -- -0.33279 -0.32738 Alpha virt. eigenvalues -- 0.02105 0.04183 0.10182 0.15065 0.15444 Alpha virt. eigenvalues -- 0.15579 0.16171 0.16756 0.16920 0.18908 Alpha virt. eigenvalues -- 0.19080 0.19143 0.20778 0.20780 0.21363 Alpha virt. eigenvalues -- 0.21644 0.22293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159944 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878436 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.160019 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878453 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176942 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894288 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.176930 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.894304 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886891 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.886922 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221321 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.888842 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 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.893289 0.000000 0.000000 0.000000 14 C 0.000000 4.221322 0.000000 0.000000 15 H 0.000000 0.000000 0.888846 0.000000 16 H 0.000000 0.000000 0.000000 0.893250 Mulliken atomic charges: 1 1 C -0.159944 2 H 0.121564 3 C -0.160019 4 H 0.121547 5 C -0.176942 6 H 0.105712 7 C -0.176930 8 H 0.105696 9 H 0.113109 10 H 0.113078 11 C -0.221321 12 H 0.111158 13 H 0.106711 14 C -0.221322 15 H 0.111154 16 H 0.106750 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.038380 2 H 0.000000 3 C -0.038472 4 H 0.000000 5 C 0.041848 6 H 0.000000 7 C 0.041875 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C -0.003453 12 H 0.000000 13 H 0.000000 14 C -0.003418 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099854 0.000020440 -0.000022833 2 1 -0.000005398 -0.000030341 0.000008262 3 6 -0.000037377 0.000023666 0.000016759 4 1 0.000008811 -0.000001901 -0.000017151 5 6 -0.004490750 -0.019615177 0.007357578 6 1 -0.000012128 -0.000002037 0.000003831 7 6 0.008580354 -0.019664990 0.000823201 8 1 0.000015480 0.000028137 -0.000045694 9 1 0.000008492 -0.000000488 0.000000215 10 1 -0.000000952 0.000005103 0.000011249 11 6 -0.008726041 0.019633109 -0.000666441 12 1 -0.000013340 -0.000012467 0.000010721 13 1 -0.000003735 -0.000014082 0.000003028 14 6 0.004552700 0.019602457 -0.007471881 15 1 0.000006394 0.000016961 -0.000014651 16 1 0.000017637 0.000011610 0.000003809 ------------------------------------------------------------------- Cartesian Forces: Max 0.019664990 RMS 0.006196348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007817373 RMS 0.002323945 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036933 RMS(Int)= 0.00050375 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000239 -0.000207 0.000089 2 1 0 -0.000008 -0.000182 1.102366 3 6 0 1.266685 0.000089 -0.647395 4 1 0 2.159795 -0.000843 -0.001323 5 6 0 -1.157034 0.198504 -0.684427 6 1 0 -2.105084 0.365268 -0.155583 7 6 0 1.390040 0.199989 -1.985945 8 1 0 2.375021 0.366021 -2.443420 9 1 0 0.587584 -0.045305 -2.697092 10 1 0 -1.262434 -0.046822 -1.751385 11 6 0 0.507378 2.213694 -2.062252 12 1 0 1.414084 2.556268 -1.544098 13 1 0 0.590438 2.137083 -3.156017 14 6 0 -0.700950 2.213243 -1.444117 15 1 0 -0.811572 2.554675 -0.405375 16 1 0 -1.636473 2.135851 -2.016553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102277 0.000000 3 C 1.422790 2.160134 0.000000 4 H 2.160035 2.425465 1.102296 0.000000 5 C 1.358758 2.137947 2.432109 3.392305 0.000000 6 H 2.142004 2.479382 3.426961 4.283344 1.098310 7 C 2.432547 3.392635 1.359004 2.138126 2.860339 8 H 3.427349 4.283395 2.141966 2.478860 3.949371 9 H 2.760862 3.844891 2.159745 3.121057 2.674688 10 H 2.159392 3.120864 2.759971 3.844020 1.099861 11 C 3.067944 3.895317 2.734668 3.447040 2.954600 12 H 3.304600 3.941937 2.712904 3.078158 3.592872 13 H 3.857190 4.801079 3.364110 4.121372 3.594511 14 C 2.734244 3.446034 3.066660 3.894573 2.200981 15 H 2.711104 3.075583 3.302065 3.939918 2.397656 16 H 3.362566 4.119261 3.855438 4.799820 2.399528 6 7 8 9 10 6 H 0.000000 7 C 3.948853 0.000000 8 H 5.030462 1.098653 0.000000 9 H 3.725359 1.099925 1.851613 0.000000 10 H 1.851071 2.674239 3.725646 2.077723 0.000000 11 C 3.725188 2.199983 2.654670 2.347878 2.887700 12 H 4.371841 2.397469 2.555261 2.963221 3.739358 13 H 4.405426 2.400160 2.613272 2.230120 3.189917 14 C 2.654605 2.952797 3.724572 2.886400 2.348952 15 H 2.555205 3.590243 4.370150 3.737579 2.963580 16 H 2.611086 3.592810 4.405292 3.188574 2.230310 11 12 13 14 15 11 C 0.000000 12 H 1.099070 0.000000 13 H 1.099586 1.858061 0.000000 14 C 1.357258 2.145001 2.145713 0.000000 15 H 2.145027 2.500047 3.115453 1.098999 0.000000 16 H 2.145751 3.115423 2.501502 1.099489 1.857894 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 -1.246382 -0.704514 -0.294879 2 1 0 -1.813245 -1.202499 -1.098429 3 6 0 -1.238062 0.718252 -0.294652 4 1 0 -1.800075 1.222930 -1.097457 5 6 0 -0.435117 -1.427919 0.520449 6 1 0 -0.327473 -2.513369 0.392019 7 6 0 -0.417770 1.432368 0.520242 8 1 0 -0.299218 2.517013 0.391679 9 1 0 -0.047056 1.039071 1.478221 10 1 0 -0.060208 -1.038610 1.478351 11 6 0 1.495867 0.670466 -0.252689 12 1 0 1.277279 1.243546 -1.164695 13 1 0 1.974314 1.239245 0.557662 14 6 0 1.487487 -0.686765 -0.253244 15 1 0 1.261136 -1.256449 -1.165397 16 1 0 1.958408 -1.262207 0.556680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3186656 3.7941797 2.4164489 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 124.7487454812 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= 0.692D+00 DiagD=T ESCF= 8.650188 Diff= 0.431D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.312679 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.956048 Diff=-0.357D+00 RMSDP= 0.245D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.910840 Diff=-0.452D-01 RMSDP= 0.303D-03. It= 5 PL= 0.525D-03 DiagD=F ESCF= 2.922430 Diff= 0.116D-01 RMSDP= 0.181D-03. It= 6 PL= 0.213D-03 DiagD=F ESCF= 2.922253 Diff=-0.177D-03 RMSDP= 0.210D-03. It= 7 PL= 0.473D-04 DiagD=F ESCF= 2.922085 Diff=-0.167D-03 RMSDP= 0.522D-04. It= 8 PL= 0.243D-04 DiagD=F ESCF= 2.922132 Diff= 0.467D-04 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.154D-04 DiagD=F ESCF= 2.922126 Diff=-0.641D-05 RMSDP= 0.585D-04. It= 10 PL= 0.561D-04 DiagD=F ESCF= 2.922114 Diff=-0.112D-04 RMSDP= 0.539D-04. It= 11 PL= 0.229D-04 DiagD=F ESCF= 2.922133 Diff= 0.186D-04 RMSDP= 0.376D-04. It= 12 PL= 0.143D-04 DiagD=F ESCF= 2.922126 Diff=-0.692D-05 RMSDP= 0.647D-04. 3-point extrapolation. It= 13 PL= 0.239D-05 DiagD=F ESCF= 2.922113 Diff=-0.133D-04 RMSDP= 0.660D-05. It= 14 PL= 0.145D-05 DiagD=F ESCF= 2.922121 Diff= 0.777D-05 RMSDP= 0.433D-05. It= 15 PL= 0.890D-06 DiagD=F ESCF= 2.922120 Diff=-0.894D-06 RMSDP= 0.688D-05. It= 16 PL= 0.363D-06 DiagD=F ESCF= 2.922120 Diff=-0.155D-06 RMSDP= 0.930D-06. 4-point extrapolation. It= 17 PL= 0.198D-06 DiagD=F ESCF= 2.922120 Diff= 0.726D-07 RMSDP= 0.643D-06. It= 18 PL= 0.179D-06 DiagD=F ESCF= 2.922120 Diff= 0.446D-08 RMSDP= 0.473D-05. It= 19 PL= 0.347D-06 DiagD=F ESCF= 2.922120 Diff=-0.594D-07 RMSDP= 0.104D-05. It= 20 PL= 0.258D-06 DiagD=F ESCF= 2.922120 Diff= 0.561D-07 RMSDP= 0.727D-06. 3-point extrapolation. It= 21 PL= 0.165D-06 DiagD=F ESCF= 2.922120 Diff=-0.259D-08 RMSDP= 0.156D-05. It= 22 PL= 0.659D-06 DiagD=F ESCF= 2.922120 Diff=-0.175D-08 RMSDP= 0.918D-06. It= 23 PL= 0.212D-06 DiagD=F ESCF= 2.922120 Diff= 0.323D-08 RMSDP= 0.642D-06. It= 24 PL= 0.147D-06 DiagD=F ESCF= 2.922120 Diff=-0.201D-08 RMSDP= 0.147D-05. It= 25 PL= 0.220D-07 DiagD=F ESCF= 2.922120 Diff=-0.625D-08 RMSDP= 0.758D-08. Energy= 0.107388023528 NIter= 26. Dipole moment= 0.153184 -0.000767 0.055778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172646 0.000028204 0.000008880 2 1 0.000004304 -0.000029814 0.000017735 3 6 -0.000008923 0.000016004 -0.000047415 4 1 0.000009584 0.000000584 -0.000008438 5 6 -0.004381702 -0.019594175 0.007251022 6 1 -0.000188872 0.000008030 0.000127762 7 6 0.008620329 -0.019746666 0.000904136 8 1 -0.000019191 0.000025661 -0.000032014 9 1 -0.000010154 0.000009018 -0.000004707 10 1 0.000002185 -0.000005805 -0.000076837 11 6 -0.008778647 0.019682431 -0.000661520 12 1 0.000006938 -0.000010514 0.000016828 13 1 -0.000000055 -0.000021361 0.000000197 14 6 0.004596075 0.019608478 -0.007490909 15 1 0.000018029 0.000029328 0.000047867 16 1 -0.000042545 0.000000597 -0.000052587 ------------------------------------------------------------------- Cartesian Forces: Max 0.019746666 RMS 0.006203999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007858799 RMS 0.002321074 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00036938 RMS(Int)= 0.00050374 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00050374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000063 0.000090 -0.000255 2 1 0 0.000058 0.000201 1.102022 3 6 0 1.267141 -0.000207 -0.647438 4 1 0 2.160113 -0.001227 -0.001174 5 6 0 -1.156721 0.199159 -0.684989 6 1 0 -2.104993 0.365527 -0.155635 7 6 0 1.390680 0.199334 -1.985870 8 1 0 2.375117 0.365763 -2.443465 9 1 0 0.588130 -0.045571 -2.696915 10 1 0 -1.262258 -0.046556 -1.751932 11 6 0 0.506787 2.213599 -2.061965 12 1 0 1.413634 2.555876 -1.544004 13 1 0 0.590008 2.136584 -3.155568 14 6 0 -0.701529 2.213338 -1.443806 15 1 0 -0.811912 2.555066 -0.405065 16 1 0 -1.637089 2.136349 -2.016467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102277 0.000000 3 C 1.422790 2.160118 0.000000 4 H 2.160051 2.425466 1.102296 0.000000 5 C 1.358911 2.138020 2.432338 3.392514 0.000000 6 H 2.142183 2.479194 3.427378 4.283631 1.098687 7 C 2.432319 3.392426 1.358852 2.138052 2.860340 8 H 3.426933 4.283108 2.141788 2.479050 3.948908 9 H 2.760413 3.844456 2.159507 3.120915 2.674368 10 H 2.159630 3.121006 2.760420 3.844455 1.099946 11 C 3.067089 3.894447 2.734951 3.447578 2.953183 12 H 3.303542 3.940955 2.712720 3.078365 3.591483 13 H 3.855988 4.799921 3.363793 4.121367 3.592832 14 C 2.733961 3.445496 3.067515 3.895444 2.199983 15 H 2.711288 3.075377 3.303124 3.940900 2.397405 16 H 3.362883 4.119266 3.856640 4.800977 2.399228 6 7 8 9 10 6 H 0.000000 7 C 3.949317 0.000000 8 H 5.030462 1.098276 0.000000 9 H 3.725590 1.099840 1.851150 0.000000 10 H 1.851534 2.674560 3.725416 2.077723 0.000000 11 C 3.724360 2.200981 2.655314 2.348111 2.886857 12 H 4.371033 2.397720 2.555401 2.962800 3.738487 13 H 4.404461 2.400460 2.613334 2.229836 3.188603 14 C 2.653960 2.954214 3.725400 2.887243 2.348719 15 H 2.555065 3.591633 4.370958 3.738450 2.964001 16 H 2.611024 3.594489 4.406257 3.189888 2.230594 11 12 13 14 15 11 C 0.000000 12 H 1.099003 0.000000 13 H 1.099465 1.857768 0.000000 14 C 1.357258 2.145061 2.145714 0.000000 15 H 2.144967 2.500047 3.115409 1.099066 0.000000 16 H 2.145750 3.115467 2.501502 1.099609 1.858187 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 1.239359 0.715908 -0.294772 2 1 0 1.801376 1.219571 -1.098187 3 6 0 1.245107 -0.706871 -0.294759 4 1 0 1.811976 -1.205871 -1.097699 5 6 0 0.420922 1.431377 0.520644 6 1 0 0.303593 2.516223 0.392364 7 6 0 0.431974 -1.428941 0.520047 8 1 0 0.323104 -2.514201 0.391334 9 1 0 0.057285 -1.039208 1.477839 10 1 0 0.049982 1.038501 1.478733 11 6 0 -1.489424 -0.683741 -0.252755 12 1 0 -1.265273 -1.254773 -1.164614 13 1 0 -1.962042 -1.257222 0.557538 14 6 0 -1.493957 0.673509 -0.253177 15 1 0 -1.273157 1.245262 -1.165479 16 1 0 -1.970726 1.244265 0.556804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3186613 3.7941828 2.4164487 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 124.7487418031 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= 0.727D+00 DiagD=T ESCF= 101.631415 Diff= 0.973D+02 RMSDP= 0.243D+00. It= 2 PL= 0.378D-01 DiagD=T ESCF= 19.722841 Diff=-0.819D+02 RMSDP= 0.451D-01. It= 3 PL= 0.206D-01 DiagD=F ESCF= 6.049654 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.582D-02 DiagD=F ESCF= -0.539973 Diff=-0.659D+01 RMSDP= 0.697D-02. It= 5 PL= 0.383D-02 DiagD=F ESCF= 2.979089 Diff= 0.352D+01 RMSDP= 0.286D-02. It= 6 PL= 0.127D-02 DiagD=F ESCF= 2.933691 Diff=-0.454D-01 RMSDP= 0.159D-02. It= 7 PL= 0.317D-03 DiagD=F ESCF= 2.922723 Diff=-0.110D-01 RMSDP= 0.603D-03. It= 8 PL= 0.151D-03 DiagD=F ESCF= 2.923359 Diff= 0.636D-03 RMSDP= 0.384D-03. 3-point extrapolation. It= 9 PL= 0.961D-04 DiagD=F ESCF= 2.922681 Diff=-0.677D-03 RMSDP= 0.630D-03. It= 10 PL= 0.473D-03 DiagD=F ESCF= 2.921385 Diff=-0.130D-02 RMSDP= 0.493D-03. It= 11 PL= 0.215D-03 DiagD=F ESCF= 2.923583 Diff= 0.220D-02 RMSDP= 0.421D-03. It= 12 PL= 0.111D-03 DiagD=F ESCF= 2.922785 Diff=-0.798D-03 RMSDP= 0.654D-03. It= 13 PL= 0.391D-04 DiagD=F ESCF= 2.921460 Diff=-0.133D-02 RMSDP= 0.102D-03. It= 14 PL= 0.238D-04 DiagD=F ESCF= 2.922131 Diff= 0.671D-03 RMSDP= 0.402D-04. It= 15 PL= 0.132D-04 DiagD=F ESCF= 2.922123 Diff=-0.779D-05 RMSDP= 0.513D-04. It= 16 PL= 0.572D-05 DiagD=F ESCF= 2.922114 Diff=-0.895D-05 RMSDP= 0.115D-04. 4-point extrapolation. It= 17 PL= 0.179D-05 DiagD=F ESCF= 2.922117 Diff= 0.330D-05 RMSDP= 0.605D-05. It= 18 PL= 0.223D-05 DiagD=F ESCF= 2.922117 Diff=-0.114D-07 RMSDP= 0.257D-04. It= 19 PL= 0.119D-05 DiagD=F ESCF= 2.922115 Diff=-0.195D-05 RMSDP= 0.385D-05. It= 20 PL= 0.257D-05 DiagD=F ESCF= 2.922117 Diff= 0.181D-05 RMSDP= 0.435D-05. It= 21 PL= 0.114D-05 DiagD=F ESCF= 2.922117 Diff=-0.828D-07 RMSDP= 0.586D-05. 