Entering Link 1 = C:\G03W\l1.exe PID= 3804. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Dec-2010 ****************************************** %chk=DATS_2bl_opt_to_min.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=150,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------------------------- DA transition state optimisation -------------------------------- 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 5 B10 1 A9 3 D8 0 H 11 B11 5 A10 1 D9 0 H 11 B12 5 A11 1 D10 0 C 11 B13 5 A12 1 D11 0 H 14 B14 11 A13 5 D12 0 H 14 B15 11 A14 5 D13 0 Variables: B1 1.07 B2 1.3552 B3 1.07 B4 1.54 B5 1.07 B6 1.54 B7 1.07 B8 1.07 B9 1.07 B10 3.22107 B11 1.07 B12 1.07 B13 1.54 B14 1.07 B15 1.07 A1 119.88653 A2 120.22695 A3 120.22695 A4 109.4712 A5 119.88653 A6 109.4712 A7 109.47123 A8 109.4712 A9 91.35091 A10 113.01407 A11 134.84521 A12 41.31681 A13 109.4712 A14 109.47123 D1 0. D2 -180. D3 -141.31 D4 0. D5 126.73 D6 -113.27001 D7 98.68999 D8 -28.7283 D9 -51.65582 D10 149.39436 D11 -145.40137 D12 103.05449 D13 -136.94552 6 tetrahedral angles replaced. The following ModRedundant input section has been read: B 7 11 2.2000 F B 5 14 2.2000 F Iteration 1 RMS(Cart)= 0.08974309 RMS(Int)= 0.01901599 Iteration 2 RMS(Cart)= 0.11024812 RMS(Int)= 0.01160439 Iteration 3 RMS(Cart)= 0.07437033 RMS(Int)= 0.00284641 Iteration 4 RMS(Cart)= 0.00448633 RMS(Int)= 0.00000762 Iteration 5 RMS(Cart)= 0.00001605 RMS(Int)= 0.00000000 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,5) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,7) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,10) 1.07 estimate D2E/DX2 ! ! R8 R(5,14) 2.2 Frozen ! ! R9 R(5,15) 2.6043 estimate D2E/DX2 ! ! R10 R(6,14) 2.5134 estimate D2E/DX2 ! ! R11 R(7,8) 1.07 estimate D2E/DX2 ! ! R12 R(7,9) 1.07 estimate D2E/DX2 ! ! R13 R(7,11) 2.2 Frozen ! ! R14 R(7,12) 2.625 estimate D2E/DX2 ! ! R15 R(8,11) 2.0376 estimate D2E/DX2 ! ! R16 R(11,12) 1.07 estimate D2E/DX2 ! ! R17 R(11,13) 1.07 estimate D2E/DX2 ! ! R18 R(11,14) 1.54 estimate D2E/DX2 ! ! R19 R(14,15) 1.07 estimate D2E/DX2 ! ! R20 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,7) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,7) 119.8865 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,10) 109.4712 estimate D2E/DX2 ! ! A9 A(6,5,10) 109.4712 estimate D2E/DX2 ! ! A10 A(3,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(3,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A13 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A14 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A15 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! A16 A(11,14,15) 109.4712 estimate D2E/DX2 ! ! A17 A(11,14,16) 109.4712 estimate D2E/DX2 ! ! A18 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 180.0 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,5,6) 38.69 estimate D2E/DX2 ! ! D5 D(2,1,5,10) -81.31 estimate D2E/DX2 ! ! D6 D(3,1,5,6) -141.31 estimate D2E/DX2 ! ! D7 D(1,3,7,8) 126.73 estimate D2E/DX2 ! ! D8 D(1,3,7,9) -113.27 estimate D2E/DX2 ! ! D9 D(4,3,7,8) -53.27 estimate D2E/DX2 ! ! D10 D(12,11,14,15) 0.0 estimate D2E/DX2 ! ! D11 D(12,11,14,16) 120.0 estimate D2E/DX2 ! ! D12 D(13,11,14,15) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 60 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093506 -0.024783 -0.003837 2 1 0 -0.124991 -0.068664 1.064799 3 6 0 1.099770 0.051409 -0.641687 4 1 0 2.010546 0.067836 -0.080335 5 6 0 -1.404343 -0.048426 -0.811765 6 1 0 -2.146655 0.531448 -0.304203 7 6 0 1.145084 0.114565 -2.179724 8 1 0 1.723722 0.961245 -2.485031 9 1 0 1.592977 -0.779530 -2.560364 10 1 0 -1.745288 -1.057991 -0.908896 11 6 0 0.020420 1.502639 -3.463617 12 1 0 0.600431 2.395680 -3.358902 13 1 0 -0.442670 1.489160 -4.428120 14 6 0 -1.065439 1.464859 -2.372250 15 1 0 -0.988401 2.340399 -1.762009 16 1 0 -2.031503 1.433880 -2.831227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.427032 1.070000 0.000000 5 C 1.540000 2.271265 2.511867 3.494278 0.000000 6 H 2.148263 2.514245 3.299032 4.188959 1.070000 7 C 2.507591 3.489068 1.540000 2.271265 2.897837 8 H 3.229690 4.132765 2.148263 2.581281 3.688366 9 H 3.154315 4.074132 2.148263 2.653854 3.546271 10 H 2.148263 2.738540 3.065375 4.007529 1.070000 11 C 3.783659 4.795487 3.351769 4.179218 3.386455 12 H 4.194836 5.115502 3.623285 4.261019 4.059640 13 H 4.689160 5.718383 4.333973 5.190536 4.045616 14 C 2.961936 3.879361 3.111401 4.082429 2.200000 15 H 3.079950 3.813123 3.294701 4.121438 2.604315 16 H 3.725274 4.590365 4.063272 5.076578 2.582400 6 7 8 9 10 6 H 0.000000 7 C 3.811420 0.000000 8 H 4.463245 1.070000 0.000000 9 H 4.560019 1.070000 1.747303 0.000000 10 H 1.747303 3.368107 4.312255 3.734822 0.000000 11 C 3.952382 2.200000 2.037639 2.914978 4.025066 12 H 4.511433 2.624993 2.020652 3.421223 4.840741 13 H 4.563712 3.076647 2.957624 3.574818 4.535387 14 C 2.513385 2.597455 2.836505 3.484227 2.994724 15 H 2.595969 3.111364 3.127369 4.127329 3.584653 16 H 2.685795 3.500822 3.800651 4.255514 3.160174 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 1.540000 2.148263 2.148263 0.000000 15 H 2.148263 2.253333 2.851417 1.070000 0.000000 16 H 2.148263 2.851417 2.253334 1.070000 1.747303 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 1.693258 0.175944 -0.228383 2 1 0 2.649619 0.356433 -0.673015 3 6 0 1.173705 -1.075708 -0.228938 4 1 0 1.716570 -1.884081 -0.672482 5 6 0 0.911939 1.339396 0.409989 6 1 0 1.033928 2.220073 -0.185349 7 6 0 -0.202739 -1.335478 0.411000 8 1 0 -0.836357 -1.830932 -0.294658 9 1 0 -0.082726 -1.952232 1.277090 10 1 0 1.285180 1.521030 1.396194 11 6 0 -2.061262 -0.230403 0.005163 12 1 0 -2.357139 -0.661131 -0.928556 13 1 0 -2.930593 0.081007 0.545706 14 6 0 -1.155252 0.987318 -0.255417 15 1 0 -1.031462 1.120642 -1.309837 16 1 0 -1.604916 1.862780 0.164425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7417456 2.9140241 1.9997075 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 119.1030505526 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= 0.725D+00 DiagD=T ESCF= 14.455083 Diff= 0.101D+02 RMSDP= 0.243D+00. It= 2 PL= 0.599D-01 DiagD=T ESCF= 8.351232 Diff=-0.610D+01 RMSDP= 0.708D-02. It= 3 PL= 0.164D-01 DiagD=F ESCF= 7.879124 Diff=-0.472D+00 RMSDP= 0.352D-02. It= 4 PL= 0.490D-02 DiagD=F ESCF= 7.801248 Diff=-0.779D-01 RMSDP= 0.543D-03. It= 5 PL= 0.271D-02 DiagD=F ESCF= 7.822134 Diff= 0.209D-01 RMSDP= 0.303D-03. It= 6 PL= 0.156D-02 DiagD=F ESCF= 7.821610 Diff=-0.524D-03 RMSDP= 0.383D-03. It= 7 PL= 0.169D-03 DiagD=F ESCF= 7.821081 Diff=-0.530D-03 RMSDP= 0.344D-04. It= 8 PL= 0.111D-03 DiagD=F ESCF= 7.821348 Diff= 0.267D-03 RMSDP= 0.219D-04. 3-point extrapolation. It= 9 PL= 0.810D-04 DiagD=F ESCF= 7.821346 Diff=-0.227D-05 RMSDP= 0.415D-04. It= 10 PL= 0.335D-03 DiagD=F ESCF= 7.821344 Diff=-0.208D-05 RMSDP= 0.301D-04. It= 11 PL= 0.115D-03 DiagD=F ESCF= 7.821347 Diff= 0.362D-05 RMSDP= 0.198D-04. It= 12 PL= 0.776D-04 DiagD=F ESCF= 7.821345 Diff=-0.183D-05 RMSDP= 0.397D-04. It= 13 PL= 0.759D-05 DiagD=F ESCF= 7.821341 Diff=-0.437D-05 RMSDP= 0.102D-05. It= 14 PL= 0.267D-05 DiagD=F ESCF= 7.821344 Diff= 0.296D-05 RMSDP= 0.602D-06. It= 15 PL= 0.180D-05 DiagD=F ESCF= 7.821344 Diff=-0.187D-08 RMSDP= 0.759D-06. It= 16 PL= 0.417D-06 DiagD=F ESCF= 7.821344 Diff=-0.191D-08 RMSDP= 0.838D-07. Energy= 0.287434726104 NIter= 17. Dipole moment= -0.072379 -0.070832 -0.225108 ********************************************************************** 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 -- -1.29672 -1.16029 -1.06164 -0.90819 -0.82143 Alpha occ. eigenvalues -- -0.68766 -0.58710 -0.56810 -0.51177 -0.50584 Alpha occ. eigenvalues -- -0.48820 -0.47527 -0.44455 -0.43604 -0.37063 Alpha occ. eigenvalues -- -0.35220 -0.30158 Alpha virt. eigenvalues -- -0.00236 0.03167 0.05491 0.15797 0.15890 Alpha virt. eigenvalues -- 0.16289 0.16824 0.17984 0.18284 0.18430 Alpha virt. eigenvalues -- 0.18621 0.18933 0.19200 0.19432 0.19824 Alpha virt. eigenvalues -- 0.21106 0.22017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166250 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880536 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.173307 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.865088 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151771 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.932428 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 4.118438 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.930894 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890576 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895183 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.181307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.917410 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 0.894560 0.000000 0.000000 0.000000 14 C 0.000000 4.142533 0.000000 0.000000 15 H 0.000000 0.000000 0.925250 0.000000 16 H 0.000000 0.000000 0.000000 0.934470 Mulliken atomic charges: 1 1 C -0.166250 2 H 0.119464 3 C -0.173307 4 H 0.134912 5 C -0.151771 6 H 0.067572 7 C -0.118438 8 H 0.069106 9 H 0.109424 10 H 0.104817 11 C -0.181307 12 H 0.082590 13 H 0.105440 14 C -0.142533 15 H 0.074750 16 H 0.065530 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046786 2 H 0.000000 3 C -0.038395 4 H 0.000000 5 C 0.020618 6 H 0.000000 7 C 0.060092 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.006722 12 H 0.000000 13 H 0.000000 14 C -0.002252 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 -0.014758094 0.002025988 -0.069429982 2 1 -0.007850579 -0.000280504 0.018763818 3 6 -0.070988987 0.002059434 -0.056418897 4 1 0.020407306 0.002045896 0.000248819 5 6 0.081269288 0.060454141 0.010132018 6 1 -0.018650053 0.019142963 0.005199298 7 6 0.016470114 0.043786518 0.034176556 8 1 0.030895471 0.017502248 0.001203912 9 1 -0.015618509 -0.023734542 -0.020716722 10 1 -0.002457665 -0.018034226 -0.029438949 11 6 -0.052339305 -0.045228619 0.113605717 12 1 0.026636371 0.011349292 0.003855810 13 1 0.005237055 -0.028823281 -0.024508557 14 6 0.023109218 -0.038618772 -0.010953790 15 1 0.004651898 0.009725553 0.028271320 16 1 -0.026013528 -0.013372089 -0.003990373 ------------------------------------------------------------------- Cartesian Forces: Max 0.113605717 RMS 0.034216227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116944674 RMS 0.048271395 Search for a local minimum. Step number 1 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 2.82017069D-02. Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.10426672 RMS(Int)= 0.02014656 Iteration 2 RMS(Cart)= 0.04810186 RMS(Int)= 0.00481886 Iteration 3 RMS(Cart)= 0.00228586 RMS(Int)= 0.00442746 Iteration 4 RMS(Cart)= 0.00002127 RMS(Int)= 0.00442745 Iteration 5 RMS(Cart)= 0.00000054 RMS(Int)= 0.00442745 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01898 0.00000 0.03094 0.03094 2.05295 R2 2.56096 -0.01557 0.00000 -0.01802 -0.01802 2.54294 R3 2.91018 -0.03487 0.00000 -0.11389 -0.11389 2.79629 R4 2.02201 0.01753 0.00000 0.02616 0.02616 2.04817 R5 2.91018 -0.08137 0.00000 -0.09178 -0.09178 2.81840 R6 2.02201 0.07257 0.00000 0.03102 0.03102 2.05303 R7 2.02201 0.02047 0.00000 0.03609 0.03609 2.05810 R8 4.15740 -0.03108 0.00000 0.00000 0.00000 4.15740 R9 4.92144 -0.03843 0.00000 -0.11426 -0.11426 4.80719 R10 4.74961 -0.09597 0.00000 -0.00153 -0.00153 4.74808 R11 2.02201 0.01796 0.00000 0.02459 0.02459 2.04659 R12 2.02201 0.02066 0.00000 0.02621 0.02621 2.04822 R13 4.15740 -0.03367 0.00000 0.00000 0.00000 4.15740 R14 4.96052 0.04133 0.00000 -0.10383 -0.10383 4.85669 R15 3.85058 0.11694 0.00000 0.25394 0.25394 4.10452 R16 2.02201 0.00078 0.00000 0.04026 0.04026 2.06227 R17 2.02201 0.02019 0.00000 0.03777 0.03777 2.05977 R18 2.91018 -0.04489 0.00000 -0.11101 -0.11101 2.79917 R19 2.02201 0.04570 0.00000 0.02891 0.02891 2.05091 R20 2.02201 0.02559 0.00000 0.02229 0.02229 2.04429 A1 2.09241 -0.00995 0.00000 0.00584 0.00576 2.09817 A2 2.09241 -0.02464 0.00000 -0.03750 -0.03759 2.05483 A3 2.09836 0.03459 0.00000 0.03166 0.03158 2.12994 A4 2.09836 0.01083 0.00000 -0.01053 -0.01060 2.08776 A5 2.09241 -0.00027 0.00000 0.08408 0.08403 2.17645 A6 2.09241 -0.01056 0.00000 -0.07356 -0.07358 2.01883 A7 1.91063 -0.04120 0.00000 0.07289 0.06903 1.97966 A8 1.91063 0.01898 0.00000 0.05899 0.05510 1.96573 A9 1.91063 -0.00917 0.00000 0.05963 0.05353 1.96416 A10 1.91063 0.10783 0.00000 0.07945 0.07014 1.98077 A11 1.91063 0.02942 0.00000 0.09719 0.08795 1.99858 A12 1.91063 0.00579 0.00000 0.10814 0.09484 2.00548 A13 1.91063 0.02615 0.00000 0.04594 0.03561 1.94625 A14 1.91063 0.03039 0.00000 0.09263 0.08582 1.99646 A15 1.91063 0.04229 0.00000 0.08558 0.07875 1.98938 A16 1.91063 -0.03160 0.00000 0.03601 0.03092 1.94155 A17 1.91063 0.01378 0.00000 0.07006 0.06508 1.97571 A18 1.91063 -0.00381 0.00000 0.10293 0.09507 2.00570 D1 0.00000 -0.03876 0.00000 -0.00246 -0.00504 -0.00504 D2 3.14159 -0.09634 0.00000 0.01233 0.01453 -3.12707 D3 3.14159 -0.06808 0.00000 -0.02982 -0.02944 3.11216 D4 0.67527 -0.08067 0.00000 -0.05184 -0.04790 0.62736 D5 -1.41913 -0.05583 0.00000 -0.20563 -0.20995 -1.62908 D6 -2.46632 -0.05135 0.00000 -0.02448 -0.02409 -2.49041 D7 2.21186 -0.04775 0.00000 0.01951 0.01309 2.22495 D8 -1.97693 0.04340 0.00000 0.26012 0.26882 -1.70812 D9 -0.92974 -0.10513 0.00000 0.03424 0.03196 -0.89777 D10 0.00000 0.04255 0.00000 -0.13460 -0.13311 -0.13311 D11 2.09439 0.02697 0.00000 0.05642 0.06201 2.15640 D12 -2.09439 -0.03398 0.00000 -0.30000 -0.30708 -2.40148 Item Value Threshold Converged? Maximum Force 0.116945 0.000450 NO RMS Force 0.048821 0.000300 NO Maximum Displacement 0.459623 0.001800 NO RMS Displacement 0.135338 0.001200 NO Predicted change in Energy=-8.856830D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090058 -0.012396 -0.050225 2 1 0 -0.127725 -0.066006 1.034172 3 6 0 1.094894 0.058188 -0.684041 4 1 0 2.011832 0.066002 -0.106217 5 6 0 -1.375075 0.010285 -0.783591 6 1 0 -2.156294 0.562851 -0.269136 7 6 0 1.262394 0.153065 -2.162998 8 1 0 1.890078 0.978930 -2.474242 9 1 0 1.473192 -0.790410 -2.653096 10 1 0 -1.699550 -0.982797 -1.091233 11 6 0 -0.039306 1.485386 -3.333680 12 1 0 0.610088 2.361923 -3.303435 13 1 0 -0.340275 1.245938 -4.353558 14 6 0 -1.161581 1.521999 -2.367617 15 1 0 -1.071726 2.366846 -1.692318 16 1 0 -2.130734 1.413919 -2.835953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086374 0.000000 3 C 1.345666 2.112458 0.000000 4 H 2.104097 2.428089 1.083844 0.000000 5 C 1.479733 2.205893 2.472439 3.454429 0.000000 6 H 2.155960 2.491819 3.316181 4.200795 1.086415 7 C 2.514023 3.493181 1.491432 2.190796 2.979831 8 H 3.283218 4.179998 2.164463 2.540827 3.802342 9 H 3.134326 4.084562 2.177247 2.740469 3.499827 10 H 2.148451 2.797943 3.009713 3.980527 1.089100 11 C 3.609294 4.636029 3.216192 4.079012 3.234681 12 H 4.087905 5.025339 3.521854 4.178318 3.977523 13 H 4.490510 5.549234 4.115314 4.996455 3.916927 14 C 2.978731 3.893942 3.173145 4.159857 2.200000 15 H 3.053020 3.774076 3.322764 4.161482 2.543853 16 H 3.736176 4.602183 4.107725 5.140934 2.598731 6 7 8 9 10 6 H 0.000000 7 C 3.929640 0.000000 8 H 4.626958 1.083011 0.000000 9 H 4.548379 1.083872 1.826567 0.000000 10 H 1.809278 3.348429 4.318161 3.541571 0.000000 11 C 3.837205 2.200000 2.172017 2.816043 3.725172 12 H 4.482912 2.570049 2.058788 3.332431 4.627679 13 H 4.521840 