3-point extrapolation. It= 22 PL= 0.382D-06 DiagD=F ESCF= 2.922117 Diff=-0.110D-06 RMSDP= 0.120D-05. It= 23 PL= 0.337D-06 DiagD=F ESCF= 2.922117 Diff= 0.566D-07 RMSDP= 0.489D-06. It= 24 PL= 0.170D-06 DiagD=F ESCF= 2.922117 Diff=-0.127D-07 RMSDP= 0.547D-06. It= 25 PL= 0.686D-07 DiagD=F ESCF= 2.922117 Diff=-0.104D-08 RMSDP= 0.141D-06. It= 26 PL= 0.258D-07 DiagD=F ESCF= 2.922117 Diff= 0.315D-09 RMSDP= 0.792D-07. Energy= 0.107387926700 NIter= 27. Dipole moment= -0.153186 -0.000112 0.055779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030786 0.000012804 -0.000037498 2 1 0.000001216 -0.000027823 0.000013994 3 6 -0.000054151 0.000031376 0.000093887 4 1 0.000010790 -0.000001401 -0.000003735 5 6 -0.004448373 -0.019697135 0.007437622 6 1 0.000019290 -0.000004534 -0.000016222 7 6 0.008429859 -0.019644281 0.000849374 8 1 0.000219680 0.000038133 -0.000116140 9 1 -0.000064654 -0.000011188 -0.000048788 10 1 0.000006004 0.000014662 -0.000006795 11 6 -0.008767192 0.019639407 -0.000642226 12 1 0.000030525 -0.000000138 0.000056736 13 1 -0.000014256 -0.000025066 -0.000078942 14 6 0.004587805 0.019652070 -0.007511725 15 1 -0.000000518 0.000018843 0.000005317 16 1 0.000013189 0.000004271 0.000005142 ------------------------------------------------------------------- Cartesian Forces: Max 0.019697135 RMS 0.006204038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007839535 RMS 0.002320984 Search for a saddle point. Step number 1 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.01620 0.00615 0.01892 0.01916 0.01964 Eigenvalues --- 0.02156 0.02234 0.02386 0.02427 0.02450 Eigenvalues --- 0.02458 0.02615 0.02626 0.02645 0.02729 Eigenvalues --- 0.03973 0.09947 0.13607 0.14744 0.15124 Eigenvalues --- 0.15265 0.15378 0.15872 0.15889 0.15967 Eigenvalues --- 0.15972 0.16125 0.20230 0.31723 0.32092 Eigenvalues --- 0.32246 0.32545 0.33035 0.33188 0.33433 Eigenvalues --- 0.33456 0.33665 0.33769 0.40670 0.49441 Eigenvalues --- 0.49755 0.520621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00932 0.03785 -0.06078 0.20979 -0.02264 R6 R7 R8 R9 R10 1 0.00928 -0.06107 0.20908 -0.02403 -0.00153 R11 R12 R13 R14 R15 1 0.00742 0.39348 0.13350 0.13043 0.23879 R16 R17 R18 R19 R20 1 -0.00181 0.00720 0.39390 0.13272 0.12973 R21 R22 R23 R24 R25 1 0.23950 0.12067 0.12171 0.00250 0.00127 R26 R27 R28 A1 A2 1 -0.06749 0.00248 0.00131 -0.02059 0.01689 A3 A4 A5 A6 A7 1 0.01102 -0.02036 0.01069 0.01678 0.04696 A8 A9 A10 A11 A12 1 0.00157 0.01331 0.04681 0.00190 0.01353 A13 A14 A15 A16 A17 1 -0.01232 0.04024 0.04071 0.04045 0.04100 A18 D1 D2 D3 D4 1 -0.01251 -0.00059 -0.04858 0.04868 0.00070 D5 D6 D7 D8 D9 1 0.08718 -0.18560 0.04001 -0.23277 -0.04203 D10 D11 D12 D13 D14 1 0.23179 -0.08792 0.18590 -0.00117 0.28337 D15 D16 1 -0.28374 0.00079 RFO step: Lambda0=1.062791657D-02 Lambda=-7.29378757D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.02441718 RMS(Int)= 0.00087791 Iteration 2 RMS(Cart)= 0.00073670 RMS(Int)= 0.00044914 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00044914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08300 0.00001 0.00000 -0.00273 -0.00273 2.08027 R2 2.68853 0.00127 0.00000 -0.00927 -0.00944 2.67909 R3 2.56797 -0.00115 0.00000 0.01644 0.01647 2.58443 R4 5.16635 0.00301 0.00000 -0.05877 -0.05882 5.10754 R5 5.12339 0.00024 0.00000 0.01710 0.01693 5.14032 R6 2.08304 0.00000 0.00000 -0.00274 -0.00274 2.08030 R7 2.56814 -0.00126 0.00000 0.01643 0.01645 2.58460 R8 5.16769 0.00300 0.00000 -0.05849 -0.05853 5.10916 R9 5.12645 0.00019 0.00000 0.01735 0.01717 5.14361 R10 2.07611 -0.00212 0.00000 -0.00190 -0.00201 2.07409 R11 2.07865 -0.00116 0.00000 -0.00377 -0.00368 2.07497 R12 4.15740 0.00780 0.00000 -0.10708 -0.10701 4.05039 R13 4.53041 0.00228 0.00000 -0.03170 -0.03148 4.49893 R14 4.53387 0.00253 0.00000 -0.02951 -0.02950 4.50437 R15 5.01544 0.00364 0.00000 -0.08871 -0.08852 4.92692 R16 2.07604 -0.00208 0.00000 -0.00178 -0.00188 2.07416 R17 2.07861 -0.00115 0.00000 -0.00370 -0.00361 2.07500 R18 4.15740 0.00782 0.00000 -0.10708 -0.10701 4.05039 R19 4.53053 0.00229 0.00000 -0.03117 -0.03094 4.49959 R20 4.53563 0.00252 0.00000 -0.02938 -0.02937 4.50627 R21 5.01678 0.00362 0.00000 -0.08945 -0.08927 4.92751 R22 4.43670 0.00314 0.00000 -0.01184 -0.01207 4.42463 R23 4.43829 0.00314 0.00000 -0.01269 -0.01291 4.42538 R24 2.07699 -0.00096 0.00000 -0.00207 -0.00213 2.07486 R25 2.07792 -0.00102 0.00000 -0.00171 -0.00172 2.07620 R26 2.56500 -0.00147 0.00000 0.01779 0.01796 2.58296 R27 2.07698 -0.00097 0.00000 -0.00207 -0.00213 2.07485 R28 2.07797 -0.00104 0.00000 -0.00175 -0.00176 2.07620 A1 2.04314 -0.00088 0.00000 0.00347 0.00354 2.04668 A2 2.09902 -0.00089 0.00000 -0.00869 -0.00858 2.09044 A3 2.12785 0.00179 0.00000 0.00197 0.00156 2.12941 A4 2.04299 -0.00084 0.00000 0.00350 0.00357 2.04655 A5 2.12804 0.00174 0.00000 0.00198 0.00158 2.12962 A6 2.09903 -0.00088 0.00000 -0.00864 -0.00852 2.09051 A7 2.11085 0.00139 0.00000 -0.01149 -0.01209 2.09877 A8 2.13848 0.00017 0.00000 0.00042 -0.00032 2.13816 A9 2.00242 -0.00037 0.00000 -0.00487 -0.00559 1.99683 A10 2.11040 0.00143 0.00000 -0.01129 -0.01188 2.09851 A11 2.13856 0.00016 0.00000 0.00028 -0.00046 2.13810 A12 2.00263 -0.00039 0.00000 -0.00500 -0.00573 1.99690 A13 2.01344 -0.00077 0.00000 0.00087 -0.00039 2.01305 A14 2.11747 0.00076 0.00000 -0.01104 -0.01203 2.10544 A15 2.11790 0.00100 0.00000 -0.01112 -0.01229 2.10561 A16 2.11742 0.00076 0.00000 -0.01117 -0.01219 2.10523 A17 2.11793 0.00100 0.00000 -0.01125 -0.01246 2.10547 A18 2.01363 -0.00077 0.00000 0.00088 -0.00043 2.01320 D1 0.00106 -0.00002 0.00000 0.00002 0.00002 0.00109 D2 -2.96745 -0.00010 0.00000 0.02155 0.02178 -2.94567 D3 2.96925 0.00008 0.00000 -0.02202 -0.02225 2.94700 D4 0.00074 0.00000 0.00000 -0.00050 -0.00050 0.00024 D5 0.00332 0.00262 0.00000 -0.01022 -0.01005 -0.00673 D6 -2.85739 -0.00254 0.00000 0.06032 0.06036 -2.79704 D7 -2.95943 0.00250 0.00000 0.01129 0.01157 -2.94787 D8 0.46304 -0.00265 0.00000 0.08184 0.08197 0.54501 D9 2.95967 -0.00252 0.00000 -0.01052 -0.01079 2.94888 D10 -0.46347 0.00265 0.00000 -0.08121 -0.08133 -0.54480 D11 -0.00339 -0.00262 0.00000 0.01047 0.01029 0.00690 D12 2.85665 0.00255 0.00000 -0.06022 -0.06025 2.79640 D13 -0.00064 0.00000 0.00000 0.00075 0.00074 0.00010 D14 2.85008 0.00400 0.00000 -0.08867 -0.08826 2.76182 D15 -2.85063 -0.00401 0.00000 0.08887 0.08845 -2.76218 D16 0.00008 -0.00001 0.00000 -0.00055 -0.00055 -0.00046 Item Value Threshold Converged? Maximum Force 0.007817 0.000450 NO RMS Force 0.002324 0.000300 NO Maximum Displacement 0.066672 0.001800 NO RMS Displacement 0.024501 0.001200 NO Predicted change in Energy= 3.978132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000427 -0.005084 -0.004408 2 1 0 -0.003441 -0.007406 1.096414 3 6 0 1.262889 -0.004684 -0.649467 4 1 0 2.157135 -0.007787 -0.007454 5 6 0 -1.162486 0.222739 -0.687142 6 1 0 -2.098911 0.396633 -0.141694 7 6 0 1.391245 0.223805 -1.991833 8 1 0 2.382219 0.397283 -2.430692 9 1 0 0.618450 -0.065683 -2.716186 10 1 0 -1.296393 -0.066942 -1.737770 11 6 0 0.515105 2.178824 -2.057606 12 1 0 1.406232 2.562224 -1.543378 13 1 0 0.583496 2.143250 -3.153577 14 6 0 -0.701772 2.177808 -1.435136 15 1 0 -0.806584 2.560511 -0.411380 16 1 0 -1.630381 2.141835 -2.021215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100831 0.000000 3 C 1.417713 2.156779 0.000000 4 H 2.156712 2.426234 1.100848 0.000000 5 C 1.367624 2.139491 2.436305 3.396322 0.000000 6 H 2.141832 2.467216 3.423535 4.277325 1.097563 7 C 2.436518 3.396450 1.367709 2.139622 2.867710 8 H 3.423694 4.277338 2.141784 2.467149 3.954158 9 H 2.781971 3.863426 2.165721 3.115788 2.715132 10 H 2.165667 3.115745 2.781762 3.863205 1.098028 11 C 3.041376 3.872510 2.703654 3.417697 2.918690 12 H 3.306930 3.944449 2.721882 3.086726 3.578357 13 H 3.856497 4.799191 3.368347 4.123274 3.580519 14 C 2.702792 3.416368 3.039809 3.871492 2.143373 15 H 2.720141 3.084263 3.304486 3.942454 2.380732 16 H 3.366943 4.121381 3.854899 4.798061 2.383612 6 7 8 9 10 6 H 0.000000 7 C 3.953995 0.000000 8 H 5.031903 1.097598 0.000000 9 H 3.771711 1.098045 1.845731 0.000000 10 H 1.845643 2.715231 3.771980 2.150331 0.000000 11 C 3.698650 2.143373 2.607527 2.341414 2.902979 12 H 4.352072 2.381080 2.535123 2.983617 3.775511 13 H 4.395159 2.384614 2.608902 2.252092 3.228535 14 C 2.607216 2.916979 3.697622 2.901263 2.341808 15 H 2.534799 3.576099 4.350361 3.773559 2.983744 16 H 2.607269 3.579097 4.394553 3.226974 2.251796 11 12 13 14 15 11 C 0.000000 12 H 1.097967 0.000000 13 H 1.098679 1.856118 0.000000 14 C 1.366844 2.145500 2.146194 0.000000 15 H 2.145369 2.485554 3.102591 1.097963 0.000000 16 H 2.146114 3.102591 2.486664 1.098680 1.856205 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 -1.248705 -0.700233 -0.281297 2 1 0 -1.822710 -1.200380 -1.076408 3 6 0 -1.238523 0.717443 -0.281186 4 1 0 -1.806196 1.225798 -1.075660 5 6 0 -0.407581 -1.431212 0.511531 6 1 0 -0.308247 -2.513950 0.361677 7 6 0 -0.386852 1.436424 0.511500 8 1 0 -0.273071 2.517829 0.362048 9 1 0 -0.045782 1.075219 1.490738 10 1 0 -0.061767 -1.075053 1.490933 11 6 0 1.464622 0.673450 -0.252673 12 1 0 1.278821 1.234546 -1.177973 13 1 0 1.988603 1.229196 0.537065 14 6 0 1.453929 -0.693352 -0.252923 15 1 0 1.259446 -1.250932 -1.178560 16 1 0 1.969555 -1.257395 0.536433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3200266 3.8850893 2.4427590 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 125.0664010529 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= 0.726D+00 DiagD=T ESCF= 101.443006 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.379D-01 DiagD=T ESCF= 19.937645 Diff=-0.815D+02 RMSDP= 0.454D-01. It= 3 PL= 0.213D-01 DiagD=F ESCF= 6.082596 Diff=-0.139D+02 RMSDP= 0.407D-01. It= 4 PL= 0.538D-02 DiagD=F ESCF= -0.517831 Diff=-0.660D+01 RMSDP= 0.667D-02. It= 5 PL= 0.403D-02 DiagD=F ESCF= 3.088824 Diff= 0.361D+01 RMSDP= 0.288D-02. It= 6 PL= 0.137D-02 DiagD=F ESCF= 3.041928 Diff=-0.469D-01 RMSDP= 0.150D-02. It= 7 PL= 0.363D-03 DiagD=F ESCF= 3.031933 Diff=-0.100D-01 RMSDP= 0.566D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.032616 Diff= 0.683D-03 RMSDP= 0.386D-03. 3-point extrapolation. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.031921 Diff=-0.695D-03 RMSDP= 0.696D-03. It= 10 PL= 0.506D-03 DiagD=F ESCF= 3.030965 Diff=-0.955D-03 RMSDP= 0.454D-03. It= 11 PL= 0.224D-03 DiagD=F ESCF= 3.032669 Diff= 0.170D-02 RMSDP= 0.397D-03. It= 12 PL= 0.117D-03 DiagD=F ESCF= 3.031949 Diff=-0.719D-03 RMSDP= 0.698D-03. It= 13 PL= 0.518D-04 DiagD=F ESCF= 3.030434 Diff=-0.151D-02 RMSDP= 0.119D-03. It= 14 PL= 0.289D-04 DiagD=F ESCF= 3.031210 Diff= 0.776D-03 RMSDP= 0.575D-04. It= 15 PL= 0.140D-04 DiagD=F ESCF= 3.031194 Diff=-0.161D-04 RMSDP= 0.807D-04. It= 16 PL= 0.105D-04 DiagD=F ESCF= 3.031172 Diff=-0.224D-04 RMSDP= 0.204D-04. 4-point extrapolation. It= 17 PL= 0.369D-05 DiagD=F ESCF= 3.031179 Diff= 0.769D-05 RMSDP= 0.124D-04. It= 18 PL= 0.523D-05 DiagD=F ESCF= 3.031179 Diff=-0.472D-06 RMSDP= 0.577D-04. It= 19 PL= 0.267D-05 DiagD=F ESCF= 3.031169 Diff=-0.965D-05 RMSDP= 0.674D-05. It= 20 PL= 0.593D-05 DiagD=F ESCF= 3.031178 Diff= 0.925D-05 RMSDP= 0.825D-05. It= 21 PL= 0.254D-05 DiagD=F ESCF= 3.031178 Diff=-0.301D-06 RMSDP= 0.113D-04. 3-point extrapolation. It= 22 PL= 0.998D-06 DiagD=F ESCF= 3.031178 Diff=-0.420D-06 RMSDP= 0.295D-05. It= 23 PL= 0.876D-06 DiagD=F ESCF= 3.031178 Diff= 0.185D-06 RMSDP= 0.149D-05. It= 24 PL= 0.356D-06 DiagD=F ESCF= 3.031178 Diff=-0.607D-07 RMSDP= 0.176D-05. It= 25 PL= 0.245D-06 DiagD=F ESCF= 3.031178 Diff=-0.111D-07 RMSDP= 0.549D-06. 4-point extrapolation. It= 26 PL= 0.111D-06 DiagD=F ESCF= 3.031178 Diff= 0.259D-08 RMSDP= 0.352D-06. It= 27 PL= 0.172D-06 DiagD=F ESCF= 3.031178 Diff=-0.112D-08 RMSDP= 0.142D-05. It= 28 PL= 0.754D-07 DiagD=F ESCF= 3.031178 Diff=-0.565D-08 RMSDP= 0.165D-06. It= 29 PL= 0.149D-06 DiagD=F ESCF= 3.031178 Diff= 0.595D-08 RMSDP= 0.202D-06. It= 30 PL= 0.671D-07 DiagD=F ESCF= 3.031178 Diff=-0.177D-09 RMSDP= 0.272D-06. It= 31 PL= 0.318D-07 DiagD=F ESCF= 3.031178 Diff=-0.263D-09 RMSDP= 0.728D-07. Energy= 0.111395915630 NIter= 32. Dipole moment= 0.198151 -0.001604 0.049384 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008351188 0.000141684 -0.003416191 2 1 0.000123439 -0.000525649 0.000966306 3 6 -0.007603953 0.000073852 0.004710969 4 1 0.000707792 -0.000491062 0.000646914 5 6 -0.002301844 -0.012609763 0.003791998 6 1 -0.001090747 0.000439126 0.000611209 7 6 0.004441379 -0.012642787 0.000440619 8 1 0.001101834 0.000464864 -0.000526112 9 1 -0.001843022 -0.001045932 -0.000296944 10 1 0.000843586 -0.001052906 -0.001680960 11 6 -0.002867896 0.013007132 -0.001829177 12 1 0.001058426 0.000642785 0.000508052 13 1 0.000158778 -0.000115429 -0.001119227 14 6 0.000149214 0.013157398 -0.003437261 15 1 -0.000219599 0.000654496 0.001160414 16 1 -0.001008576 -0.000097808 -0.000530609 ------------------------------------------------------------------- Cartesian Forces: Max 0.013157398 RMS 0.004346679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007682165 RMS 0.001904760 Search for a saddle point. Step number 2 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.02772 0.00652 0.01884 0.01920 0.01966 Eigenvalues --- 0.02157 0.02253 0.02389 0.02428 0.02455 Eigenvalues --- 0.02470 0.02654 0.02657 0.02720 0.02729 Eigenvalues --- 0.04011 0.10057 0.13541 0.14667 0.14968 Eigenvalues --- 0.15167 0.15377 0.15845 0.15857 0.15946 Eigenvalues --- 0.15970 0.16160 0.20217 0.31480 0.31907 Eigenvalues --- 0.31975 0.32526 0.32928 0.33090 0.33433 Eigenvalues --- 0.33461 0.33659 0.33768 0.40754 0.49377 Eigenvalues --- 0.49699 0.520751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00084 0.10759 -0.06437 0.17777 -0.03185 R6 R7 R8 R9 R10 1 0.00087 -0.06445 0.17977 -0.02978 -0.01434 R11 R12 R13 R14 R15 1 -0.00448 0.39586 0.09754 0.11545 0.30361 R16 R17 R18 R19 R20 1 -0.01417 -0.00462 0.39661 0.09899 0.11727 R21 R22 R23 R24 R25 1 0.30315 0.06729 0.06703 -0.00590 -0.00682 R26 R27 R28 A1 A2 1 -0.09260 -0.00575 -0.00678 -0.04412 -0.01084 A3 A4 A5 A6 A7 1 0.05809 -0.04418 0.05846 -0.01102 0.04156 A8 A9 A10 A11 A12 1 0.03143 0.00622 0.04132 0.03166 0.00649 A13 A14 A15 A16 A17 1 0.00040 0.04099 0.04503 0.04058 0.04468 A18 D1 D2 D3 D4 1 0.00024 0.00081 -0.01638 0.01719 0.00000 D5 D6 D7 D8 D9 1 0.07613 -0.19748 0.06269 -0.21091 -0.06197 D10 D11 D12 D13 D14 1 0.21187 -0.07627 0.19757 0.00223 0.26555 D15 D16 1 -0.26450 -0.00118 RFO step: Lambda0=2.624732435D-03 Lambda=-1.27811715D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.04045478 RMS(Int)= 0.00103609 Iteration 2 RMS(Cart)= 0.00110429 RMS(Int)= 0.00025396 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00025396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08027 0.00097 0.00000 0.00272 0.00272 2.08299 R2 2.67909 -0.00768 0.00000 -0.04738 -0.04726 2.63183 R3 2.58443 -0.00006 0.00000 0.01469 0.01475 2.59919 R4 5.10754 0.00301 0.00000 -0.02328 -0.02330 5.08424 R5 5.14032 0.00044 0.00000 0.03017 0.03019 5.17051 R6 2.08030 0.00095 0.00000 0.00265 0.00265 2.08296 R7 2.58460 -0.00016 0.00000 0.01441 0.01446 2.59906 R8 5.10916 0.00298 0.00000 -0.02852 -0.02858 5.08059 R9 5.14361 0.00035 0.00000 0.02534 0.02540 5.16901 R10 2.07409 0.00102 0.00000 0.00451 0.00461 2.07871 R11 2.07497 0.00042 0.00000 0.00378 0.00376 2.07874 R12 4.05039 0.00389 0.00000 -0.08181 -0.08180 3.96859 R13 4.49893 0.00205 0.00000 0.01093 0.01096 4.50990 R14 4.50437 0.00218 0.00000 -0.00975 -0.00966 4.49471 R15 4.92692 0.00047 0.00000 -0.13280 -0.13298 4.79395 R16 2.07416 0.00098 0.00000 0.00433 0.00440 2.07856 R17 2.07500 0.00042 0.00000 0.00366 0.00368 2.07869 R18 4.05039 0.00393 0.00000 -0.08637 -0.08640 3.96399 R19 4.49959 0.00203 0.00000 0.00663 0.00669 4.50628 R20 4.50627 0.00215 0.00000 -0.01561 -0.01553 4.49074 R21 4.92751 0.00049 0.00000 -0.13598 -0.13611 4.79140 R22 4.42463 0.00332 0.00000 0.04408 0.04405 4.46868 R23 4.42538 0.00334 0.00000 0.04656 0.04659 4.47197 R24 2.07486 0.00036 0.00000 0.00317 0.00312 2.07798 R25 2.07620 0.00019 0.00000 0.00324 0.00320 2.07940 R26 2.58296 0.00221 0.00000 0.02840 0.02828 2.61124 R27 2.07485 0.00034 0.00000 0.00304 0.00302 2.07787 R28 2.07620 0.00018 0.00000 0.00315 0.00311 2.07932 A1 2.04668 0.00016 0.00000 0.01868 0.01859 2.06527 A2 2.09044 0.00032 0.00000 0.01187 0.01175 2.10219 A3 2.12941 -0.00024 0.00000 -0.02971 -0.02948 2.09993 A4 2.04655 0.00021 0.00000 0.01898 0.01888 2.06543 A5 2.12962 -0.00032 0.00000 -0.03043 -0.03021 2.09940 A6 2.09051 0.00034 0.00000 0.01177 0.01168 2.10218 A7 2.09877 0.00102 0.00000 -0.00135 -0.00183 2.09694 A8 2.13816 -0.00098 0.00000 -0.01634 -0.01672 2.12144 A9 1.99683 0.00074 0.00000 0.00254 0.00212 1.99895 A10 2.09851 0.00106 0.00000 -0.00161 -0.00208 2.09643 A11 2.13810 -0.00099 0.00000 -0.01631 -0.01673 2.12137 A12 1.99690 0.00072 0.00000 0.00245 0.00201 1.99891 A13 2.01305 -0.00072 0.00000 -0.00489 -0.00565 2.00740 A14 2.10544 0.00082 0.00000 -0.00744 -0.00809 2.09736 A15 2.10561 0.00108 0.00000 -0.00956 -0.01018 2.09543 A16 2.10523 0.00084 0.00000 -0.00647 -0.00700 2.09823 A17 2.10547 0.00110 0.00000 -0.00845 -0.00894 2.09654 A18 2.01320 -0.00073 0.00000 -0.00462 -0.00522 2.00798 D1 0.00109 -0.00003 0.00000 -0.00205 -0.00207 -0.00098 D2 -2.94567 -0.00141 0.00000 -0.00549 -0.00558 -2.95125 D3 2.94700 0.00140 0.00000 0.00444 0.00447 2.95146 D4 0.00024 0.00002 0.00000 0.00100 0.00096 0.00120 D5 -0.00673 0.00115 0.00000 0.01423 0.01420 0.00747 D6 -2.79704 -0.00168 0.00000 0.06574 0.06568 -2.73135 D7 -2.94787 -0.00029 0.00000 0.00700 0.00691 -2.94095 D8 0.54501 -0.00313 0.00000 0.05852 0.05840 0.60341 D9 2.94888 0.00023 0.00000 -0.00937 -0.00931 2.93957 D10 -0.54480 0.00309 0.00000 -0.06186 -0.06178 -0.60658 D11 0.00690 -0.00117 0.00000 -0.01352 -0.01353 -0.00663 D12 2.79640 0.00169 0.00000 -0.06600 -0.06600 2.73040 D13 0.00010 -0.00006 0.00000 -0.00437 -0.00431 -0.00421 D14 2.76182 0.00352 0.00000 -0.06555 -0.06516 2.69665 D15 -2.76218 -0.00356 0.00000 0.06420 0.06385 -2.69833 D16 -0.00046 0.00002 0.00000 0.00303 0.00299 0.00253 Item Value Threshold Converged? Maximum Force 0.007682 0.000450 NO RMS Force 0.001905 0.000300 NO Maximum Displacement 0.110866 0.001800 NO RMS Displacement 0.039939 0.001200 NO Predicted change in Energy= 7.243952D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.018437 -0.001695 0.002132 2 1 0 -0.006104 -0.009983 1.104100 3 6 0 1.258719 -0.002078 -0.631366 4 1 0 2.165977 -0.009699 -0.005439 5 6 0 -1.129364 0.231864 -0.718849 6 1 0 -2.080142 0.419288 -0.198363 7 6 0 1.346948 0.232557 -1.983692 8 1 0 2.325937 0.420676 -2.448483 9 1 0 0.570201 -0.116124 -2.680162 10 1 0 -1.237725 -0.115567 -1.756921 11 6 0 0.527155 2.162291 -2.048589 12 1 0 1.409491 2.574282 -1.537797 13 1 0 0.584818 2.159239 -3.147443 14 6 0 -0.703443 2.165054 -1.420080 15 1 0 -0.805564 2.575420 -0.405091 16 1 0 -1.628110 2.161801 -2.016483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102273 0.000000 3 C 1.392702 2.147483 0.000000 4 H 2.147569 2.439060 1.102253 0.000000 5 C 1.375431 2.154842 2.401109 3.380323 0.000000 6 H 2.149758 2.486426 3.393086 4.272093 1.100005 7 C 2.400689 3.379946 1.375363 2.154758 2.780638 8 H 3.392414 4.271385 2.149324 2.485815 3.868643 9 H 2.740846 3.829365 2.164401 3.116404 2.618467 10 H 2.164527 3.116645 2.740800 3.829372 1.100020 11 C 3.024415 3.865564 2.688532 3.402608 2.870333 12 H 3.307880 3.957518 2.735321 3.097958 3.550125 13 H 3.861379 4.809400 3.384683 4.132378 3.542777 14 C 2.690464 3.404195 3.027971 3.868375 2.100085 15 H 2.736116 3.098564 3.309979 3.958866 2.386534 16 H 3.386242 4.133471 3.864545 4.811945 2.378499 6 7 8 9 10 6 H 0.000000 7 C 3.868748 0.000000 8 H 4.947381 1.099928 0.000000 9 H 3.670192 1.099993 1.850525 0.000000 10 H 1.850632 2.617852 3.669538 2.030018 0.000000 11 C 3.641345 2.097652 2.535499 2.364722 2.896293 12 H 4.314582 2.384619 2.511422 3.041001 3.780352 13 H 4.338953 2.376397 2.557858 2.322894 3.229545 14 C 2.536847 2.873378 3.643846 2.900646 2.366464 15 H 2.513203 3.551661 4.315631 3.783264 3.042305 16 H 2.558563 3.545987 4.341962 3.234498 2.325119 11 12 13 14 15 11 C 0.000000 12 H 1.099619 0.000000 13 H 1.100371 1.855615 0.000000 14 C 1.381811 2.155415 2.154863 0.000000 15 H 2.155899 2.487869 3.102719 1.099559 0.000000 16 H 2.155504 3.102629 2.485182 1.100326 1.855869 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 1.242240 0.705478 -0.289372 2 1 0 1.810539 1.233166 -1.072690 3 6 0 1.253328 -0.687180 -0.289446 4 1 0 1.829126 -1.205824 -1.073300 5 6 0 0.368418 1.392795 0.520468 6 1 0 0.225860 2.475229 0.386210 7 6 0 0.389362 -1.387764 0.519484 8 1 0 0.263207 -2.472011 0.384076 9 1 0 0.102172 -1.015253 1.513839 10 1 0 0.085912 1.014700 1.514087 11 6 0 -1.434952 -0.701141 -0.255481 12 1 0 -1.266217 -1.253080 -1.191459 13 1 0 -1.983420 -1.256756 0.519949 14 6 0 -1.447911 0.680608 -0.256766 15 1 0 -1.285706 1.234712 -1.192548 16 1 0 -2.004387 1.228337 0.518506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4418571 3.9039533 2.5027825 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 125.6801045086 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= 101.356807 Diff= 0.970D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 20.038434 Diff=-0.813D+02 RMSDP= 0.456D-01. It= 3 PL= 0.234D-01 DiagD=F ESCF= 6.012665 Diff=-0.140D+02 RMSDP= 0.411D-01. It= 4 PL= 0.601D-02 DiagD=F ESCF= -0.677079 Diff=-0.669D+01 RMSDP= 0.665D-02. It= 5 PL= 0.426D-02 DiagD=F ESCF= 3.109809 Diff= 0.379D+01 RMSDP= 0.301D-02. It= 6 PL= 0.152D-02 DiagD=F ESCF= 3.058054 Diff=-0.518D-01 RMSDP= 0.140D-02. It= 7 PL= 0.427D-03 DiagD=F ESCF= 3.049187 Diff=-0.887D-02 RMSDP= 0.379D-03. It= 8 PL= 0.142D-03 DiagD=F ESCF= 3.051027 Diff= 0.184D-02 RMSDP= 0.254D-03. It= 9 PL= 0.835D-04 DiagD=F ESCF= 3.050722 Diff=-0.305D-03 RMSDP= 0.419D-03. It= 10 PL= 0.462D-04 DiagD=F ESCF= 3.050147 Diff=-0.575D-03 RMSDP= 0.937D-04. It= 11 PL= 0.252D-04 DiagD=F ESCF= 3.050390 Diff= 0.243D-03 RMSDP= 0.554D-04. 3-point extrapolation. It= 12 PL= 0.147D-04 DiagD=F ESCF= 3.050375 Diff=-0.148D-04 RMSDP= 0.989D-04. It= 13 PL= 0.551D-04 DiagD=F ESCF= 3.050355 Diff=-0.200D-04 RMSDP= 0.665D-04. It= 14 PL= 0.240D-04 DiagD=F ESCF= 3.050391 Diff= 0.357D-04 RMSDP= 0.568D-04. It= 15 PL= 0.154D-04 DiagD=F ESCF= 3.050376 Diff=-0.151D-04 RMSDP= 0.123D-03. It= 16 PL= 0.115D-04 DiagD=F ESCF= 3.050331 Diff=-0.455D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.491D-05 DiagD=F ESCF= 3.050358 Diff= 0.274D-04 RMSDP= 0.708D-05. It= 18 PL= 0.161D-05 DiagD=F ESCF= 3.050360 Diff= 0.224D-05 RMSDP= 0.732D-05. It= 19 PL= 0.138D-05 DiagD=F ESCF= 3.050358 Diff=-0.267D-05 RMSDP= 0.351D-05. It= 20 PL= 0.839D-06 DiagD=F ESCF= 3.050358 Diff=-0.258D-07 RMSDP= 0.252D-05. 3-point extrapolation. It= 21 PL= 0.644D-06 DiagD=F ESCF= 3.050358 Diff=-0.306D-07 RMSDP= 0.635D-05. It= 22 PL= 0.272D-05 DiagD=F ESCF= 3.050358 Diff=-0.166D-07 RMSDP= 0.269D-05. It= 23 PL= 0.982D-06 DiagD=F ESCF= 3.050358 Diff= 0.333D-07 RMSDP= 0.227D-05. It= 24 PL= 0.578D-06 DiagD=F ESCF= 3.050358 Diff=-0.241D-07 RMSDP= 0.491D-05. It= 25 PL= 0.434D-06 DiagD=F ESCF= 3.050357 Diff=-0.728D-07 RMSDP= 0.628D-06. 4-point extrapolation. It= 26 PL= 0.195D-06 DiagD=F ESCF= 3.050358 Diff= 0.439D-07 RMSDP= 0.281D-06. It= 27 PL= 0.634D-07 DiagD=F ESCF= 3.050358 Diff= 0.349D-08 RMSDP= 0.293D-06. It= 28 PL= 0.533D-07 DiagD=F ESCF= 3.050358 Diff=-0.418D-08 RMSDP= 0.138D-06. It= 29 PL= 0.367D-07 DiagD=F ESCF= 3.050358 Diff=-0.254D-10 RMSDP= 0.988D-07. Energy= 0.112100770635 NIter= 30. Dipole moment= -0.227553 -0.001930 0.045136 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005424777 -0.002171674 0.008354225 2 1 -0.000997707 -0.000625409 -0.000287518 3 6 0.003440118 -0.001973846 0.009492598 4 1 0.000351236 -0.000667273 -0.000958483 5 6 -0.012353012 0.005458285 -0.003095864 6 1 -0.000129392 -0.001377610 0.000241023 7 6 0.004668847 0.005340580 -0.011940439 8 1 0.000336079 -0.001347589 -0.000034569 9 1 0.000035511 -0.001152612 -0.000808640 10 1 -0.000668101 -0.001107237 -0.000398456 11 6 0.004982771 -0.001849759 -0.002553087 12 1 -0.000199595 0.001201032 0.000275331 13 1 -0.000458313 0.000806375 -0.000355323 14 6 -0.004812785 -0.002609658 0.002686963 15 1 0.000339967 0.001254735 -0.000057292 16 1 0.000039601 0.000821662 -0.000560469 ------------------------------------------------------------------- Cartesian Forces: Max 0.012353012 RMS 0.003770801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012409405 RMS 0.002927876 Search for a saddle point. Step number 3 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.06517 0.00673 0.01853 0.01925 0.01966 Eigenvalues --- 0.02257 0.02325 0.02391 0.02437 0.02475 Eigenvalues --- 0.02615 0.02685 0.02764 0.02815 0.02996 Eigenvalues --- 0.04028 0.10639 0.13635 0.14642 0.14891 Eigenvalues --- 0.15176 0.15413 0.15838 0.15840 0.15900 Eigenvalues --- 0.15945 0.16266 0.20325 0.31221 0.31580 Eigenvalues --- 0.31799 0.32555 0.32881 0.32938 0.33433 Eigenvalues --- 0.33464 0.33624 0.33769 0.41074 0.49195 Eigenvalues --- 0.49798 0.521411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00302 0.04239 -0.12804 0.17842 -0.06202 R6 R7 R8 R9 R10 1 0.00299 -0.12922 0.17899 -0.06327 -0.00520 R11 R12 R13 R14 R15 1 -0.01375 0.37722 0.09201 0.10185 0.22374 R16 R17 R18 R19 R20 1 -0.00632 -0.01390 0.38230 0.09139 0.10431 R21 R22 R23 R24 R25 1 0.23265 0.05604 0.05780 -0.00983 -0.00986 R26 R27 R28 A1 A2 1 -0.11748 -0.01027 -0.00967 -0.02876 0.02495 A3 A4 A5 A6 A7 1 0.00621 -0.02797 0.00461 0.02556 0.04172 A8 A9 A10 A11 A12 1 0.03603 0.01537 0.04219 0.03629 0.01583 A13 A14 A15 A16 A17 1 -0.00119 0.06131 0.05657 0.06154 0.05681 A18 D1 D2 D3 D4 1 -0.00162 -0.00029 -0.01592 0.01663 0.00099 D5 D6 D7 D8 D9 1 0.04041 -0.23553 0.02903 -0.24691 -0.03249 D10 D11 D12 D13 D14 1 0.24563 -0.04251 0.23561 -0.00383 0.29873 D15 D16 1 -0.30098 0.00158 RFO step: Lambda0=6.061304270D-04 Lambda=-1.54341924D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02842599 RMS(Int)= 0.00029882 Iteration 2 RMS(Cart)= 0.00043715 RMS(Int)= 0.00004653 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00004653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08299 -0.00026 0.00000 -0.00010 -0.00010 2.08290 R2 2.63183 0.00788 0.00000 0.02523 0.02525 2.65708 R3 2.59919 0.01220 0.00000 0.00775 0.00783 2.60701 R4 5.08424 -0.00001 0.00000 0.02281 0.02270 5.10694 R5 5.17051 0.00019 0.00000 0.01891 0.01892 5.18943 R6 2.08296 -0.00025 0.00000 -0.00007 -0.00007 2.08288 R7 2.59906 0.01241 0.00000 0.00802 0.00806 2.60712 R8 5.08059 0.00010 0.00000 0.02618 0.02611 5.10670 R9 5.16901 0.00040 0.00000 0.02219 0.02223 5.19124 R10 2.07871 -0.00215 0.00000 -0.00260 -0.00256 2.07615 R11 2.07874 0.00098 0.00000 0.00219 0.00220 2.08093 R12 3.96859 -0.00090 0.00000 0.04775 0.04781 4.01639 R13 4.50990 -0.00109 0.00000 0.01504 0.01507 4.52496 R14 4.49471 -0.00099 0.00000 0.02222 0.02231 4.51702 R15 4.79395 0.00370 0.00000 0.07867 0.07861 4.87255 R16 2.07856 -0.00196 0.00000 -0.00229 -0.00228 2.07629 R17 2.07869 0.00098 0.00000 0.00217 0.00221 2.08089 R18 3.96399 -0.00098 0.00000 0.04859 0.04861 4.01260 R19 4.50628 -0.00097 0.00000 0.01873 0.01879 4.52507 R20 4.49074 -0.00093 0.00000 0.02471 0.02476 4.51550 R21 4.79140 0.00353 0.00000 0.07444 0.07442 4.86581 R22 4.46868 -0.00028 0.00000 0.01059 0.01050 4.47918 R23 4.47197 -0.00041 0.00000 0.00771 0.00768 4.47965 R24 2.07798 0.00078 0.00000 0.00044 0.00041 2.07839 R25 2.07940 0.00076 0.00000 0.00013 0.00010 2.07950 R26 2.61124 0.00697 0.00000 -0.00413 -0.00415 2.60709 R27 2.07787 0.00085 0.00000 0.00061 0.00059 2.07846 R28 2.07932 0.00073 0.00000 0.00013 0.00009 2.07941 A1 2.06527 -0.00068 0.00000 -0.00869 -0.00872 2.05656 A2 2.10219 -0.00233 0.00000 -0.01110 -0.01114 2.09106 A3 2.09993 0.00294 0.00000 0.02220 0.02217 2.12209 A4 2.06543 -0.00077 0.00000 -0.00886 -0.00891 2.05652 A5 2.09940 0.00313 0.00000 0.02286 0.02282 2.12223 A6 2.10218 -0.00240 0.00000 -0.01117 -0.01122 2.09097 A7 2.09694 0.00079 0.00000 0.00367 0.00363 2.10057 A8 2.12144 -0.00019 0.00000 0.00099 0.00097 2.12242 A9 1.99895 -0.00049 0.00000 -0.00111 -0.00112 1.99783 A10 2.09643 0.00078 0.00000 0.00378 0.00376 2.10019 A11 2.12137 -0.00018 0.00000 0.00110 0.00106 2.12243 A12 1.99891 -0.00050 0.00000 -0.00110 -0.00111 1.99780 A13 2.00740 0.00086 0.00000 0.00133 0.00129 2.00870 A14 2.09736 -0.00124 0.00000 0.00066 0.00065 2.09801 A15 2.09543 -0.00088 0.00000 0.00346 0.00346 2.09888 A16 2.09823 -0.00129 0.00000 -0.00044 -0.00044 2.09780 A17 2.09654 -0.00094 0.00000 0.00234 0.00238 2.09892 A18 2.00798 0.00085 0.00000 0.00066 0.00064 2.00862 D1 -0.00098 0.00007 0.00000 0.00111 0.00109 0.00011 D2 -2.95125 0.00057 0.00000 -0.01415 -0.01420 -2.96545 D3 2.95146 -0.00056 0.00000 0.01415 0.01413 2.96559 D4 0.00120 -0.00005 0.00000 -0.00111 -0.00116 0.00004 D5 0.00747 0.00121 0.00000 0.01739 0.01733 0.02480 D6 -2.73135 0.00097 0.00000 0.00722 0.00722 -2.72413 D7 -2.94095 0.00165 0.00000 0.00371 0.00368 -2.93727 D8 0.60341 0.00142 0.00000 -0.00647 -0.00643 0.59698 D9 2.93957 -0.00148 0.00000 -0.00143 -0.00142 2.93815 D10 -0.60658 -0.00127 0.00000 0.00936 0.00929 -0.59729 D11 -0.00663 -0.00116 0.00000 -0.01738 -0.01736 -0.02400 D12 2.73040 -0.00096 0.00000 -0.00659 -0.00665 2.72375 D13 -0.00421 0.00026 0.00000 0.00472 0.00475 0.00054 D14 2.69665 -0.00311 0.00000 0.01154 0.01167 2.70832 D15 -2.69833 0.00324 0.00000 -0.00950 -0.00960 -2.70793 D16 0.00253 -0.00013 0.00000 -0.00269 -0.00268 -0.00015 Item Value Threshold Converged? Maximum Force 0.012409 0.000450 NO RMS Force 0.002928 0.000300 NO Maximum Displacement 0.093221 0.001800 NO RMS Displacement 0.028703 0.001200 NO Predicted change in Energy=-4.764443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009932 -0.004963 0.001894 2 1 0 -0.004585 -0.030398 1.103727 3 6 0 1.261806 -0.004034 -0.638285 4 1 0 2.163605 -0.028894 -0.005026 5 6 0 -1.157769 0.230167 -0.694099 6 1 0 -2.097367 0.415239 -0.155639 7 6 0 1.381034 0.232090 -1.992319 8 1 0 2.367817 0.417712 -2.438410 9 1 0 0.613714 -0.104830 -2.706644 10 1 0 -1.287056 -0.106091 -1.734685 11 6 0 0.522926 2.173230 -2.058237 12 1 0 1.405194 2.584643 -1.546396 13 1 0 0.584497 2.160577 -3.156865 14 6 0 -0.705746 2.171874 -1.430782 15 1 0 -0.808982 2.582729 -0.415767 16 1 0 -1.631789 2.158274 -2.024991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102222 0.000000 3 C 1.406065 2.153845 0.000000 4 H 2.153817 2.435238 1.102214 0.000000 5 C 1.379572 2.151721 2.431524 3.401979 0.000000 6 H 2.154553 2.482807 3.419471 4.286703 1.098652 7 C 2.431666 3.402108 1.379629 2.151711 2.851474 8 H 3.419555 4.286704 2.154433 2.482442 3.937963 9 H 2.776815 3.860927 2.169860 3.115552 2.701983 10 H 2.169818 3.115613 2.776546 3.860665 1.101183 11 C 3.041682 3.890021 2.702349 3.428827 2.908798 12 H 3.324156 3.981089 2.747085 3.127552 3.583119 13 H 3.872653 4.827011 3.389326 4.149874 3.581507 14 C 2.702475 3.430068 3.038731 3.887072 2.125383 15 H 2.746126 3.127994 3.320997 3.978135 2.394508 16 H 3.388673 4.150536 3.869292 4.823793 2.390306 6 7 8 9 10 6 H 0.000000 7 C 3.937793 0.000000 8 H 5.014870 1.098723 0.000000 9 H 3.758731 1.101161 1.849831 0.000000 10 H 1.849804 2.701749 3.758683 2.134862 0.000000 11 C 3.684611 2.123375 2.574878 