2.925999 2.928754 3.213557 4.178235 14 C 2.512577 2.791327 3.101438 3.517210 2.862266 15 H 2.540892 3.251228 3.363034 4.167490 3.460574 16 H 2.704352 3.681840 4.060417 4.228569 2.995699 11 12 13 14 15 11 C 0.000000 12 H 1.091304 0.000000 13 H 1.089985 1.803156 0.000000 14 C 1.481256 2.172565 2.166728 0.000000 15 H 2.130008 2.328995 2.978867 1.085297 0.000000 16 H 2.151026 2.937577 2.353101 1.081793 1.826874 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 -1.633382 -0.266859 -0.194197 2 1 0 -2.594612 -0.521731 -0.631559 3 6 0 -1.196782 1.005868 -0.213241 4 1 0 -1.807580 1.774915 -0.671729 5 6 0 -0.827393 -1.364610 0.384539 6 1 0 -0.909658 -2.297524 -0.166099 7 6 0 0.110305 1.463493 0.340359 8 1 0 0.701100 2.035475 -0.364418 9 1 0 0.053406 1.885928 1.336898 10 1 0 -1.000047 -1.493374 1.452129 11 6 0 1.929881 0.278949 -0.014603 12 1 0 2.246433 0.794928 -0.922625 13 1 0 2.735648 0.227899 0.717655 14 6 0 1.249267 -1.015069 -0.252095 15 1 0 1.060721 -1.171994 -1.309306 16 1 0 1.723209 -1.845149 0.254485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5272280 3.0972935 2.0319182 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 119.5512355426 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= 0.723D+00 DiagD=T ESCF= 87.753668 Diff= 0.834D+02 RMSDP= 0.243D+00. It= 2 PL= 0.661D-01 DiagD=T ESCF= 18.422928 Diff=-0.693D+02 RMSDP= 0.390D-01. It= 3 PL= 0.430D-01 DiagD=F ESCF= 7.716669 Diff=-0.107D+02 RMSDP= 0.380D-01. It= 4 PL= 0.923D-02 DiagD=F ESCF= 2.091289 Diff=-0.563D+01 RMSDP= 0.662D-02. It= 5 PL= 0.654D-02 DiagD=F ESCF= 5.631583 Diff= 0.354D+01 RMSDP= 0.311D-02. It= 6 PL= 0.274D-02 DiagD=F ESCF= 5.571439 Diff=-0.601D-01 RMSDP= 0.176D-02. It= 7 PL= 0.447D-03 DiagD=F ESCF= 5.557450 Diff=-0.140D-01 RMSDP= 0.161D-03. It= 8 PL= 0.155D-03 DiagD=F ESCF= 5.562978 Diff= 0.553D-02 RMSDP= 0.866D-04. It= 9 PL= 0.677D-04 DiagD=F ESCF= 5.562939 Diff=-0.395D-04 RMSDP= 0.735D-04. It= 10 PL= 0.388D-04 DiagD=F ESCF= 5.562919 Diff=-0.197D-04 RMSDP= 0.202D-04. It= 11 PL= 0.236D-04 DiagD=F ESCF= 5.562924 Diff= 0.480D-05 RMSDP= 0.117D-04. 3-point extrapolation. It= 12 PL= 0.156D-04 DiagD=F ESCF= 5.562923 Diff=-0.612D-06 RMSDP= 0.201D-04. It= 13 PL= 0.682D-04 DiagD=F ESCF= 5.562922 Diff=-0.911D-06 RMSDP= 0.154D-04. It= 14 PL= 0.253D-04 DiagD=F ESCF= 5.562924 Diff= 0.156D-05 RMSDP= 0.121D-04. It= 15 PL= 0.163D-04 DiagD=F ESCF= 5.562923 Diff=-0.628D-06 RMSDP= 0.213D-04. It= 16 PL= 0.321D-05 DiagD=F ESCF= 5.562922 Diff=-0.126D-05 RMSDP= 0.153D-05. It= 17 PL= 0.124D-05 DiagD=F ESCF= 5.562923 Diff= 0.791D-06 RMSDP= 0.502D-06. It= 18 PL= 0.492D-06 DiagD=F ESCF= 5.562923 Diff=-0.118D-08 RMSDP= 0.243D-06. It= 19 PL= 0.129D-06 DiagD=F ESCF= 5.562923 Diff=-0.236D-09 RMSDP= 0.453D-07. Energy= 0.204437651993 NIter= 20. Dipole moment= 0.055232 0.049815 -0.116228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012860332 0.003502151 -0.038286847 2 1 -0.002919883 0.001206342 0.009961384 3 6 -0.025472021 0.003372174 -0.040618851 4 1 0.012619978 0.002269985 0.003210185 5 6 0.036427088 0.043995542 -0.016039303 6 1 -0.008755424 0.007119141 0.002930034 7 6 -0.019987253 0.040059445 0.005741192 8 1 0.023993198 0.003207039 0.002498493 9 1 -0.013053226 -0.006246624 -0.010468491 10 1 -0.000038214 -0.000909626 -0.019521598 11 6 -0.014276644 -0.039494004 0.071793078 12 1 0.009214187 0.001828975 0.002927404 13 1 0.008403578 -0.018650573 -0.003602864 14 6 0.023490783 -0.036543022 0.013380060 15 1 -0.002705975 0.003749302 0.014682921 16 1 -0.014079839 -0.008466246 0.001413201 ------------------------------------------------------------------- Cartesian Forces: Max 0.071793078 RMS 0.021038077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.079484093 RMS 0.031040715 Search for a local minimum. Step number 2 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1190517E-01 