2.370281 2.928486 12 H 4.348386 2.394564 2.533362 3.034120 3.810999 13 H 4.387022 2.389498 2.594992 2.309896 3.265439 14 C 2.578443 2.903917 3.679564 2.924411 2.370528 15 H 2.534880 3.578714 4.344012 3.807251 3.032797 16 H 2.597963 3.576082 4.381475 3.260150 2.308781 11 12 13 14 15 11 C 0.000000 12 H 1.099836 0.000000 13 H 1.100425 1.856606 0.000000 14 C 1.379615 2.154022 2.155045 0.000000 15 H 2.153922 2.486142 3.103807 1.099871 0.000000 16 H 2.155024 3.103886 2.488588 1.100375 1.856549 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 -1.261931 -0.680468 -0.285984 2 1 0 -1.859411 -1.183588 -1.063662 3 6 0 -1.235457 0.725347 -0.285397 4 1 0 -1.813649 1.251220 -1.062590 5 6 0 -0.413626 -1.419515 0.512393 6 1 0 -0.313049 -2.503137 0.361780 7 6 0 -0.359939 1.431453 0.513514 8 1 0 -0.219629 2.510863 0.363916 9 1 0 -0.066549 1.067281 1.510438 10 1 0 -0.106598 -1.067204 1.509496 11 6 0 1.466005 0.664545 -0.252320 12 1 0 1.311220 1.220697 -1.188469 13 1 0 2.019131 1.208915 0.527839 14 6 0 1.440112 -0.714827 -0.252015 15 1 0 1.265043 -1.265016 -1.188155 16 1 0 1.972508 -1.279237 0.528256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3366322 3.8774150 2.4494751 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 124.9196634550 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= 100.702497 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.411D-01 DiagD=T ESCF= 19.737843 Diff=-0.810D+02 RMSDP= 0.453D-01. It= 3 PL= 0.227D-01 DiagD=F ESCF= 5.984980 Diff=-0.138D+02 RMSDP= 0.420D-01. It= 4 PL= 0.586D-02 DiagD=F ESCF= -0.862973 Diff=-0.685D+01 RMSDP= 0.716D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.116001 Diff= 0.398D+01 RMSDP= 0.331D-02. It= 6 PL= 0.174D-02 DiagD=F ESCF= 3.054016 Diff=-0.620D-01 RMSDP= 0.181D-02. It= 7 PL= 0.464D-03 DiagD=F ESCF= 3.039836 Diff=-0.142D-01 RMSDP= 0.619D-03. It= 8 PL= 0.171D-03 DiagD=F ESCF= 3.041863 Diff= 0.203D-02 RMSDP= 0.422D-03. It= 9 PL= 0.125D-03 DiagD=F ESCF= 3.041035 Diff=-0.828D-03 RMSDP= 0.780D-03. It= 10 PL= 0.763D-04 DiagD=F ESCF= 3.039134 Diff=-0.190D-02 RMSDP= 0.142D-03. It= 11 PL= 0.283D-04 DiagD=F ESCF= 3.040099 Diff= 0.965D-03 RMSDP= 0.739D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.040073 Diff=-0.263D-04 RMSDP= 0.112D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.040030 Diff=-0.426D-04 RMSDP= 0.285D-04. 4-point extrapolation. It= 14 PL= 0.562D-05 DiagD=F ESCF= 3.040045 Diff= 0.153D-04 RMSDP= 0.177D-04. It= 15 PL= 0.754D-05 DiagD=F ESCF= 3.040045 Diff=-0.464D-06 RMSDP= 0.738D-04. It= 16 PL= 0.330D-05 DiagD=F ESCF= 3.040028 Diff=-0.169D-04 RMSDP= 0.551D-05. It= 17 PL= 0.749D-05 DiagD=F ESCF= 3.040043 Diff= 0.147D-04 RMSDP= 0.809D-05. It= 18 PL= 0.277D-05 DiagD=F ESCF= 3.040042 Diff=-0.288D-06 RMSDP= 0.103D-04. 3-point extrapolation. It= 19 PL= 0.117D-05 DiagD=F ESCF= 3.040042 Diff=-0.366D-06 RMSDP= 0.327D-05. It= 20 PL= 0.116D-05 DiagD=F ESCF= 3.040042 Diff= 0.120D-06 RMSDP= 0.177D-05. It= 21 PL= 0.435D-06 DiagD=F ESCF= 3.040042 Diff=-0.564D-07 RMSDP= 0.197D-05. It= 22 PL= 0.304D-06 DiagD=F ESCF= 3.040042 Diff=-0.145D-07 RMSDP= 0.743D-06. 4-point extrapolation. It= 23 PL= 0.167D-06 DiagD=F ESCF= 3.040042 Diff= 0.183D-08 RMSDP= 0.509D-06. It= 24 PL= 0.305D-06 DiagD=F ESCF= 3.040042 Diff=-0.378D-08 RMSDP= 0.206D-05. It= 25 PL= 0.968D-07 DiagD=F ESCF= 3.040042 Diff=-0.115D-07 RMSDP= 0.219D-06. It= 26 PL= 0.239D-06 DiagD=F ESCF= 3.040042 Diff= 0.134D-07 RMSDP= 0.283D-06. It= 27 PL= 0.938D-07 DiagD=F ESCF= 3.040042 Diff=-0.351D-09 RMSDP= 0.384D-06. It= 28 PL= 0.461D-07 DiagD=F ESCF= 3.040042 Diff=-0.505D-09 RMSDP= 0.112D-06. It= 29 PL= 0.341D-07 DiagD=F ESCF= 3.040042 Diff= 0.150D-09 RMSDP= 0.696D-07. Energy= 0.111721673485 NIter= 30. Dipole moment= 0.210030 -0.003626 0.051448 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004330730 -0.000521466 -0.003429775 2 1 -0.000219217 0.000303929 -0.000322959 3 6 -0.005290359 -0.000587291 0.001554428 4 1 -0.000130442 0.000299340 -0.000365481 5 6 0.001731681 -0.002967478 0.000539672 6 1 0.000107644 -0.000362659 0.000545359 7 6 -0.000395591 -0.002958962 0.001672385 8 1 0.000377966 -0.000419440 0.000400029 9 1 -0.000363680 0.000270563 0.000789695 10 1 0.000845080 0.000278440 0.000192133 11 6 -0.001075042 0.003310982 -0.000523115 12 1 -0.000192723 0.000090696 0.000159879 13 1 -0.000281857 -0.000198862 0.000136179 14 6 0.000051913 0.003623917 -0.001111710 15 1 0.000239725 0.000064935 -0.000077406 16 1 0.000264172 -0.000226643 -0.000159316 ------------------------------------------------------------------- Cartesian Forces: Max 0.005290359 RMS 0.001551829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007082329 RMS 0.001228348 Search for a saddle point. Step number 4 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07162 0.00673 0.00847 0.01924 0.01966 Eigenvalues --- 0.02201 0.02255 0.02389 0.02407 0.02471 Eigenvalues --- 0.02518 0.02678 0.02745 0.02800 0.03156 Eigenvalues --- 0.04044 0.11877 0.13703 0.14631 0.14906 Eigenvalues --- 0.15154 0.15410 0.15796 0.15866 0.15921 Eigenvalues --- 0.16025 0.16672 0.20261 0.31335 0.31729 Eigenvalues --- 0.31836 0.32548 0.32885 0.32997 0.33433 Eigenvalues --- 0.33467 0.33687 0.33768 0.42896 0.49341 Eigenvalues --- 0.50933 0.549871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00098 0.02949 -0.12340 0.20259 0.00929 R6 R7 R8 R9 R10 1 0.00100 -0.12410 0.20874 0.01267 -0.00435 R11 R12 R13 R14 R15 1 -0.01406 0.38642 0.12179 0.13623 0.29398 R16 R17 R18 R19 R20 1 -0.00580 -0.01386 0.39464 0.12813 0.14326 R21 R22 R23 R24 R25 1 0.29602 0.08653 0.08233 -0.01108 -0.01127 R26 R27 R28 A1 A2 1 -0.11635 -0.01169 -0.01105 -0.02744 0.01032 A3 A4 A5 A6 A7 1 0.02451 -0.02662 0.02309 0.01133 0.03007 A8 A9 A10 A11 A12 1 0.02589 0.01565 0.03181 0.02575 0.01594 A13 A14 A15 A16 A17 1 -0.00249 0.05330 0.04961 0.05254 0.04845 A18 D1 D2 D3 D4 1 -0.00325 0.00121 -0.05024 0.04988 -0.00157 D5 D6 D7 D8 D9 1 0.05927 -0.16036 0.01333 -0.20630 -0.01409 D10 D11 D12 D13 D14 1 0.21052 -0.06283 0.16178 0.00445 0.26207 D15 D16 1 -0.26096 -0.00335 RFO step: Lambda0=1.318385754D-04 Lambda=-3.39308877D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01765962 RMS(Int)= 0.00022757 Iteration 2 RMS(Cart)= 0.00019990 RMS(Int)= 0.00013598 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08290 -0.00033 0.00000 -0.00168 -0.00168 2.08122 R2 2.65708 -0.00708 0.00000 -0.02561 -0.02559 2.63149 R3 2.60701 -0.00285 0.00000 0.00217 0.00216 2.60917 R4 5.10694 0.00097 0.00000 0.01878 0.01879 5.12573 R5 5.18943 0.00041 0.00000 0.05359 0.05364 5.24307 R6 2.08288 -0.00032 0.00000 -0.00163 -0.00163 2.08125 R7 2.60712 -0.00279 0.00000 0.00260 0.00258 2.60971 R8 5.10670 0.00093 0.00000 0.01884 0.01883 5.12553 R9 5.19124 0.00028 0.00000 0.05115 0.05122 5.24246 R10 2.07615 0.00051 0.00000 0.00023 0.00023 2.07638 R11 2.08093 -0.00063 0.00000 -0.00106 -0.00109 2.07984 R12 4.01639 0.00066 0.00000 -0.02317 -0.02321 3.99318 R13 4.52496 0.00079 0.00000 0.01908 0.01900 4.54396 R14 4.51702 0.00086 0.00000 0.00791 0.00791 4.52493 R15 4.87255 -0.00067 0.00000 -0.00366 -0.00367 4.86888 R16 2.07629 0.00040 0.00000 0.00004 0.00005 2.07633 R17 2.08089 -0.00059 0.00000 -0.00069 -0.00072 2.08018 R18 4.01260 0.00076 0.00000 -0.01857 -0.01861 3.99399 R19 4.52507 0.00072 0.00000 0.01903 0.01895 4.54402 R20 4.51550 0.00083 0.00000 0.00989 0.00988 4.52538 R21 4.86581 -0.00049 0.00000 0.00393 0.00393 4.86974 R22 4.47918 0.00056 0.00000 0.00938 0.00944 4.48863 R23 4.47965 0.00060 0.00000 0.00781 0.00789 4.48754 R24 2.07839 -0.00045 0.00000 -0.00060 -0.00058 2.07781 R25 2.07950 -0.00053 0.00000 -0.00061 -0.00060 2.07890 R26 2.60709 -0.00120 0.00000 0.00675 0.00672 2.61382 R27 2.07846 -0.00053 0.00000 -0.00086 -0.00084 2.07762 R28 2.07941 -0.00053 0.00000 -0.00061 -0.00061 2.07880 A1 2.05656 0.00074 0.00000 0.01097 0.01094 2.06750 A2 2.09106 0.00006 0.00000 -0.00019 -0.00023 2.09083 A3 2.12209 -0.00072 0.00000 -0.00912 -0.00910 2.11300 A4 2.05652 0.00078 0.00000 0.01094 0.01091 2.06743 A5 2.12223 -0.00081 0.00000 -0.00927 -0.00926 2.11297 A6 2.09097 0.00011 0.00000 0.00017 0.00013 2.09110 A7 2.10057 -0.00065 0.00000 -0.00939 -0.00978 2.09078 A8 2.12242 -0.00037 0.00000 -0.00985 -0.01021 2.11221 A9 1.99783 0.00091 0.00000 0.00264 0.00222 2.00004 A10 2.10019 -0.00058 0.00000 -0.00830 -0.00867 2.09152 A11 2.12243 -0.00041 0.00000 -0.01031 -0.01066 2.11177 A12 1.99780 0.00090 0.00000 0.00248 0.00208 1.99988 A13 2.00870 0.00019 0.00000 0.00119 0.00106 2.00976 A14 2.09801 0.00012 0.00000 -0.00578 -0.00597 2.09204 A15 2.09888 0.00021 0.00000 -0.00646 -0.00658 2.09230 A16 2.09780 0.00018 0.00000 -0.00549 -0.00567 2.09212 A17 2.09892 0.00023 0.00000 -0.00671 -0.00683 2.09209 A18 2.00862 0.00019 0.00000 0.00138 0.00126 2.00988 D1 0.00011 -0.00002 0.00000 0.00034 0.00033 0.00044 D2 -2.96545 -0.00050 0.00000 -0.01166 -0.01173 -2.97718 D3 2.96559 0.00050 0.00000 0.01111 0.01116 2.97676 D4 0.00004 0.00002 0.00000 -0.00089 -0.00090 -0.00086 D5 0.02480 -0.00061 0.00000 -0.01095 -0.01088 0.01392 D6 -2.72413 -0.00047 0.00000 0.03858 0.03845 -2.68568 D7 -2.93727 -0.00120 0.00000 -0.02300 -0.02294 -2.96021 D8 0.59698 -0.00106 0.00000 0.02652 0.02639 0.62337 D9 2.93815 0.00110 0.00000 0.02268 0.02262 2.96077 D10 -0.59729 0.00102 0.00000 -0.02530 -0.02518 -0.62247 D11 -0.02400 0.00055 0.00000 0.00941 0.00934 -0.01465 D12 2.72375 0.00047 0.00000 -0.03857 -0.03845 2.68530 D13 0.00054 -0.00014 0.00000 -0.00062 -0.00061 -0.00007 D14 2.70832 0.00152 0.00000 -0.02889 -0.02885 2.67947 D15 -2.70793 -0.00159 0.00000 0.02835 0.02831 -2.67961 D16 -0.00015 0.00008 0.00000 0.00008 0.00008 -0.00007 Item Value Threshold Converged? Maximum Force 0.007082 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.047729 0.001800 NO RMS Displacement 0.017704 0.001200 NO Predicted change in Energy=-1.049614D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019345 -0.006959 0.004364 2 1 0 -0.008126 -0.051061 1.104472 3 6 0 1.259516 -0.006384 -0.628960 4 1 0 2.166803 -0.050479 -0.006174 5 6 0 -1.141278 0.240001 -0.701566 6 1 0 -2.084104 0.404347 -0.161773 7 6 0 1.367846 0.240224 -1.983435 8 1 0 2.357393 0.405088 -2.431614 9 1 0 0.599585 -0.114548 -2.687447 10 1 0 -1.261799 -0.114110 -1.736657 11 6 0 0.521757 2.175435 -2.061452 12 1 0 1.396527 2.605803 -1.552996 13 1 0 0.575632 2.169547 -3.160222 14 6 0 -0.709853 2.175366 -1.431927 15 1 0 -0.810203 2.605564 -0.425150 16 1 0 -1.631812 2.169493 -2.031987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101334 0.000000 3 C 1.392525 2.147952 0.000000 4 H 2.147925 2.442099 1.101352 0.000000 5 C 1.380714 2.151865 2.414496 3.392837 0.000000 6 H 2.149714 2.473955 3.400994 4.278000 1.098775 7 C 2.414726 3.393127 1.380997 2.152302 2.817603 8 H 3.401506 4.278744 2.150396 2.475202 3.906535 9 H 2.755740 3.840832 2.164389 3.106365 2.664589 10 H 2.164247 3.106072 2.756017 3.841084 1.100606 11 C 3.046779 3.906550 2.712316 3.447468 2.891519 12 H 3.338942 4.011747 2.774191 3.168883 3.572452 13 H 3.880881 4.843499 3.407295 4.172333 3.565939 14 C 2.712417 3.447132 3.046835 3.906700 2.113101 15 H 2.774511 3.168711 3.338795 4.011567 2.404560 16 H 3.407344 4.171881 3.881070 4.843725 2.394491 6 7 8 9 10 6 H 0.000000 7 C 3.906577 0.000000 8 H 4.987892 1.098748 0.000000 9 H 3.721622 1.100782 1.850773 0.000000 10 H 1.850741 2.664860 3.721703 2.090156 0.000000 11 C 3.679136 2.113526 2.576957 2.375279 2.920373 12 H 4.347034 2.404593 2.557025 3.053262 3.807671 13 H 4.379591 2.394727 2.611294 2.332634 3.258493 14 C 2.576503 2.892364 3.679844 2.921416 2.374701 15 H 2.556863 3.573092 4.347603 3.808478 3.052969 16 H 2.611132 3.566845 4.380249 3.259694 2.332161 11 12 13 14 15 11 C 0.000000 12 H 1.099531 0.000000 13 H 1.100105 1.856707 0.000000 14 C 1.383172 2.153317 2.153952 0.000000 15 H 2.153280 2.478245 3.096977 1.099427 0.000000 16 H 2.153778 3.096875 2.479056 1.100052 1.856644 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 1.255179 0.697791 -0.286619 2 1 0 1.854209 1.223576 -1.046651 3 6 0 1.256718 -0.694733 -0.287183 4 1 0 1.857274 -1.218521 -1.047416 5 6 0 0.379187 1.408981 0.509130 6 1 0 0.274383 2.494026 0.371292 7 6 0 0.382794 -1.408620 0.508917 8 1 0 0.280096 -2.493863 0.371259 9 1 0 0.101212 -1.045170 1.509085 10 1 0 0.097962 1.044984 1.509006 11 6 0 -1.455345 -0.693107 -0.250214 12 1 0 -1.308216 -1.240558 -1.192349 13 1 0 -2.006033 -1.241732 0.528236 14 6 0 -1.456985 0.690064 -0.250362 15 1 0 -1.311113 1.237685 -1.192473 16 1 0 -2.009069 1.237322 0.527987 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013912 3.8556696 2.4578707 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 125.0931360089 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= 100.635043 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.450D-01 DiagD=T ESCF= 19.950403 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.247D-01 DiagD=F ESCF= 5.983418 Diff=-0.140D+02 RMSDP= 0.423D-01. It= 4 PL= 0.607D-02 DiagD=F ESCF= -0.971219 Diff=-0.695D+01 RMSDP= 0.715D-02. It= 5 PL= 0.496D-02 DiagD=F ESCF= 3.114372 Diff= 0.409D+01 RMSDP= 0.336D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050076 Diff=-0.643D-01 RMSDP= 0.169D-02. It= 7 PL= 0.503D-03 DiagD=F ESCF= 3.037449 Diff=-0.126D-01 RMSDP= 0.496D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 3.039890 Diff= 0.244D-02 RMSDP= 0.333D-03. It= 9 PL= 0.104D-03 DiagD=F ESCF= 3.039371 Diff=-0.519D-03 RMSDP= 0.583D-03. It= 10 PL= 0.599D-04 DiagD=F ESCF= 3.038283 Diff=-0.109D-02 RMSDP= 0.119D-03. It= 11 PL= 0.311D-04 DiagD=F ESCF= 3.038788 Diff= 0.505D-03 RMSDP= 0.676D-04. It= 12 PL= 0.188D-04 DiagD=F ESCF= 3.038766 Diff=-0.220D-04 RMSDP= 0.119D-03. It= 13 PL= 0.152D-04 DiagD=F ESCF= 3.038720 Diff=-0.456D-04 RMSDP= 0.240D-04. 4-point extrapolation. It= 14 PL= 0.600D-05 DiagD=F ESCF= 3.038741 Diff= 0.210D-04 RMSDP= 0.140D-04. It= 15 PL= 0.562D-05 DiagD=F ESCF= 3.038743 Diff= 0.131D-05 RMSDP= 0.483D-04. It= 16 PL= 0.220D-05 DiagD=F ESCF= 3.038734 Diff=-0.912D-05 RMSDP= 0.189D-05. It= 17 PL= 0.397D-05 DiagD=F ESCF= 3.038739 Diff= 0.583D-05 RMSDP= 0.339D-05. It= 18 PL= 0.130D-05 DiagD=F ESCF= 3.038739 Diff=-0.499D-07 RMSDP= 0.385D-05. It= 19 PL= 0.635D-06 DiagD=F ESCF= 3.038739 Diff=-0.522D-07 RMSDP= 0.135D-05. It= 20 PL= 0.375D-06 DiagD=F ESCF= 3.038739 Diff= 0.981D-08 RMSDP= 0.879D-06. 3-point extrapolation. It= 21 PL= 0.268D-06 DiagD=F ESCF= 3.038739 Diff=-0.364D-08 RMSDP= 0.201D-05. It= 22 PL= 0.106D-05 DiagD=F ESCF= 3.038739 Diff=-0.258D-08 RMSDP= 0.940D-06. It= 23 PL= 0.344D-06 DiagD=F ESCF= 3.038739 Diff= 0.502D-08 RMSDP= 0.821D-06. It= 24 PL= 0.251D-06 DiagD=F ESCF= 3.038739 Diff=-0.311D-08 RMSDP= 0.194D-05. It= 25 PL= 0.170D-06 DiagD=F ESCF= 3.038739 Diff=-0.110D-07 RMSDP= 0.203D-06. It= 26 PL= 0.928D-07 DiagD=F ESCF= 3.038739 Diff= 0.716D-08 RMSDP= 0.809D-07. Energy= 0.111673800900 NIter= 27. Dipole moment= -0.210884 -0.000396 0.052851 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001133780 -0.001134662 0.003519752 2 1 -0.000238212 0.000407647 0.000531278 3 6 0.002292658 -0.001217741 0.002635244 4 1 0.000562705 0.000443258 0.000077890 5 6 -0.003994776 0.002652349 -0.002488846 6 1 -0.000328630 0.000542259 -0.000043276 7 6 0.000135167 0.002601451 -0.004398338 8 1 0.000157226 0.000542096 -0.000227515 9 1 -0.000293852 0.000470113 -0.000312703 10 1 -0.000092666 0.000416619 -0.000527770 11 6 0.003783675 -0.002601461 -0.001208830 12 1 0.000275873 -0.000029933 0.000106069 13 1 0.000067734 -0.000221891 -0.000207377 14 6 -0.003124848 -0.002652013 0.002277526 15 1 -0.000079871 -0.000003062 0.000346498 16 1 -0.000255962 -0.000215029 -0.000079602 ------------------------------------------------------------------- Cartesian Forces: Max 0.004398338 RMS 0.001655723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005218638 RMS 0.001230958 Search for a saddle point. Step number 5 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.07585 0.00689 0.01257 0.01928 0.01966 Eigenvalues --- 0.02257 0.02389 0.02404 0.02471 0.02513 Eigenvalues --- 0.02702 0.02737 0.02852 0.03011 0.03230 Eigenvalues --- 0.04074 0.11896 0.13713 0.14626 0.14867 Eigenvalues --- 0.15158 0.15396 0.15775 0.15865 0.15910 Eigenvalues --- 0.16023 0.16756 0.20297 0.31232 0.31645 Eigenvalues --- 0.31751 0.32601 0.32846 0.32950 0.33433 Eigenvalues --- 0.33499 0.33674 0.33765 0.43121 0.49249 Eigenvalues --- 0.51068 0.556731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00198 0.04475 -0.14119 0.12462 -0.13568 R6 R7 R8 R9 R10 1 -0.00174 -0.13956 0.12876 -0.12897 -0.01247 R11 R12 R13 R14 R15 1 -0.01708 0.37747 0.05041 0.10073 0.24728 R16 R17 R18 R19 R20 1 -0.01317 -0.01658 0.37572 0.05373 0.10235 R21 R22 R23 R24 R25 1 0.23784 0.04891 0.04921 -0.01326 -0.01389 R26 R27 R28 A1 A2 1 -0.13387 -0.01405 -0.01412 -0.04668 0.01501 A3 A4 A5 A6 A7 1 0.03352 -0.04667 0.03296 0.01561 0.04658 A8 A9 A10 A11 A12 1 0.04600 0.01542 0.04740 0.04588 0.01519 A13 A14 A15 A16 A17 1 0.00013 0.05970 0.06286 0.05922 0.06228 A18 D1 D2 D3 D4 1 -0.00045 0.00081 -0.01376 0.01483 0.00027 D5 D6 D7 D8 D9 1 0.05604 -0.22991 0.04756 -0.23839 -0.04796 D10 D11 D12 D13 D14 1 0.23948 -0.05698 0.23046 0.00243 0.29786 D15 D16 1 -0.29721 -0.00179 RFO step: Lambda0=1.332405984D-04 Lambda=-2.10744584D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754702 RMS(Int)= 0.00006297 Iteration 2 RMS(Cart)= 0.00005157 RMS(Int)= 0.00003916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08122 0.00052 0.00000 0.00119 0.00119 2.08241 R2 2.63149 0.00406 0.00000 0.01031 0.01031 2.64180 R3 2.60917 0.00522 0.00000 0.00170 0.00170 2.61087 R4 5.12573 -0.00006 0.00000 0.00042 0.00042 5.12614 R5 5.24307 -0.00022 0.00000 -0.01360 -0.01360 5.22946 R6 2.08125 0.00049 0.00000 0.00112 0.00112 2.08238 R7 2.60971 0.00482 0.00000 0.00110 0.00110 2.61081 R8 5.12553 -0.00008 0.00000 -0.00067 -0.00066 5.12488 R9 5.24246 -0.00024 0.00000 -0.01380 -0.01380 5.22866 R10 2.07638 0.00035 0.00000 0.00086 0.00087 2.07725 R11 2.07984 0.00053 0.00000 0.00081 0.00081 2.08065 R12 3.99318 -0.00105 0.00000 0.01354 0.01354 4.00672 R13 4.54396 -0.00054 0.00000 -0.00246 -0.00246 4.54150 R14 4.52493 -0.00093 0.00000 -0.00511 -0.00511 4.51982 R15 4.86888 -0.00001 0.00000 -0.00077 -0.00077 4.86811 R16 2.07633 0.00035 0.00000 0.00083 0.00083 2.07716 R17 2.08018 0.00043 0.00000 0.00051 0.00051 2.08068 R18 3.99399 -0.00104 0.00000 0.01102 0.01102 4.00500 R19 4.54402 -0.00051 0.00000 -0.00366 -0.00366 4.54036 R20 4.52538 -0.00089 0.00000 -0.00709 -0.00709 4.51829 R21 4.86974 -0.00006 0.00000 -0.00288 -0.00288 4.86686 R22 4.48863 -0.00040 0.00000 -0.00890 -0.00889 4.47974 R23 4.48754 -0.00035 0.00000 -0.00703 -0.00703 4.48050 R24 2.07781 0.00056 0.00000 0.00054 0.00054 2.07835 R25 2.07890 0.00063 0.00000 0.00059 0.00059 2.07949 R26 2.61382 0.00377 0.00000 -0.00066 -0.00066 2.61315 R27 2.07762 0.00064 0.00000 0.00067 0.00067 2.07829 R28 2.07880 0.00070 0.00000 0.00065 0.00065 2.07945 A1 2.06750 0.00008 0.00000 -0.00264 -0.00266 2.06484 A2 2.09083 -0.00045 0.00000 -0.00094 -0.00096 2.08987 A3 2.11300 0.00030 0.00000 0.00225 0.00225 2.11525 A4 2.06743 0.00012 0.00000 -0.00245 -0.00248 2.06495 A5 2.11297 0.00028 0.00000 0.00206 0.00205 2.11502 A6 2.09110 -0.00048 0.00000 -0.00119 -0.00122 2.08988 A7 2.09078 0.00031 0.00000 0.00474 0.00462 2.09541 A8 2.11221 0.00021 0.00000 0.00460 0.00449 2.11669 A9 2.00004 -0.00024 0.00000 0.00107 0.00095 2.00099 A10 2.09152 0.00020 0.00000 0.00395 0.00384 2.09536 A11 2.11177 0.00025 0.00000 0.00481 0.00471 2.11648 A12 1.99988 -0.00020 0.00000 0.00119 0.00107 2.00096 A13 2.00976 0.00011 0.00000 0.00057 0.00053 2.01029 A14 2.09204 -0.00007 0.00000 0.00320 0.00316 2.09520 A15 2.09230 -0.00043 0.00000 0.00243 0.00239 2.09469 A16 2.09212 -0.00010 0.00000 0.00340 0.00335 2.09547 A17 2.09209 -0.00043 0.00000 0.00294 0.00289 2.09498 A18 2.00988 0.00011 0.00000 0.00063 0.00058 2.01045 D1 0.00044 -0.00002 0.00000 -0.00070 -0.00070 -0.00026 D2 -2.97718 0.00052 0.00000 0.01051 0.01050 -2.96668 D3 2.97676 -0.00051 0.00000 -0.00999 -0.00998 2.96678 D4 -0.00086 0.00003 0.00000 0.00122 0.00122 0.00036 D5 0.01392 0.00024 0.00000 0.00104 0.00106 0.01498 D6 -2.68568 -0.00044 0.00000 -0.02644 -0.02646 -2.71214 D7 -2.96021 0.00068 0.00000 0.01060 0.01061 -2.94959 D8 0.62337 0.00001 0.00000 -0.01688 -0.01690 0.60647 D9 2.96077 -0.00067 0.00000 -0.01134 -0.01135 2.94941 D10 -0.62247 -0.00006 0.00000 0.01496 0.01498 -0.60749 D11 -0.01465 -0.00018 0.00000 0.00013 0.00012 -0.01453 D12 2.68530 0.00043 0.00000 0.02643 0.02645 2.71175 D13 -0.00007 0.00002 0.00000 -0.00099 -0.00099 -0.00106 D14 2.67947 -0.00098 0.00000 0.01617 0.01619 2.69566 D15 -2.67961 0.00097 0.00000 -0.01626 -0.01628 -2.69589 D16 -0.00007 -0.00003 0.00000 0.00090 0.00090 0.00083 Item Value Threshold Converged? Maximum Force 0.005219 0.000450 NO RMS Force 0.001231 0.000300 NO Maximum Displacement 0.020224 0.001800 NO RMS Displacement 0.007533 0.001200 NO Predicted change in Energy=-3.894169D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016522 -0.008706 0.004612 2 1 0 -0.007617 -0.040359 1.105858 3 6 0 1.261427 -0.008601 -0.631438 4 1 0 2.167995 -0.039917 -0.005788 5 6 0 -1.146964 0.234304 -0.699736 6 1 0 -2.089669 0.409267 -0.162141 7 6 0 1.372166 0.234964 -1.986862 8 1 0 2.360069 0.410278 -2.435778 9 1 0 0.600784 -0.107601 -2.693918 10 1 0 -1.267846 -0.107618 -1.739329 11 6 0 0.522569 2.175210 -2.059663 12 1 0 1.401185 2.597469 -1.550424 13 1 0 0.579469 2.162546 -3.158535 14 6 0 -0.708934 2.175783 -1.430702 15 1 0 -0.811238 2.597518 -0.420162 16 1 0 -1.632687 2.162789 -2.028521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101965 0.000000 3 C 1.397981 2.151669 0.000000 4 H 2.151725 2.443163 1.101946 0.000000 5 C 1.381615 2.152608 2.421573 3.397899 0.000000 6 H 2.153729 2.478896 3.409502 4.284147 1.099233 7 C 2.421387 3.397723 1.381579 2.152569 2.828906 8 H 3.409291 4.283946 2.153628 2.478793 3.917153 9 H 2.762826 3.848762 2.167965 3.112358 2.673627 10 H 2.168113 3.112521 2.763051 3.848993 1.101034 11 C 3.047426 3.900047 2.711967 3.439857 2.898941 12 H 3.335802 3.999836 2.766887 3.151143 3.577887 13 H 3.877724 4.835546 3.400759 4.161018 3.569927 14 C 2.712638 3.440533 3.048390 3.900824 2.120264 15 H 2.767314 3.151656 3.336530 4.000450 2.403259 16 H 3.401310 4.161615 3.878488 4.836171 2.391787 6 7 8 9 10 6 H 0.000000 7 C 3.917179 0.000000 8 H 4.996958 1.099187 0.000000 9 H 3.730360 1.101049 1.852004 0.000000 10 H 1.852049 2.673630 3.730284 2.098336 0.000000 11 C 3.680072 2.119355 2.575432 2.370574 2.918818 12 H 4.347599 2.402654 2.546982 3.043949 3.804853 13 H 4.379117 2.390975 2.600646 2.317303 3.252747 14 C 2.576093 2.899494 3.680484 2.919746 2.370981 15 H 2.547431 3.578193 4.347863 3.805449 3.044085 16 H 2.601354 3.570348 4.379412 3.253585 2.317647 11 12 13 14 15 11 C 0.000000 12 H 1.099815 0.000000 13 H 1.100417 1.857524 0.000000 14 C 1.382821 2.155169 2.155357 0.000000 15 H 2.155308 2.484413 3.101927 1.099781 0.000000 16 H 2.155517 3.101919 2.484062 1.100397 1.857575 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 1.254353 0.700755 -0.286575 2 1 0 1.844122 1.224196 -1.056320 3 6 0 1.256537 -0.697224 -0.286537 4 1 0 1.847690 -1.218964 -1.056349 5 6 0 0.381902 1.415020 0.511870 6 1 0 0.266957 2.498900 0.369374 7 6 0 0.385935 -1.413883 0.511718 8 1 0 0.274161 -2.498053 0.369259 9 1 0 0.092525 -1.049065 1.508277 10 1 0 0.089062 1.049268 1.508236 11 6 0 -1.455205 -0.693480 -0.251755 12 1 0 -1.300467 -1.244013 -1.191203 13 1 0 -1.998994 -1.244939 0.529975 14 6 0 -1.458041 0.689338 -0.252012 15 1 0 -1.304600 1.240397 -1.191325 16 1 0 -2.003341 1.239119 0.529821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758298 3.8558609 2.4525446 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 124.9759576336 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= 8.806002 Diff= 0.447D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.431294 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.072604 Diff=-0.359D+00 RMSDP= 0.248D-02. It= 4 PL= 0.134D-02 DiagD=F ESCF= 3.026485 Diff=-0.461D-01 RMSDP= 0.348D-03. It= 5 PL= 0.533D-03 DiagD=F ESCF= 3.038200 Diff= 0.117D-01 RMSDP= 0.229D-03. It= 6 PL= 0.225D-03 DiagD=F ESCF= 3.037922 Diff=-0.278D-03 RMSDP= 0.298D-03. It= 7 PL= 0.758D-04 DiagD=F ESCF= 3.037588 Diff=-0.334D-03 RMSDP= 0.904D-04. It= 8 PL= 0.457D-04 DiagD=F ESCF= 3.037663 Diff= 0.753D-04 RMSDP= 0.685D-04. 3-point extrapolation. It= 9 PL= 0.294D-04 DiagD=F ESCF= 3.037640 Diff=-0.232D-04 RMSDP= 0.154D-03. It= 10 PL= 0.105D-03 DiagD=F ESCF= 3.037626 Diff=-0.143D-04 RMSDP= 0.819D-04. It= 11 PL= 0.345D-04 DiagD=F ESCF= 3.037653 Diff= 0.274D-04 RMSDP= 0.619D-04. It= 12 PL= 0.231D-04 DiagD=F ESCF= 3.037635 Diff=-0.189D-04 RMSDP= 0.154D-03. 3-point extrapolation. It= 13 PL= 0.406D-05 DiagD=F ESCF= 3.037564 Diff=-0.707D-04 RMSDP= 0.938D-05. It= 14 PL= 0.235D-05 DiagD=F ESCF= 3.037613 Diff= 0.489D-04 RMSDP= 0.701D-05. It= 15 PL= 0.167D-05 DiagD=F ESCF= 3.037609 Diff=-0.324D-05 RMSDP= 0.160D-04. It= 16 PL= 0.969D-06 DiagD=F ESCF= 3.037609 Diff=-0.783D-06 RMSDP= 0.142D-05. 4-point extrapolation. It= 17 PL= 0.576D-06 DiagD=F ESCF= 3.037609 Diff= 0.470D-06 RMSDP= 0.108D-05. It= 18 PL= 0.552D-06 DiagD=F ESCF= 3.037609 Diff= 0.222D-07 RMSDP= 0.715D-06. It= 19 PL= 0.232D-06 DiagD=F ESCF= 3.037609 Diff=-0.323D-07 RMSDP= 0.541D-06. It= 20 PL= 0.174D-06 DiagD=F ESCF= 3.037609 Diff=-0.146D-08 RMSDP= 0.410D-06. 3-point extrapolation. It= 21 PL= 0.125D-06 DiagD=F ESCF= 3.037609 Diff=-0.832D-09 RMSDP= 0.105D-05. It= 22 PL= 0.498D-06 DiagD=F ESCF= 3.037609 Diff=-0.367D-09 RMSDP= 0.474D-06. It= 23 PL= 0.146D-06 DiagD=F ESCF= 3.037609 Diff= 0.734D-09 RMSDP= 0.359D-06. It= 24 PL= 0.111D-06 DiagD=F ESCF= 3.037609 Diff=-0.619D-09 RMSDP= 0.962D-06. It= 25 PL= 0.380D-07 DiagD=F ESCF= 3.037609 Diff=-0.271D-08 RMSDP= 0.392D-07. Energy= 0.111632267385 NIter= 26. Dipole moment= -0.213676 -0.000428 0.050314 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470810 -0.000188792 -0.000115136 2 1 -0.000142291 0.000147000 -0.000104970 3 6 -0.000423676 -0.000131121 0.000389046 4 1 0.000000794 0.000135211 -0.000163782 5 6 -0.000417942 -0.000000680 -0.000048476 6 1 0.000250243 -0.000084595 0.000002089 7 6 0.000180164 -0.000065271 -0.000436718 8 1 -0.000110284 -0.000071139 0.000182682 9 1 -0.000011237 0.000192636 0.000207811 10 1 0.000183961 0.000190752 0.000123657 11 6 0.000042499 0.000221846 -0.000129863 12 1 -0.000127994 -0.000109062 0.000058448 13 1 -0.000093091 -0.000078263 0.000116376 14 6 -0.000085353 0.000011059 -0.000003416 15 1 0.000122356 -0.000093681 -0.000076013 16 1 0.000161042 -0.000075899 -0.000001736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470810 RMS 0.000182799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000390982 RMS 0.000110283 Search for a saddle point. Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.07074 0.00687 0.01164 0.01926 0.01965 Eigenvalues --- 0.02249 0.02385 0.02405 0.02444 0.02475 Eigenvalues --- 0.02659 0.02693 0.02777 0.02834 0.03209 Eigenvalues --- 0.04066 0.11922 0.13750 0.14640 0.14890 Eigenvalues --- 0.15112 0.15400 0.15618 0.15862 0.15912 Eigenvalues --- 0.16030 0.16730 0.20285 0.31314 0.31702 Eigenvalues --- 0.31806 0.32659 0.32874 0.33032 0.33433 Eigenvalues --- 0.33533 0.33741 0.33766 0.43120 0.49267 Eigenvalues --- 0.51124 0.605841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00338 0.05113 -0.12862 0.10569 -0.15771 R6 R7 R8 R9 R10 1 -0.00296 -0.12580 0.11663 -0.14179 -0.01711 R11 R12 R13 R14 R15 1 -0.01899 0.38068 0.04099 0.09764 0.25114 R16 R17 R18 R19 R20 1 -0.01611 -0.01901 0.37536 0.05138 0.10162 R21 R22 R23 R24 R25 1 0.22454 0.05302 0.04938 -0.01540 -0.01584 R26 R27 R28 A1 A2 1 -0.13097 -0.01513 -0.01596 -0.04265 -0.00042 A3 A4 A5 A6 A7 1 0.04393 -0.04393 0.04616 -0.00074 0.04239 A8 A9 A10 A11 A12 1 0.04332 0.02091 0.04193 0.04496 0.02067 A13 A14 A15 A16 A17 1 0.00541 0.05571 0.05870 0.05230 0.05574 A18 D1 D2 D3 D4 1 0.00326 0.00256 -0.00680 0.00789 -0.00147 D5 D6 D7 D8 D9 1 0.07210 -0.23347 0.07076 -0.23481 -0.06632 D10 D11 D12 D13 D14 1 0.24111 -0.07164 0.23579 0.01325 0.29871 D15 D16 1 -0.29303 -0.00757 RFO step: Lambda0=2.119553941D-07 Lambda=-5.25254966D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138887 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000197 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08241 -0.00011 0.00000 -0.00033 -0.00033 2.08209 R2 2.64180 -0.00039 0.00000 -0.00080 -0.00080 2.64101 R3 2.61087 -0.00003 0.00000 0.00016 0.00016 2.61103 R4 5.12614 0.00001 0.00000 -0.00208 -0.00208 5.12406 R5 5.22946 -0.00007 0.00000 -0.00038 -0.00038 5.22909 R6 2.08238 -0.00010 0.00000 -0.00027 -0.00027 2.08210 R7 2.61081 0.00006 0.00000 0.00049 0.00049 2.61130 R8 5.12488 0.00004 0.00000 0.00169 0.00169 5.12656 R9 5.22866 -0.00001 0.00000 0.00248 0.00248 5.23114 R10 2.07725 -0.00023 0.00000 -0.00076 -0.00076 2.07649 R11 2.08065 -0.00016 0.00000 -0.00051 -0.00051 2.08014 R12 4.00672 0.00004 0.00000 -0.00340 -0.00340 4.00332 R13 4.54150 0.00000 0.00000 -0.00163 -0.00162 4.53988 R14 4.51982 -0.00002 0.00000 -0.00387 -0.00387 4.51595 R15 4.86811 0.00001 0.00000 -0.00166 -0.00166 4.86645 R16 2.07716 -0.00017 0.00000 -0.00053 -0.00053 2.07663 R17 2.08068 -0.00016 0.00000 -0.00040 -0.00040 2.08028 R18 4.00500 0.00002 0.00000 0.00043 0.00043 4.00544 R19 4.54036 0.00003 0.00000 0.00196 0.00196 4.54232 R20 4.51829 -0.00001 0.00000 0.00021 0.00021 4.51850 R21 4.86686 -0.00002 0.00000 -0.00018 -0.00018 4.86668 R22 4.47974 -0.00006 0.00000 -0.00173 -0.00173 4.47801 R23 4.48050 -0.00009 0.00000 -0.00449 -0.00449 4.47601 R24 2.07835 -0.00013 0.00000 -0.00036 -0.00036 2.07799 R25 2.07949 -0.00012 0.00000 -0.00034 -0.00034 2.07915 R26 2.61315 -0.00019 0.00000 -0.00007 -0.00007 