0.7970761E-01 0.1493605 Update second derivatives using D2CorL and points 1 2 Trust test= 9.37D-01 RLast= 6.68D-01 DXMaxT set to 4.24D-01 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.497 Quartic linear search produced a step of 0.64858. Iteration 1 RMS(Cart)= 0.09227932 RMS(Int)= 0.00867366 Iteration 2 RMS(Cart)= 0.01114601 RMS(Int)= 0.00489952 Iteration 3 RMS(Cart)= 0.00013968 RMS(Int)= 0.00489911 Iteration 4 RMS(Cart)= 0.00000472 RMS(Int)= 0.00489911 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00489911 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05295 0.00998 0.02007 0.00000 0.02007 2.07302 R2 2.54294 0.00169 -0.01169 0.00000 -0.01169 2.53125 R3 2.79629 -0.00837 -0.07387 0.00000 -0.07387 2.72242 R4 2.04817 0.01240 0.01697 0.00000 0.01697 2.06514 R5 2.81840 -0.05283 -0.05953 0.00000 -0.05953 2.75887 R6 2.05303 0.04062 0.02012 0.00000 0.02012 2.07314 R7 2.05810 0.00636 0.02341 0.00000 0.02341 2.08151 R8 4.15740 -0.03889 0.00000 0.00000 0.00000 4.15740 R9 4.80719 -0.01716 -0.07411 0.00000 -0.07411 4.73308 R10 4.74808 -0.06032 -0.00099 0.00000 -0.00099 4.74709 R11 2.04659 -0.00212 0.01595 0.00000 0.01595 2.06254 R12 2.04822 0.00763 0.01700 0.00000 0.01700 2.06522 R13 4.15740 -0.04335 0.00000 0.00000 0.00000 4.15740 R14 4.85669 0.03106 -0.06734 0.00000 -0.06734 4.78935 R15 4.10452 0.07948 0.16470 0.00000 0.16470 4.26922 R16 2.06227 -0.00934 0.02611 0.00000 0.02611 2.08838 R17 2.05977 0.00515 0.02449 0.00000 0.02449 2.08427 R18 2.79917 -0.03353 -0.07200 0.00000 -0.07200 2.72717 R19 2.05091 0.02056 0.01875 0.00000 0.01875 2.06966 R20 2.04429 0.01285 0.01445 0.00000 0.01445 2.05875 A1 2.09817 -0.01411 0.00373 0.00000 0.00369 2.10187 A2 2.05483 -0.02154 -0.02438 0.00000 -0.02444 2.03039 A3 2.12994 0.03533 0.02048 0.00000 0.02043 2.15037 A4 2.08776 0.00399 -0.00687 0.00000 -0.00700 2.08076 A5 2.17645 -0.00032 0.05450 0.00000 0.05442 2.23087 A6 2.01883 -0.00319 -0.04773 0.00000 -0.04778 1.97105 A7 1.97966 -0.03355 0.04477 0.00000 0.03984 2.01950 A8 1.96573 0.01499 0.03573 0.00000 0.03076 1.99649 A9 1.96416 -0.00184 0.03472 0.00000 0.02786 1.99202 A10 1.98077 0.05517 0.04549 0.00000 0.03332 2.01409 A11 1.99858 0.00988 0.05704 0.00000 0.04496 2.04355 A12 2.00548 -0.00311 0.06151 0.00000 0.04661 2.05208 A13 1.94625 0.01110 0.02310 0.00000 0.01250 1.95874 A14 1.99646 0.02208 0.05566 0.00000 0.04771 2.04417 A15 1.98938 0.02331 0.05107 0.00000 0.04309 2.03247 A16 1.94155 -0.00764 0.02006 0.00000 0.01396 1.95551 A17 1.97571 0.00848 0.04221 0.00000 0.03625 2.01196 A18 2.00570 -0.00880 0.06166 0.00000 0.05338 2.05908 D1 -0.00504 -0.02470 -0.00327 0.00000 -0.00569 -0.01073 D2 -3.12707 -0.05575 0.00942 0.00000 0.01139 -3.11568 D3 3.11216 -0.04116 -0.01909 0.00000 -0.01863 3.09353 D4 0.62736 -0.05214 -0.03107 0.00000 -0.02724 0.60012 D5 -1.62908 -0.03309 -0.13617 0.00000 -0.14047 -1.76956 D6 -2.49041 -0.03614 -0.01562 0.00000 -0.01514 -2.50556 D7 2.22495 -0.03472 0.00849 0.00000 0.00280 2.22775 D8 -1.70812 0.03006 0.17435 0.00000 0.18212 -1.52599 D9 -0.89777 -0.06474 0.02073 0.00000 0.01865 -0.87912 D10 -0.13311 0.03253 -0.08633 0.00000 -0.08528 -0.21839 D11 2.15640 0.02076 0.04022 0.00000 0.04540 2.20181 D12 -2.40148 -0.02734 -0.19917 0.00000 -0.20541 -2.60689 Item Value Threshold Converged? Maximum Force 0.079484 0.000450 NO RMS Force 0.030545 0.000300 NO Maximum Displacement 0.323681 0.001800 NO RMS Displacement 0.098283 0.001200 NO Predicted change in Energy=-3.146040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085985 -0.001856 -0.085398 2 1 0 -0.123532 -0.060090 1.009405 3 6 0 1.091249 0.058284 -0.721570 4 1 0 2.014319 0.058890 -0.136587 5 6 0 -1.354414 0.050031 -0.766465 6 1 0 -2.153310 0.590777 -0.244065 7 6 0 1.327966 0.168883 -2.157932 8 1 0 1.989900 0.981655 -2.462082 9 1 0 1.375735 -0.762563 -2.727571 10 1 