2.61308 R27 2.07829 -0.00010 0.00000 -0.00025 -0.00025 2.07804 R28 2.07945 -0.00012 0.00000 -0.00030 -0.00030 2.07915 A1 2.06484 0.00018 0.00000 0.00118 0.00118 2.06602 A2 2.08987 -0.00016 0.00000 -0.00120 -0.00120 2.08867 A3 2.11525 -0.00003 0.00000 -0.00051 -0.00051 2.11474 A4 2.06495 0.00014 0.00000 0.00090 0.00090 2.06585 A5 2.11502 0.00003 0.00000 0.00006 0.00006 2.11508 A6 2.08988 -0.00018 0.00000 -0.00113 -0.00113 2.08875 A7 2.09541 -0.00011 0.00000 -0.00089 -0.00089 2.09451 A8 2.11669 -0.00007 0.00000 -0.00041 -0.00041 2.11629 A9 2.00099 0.00017 0.00000 0.00100 0.00100 2.00199 A10 2.09536 -0.00012 0.00000 -0.00045 -0.00045 2.09490 A11 2.11648 -0.00005 0.00000 -0.00027 -0.00027 2.11621 A12 2.00096 0.00017 0.00000 0.00100 0.00100 2.00196 A13 2.01029 0.00014 0.00000 0.00115 0.00115 2.01144 A14 2.09520 -0.00005 0.00000 -0.00009 -0.00009 2.09511 A15 2.09469 -0.00006 0.00000 -0.00007 -0.00007 2.09462 A16 2.09547 -0.00006 0.00000 -0.00099 -0.00099 2.09448 A17 2.09498 -0.00008 0.00000 -0.00109 -0.00109 2.09388 A18 2.01045 0.00014 0.00000 0.00073 0.00072 2.01118 D1 -0.00026 0.00002 0.00000 0.00104 0.00104 0.00078 D2 -2.96668 0.00005 0.00000 0.00231 0.00231 -2.96436 D3 2.96678 -0.00005 0.00000 -0.00252 -0.00252 2.96425 D4 0.00036 -0.00002 0.00000 -0.00125 -0.00125 -0.00089 D5 0.01498 -0.00007 0.00000 -0.00311 -0.00311 0.01187 D6 -2.71214 -0.00009 0.00000 -0.00249 -0.00249 -2.71463 D7 -2.94959 -0.00003 0.00000 0.00026 0.00026 -2.94933 D8 0.60647 -0.00006 0.00000 0.00089 0.00089 0.60736 D9 2.94941 0.00007 0.00000 0.00120 0.00120 2.95061 D10 -0.60749 0.00010 0.00000 0.00221 0.00221 -0.60528 D11 -0.01453 0.00007 0.00000 0.00228 0.00228 -0.01225 D12 2.71175 0.00010 0.00000 0.00329 0.00329 2.71504 D13 -0.00106 0.00007 0.00000 0.00358 0.00357 0.00252 D14 2.69566 0.00008 0.00000 0.00029 0.00029 2.69595 D15 -2.69589 -0.00005 0.00000 0.00077 0.00077 -2.69512 D16 0.00083 -0.00003 0.00000 -0.00251 -0.00251 -0.00168 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004300 0.001800 NO RMS Displacement 0.001390 0.001200 NO Predicted change in Energy=-2.519885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016314 -0.009746 0.004718 2 1 0 -0.008950 -0.039393 1.105822 3 6 0 1.260774 -0.008901 -0.631278 4 1 0 2.167887 -0.038674 -0.006598 5 6 0 -1.146926 0.234405 -0.699808 6 1 0 -2.088944 0.408918 -0.161687 7 6 0 1.371344 0.235061 -1.986908 8 1 0 2.359210 0.409719 -2.435471 9 1 0 0.599061 -0.105962 -2.693393 10 1 0 -1.267344 -0.106969 -1.739349 11 6 0 0.523215 2.176192 -2.059908 12 1 0 1.401250 2.598555 -1.550167 13 1 0 0.579635 2.163163 -3.158620 14 6 0 -0.708008 2.173826 -1.430484 15 1 0 -0.810100 2.596620 -0.420506 16 1 0 -1.631189 2.160513 -2.028887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101792 0.000000 3 C 1.397560 2.151893 0.000000 4 H 2.151798 2.444606 1.101801 0.000000 5 C 1.381699 2.151802 2.420932 3.397514 0.000000 6 H 2.152924 2.476679 3.408181 4.283107 1.098830 7 C 2.421283 3.397869 1.381838 2.151985 2.828128 8 H 3.408759 4.283764 2.153351 2.477314 3.916153 9 H 2.762003 3.848135 2.167857 3.112011 2.671835 10 H 2.167718 3.111771 2.762032 3.848104 1.100765 11 C 3.049255 3.900495 2.712860 3.438991 2.899963 12 H 3.337507 4.000214 2.768198 3.150447 3.578480 13 H 3.878863 4.835613 3.401364 4.160033 3.570277 14 C 2.711538 3.438003 3.046167 3.897869 2.118464 15 H 2.767114 3.149616 3.334918 3.998062 2.402399 16 H 3.399977 4.159044 3.875967 4.833121 2.389740 6 7 8 9 10 6 H 0.000000 7 C 3.916025 0.000000 8 H 4.995615 1.098906 0.000000 9 H 3.728272 1.100835 1.852181 0.000000 10 H 1.852075 2.672254 3.728733 2.096108 0.000000 11 C 3.681015 2.119586 2.575335 2.369659 2.919193 12 H 4.347855 2.403694 2.548029 3.043828 3.804871 13 H 4.379531 2.391086 2.600846 2.316407 3.252562 14 C 2.575214 2.896916 3.678301 2.915614 2.368603 15 H 2.547247 3.576209 4.345934 3.802065 3.042665 16 H 2.600781 3.567118 4.376514 3.248460 2.314669 11 12 13 14 15 11 C 0.000000 12 H 1.099624 0.000000 13 H 1.100237 1.857886 0.000000 14 C 1.382784 2.154922 2.155132 0.000000 15 H 2.154559 2.483185 3.101051 1.099651 0.000000 16 H 2.154684 3.101087 2.482749 1.100239 1.857758 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 -1.261917 -0.688368 -0.286310 2 1 0 -1.854841 -1.206690 -1.056848 3 6 0 -1.249477 0.709136 -0.286273 4 1 0 -1.833740 1.237824 -1.056398 5 6 0 -0.395714 -1.411177 0.511394 6 1 0 -0.292388 -2.495738 0.368295 7 6 0 -0.371341 1.416846 0.512162 8 1 0 -0.249466 2.499692 0.370085 9 1 0 -0.080446 1.047833 1.507676 10 1 0 -0.098993 -1.048193 1.507326 11 6 0 1.463010 0.679686 -0.252294 12 1 0 1.313788 1.231194 -1.191838 13 1 0 2.011973 1.225029 0.529858 14 6 0 1.449359 -0.703030 -0.251579 15 1 0 1.291579 -1.251891 -1.191308 16 1 0 1.989010 -1.257614 0.530558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778581 3.8569451 2.4535063 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 124.9987783183 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= 100.613486 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.902975 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.241D-01 DiagD=F ESCF= 5.994054 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.604D-02 DiagD=F ESCF= -0.974396 Diff=-0.697D+01 RMSDP= 0.721D-02. It= 5 PL= 0.495D-02 DiagD=F ESCF= 3.114720 Diff= 0.409D+01 RMSDP= 0.337D-02. It= 6 PL= 0.175D-02 DiagD=F ESCF= 3.050080 Diff=-0.646D-01 RMSDP= 0.175D-02. It= 7 PL= 0.493D-03 DiagD=F ESCF= 3.036606 Diff=-0.135D-01 RMSDP= 0.548D-03. It= 8 PL= 0.166D-03 DiagD=F ESCF= 3.038967 Diff= 0.236D-02 RMSDP= 0.370D-03. It= 9 PL= 0.109D-03 DiagD=F ESCF= 3.038329 Diff=-0.638D-03 RMSDP= 0.661D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.036945 Diff=-0.138D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037609 Diff= 0.664D-03 RMSDP= 0.714D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037585 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.153D-04 DiagD=F ESCF= 3.037539 Diff=-0.460D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.584D-05 DiagD=F ESCF= 3.037558 Diff= 0.193D-04 RMSDP= 0.158D-04. It= 15 PL= 0.610D-05 DiagD=F ESCF= 3.037559 Diff= 0.791D-06 RMSDP= 0.599D-04. It= 16 PL= 0.288D-05 DiagD=F ESCF= 3.037547 Diff=-0.124D-04 RMSDP= 0.321D-05. It= 17 PL= 0.542D-05 DiagD=F ESCF= 3.037556 Diff= 0.928D-05 RMSDP= 0.529D-05. It= 18 PL= 0.189D-05 DiagD=F ESCF= 3.037556 Diff=-0.123D-06 RMSDP= 0.642D-05. It= 19 PL= 0.899D-06 DiagD=F ESCF= 3.037556 Diff=-0.143D-06 RMSDP= 0.215D-05. It= 20 PL= 0.535D-06 DiagD=F ESCF= 3.037556 Diff= 0.311D-07 RMSDP= 0.138D-05. 3-point extrapolation. It= 21 PL= 0.372D-06 DiagD=F ESCF= 3.037556 Diff=-0.905D-08 RMSDP= 0.301D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037556 Diff=-0.720D-08 RMSDP= 0.150D-05. It= 23 PL= 0.525D-06 DiagD=F ESCF= 3.037556 Diff= 0.139D-07 RMSDP= 0.131D-05. It= 24 PL= 0.343D-06 DiagD=F ESCF= 3.037556 Diff=-0.795D-08 RMSDP= 0.296D-05. It= 25 PL= 0.247D-06 DiagD=F ESCF= 3.037556 Diff=-0.259D-07 RMSDP= 0.345D-06. It= 26 PL= 0.136D-06 DiagD=F ESCF= 3.037556 Diff= 0.163D-07 RMSDP= 0.141D-06. It= 27 PL= 0.433D-07 DiagD=F ESCF= 3.037556 Diff=-0.102D-09 RMSDP= 0.151D-06. It= 28 PL= 0.295D-07 DiagD=F ESCF= 3.037556 Diff=-0.858D-10 RMSDP= 0.575D-07. Energy= 0.111630299679 NIter= 29. Dipole moment= 0.215114 -0.001950 0.049492 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000401879 0.000085332 -0.000009161 2 1 -0.000035569 -0.000005834 0.000025060 3 6 -0.000121070 -0.000069965 0.000116793 4 1 0.000046138 0.000027821 -0.000037039 5 6 -0.000255422 0.000047610 -0.000164005 6 1 -0.000042466 -0.000015079 0.000060003 7 6 0.000047515 0.000128571 -0.000177603 8 1 0.000022621 -0.000048787 0.000063027 9 1 -0.000015542 0.000048310 0.000071832 10 1 0.000056974 0.000009770 -0.000030982 11 6 0.000248757 -0.000325822 -0.000052483 12 1 -0.000022153 -0.000035816 0.000036438 13 1 -0.000032693 -0.000003467 0.000016750 14 6 -0.000317343 0.000237705 0.000069471 15 1 0.000035941 -0.000066049 0.000043504 16 1 -0.000017569 -0.000014302 -0.000031604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401879 RMS 0.000122805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000274060 RMS 0.000074073 Search for a saddle point. Step number 7 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.06748 0.00659 0.01192 0.01687 0.01957 Eigenvalues --- 0.02045 0.02360 0.02409 0.02442 0.02551 Eigenvalues --- 0.02576 0.02705 0.02748 0.02984 0.03276 Eigenvalues --- 0.05728 0.11814 0.13685 0.14650 0.14773 Eigenvalues --- 0.14890 0.15409 0.15424 0.15860 0.15919 Eigenvalues --- 0.16040 0.16666 0.20431 0.31325 0.31711 Eigenvalues --- 0.31823 0.32648 0.32916 0.33090 0.33433 Eigenvalues --- 0.33540 0.33773 0.33878 0.42957 0.49379 Eigenvalues --- 0.51235 0.650511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00098 0.06371 -0.12209 0.11655 -0.14458 R6 R7 R8 R9 R10 1 -0.00084 -0.11985 0.11079 -0.13803 -0.01228 R11 R12 R13 R14 R15 1 -0.01417 0.40372 0.05408 0.12124 0.26548 R16 R17 R18 R19 R20 1 -0.01103 -0.01467 0.37263 0.04893 0.10301 R21 R22 R23 R24 R25 1 0.21761 0.07159 0.08022 -0.01275 -0.01280 R26 R27 R28 A1 A2 1 -0.12699 -0.01240 -0.01329 -0.05146 0.00273 A3 A4 A5 A6 A7 1 0.05228 -0.05225 0.05357 0.00128 0.04936 A8 A9 A10 A11 A12 1 0.04672 0.01376 0.04567 0.04765 0.01317 A13 A14 A15 A16 A17 1 -0.00246 0.05627 0.05882 0.05615 0.06010 A18 D1 D2 D3 D4 1 -0.00234 -0.00173 -0.01840 0.02103 0.00436 D5 D6 D7 D8 D9 1 0.10211 -0.21000 0.08440 -0.22770 -0.08310 D10 D11 D12 D13 D14 1 0.22010 -0.09476 0.20843 0.00211 0.28995 D15 D16 1 -0.28571 0.00213 RFO step: Lambda0=1.587249476D-07 Lambda=-4.30899851D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299030 RMS(Int)= 0.00000491 Iteration 2 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08209 0.00003 0.00000 0.00006 0.00006 2.08214 R2 2.64101 -0.00011 0.00000 0.00001 0.00001 2.64101 R3 2.61103 0.00027 0.00000 0.00041 0.00041 2.61144 R4 5.12406 0.00004 0.00000 0.00096 0.00096 5.12502 R5 5.22909 0.00005 0.00000 0.00215 0.00215 5.23124 R6 2.08210 0.00002 0.00000 0.00005 0.00005 2.08215 R7 2.61130 0.00006 0.00000 -0.00004 -0.00004 2.61126 R8 5.12656 -0.00005 0.00000 -0.00079 -0.00079 5.12577 R9 5.23114 -0.00013 0.00000 -0.00131 -0.00131 5.22982 R10 2.07649 0.00009 0.00000 0.00010 0.00010 2.07658 R11 2.08014 0.00000 0.00000 -0.00018 -0.00018 2.07997 R12 4.00332 -0.00009 0.00000 -0.00246 -0.00245 4.00086 R13 4.53988 0.00001 0.00000 0.00128 0.00128 4.54115 R14 4.51595 0.00002 0.00000 -0.00223 -0.00223 4.51372 R15 4.86645 -0.00004 0.00000 -0.00424 -0.00424 4.86221 R16 2.07663 -0.00007 0.00000 -0.00031 -0.00031 2.07632 R17 2.08028 -0.00002 0.00000 -0.00015 -0.00015 2.08013 R18 4.00544 -0.00001 0.00000 0.00193 0.00193 4.00737 R19 4.54232 -0.00006 0.00000 -0.00084 -0.00084 4.54149 R20 4.51850 -0.00002 0.00000 -0.00132 -0.00132 4.51718 R21 4.86668 0.00009 0.00000 0.00751 0.00751 4.87418 R22 4.47801 -0.00007 0.00000 -0.00509 -0.00509 4.47292 R23 4.47601 0.00004 0.00000 -0.00375 -0.00375 4.47226 R24 2.07799 0.00004 0.00000 0.00011 0.00011 2.07809 R25 2.07915 -0.00001 0.00000 -0.00007 -0.00007 2.07907 R26 2.61308 0.00024 0.00000 0.00035 0.00035 2.61343 R27 2.07804 -0.00001 0.00000 -0.00012 -0.00011 2.07792 R28 2.07915 0.00002 0.00000 -0.00003 -0.00003 2.07912 A1 2.06602 0.00000 0.00000 0.00031 0.00031 2.06633 A2 2.08867 -0.00008 0.00000 -0.00088 -0.00088 2.08779 A3 2.11474 0.00010 0.00000 0.00034 0.00034 2.11508 A4 2.06585 0.00008 0.00000 0.00058 0.00058 2.06644 A5 2.11508 -0.00005 0.00000 -0.00036 -0.00037 2.11471 A6 2.08875 -0.00004 0.00000 -0.00069 -0.00069 2.08806 A7 2.09451 -0.00004 0.00000 -0.00046 -0.00046 2.09405 A8 2.11629 -0.00003 0.00000 -0.00011 -0.00011 2.11617 A9 2.00199 0.00006 0.00000 0.00081 0.00081 2.00280 A10 2.09490 -0.00003 0.00000 -0.00014 -0.00014 2.09476 A11 2.11621 -0.00004 0.00000 -0.00024 -0.00024 2.11597 A12 2.00196 0.00007 0.00000 0.00090 0.00090 2.00285 A13 2.01144 0.00004 0.00000 0.00036 0.00036 2.01180 A14 2.09511 -0.00005 0.00000 -0.00071 -0.00071 2.09440 A15 2.09462 -0.00004 0.00000 -0.00053 -0.00053 2.09409 A16 2.09448 0.00000 0.00000 0.00029 0.00029 2.09477 A17 2.09388 0.00001 0.00000 0.00030 0.00030 2.09418 A18 2.01118 0.00004 0.00000 0.00088 0.00088 2.01205 D1 0.00078 -0.00005 0.00000 -0.00091 -0.00091 -0.00013 D2 -2.96436 -0.00001 0.00000 0.00218 0.00218 -2.96218 D3 2.96425 0.00001 0.00000 -0.00244 -0.00244 2.96182 D4 -0.00089 0.00005 0.00000 0.00065 0.00065 -0.00024 D5 0.01187 -0.00002 0.00000 -0.00386 -0.00386 0.00800 D6 -2.71463 -0.00002 0.00000 -0.00471 -0.00471 -2.71934 D7 -2.94933 -0.00009 0.00000 -0.00244 -0.00244 -2.95177 D8 0.60736 -0.00009 0.00000 -0.00328 -0.00328 0.60408 D9 2.95061 -0.00003 0.00000 0.00014 0.00015 2.95076 D10 -0.60528 -0.00003 0.00000 0.00181 0.00180 -0.60347 D11 -0.01225 0.00000 0.00000 0.00315 0.00315 -0.00911 D12 2.71504 0.00000 0.00000 0.00481 0.00480 2.71985 D13 0.00252 -0.00019 0.00000 -0.00423 -0.00423 -0.00171 D14 2.69595 -0.00005 0.00000 -0.00029 -0.00029 2.69567 D15 -2.69512 -0.00005 0.00000 -0.00207 -0.00207 -2.69719 D16 -0.00168 0.00009 0.00000 0.00187 0.00187 0.00019 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.007436 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-2.075302D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017013 -0.009410 0.003590 2 1 0 -0.009508 -0.036894 1.104751 3 6 0 1.261997 -0.010288 -0.631389 4 1 0 2.168985 -0.038305 -0.006398 5 6 0 -1.145815 0.235573 -0.701747 6 1 0 -2.088167 0.409024 -0.163763 7 6 0 1.373510 0.233558 -1.986942 8 1 0 2.361745 0.406751 -2.434859 9 1 0 0.600199 -0.105042 -2.693348 10 1 0 -1.264779 -0.103607 -1.742075 11 6 0 0.520935 2.173901 -2.058793 12 1 0 1.399492 2.596638 -1.550143 13 1 0 0.576295 2.159228 -3.157499 14 6 0 -0.710200 2.175687 -1.428789 15 1 0 -0.810659 2.598257 -0.418621 16 1 0 -1.633813 2.162256 -2.026497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101823 0.000000 3 C 1.397564 2.152118 0.000000 4 H 2.152190 2.445503 1.101828 0.000000 5 C 1.381914 2.151480 2.421355 3.398002 0.000000 6 H 2.152876 2.475640 3.408533 4.283481 1.098881 7 C 2.421020 3.397712 1.381818 2.151568 2.828203 8 H 3.408371 4.283515 2.153108 2.476420 3.916115 9 H 2.760928 3.847329 2.167632 3.112112 2.670404 10 H 2.167765 3.112004 2.761689 3.848061 1.100671 11 C 3.045358 3.895766 2.712441 3.438349 2.894260 12 H 3.334190 3.996153 2.767504 3.149316 3.573932 13 H 3.874051 4.830413 3.399739 4.158756 3.563261 14 C 2.712046 3.435885 3.050229 3.900597 2.117165 15 H 2.768254 3.147463 3.338515 3.999958 2.403074 16 H 3.400384 4.156842 3.879689 4.835756 2.388558 6 7 8 9 10 6 H 0.000000 7 C 3.916373 0.000000 8 H 4.995958 1.098742 0.000000 9 H 3.726979 1.100758 1.852510 0.000000 10 H 1.852519 2.670994 3.727209 2.093577 0.000000 11 C 3.676050 2.120608 2.579307 2.366965 2.911378 12 H 4.344131 2.403251 2.550344 3.040536 3.798223 13 H 4.373217 2.390390 2.604077 2.311477 3.242437 14 C 2.572971 2.902628 3.684855 2.918557 2.366618 15 H 2.547492 3.580787 4.351099 3.804304 3.042667 16 H 2.598083 3.572875 4.383268 3.252098 2.313269 11 12 13 14 15 11 C 0.000000 12 H 1.099679 0.000000 13 H 1.100198 1.858111 0.000000 14 C 1.382969 2.154699 2.154943 0.000000 15 H 2.154852 2.482965 3.101265 1.099590 0.000000 16 H 2.155021 3.101055 2.482690 1.100225 1.858210 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 1.237711 0.728812 -0.285437 2 1 0 1.811098 1.268220 -1.056332 3 6 0 1.273433 -0.668295 -0.286631 4 1 0 1.873476 -1.176487 -1.058457 5 6 0 0.347205 1.421156 0.512901 6 1 0 0.208860 2.502105 0.371658 7 6 0 0.419551 -1.406120 0.510815 8 1 0 0.335071 -2.492257 0.367977 9 1 0 0.114462 -1.046932 1.505588 10 1 0 0.060893 1.045958 1.507250 11 6 0 -1.438197 -0.724661 -0.251658 12 1 0 -1.271614 -1.271051 -1.191340 13 1 0 -1.967809 -1.287570 0.531336 14 6 0 -1.473208 0.657864 -0.252523 15 1 0 -1.332907 1.211158 -1.192352 16 1 0 -2.030498 1.194328 0.529864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778252 3.8574081 2.4536797 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 125.0044867805 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= 100.637671 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.439D-01 DiagD=T ESCF= 19.916309 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.244D-01 DiagD=F ESCF= 5.998068 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.617D-02 DiagD=F ESCF= -0.978720 Diff=-0.698D+01 RMSDP= 0.721D-02. It= 5 PL= 0.506D-02 DiagD=F ESCF= 3.115098 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050244 Diff=-0.649D-01 RMSDP= 0.176D-02. It= 7 PL= 0.501D-03 DiagD=F ESCF= 3.036679 Diff=-0.136D-01 RMSDP= 0.553D-03. It= 8 PL= 0.177D-03 DiagD=F ESCF= 3.039033 Diff= 0.235D-02 RMSDP= 0.373D-03. It= 9 PL= 0.115D-03 DiagD=F ESCF= 3.038385 Diff=-0.648D-03 RMSDP= 0.668D-03. It= 10 PL= 0.688D-04 DiagD=F ESCF= 3.036971 Diff=-0.141D-02 RMSDP= 0.130D-03. It= 11 PL= 0.294D-04 DiagD=F ESCF= 3.037654 Diff= 0.683D-03 RMSDP= 0.714D-04. It= 12 PL= 0.183D-04 DiagD=F ESCF= 3.037629 Diff=-0.245D-04 RMSDP= 0.117D-03. It= 13 PL= 0.155D-04 DiagD=F ESCF= 3.037584 Diff=-0.451D-04 RMSDP= 0.266D-04. 4-point extrapolation. It= 14 PL= 0.587D-05 DiagD=F ESCF= 3.037603 Diff= 0.186D-04 RMSDP= 0.160D-04. It= 15 PL= 0.630D-05 DiagD=F ESCF= 3.037604 Diff= 0.642D-06 RMSDP= 0.617D-04. It= 16 PL= 0.300D-05 DiagD=F ESCF= 3.037591 Diff=-0.129D-04 RMSDP= 0.347D-05. It= 17 PL= 0.579D-05 DiagD=F ESCF= 3.037600 Diff= 0.989D-05 RMSDP= 0.563D-05. It= 18 PL= 0.204D-05 DiagD=F ESCF= 3.037600 Diff=-0.139D-06 RMSDP= 0.687D-05. It= 19 PL= 0.939D-06 DiagD=F ESCF= 3.037600 Diff=-0.164D-06 RMSDP= 0.229D-05. It= 20 PL= 0.572D-06 DiagD=F ESCF= 3.037600 Diff= 0.362D-07 RMSDP= 0.147D-05. 3-point extrapolation. It= 21 PL= 0.390D-06 DiagD=F ESCF= 3.037600 Diff=-0.102D-07 RMSDP= 0.321D-05. It= 22 PL= 0.151D-05 DiagD=F ESCF= 3.037600 Diff=-0.814D-08 RMSDP= 0.160D-05. It= 23 PL= 0.578D-06 DiagD=F ESCF= 3.037600 Diff= 0.156D-07 RMSDP= 0.140D-05. It= 24 PL= 0.367D-06 DiagD=F ESCF= 3.037600 Diff=-0.898D-08 RMSDP= 0.316D-05. It= 25 PL= 0.271D-06 DiagD=F ESCF= 3.037600 Diff=-0.295D-07 RMSDP= 0.365D-06. It= 26 PL= 0.158D-06 DiagD=F ESCF= 3.037600 Diff= 0.187D-07 RMSDP= 0.148D-06. It= 27 PL= 0.558D-07 DiagD=F ESCF= 3.037600 Diff=-0.112D-09 RMSDP= 0.163D-06. It= 28 PL= 0.401D-07 DiagD=F ESCF= 3.037600 Diff=-0.991D-10 RMSDP= 0.587D-07. Energy= 0.111631937554 NIter= 29. Dipole moment= -0.216156 -0.004855 0.048833 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103583 0.000167663 0.000022896 2 1 0.000011485 -0.000116318 0.000005657 3 6 -0.000107899 0.000249950 -0.000011648 4 1 -0.000007062 -0.000104729 0.000009207 5 6 -0.000094783 -0.000018846 0.000116675 6 1 -0.000037793 -0.000052476 0.000012783 7 6 -0.000194667 -0.000070685 0.000061860 8 1 0.000033989 0.000070359 -0.000013254 9 1 0.000055542 -0.000112213 -0.000026911 10 1 -0.000033925 -0.000140320 -0.000037836 11 6 0.000104677 0.000361150 -0.000071231 12 1 -0.000017373 -0.000090414 -0.000000637 13 1 -0.000005964 0.000022894 -0.000012070 14 6 0.000191928 -0.000243579 -0.000052514 15 1 0.000009224 -0.000009814 0.000017065 16 1 -0.000010962 0.000087377 -0.000020042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361150 RMS 0.000104141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262666 RMS 0.000078800 Search for a saddle point. Step number 8 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 Eigenvalues --- -0.06531 0.00682 0.01502 0.01781 0.01957 Eigenvalues --- 0.02100 0.02361 0.02426 0.02443 0.02558 Eigenvalues --- 0.02594 0.02710 0.02761 0.03100 0.03384 Eigenvalues --- 0.06724 0.11726 0.13638 0.14632 0.14746 Eigenvalues --- 0.14892 0.15387 0.15532 0.15858 0.15944 Eigenvalues --- 0.16033 0.16652 0.20573 0.31335 0.31721 Eigenvalues --- 0.31840 0.32631 0.32934 0.33115 0.33433 Eigenvalues --- 0.33540 0.33863 0.33963 0.42851 0.49405 Eigenvalues --- 0.51298 0.686001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 0.00056 0.07580 -0.11492 0.12209 -0.12246 R6 R7 R8 R9 R10 1 0.00069 -0.11179 0.12986 -0.10331 -0.01243 R11 R12 R13 R14 R15 1 -0.01066 0.40176 0.05964 0.10719 0.26487 R16 R17 R18 R19 R20 1 -0.00559 -0.01221 0.37745 0.06549 0.10024 R21 R22 R23 R24 R25 1 0.22329 0.06009 0.05994 -0.01278 -0.01104 R26 R27 R28 A1 A2 1 -0.12311 -0.00898 -0.01139 -0.05275 0.00386 A3 A4 A5 A6 A7 1 0.04972 -0.05693 0.05859 -0.00072 0.05425 A8 A9 A10 A11 A12 1 0.04782 0.01067 0.04673 0.05110 0.01018 A13 A14 A15 A16 A17 1 -0.00339 0.06023 0.06086 0.05383 0.05761 A18 D1 D2 D3 D4 1 -0.00502 0.00215 -0.00336 0.00750 0.00198 D5 D6 D7 D8 D9 1 0.09429 -0.22571 0.09452 -0.22547 -0.08051 D10 D11 D12 D13 D14 1 0.22741 -0.08051 0.22741 0.01946 0.29035 D15 D16 1 -0.27918 -0.00829 RFO step: Lambda0=1.430986524D-09 Lambda=-5.35514142D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208075 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00001 0.00000 0.00000 0.00000 2.08214 R2 2.64101 -0.00010 0.00000 -0.00010 -0.00010 2.64091 R3 2.61144 0.00007 0.00000 -0.00013 -0.00013 2.61131 R4 5.12502 -0.00005 0.00000 -0.00033 -0.00033 5.12469 R5 5.23124 -0.00015 0.00000 -0.00242 -0.00242 5.22882 R6 2.08215 0.00000 0.00000 -0.00002 -0.00002 2.08213 R7 2.61126 -0.00002 0.00000 -0.00011 -0.00010 2.61115 R8 5.12577 0.00002 0.00000 -0.00042 -0.00043 5.12535 R9 5.22982 0.00006 0.00000 -0.00064 -0.00064 5.22918 R10 2.07658 -0.00008 0.00000 0.00001 0.00001 2.07659 R11 2.07997 0.00006 0.00000 0.00020 0.00020 2.08017 R12 4.00086 0.00008 0.00000 0.00310 0.00310 4.00396 R13 4.54115 -0.00008 0.00000 -0.00066 -0.00066 4.54049 R14 4.51372 0.00004 0.00000 0.00310 0.00310 4.51682 R15 4.86221 0.00019 0.00000 0.00485 0.00485 4.86706 R16 2.07632 0.00013 0.00000 0.00019 0.00019 2.07651 R17 2.08013 -0.00004 0.00000 0.00002 0.00002 2.08015 R18 4.00737 -0.00007 0.00000 -0.00204 -0.00204 4.00533 R19 4.54149 0.00005 0.00000 -0.00027 -0.00027 4.54122 R20 4.51718 0.00007 0.00000 0.00059 0.00059 4.51778 R21 4.87418 -0.00014 0.00000 -0.00567 -0.00567 4.86851 R22 4.47292 0.00011 0.00000 0.00332 0.00332 4.47623 R23 4.47226 0.00004 0.00000 0.00361 0.00361 4.47587 R24 2.07809 -0.00008 0.00000 -0.00007 -0.00007 2.07802 R25 2.07907 -0.00002 0.00000 0.00004 0.00004 2.07911 R26 2.61343 0.00000 0.00000 -0.00018 -0.00018 2.61325 R27 2.07792 0.00009 0.00000 0.00011 0.00011 2.07803 R28 2.07912 0.00000 0.00000 0.00002 0.00002 2.07915 A1 2.06633 0.00001 0.00000 -0.00021 -0.00021 2.06611 A2 2.08779 0.00008 0.00000 0.00063 0.00063 2.08842 A3 2.11508 -0.00008 0.00000 -0.00006 -0.00006 2.11502 A4 2.06644 -0.00007 0.00000 -0.00027 -0.00027 2.06617 A5 2.11471 0.00011 0.00000 0.00021 0.00021 2.11492 A6 2.08806 -0.00002 0.00000 0.00039 0.00039 2.08845 A7 2.09405 0.00008 0.00000 0.00047 0.00047 2.09452 A8 2.11617 -0.00005 0.00000 -0.00008 -0.00008 2.11610 A9 2.00280 -0.00002 0.00000 -0.00045 -0.00045 2.00235 A10 2.09476 -0.00006 0.00000 -0.00013 -0.00013 2.09463 A11 2.11597 0.00004 0.00000 0.00016 0.00016 2.11613 A12 2.00285 0.00000 0.00000 -0.00045 -0.00045 2.00241 A13 2.01180 0.00000 0.00000 -0.00019 -0.00019 2.01160 A14 2.09440 0.00004 0.00000 0.00032 0.00032 2.09472 A15 2.09409 0.00003 0.00000 0.00019 0.00019 2.09428 A16 2.09477 -0.00006 0.00000 -0.00010 -0.00010 2.09467 A17 2.09418 -0.00001 0.00000 0.00005 0.00005 2.09424 A18 2.01205 -0.00002 0.00000 -0.00050 -0.00050 2.01155 D1 -0.00013 0.00004 0.00000 0.00000 0.00000 -0.00013 D2 -2.96218 -0.00006 0.00000 -0.00214 -0.00214 -2.96432 D3 2.96182 0.00007 0.00000 0.00234 0.00234 2.96416 D4 -0.00024 -0.00003 0.00000 0.00021 0.00021 -0.00003 D5 0.00800 0.00010 0.00000 0.00325 0.00325 0.01125 D6 -2.71934 0.00009 0.00000 0.00350 0.00350 -2.71583 D7 -2.95177 0.00007 0.00000 0.00096 0.00096 -2.95081 D8 0.60408 0.00006 0.00000 0.00122 0.00122 0.60529 D9 2.95076 0.00009 0.00000 -0.00026 -0.00026 2.95050 D10 -0.60347 0.00002 0.00000 -0.00155 -0.00155 -0.60502 D11 -0.00911 -0.00001 0.00000 -0.00236 -0.00236 -0.01146 D12 2.71985 -0.00007 0.00000 -0.00364 -0.00364 2.71621 D13 -0.00171 0.00026 0.00000 0.00184 0.00184 0.00013 D14 2.69567 0.00004 0.00000 0.00031 0.00031 2.69598 D15 -2.69719 0.00008 0.00000 0.00108 0.00107 -2.69612 D16 0.00019 -0.00014 0.00000 -0.00046 -0.00046 -0.00027 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005174 0.001800 NO RMS Displacement 0.002081 0.001200 NO Predicted change in Energy=-2.676924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016654 -0.009143 0.004370 2 1 0 -0.008923 -0.038582 1.105504 3 6 0 1.261179 -0.009109 -0.631390 4 1 0 2.168389 -0.038397 -0.006800 5 6 0 -1.146751 0.234582 -0.700320 6 1 0 -2.089011 0.408330 -0.162262 7 6 0 1.371903 0.234614 -1.986974 8 1 0 2.359937 0.408733 -2.435222 9 1 0 0.599329 -0.105869 -2.693296 10 1 0 -1.266400 -0.106088 -1.740194 11 6 0 0.522604 2.175192 -2.059484 12 1 0 1.400766 2.597454 -1.549838 13 1 0 0.578780 2.161966 -3.158186 14 6 0 -0.708787 2.174898 -1.430183 15 1 0 -0.810331 2.597051 -0.419886 16 1 0 -1.632109 2.161695 -2.028366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101824 0.000000 3 C 1.397510 2.151935 0.000000 4 H 2.151963 2.444975 1.101817 0.000000 5 C 1.381847 2.151806 2.421211 3.397887 0.000000 6 H 2.153108 2.476636 3.408535 4.283595 1.098886 7 C 2.421068 3.397754 1.381763 2.151747 2.828267 8 H 3.408403 4.283495 2.153062 2.476662 3.916258 9 H 2.761570 3.847775 2.167686 3.111874 2.671452 10 H 2.167748 3.111881 2.761795 3.847989 1.100778 11 C 3.047425 3.898777 2.712216 3.438327 2.898282 12 H 3.335518 3.998343 2.767165 3.149273 3.576966 13 H 3.877043 4.833927 3.400578 4.159289 3.568385 14 C 2.711870 3.437878 3.047740 3.899081 2.118806 15 H 2.766973 3.148909 3.335859 3.998624 2.402724 16 H 3.400437 4.158977 3.877506 4.834348 2.390198 6 7 8 9 10 6 H 0.000000 7 C 3.916335 0.000000 8 H 4.995948 1.098843 0.000000 9 H 3.727962 1.100768 1.852339 0.000000 10 H 1.852346 2.671633 3.728060 2.095077 0.000000 11 C 3.679917 2.119531 2.576305 2.368721 2.916628 12 H 4.346973 2.403109 2.548414 3.042655 3.802519 13 H 4.378117 2.390704 2.601734 2.315085 3.249532 14 C 2.575540 2.898963 3.680558 2.916936 2.368530 15 H 2.547919 3.577571 4.347518 3.802802 3.042725 16 H 2.601037 3.569236 4.378909 3.250122 2.315087 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100217 1.857981 0.000000 14 C 1.382875 2.154782 2.154992 0.000000 15 H 2.154753 2.483091 3.101163 1.099647 0.000000 16 H 2.154980 3.101162 2.482846 1.100237 1.857972 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 1.253822 0.701670 -0.286346 2 1 0 1.840851 1.226901 -1.056765 3 6 0 1.257358 -0.695835 -0.286409 4 1 0 1.846917 -1.218067 -1.056924 5 6 0 0.380033 1.414887 0.511974 6 1 0 0.265462 2.498489 0.369748 7 6 0 0.387212 -1.413371 0.511875 8 1 0 0.277750 -2.497443 0.369527 9 1 0 0.091888 -1.047476 1.507161 10 1 0 0.086725 1.047595 1.507353 11 6 0 -1.454640 -0.694701 -0.251999 12 1 0 -1.299364 -1.244458 -1.191611 13 1 0 -1.997553 -1.245963 0.530197 14 6 0 -1.457796 0.688170 -0.251966 15 1 0 -1.305148 1.238626 -1.191604 16 1 0 -2.003458 1.236876 0.530145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774181 3.8571926 2.4535982 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 124.9994479022 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= 8.800182 Diff= 0.446D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.430001 Diff=-0.537D+01 RMSDP= 0.584D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.071444 Diff=-0.359D+00 RMSDP= 0.245D-02. It= 4 PL= 0.138D-02 DiagD=F ESCF= 3.025834 Diff=-0.456D-01 RMSDP= 0.258D-03. It= 5 PL= 0.555D-03 DiagD=F ESCF= 3.037727 Diff= 0.119D-01 RMSDP= 0.139D-03. It= 6 PL= 0.242D-03 DiagD=F ESCF= 3.037610 Diff=-0.117D-03 RMSDP= 0.158D-03. It= 7 PL= 0.596D-04 DiagD=F ESCF= 3.037510 Diff=-0.101D-03 RMSDP= 0.433D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037537 Diff= 0.275D-04 RMSDP= 0.327D-04. 3-point extrapolation. It= 9 PL= 0.197D-04 DiagD=F ESCF= 3.037532 Diff=-0.528D-05 RMSDP= 0.626D-04. It= 10 PL= 0.642D-04 DiagD=F ESCF= 3.037527 Diff=-0.516D-05 RMSDP= 0.414D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037536 Diff= 0.938D-05 RMSDP= 0.312D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037531 Diff=-0.481D-05 RMSDP= 0.659D-04. 3-point extrapolation. It= 13 PL= 0.269D-05 DiagD=F ESCF= 3.037518 Diff=-0.136D-04 RMSDP= 0.755D-05. It= 14 PL= 0.201D-05 DiagD=F ESCF= 3.037526 Diff= 0.853D-05 RMSDP= 0.552D-05. It= 15 PL= 0.132D-05 DiagD=F ESCF= 3.037525 Diff=-0.115D-05 RMSDP= 0.118D-04. It= 16 PL= 0.690D-06 DiagD=F ESCF= 3.037525 Diff=-0.435D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.458D-06 DiagD=F ESCF= 3.037525 Diff= 0.244D-06 RMSDP= 0.998D-06. It= 18 PL= 0.420D-06 DiagD=F ESCF= 3.037525 Diff= 0.150D-07 RMSDP= 0.688D-06. It= 19 PL= 0.208D-06 DiagD=F ESCF= 3.037525 Diff=-0.234D-07 RMSDP= 0.521D-06. It= 20 PL= 0.151D-06 DiagD=F ESCF= 3.037525 Diff=-0.133D-08 RMSDP= 0.394D-06. 