0 -1.672920 -0.907336 -1.208366 11 6 0 -0.072612 1.474750 -3.241027 12 1 0 0.612010 2.342242 -3.247506 13 1 0 -0.248729 1.074653 -4.253646 14 6 0 -1.221317 1.549661 -2.370645 15 1 0 -1.145667 2.380236 -1.660767 16 1 0 -2.182537 1.375508 -2.852943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096994 0.000000 3 C 1.339482 2.118014 0.000000 4 H 2.101805 2.428552 1.092823 0.000000 5 C 1.440645 2.163541 2.446089 3.427125 0.000000 6 H 2.156437 2.472815 3.322458 4.202807 1.097061 7 C 2.514718 3.491605 1.459932 2.137525 3.024148 8 H 3.305332 4.195599 2.165541 2.502002 3.863610 9 H 3.113900 4.087329 2.186038 2.792091 3.458317 10 H 2.144602 2.834950 2.968169 3.959550 1.101488 11 C 3.484040 4.519348 3.115864 3.999686 3.129904 12 H 3.997614 4.943027 3.438966 4.105847 3.908532 13 H 4.308091 5.385446 3.912047 4.806593 3.799056 14 C 2.986392 3.901432 3.208055 4.205086 2.200000 15 H 3.046158 3.758959 3.358176 4.206814 2.504638 16 H 3.735233 4.606319 4.122561 5.169688 2.606927 6 7 8 9 10 6 H 0.000000 7 C 3.995017 0.000000 8 H 4.715779 1.091450 0.000000 9 H 4.522553 1.092869 1.868149 0.000000 10 H 1.845263 3.326446 4.307708 3.409287 0.000000 11 C 3.753997 2.200000 2.259171 2.714206 3.516679 12 H 4.442441 2.534414 2.089658 3.239355 4.465284 13 H 4.465233 2.774600 2.868765 2.888452 3.902606 14 C 2.512053 2.906998 3.262347 3.495490 2.755299 15 H 2.494906 3.355013 3.525609 4.168060 3.360178 16 H 2.724500 3.776588 4.209172 4.153115 2.859321 11 12 13 14 15 11 C 0.000000 12 H 1.105121 0.000000 13 H 1.102947 1.833023 0.000000 14 C 1.443156 2.181321 2.171924 0.000000 15 H 2.113900 2.368251 3.038431 1.095219 0.000000 16 H 2.147614 2.983245 2.406678 1.089442 1.872394 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 -1.579292 -0.359167 -0.174403 2 1 0 -2.533200 -0.682882 -0.608759 3 6 0 -1.227604 0.933132 -0.196565 4 1 0 -1.897667 1.660442 -0.661645 5 6 0 -0.737277 -1.396886 0.363748 6 1 0 -0.768316 -2.357282 -0.165609 7 6 0 0.005693 1.533943 0.302842 8 1 0 0.539367 2.167061 -0.408225 9 1 0 0.025686 1.827143 1.355456 10 1 0 -0.770454 -1.486200 1.461108 11 6 0 1.828950 0.350050 -0.034994 12 1 0 2.131684 0.919498 -0.932420 13 1 0 2.528222 0.493604 0.805781 14 6 0 1.338625 -0.991464 -0.241447 15 1 0 1.126772 -1.193798 -1.296759 16 1 0 1.843346 -1.765231 0.335982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4217184 3.2384425 2.0611163 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 120.1554438461 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= 0.705D+00 DiagD=T ESCF= 10.617518 Diff= 0.628D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 5.175314 Diff=-0.544D+01 RMSDP= 0.639D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 4.776609 Diff=-0.399D+00 RMSDP= 0.315D-02. It= 4 PL= 0.179D-02 DiagD=F ESCF= 4.712490 Diff=-0.641D-01 RMSDP= 0.622D-03. It= 5 PL= 0.871D-03 DiagD=F ESCF= 4.727408 Diff= 0.149D-01 RMSDP= 0.395D-03. It= 6 PL= 0.433D-03 DiagD=F ESCF= 4.726620 Diff=-0.788D-03 RMSDP= 0.492D-03. It= 7 PL= 0.171D-03 DiagD=F ESCF= 4.725770 Diff=-0.850D-03 RMSDP= 0.114D-03. It= 8 PL= 0.112D-03 DiagD=F ESCF= 4.726031 Diff= 0.262D-03 RMSDP= 0.825D-04. 3-point extrapolation. It= 9 PL= 0.771D-04 DiagD=F ESCF= 4.726000 Diff=-0.319D-04 RMSDP= 0.201D-03. It= 10 PL= 0.314D-03 DiagD=F ESCF= 4.725984 Diff=-0.152D-04 RMSDP= 0.999D-04. It= 11 PL= 0.930D-04 DiagD=F ESCF= 4.726014 Diff= 0.293D-04 RMSDP= 0.702D-04. It= 12 PL= 0.640D-04 DiagD=F ESCF= 4.725991 Diff=-0.231D-04 RMSDP= 0.174D-03. It= 13 PL= 0.595D-05 DiagD=F ESCF= 4.725908 Diff=-0.826D-04 RMSDP= 0.140D-05. It= 14 PL= 0.527D-05 DiagD=F ESCF= 4.725966 Diff= 0.585D-04 RMSDP= 0.109D-05. It= 15 PL= 0.334D-05 DiagD=F ESCF= 4.725966 Diff=-0.616D-08 RMSDP= 0.172D-05. It= 16 PL= 0.724D-06 DiagD=F ESCF= 4.725966 Diff=-0.934D-08 RMSDP= 0.167D-06. It= 17 PL= 0.477D-06 DiagD=F ESCF= 4.725966 Diff= 