3-point extrapolation. It= 21 PL= 0.126D-06 DiagD=F ESCF= 3.037525 Diff=-0.774D-09 RMSDP= 0.113D-05. It= 22 PL= 0.535D-06 DiagD=F ESCF= 3.037525 Diff=-0.270D-09 RMSDP= 0.446D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 3.037525 Diff= 0.541D-09 RMSDP= 0.337D-06. It= 24 PL= 0.100D-06 DiagD=F ESCF= 3.037525 Diff=-0.549D-09 RMSDP= 0.820D-06. It= 25 PL= 0.456D-07 DiagD=F ESCF= 3.037525 Diff=-0.202D-08 RMSDP= 0.567D-07. Energy= 0.111629170873 NIter= 26. Dipole moment= -0.215030 -0.000366 0.049537 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098196 0.000019360 0.000010403 2 1 -0.000024870 -0.000000764 0.000004060 3 6 -0.000085236 0.000036691 0.000124211 4 1 0.000019491 -0.000006007 -0.000010508 5 6 -0.000086062 0.000009489 -0.000027199 6 1 0.000007144 -0.000016081 0.000023897 7 6 0.000008245 0.000046248 -0.000147874 8 1 0.000032709 -0.000010033 0.000009103 9 1 -0.000010420 -0.000001040 0.000011574 10 1 0.000021085 -0.000000949 0.000000137 11 6 0.000098119 0.000002861 -0.000047572 12 1 -0.000011939 -0.000049914 0.000022893 13 1 -0.000014943 -0.000003746 -0.000003195 14 6 -0.000087714 0.000010585 0.000038631 15 1 0.000026131 -0.000039540 0.000007493 16 1 0.000010063 0.000002839 -0.000016054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147874 RMS 0.000045123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000125783 RMS 0.000025276 Search for a saddle point. Step number 9 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.06037 0.00896 0.01256 0.01885 0.01958 Eigenvalues --- 0.02103 0.02355 0.02431 0.02452 0.02555 Eigenvalues --- 0.02578 0.02701 0.02716 0.02868 0.03092 Eigenvalues --- 0.07402 0.11644 0.13218 0.14327 0.14665 Eigenvalues --- 0.14893 0.15355 0.15577 0.15860 0.15968 Eigenvalues --- 0.16010 0.16607 0.20728 0.31339 0.31714 Eigenvalues --- 0.31854 0.32620 0.32952 0.33130 0.33434 Eigenvalues --- 0.33540 0.33907 0.34044 0.42289 0.49411 Eigenvalues --- 0.51323 0.705551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00010 0.08125 -0.11594 0.13554 -0.09668 R6 R7 R8 R9 R10 1 0.00114 -0.10134 0.13905 -0.09642 -0.01108 R11 R12 R13 R14 R15 1 -0.01423 0.39519 0.06993 0.09969 0.22381 R16 R17 R18 R19 R20 1 -0.00903 -0.00860 0.40018 0.06623 0.10686 R21 R22 R23 R24 R25 1 0.24093 0.08157 0.07380 -0.00937 -0.00969 R26 R27 R28 A1 A2 1 -0.12118 -0.01256 -0.01175 -0.05303 -0.00351 A3 A4 A5 A6 A7 1 0.05579 -0.05701 0.05985 -0.00075 0.04662 A8 A9 A10 A11 A12 1 0.05430 0.01225 0.05511 0.04815 0.00853 A13 A14 A15 A16 A17 1 -0.00451 0.05795 0.06105 0.05835 0.05615 A18 D1 D2 D3 D4 1 -0.00267 0.01093 -0.00215 0.00540 -0.00769 D5 D6 D7 D8 D9 1 0.10331 -0.21813 0.11375 -0.20770 -0.09843 D10 D11 D12 D13 D14 1 0.21883 -0.10617 0.21110 0.00453 0.28876 D15 D16 1 -0.28634 -0.00211 RFO step: Lambda0=1.590812375D-08 Lambda=-3.45338297D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047252 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08214 0.00000 0.00000 0.00002 0.00002 2.08216 R2 2.64091 -0.00003 0.00000 -0.00008 -0.00008 2.64083 R3 2.61131 0.00005 0.00000 -0.00002 -0.00002 2.61129 R4 5.12469 0.00000 0.00000 -0.00061 -0.00061 5.12408 R5 5.22882 -0.00004 0.00000 -0.00210 -0.00210 5.22672 R6 2.08213 0.00001 0.00000 0.00004 0.00004 2.08217 R7 2.61115 0.00013 0.00000 0.00021 0.00021 2.61136 R8 5.12535 0.00000 0.00000 -0.00110 -0.00110 5.12424 R9 5.22918 -0.00003 0.00000 -0.00220 -0.00220 5.22698 R10 2.07659 -0.00001 0.00000 -0.00003 -0.00003 2.07656 R11 2.08017 0.00000 0.00000 -0.00001 -0.00001 2.08016 R12 4.00396 0.00000 0.00000 0.00045 0.00045 4.00441 R13 4.54049 -0.00001 0.00000 -0.00058 -0.00058 4.53991 R14 4.51682 0.00001 0.00000 0.00081 0.00081 4.51763 R15 4.86706 0.00002 0.00000 0.00133 0.00133 4.86839 R16 2.07651 0.00001 0.00000 0.00007 0.00007 2.07659 R17 2.08015 0.00000 0.00000 -0.00001 -0.00001 2.08014 R18 4.00533 -0.00003 0.00000 -0.00069 -0.00069 4.00465 R19 4.54122 -0.00002 0.00000 -0.00118 -0.00118 4.54004 R20 4.51778 0.00000 0.00000 0.00000 0.00000 4.51778 R21 4.86851 0.00002 0.00000 -0.00013 -0.00013 4.86838 R22 4.47623 0.00001 0.00000 -0.00017 -0.00017 4.47607 R23 4.47587 0.00000 0.00000 0.00018 0.00018 4.47605 R24 2.07802 0.00000 0.00000 -0.00001 -0.00001 2.07802 R25 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R26 2.61325 0.00008 0.00000 0.00012 0.00012 2.61338 R27 2.07803 0.00000 0.00000 0.00000 0.00000 2.07804 R28 2.07915 0.00000 0.00000 -0.00003 -0.00003 2.07912 A1 2.06611 0.00003 0.00000 0.00020 0.00020 2.06631 A2 2.08842 -0.00002 0.00000 -0.00008 -0.00008 2.08834 A3 2.11502 0.00000 0.00000 -0.00008 -0.00008 2.11495 A4 2.06617 0.00001 0.00000 0.00008 0.00008 2.06625 A5 2.11492 0.00003 0.00000 0.00009 0.00009 2.11501 A6 2.08845 -0.00003 0.00000 -0.00013 -0.00013 2.08832 A7 2.09452 -0.00002 0.00000 -0.00007 -0.00007 2.09445 A8 2.11610 -0.00001 0.00000 -0.00009 -0.00009 2.11601 A9 2.00235 0.00003 0.00000 0.00020 0.00020 2.00254 A10 2.09463 -0.00002 0.00000 -0.00019 -0.00019 2.09444 A11 2.11613 -0.00001 0.00000 -0.00002 -0.00002 2.11611 A12 2.00241 0.00002 0.00000 0.00016 0.00016 2.00256 A13 2.01160 0.00003 0.00000 0.00020 0.00020 2.01180 A14 2.09472 -0.00002 0.00000 -0.00014 -0.00014 2.09458 A15 2.09428 -0.00001 0.00000 -0.00003 -0.00003 2.09425 A16 2.09467 -0.00002 0.00000 -0.00009 -0.00009 2.09458 A17 2.09424 -0.00001 0.00000 0.00002 0.00002 2.09425 A18 2.01155 0.00002 0.00000 0.00020 0.00020 2.01175 D1 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D2 -2.96432 -0.00001 0.00000 -0.00028 -0.00028 -2.96460 D3 2.96416 0.00001 0.00000 0.00029 0.00029 2.96445 D4 -0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 D5 0.01125 0.00000 0.00000 -0.00015 -0.00015 0.01110 D6 -2.71583 0.00000 0.00000 -0.00029 -0.00029 -2.71612 D7 -2.95081 0.00000 0.00000 -0.00047 -0.00047 -2.95128 D8 0.60529 -0.00001 0.00000 -0.00061 -0.00061 0.60469 D9 2.95050 0.00001 0.00000 0.00052 0.00052 2.95102 D10 -0.60502 0.00001 0.00000 0.00040 0.00040 -0.60462 D11 -0.01146 -0.00001 0.00000 0.00021 0.00021 -0.01125 D12 2.71621 0.00000 0.00000 0.00009 0.00009 2.71629 D13 0.00013 0.00001 0.00000 -0.00015 -0.00015 -0.00002 D14 2.69598 0.00000 0.00000 0.00022 0.00022 2.69620 D15 -2.69612 0.00001 0.00000 -0.00026 -0.00026 -2.69637 D16 -0.00027 0.00000 0.00000 0.00011 0.00011 -0.00016 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-1.647110D-07 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(1,5) 1.3818 -DE/DX = 0.0001 ! ! R4 R(1,14) 2.7119 -DE/DX = 0.0 ! ! R5 R(1,15) 2.767 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,7) 1.3818 -DE/DX = 0.0001 ! ! R8 R(3,11) 2.7122 -DE/DX = 0.0 ! ! R9 R(3,12) 2.7672 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0989 -DE/DX = 0.0 ! ! R11 R(5,10) 1.1008 -DE/DX = 0.0 ! ! R12 R(5,14) 2.1188 -DE/DX = 0.0 ! ! R13 R(5,15) 2.4027 -DE/DX = 0.0 ! ! R14 R(5,16) 2.3902 -DE/DX = 0.0 ! ! R15 R(6,14) 2.5755 -DE/DX = 0.0 ! ! R16 R(7,8) 1.0988 -DE/DX = 0.0 ! ! R17 R(7,9) 1.1008 -DE/DX = 0.0 ! ! R18 R(7,11) 2.1195 -DE/DX = 0.0 ! ! R19 R(7,12) 2.4031 -DE/DX = 0.0 ! ! R20 R(7,13) 2.3907 -DE/DX = 0.0 ! ! R21 R(8,11) 2.5763 -DE/DX = 0.0 ! ! R22 R(9,11) 2.3687 -DE/DX = 0.0 ! ! R23 R(10,14) 2.3685 -DE/DX = 0.0 ! ! R24 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R25 R(11,13) 1.1002 -DE/DX = 0.0 ! ! R26 R(11,14) 1.3829 -DE/DX = 0.0001 ! ! R27 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R28 R(14,16) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3796 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6574 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.1819 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3826 -DE/DX = 0.0 ! ! A5 A(1,3,7) 121.176 -DE/DX = 0.0 ! ! A6 A(4,3,7) 119.6594 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.0073 -DE/DX = 0.0 ! ! A8 A(1,5,10) 121.2435 -DE/DX = 0.0 ! ! A9 A(6,5,10) 114.726 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.0133 -DE/DX = 0.0 ! ! A11 A(3,7,9) 121.2455 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.7295 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.2563 -DE/DX = 0.0 ! ! A14 A(12,11,14) 120.0187 -DE/DX = 0.0 ! ! A15 A(13,11,14) 119.9937 -DE/DX = 0.0 ! ! A16 A(11,14,15) 120.0156 -DE/DX = 0.0 ! ! A17 A(11,14,16) 119.991 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.2534 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0074 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -169.843 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 169.8338 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6447 -DE/DX = 0.0 ! ! D6 D(2,1,5,10) -155.6059 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -169.0687 -DE/DX = 0.0 ! ! D8 D(3,1,5,10) 34.6808 -DE/DX = 0.0 ! ! D9 D(1,3,7,8) 169.051 -DE/DX = 0.0 ! ! D10 D(1,3,7,9) -34.6649 -DE/DX = 0.0 ! ! D11 D(4,3,7,8) -0.6568 -DE/DX = 0.0 ! ! D12 D(4,3,7,9) 155.6273 -DE/DX = 0.0 ! ! D13 D(12,11,14,15) 0.0074 -DE/DX = 0.0 ! ! D14 D(12,11,14,16) 154.468 -DE/DX = 0.0 ! ! D15 D(13,11,14,15) -154.4761 -DE/DX = 0.0 ! ! D16 D(13,11,14,16) -0.0156 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016654 -0.009143 0.004370 2 1 0 -0.008923 -0.038582 1.105504 3 6 0 1.261179 -0.009109 -0.631390 4 1 0 2.168389 -0.038397 -0.006800 5 6 0 -1.146751 0.234582 -0.700320 6 1 0 -2.089011 0.408330 -0.162262 7 6 0 1.371903 0.234614 -1.986974 8 1 0 2.359937 0.408733 -2.435222 9 1 0 0.599329 -0.105869 -2.693296 10 1 0 -1.266400 -0.106088 -1.740194 11 6 0 0.522604 2.175192 -2.059484 12 1 0 1.400766 2.597454 -1.549838 13 1 0 0.578780 2.161966 -3.158186 14 6 0 -0.708787 2.174898 -1.430183 15 1 0 -0.810331 2.597051 -0.419886 16 1 0 -1.632109 2.161695 -2.028366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101824 0.000000 3 C 1.397510 2.151935 0.000000 4 H 2.151963 2.444975 1.101817 0.000000 5 C 1.381847 2.151806 2.421211 3.397887 0.000000 6 H 2.153108 2.476636 3.408535 4.283595 1.098886 7 C 2.421068 3.397754 1.381763 2.151747 2.828267 8 H 3.408403 4.283495 2.153062 2.476662 3.916258 9 H 2.761570 3.847775 2.167686 3.111874 2.671452 10 H 2.167748 3.111881 2.761795 3.847989 1.100778 11 C 3.047425 3.898777 2.712216 3.438327 2.898282 12 H 3.335518 3.998343 2.767165 3.149273 3.576966 13 H 3.877043 4.833927 3.400578 4.159289 3.568385 14 C 2.711870 3.437878 3.047740 3.899081 2.118806 15 H 2.766973 3.148909 3.335859 3.998624 2.402724 16 H 3.400437 4.158977 3.877506 4.834348 2.390198 6 7 8 9 10 6 H 0.000000 7 C 3.916335 0.000000 8 H 4.995948 1.098843 0.000000 9 H 3.727962 1.100768 1.852339 0.000000 10 H 1.852346 2.671633 3.728060 2.095077 0.000000 11 C 3.679917 2.119531 2.576305 2.368721 2.916628 12 H 4.346973 2.403109 2.548414 3.042655 3.802519 13 H 4.378117 2.390704 2.601734 2.315085 3.249532 14 C 2.575540 2.898963 3.680558 2.916936 2.368530 15 H 2.547919 3.577571 4.347518 3.802802 3.042725 16 H 2.601037 3.569236 4.378909 3.250122 2.315087 11 12 13 14 15 11 C 0.000000 12 H 1.099642 0.000000 13 H 1.100217 1.857981 0.000000 14 C 1.382875 2.154782 2.154992 0.000000 15 H 2.154753 2.483091 3.101163 1.099647 0.000000 16 H 2.154980 3.101162 2.482846 1.100237 1.857972 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 1.253822 0.701670 -0.286346 2 1 0 1.840851 1.226901 -1.056765 3 6 0 1.257358 -0.695835 -0.286409 4 1 0 1.846917 -1.218067 -1.056924 5 6 0 0.380033 1.414887 0.511974 6 1 0 0.265462 2.498489 0.369748 7 6 0 0.387212 -1.413371 0.511875 8 1 0 0.277750 -2.497443 0.369527 9 1 0 0.091888 -1.047476 1.507161 10 1 0 0.086725 1.047595 1.507353 11 6 0 -1.454640 -0.694701 -0.251999 12 1 0 -1.299364 -1.244458 -1.191611 13 1 0 -1.997553 -1.245963 0.530197 14 6 0 -1.457796 0.688170 -0.251966 15 1 0 -1.305148 1.238626 -1.191604 16 1 0 -2.003458 1.236876 0.530145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774181 3.8571926 2.4535982 ********************************************************************** 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 -- -1.36484 -1.17082 -1.10547 -0.89142 -0.80933 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58398 -0.53127 -0.51042 Alpha occ. eigenvalues -- -0.49731 -0.46894 -0.45569 -0.43855 -0.42471 Alpha occ. eigenvalues -- -0.32503 -0.32396 Alpha virt. eigenvalues -- 0.02319 0.03375 0.10688 0.15321 0.15508 Alpha virt. eigenvalues -- 0.16102 0.16360 0.16856 0.16979 0.18788 Alpha virt. eigenvalues -- 0.18948 0.19152 0.20521 0.20545 0.20736 Alpha virt. eigenvalues -- 0.21906 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165105 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878544 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169081 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897648 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 4.169170 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897635 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890086 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890096 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212139 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.892016 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 C 0.000000 0.000000 0.000000 0.000000 8 H 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 0.895423 0.000000 0.000000 0.000000 14 C 0.000000 4.212053 0.000000 0.000000 15 H 0.000000 0.000000 0.892029 0.000000 16 H 0.000000 0.000000 0.000000 0.895424 Mulliken atomic charges: 1 1 C -0.165105 2 H 0.121456 3 C -0.165012 4 H 0.121462 5 C -0.169081 6 H 0.102352 7 C -0.169170 8 H 0.102365 9 H 0.109914 10 H 0.109904 11 C -0.212139 12 H 0.107984 13 H 0.104577 14 C -0.212053 15 H 0.107971 16 H 0.104576 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.043649 2 H 0.000000 3 C -0.043551 4 H 0.000000 5 C 0.043175 6 H 0.000000 7 C 0.043109 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000422 12 H 0.000000 13 H 0.000000 14 C 0.000494 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 C,1,B2,2,A1 H,3,B3,1,A2,2,D1,0 C,1,B4,3,A3,4,D2,0 H,5,B5,1,A4,3,D3,0 C,3,B6,1,A5,5,D4,0 H,7,B7,3,A6,1,D5,0 H,7,B8,3,A7,1,D6,0 H,5,B9,1,A8,3,D7,0 C,7,B10,3,A9,1,D8,0 H,11,B11,7,A10,3,D9,0 H,11,B12,7,A11,3,D10,0 C,11,B13,7,A12,3,D11,0 H,14,B14,11,A13,7,D12,0 H,14,B15,11,A14,7,D13,0 Variables: B1=1.10182365 B2=1.39751008 B3=1.10181664 B4=1.38184656 B5=1.09888551 B6=1.38176278 B7=1.09884342 B8=1.10076759 B9=1.10077779 B10=2.11953057 B11=1.09964237 B12=1.10021664 B13=1.38287495 B14=1.09964673 B15=1.10023688 A1=118.37959069 A2=118.38260634 A3=121.18193374 A4=120.00726657 A5=121.17602593 A6=120.01325506 A7=121.24554988 A8=121.2434699 A9=99.37795647 A10=90.90112619 A11=90.15453681 A12=109.94051821 A13=120.01564065 A14=119.99095007 D1=-0.00736271 D2=169.83380457 D3=-169.06868257 D4=-0.00181996 D5=169.05098024 D6=-34.6649306 D7=34.6807963 D8=59.72288173 D9=70.73287671 D10=-174.00470645 D11=-51.81210909 D12=103.24209799 D13=-102.29733377 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|14-Dec-2010|0||# opt=(ts,modred undant) ram1 geom=connectivity||DA transition state optimisation Bond/ Derivative||0,1|C,0.0166536936,-0.0091428027,0.0043704853|H,-0.0089226 86,-0.0385815079,1.1055037915|C,1.2611790406,-0.009109093,-0.631389752 4|H,2.1683886841,-0.0383969978,-0.0067996618|C,-1.1467507597,0.2345818 548,-0.7003197135|H,-2.0890111054,0.4083298869,-0.1622617017|C,1.37190 28288,0.2346137602,-1.9869736783|H,2.359937387,0.408733356,-2.43522242 15|H,0.5993288821,-0.1058685238,-2.6932955617|H,-1.2664004973,-0.10608 82506,-1.7401944944|C,0.5226039577,2.175191909,-2.0594837864|H,1.40076 63959,2.5974537515,-1.5498378229|H,0.578780291,2.1619655176,-3.1581857 156|C,-0.7087867436,2.1748975313,-1.4301826077|H,-0.8103305664,2.59705 08161,-0.4198864219|H,-1.6321089201,2.1616954661,-2.0283657424||Versio n=IA32W-G03RevE.01|State=1-A|HF=0.1116292|RMSD=0.000e+000|RMSF=4.512e- 005|Thermal=0.|Dipole=-0.0754642,0.1459236,-0.1473212|PG=C01 [X(C6H10) ]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 15:30:48 2010.