0.544D-08 RMSDP= 0.109D-06. It= 18 PL= 0.320D-06 DiagD=F ESCF= 4.725966 Diff=-0.633D-10 RMSDP= 0.212D-06. It= 19 PL= 0.508D-07 DiagD=F ESCF= 4.725966 Diff=-0.126D-09 RMSDP= 0.193D-07. Energy= 0.173679468569 NIter= 20. Dipole moment= 0.063342 0.034064 -0.056269 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009571959 0.002379955 -0.015055484 2 1 0.000558962 0.002860044 0.005006825 3 6 0.004171450 0.002123254 -0.027802079 4 1 0.008004399 0.003050102 0.005596468 5 6 0.003317142 0.032944177 -0.032492418 6 1 -0.002932971 0.000302970 0.001083494 7 6 -0.038196368 0.036377488 -0.009690932 8 1 0.018498188 -0.004543040 0.002642700 9 1 -0.008633877 0.001981122 -0.004670424 10 1 0.000778519 0.007267410 -0.011695994 11 6 0.013215315 -0.035696919 0.038042436 12 1 -0.000040823 -0.003863511 0.003071714 13 1 0.006375986 -0.008594178 0.005831412 14 6 0.019193863 -0.031713300 0.028435526 15 1 -0.007167207 0.000993131 0.006650741 16 1 -0.007570619 -0.005868706 0.005046015 ------------------------------------------------------------------- Cartesian Forces: Max 0.038196368 RMS 0.016086402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049505770 RMS 0.019476901 Search for a local minimum. Step number 3 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1529638E-02 0.1302947E-01 0.1173983 Update second derivatives using D2CorL and points 2 3 Maximum step size ( 0.424) exceeded in linear search. -- Step size scaled by 0.873 Quartic linear search produced a step of 1.00578. Iteration 1 RMS(Cart)= 0.10211455 RMS(Int)= 0.00881114 Iteration 2 RMS(Cart)= 0.01394964 RMS(Int)= 0.00390973 Iteration 3 RMS(Cart)= 0.00018098 RMS(Int)= 0.00390842 Iteration 4 RMS(Cart)= 0.00000489 RMS(Int)= 0.00390842 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.00390842 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07302 0.00483 0.02018 0.00000 0.02018 2.09320 R2 2.53125 0.01442 -0.01175 0.00000 -0.01175 2.51950 R3 2.72242 0.01039 -0.07429 0.00000 -0.07429 2.64813 R4 2.06514 0.00976 0.01707 0.00000 0.01707 2.08220 R5 2.75887 -0.02975 -0.05987 0.00000 -0.05987 2.69900 R6 2.07314 0.01842 0.02023 0.00000 0.02023 2.09338 R7 2.08151 -0.00185 0.02354 0.00000 0.02354 2.10506 R8 4.15740 -0.04377 0.00000 0.00000 0.00000 4.15740 R9 4.73308 -0.00420 -0.07453 0.00000 -0.07453 4.65855 R10 4.74709 -0.03220 -0.00100 0.00000 -0.00100 4.74610 R11 2.06254 -0.00681 0.01604 0.00000 0.01604 2.07858 R12 2.06522 0.00037 0.01710 0.00000 0.01710 2.08232 R13 4.15740 -0.04951 0.00000 0.00000 0.00000 4.15740 R14 4.78935 0.01964 -0.06773 0.00000 -0.06773 4.72162 R15 4.26922 0.04715 0.16565 0.00000 0.16565 4.43487 R16 2.08838 -0.01291 0.02626 0.00000 0.02626 2.11464 R17 2.08427 -0.00325 0.02464 0.00000 0.02464 2.10890 R18 2.72717 -0.01766 -0.07241 0.00000 -0.07241 2.65476 R19 2.06966 0.00659 0.01886 0.00000 0.01886 2.08852 R20 2.05875 0.00538 0.01454 0.00000 0.01454 2.07329 A1 2.10187 -0.01397 0.00371 0.00000 0.00371 2.10558 A2 2.03039 -0.01427 -0.02458 0.00000 -0.02460 2.00579 A3 2.15037 0.02813 0.02055 0.00000 0.02054 2.17090 A4 2.08076 0.00053 -0.00704 0.00000 -0.00716 2.07360 A5 2.23087 -0.00230 0.05474 0.00000 0.05465 2.28552 A6 1.97105 0.00213 -0.04805 0.00000 -0.04811 1.92294 A7 2.01950 -0.01955 0.04007 0.00000 0.03558 2.05508 A8 1.99649 0.01393 0.03094 0.00000 0.02640 2.02289 A9 1.99202 0.00072 0.02802 0.00000 0.02238 2.01440 A10 2.01409 0.02544 0.03351 0.00000 0.02262 2.03671 A11 2.04355 0.00368 0.04522 0.00000 0.03438 2.07793 A12 2.05208 -0.00455 0.04688 0.00000 0.03492 2.08700 A13 1.95874 0.00350 0.01257 0.00000 0.00491 1.96366 A14 2.04417 0.01295 0.04799 0.00000 0.04164 2.08581 A15 2.03247 0.01068 0.04334 0.00000 0.03696 2.06943 A16 1.95551 0.00665 0.01404 0.00000 0.00877 1.96429 A17 2.01196 0.00743 0.03645 0.00000 0.03129 2.04325 A18 2.05908 -0.01012 0.05369 0.00000 0.04727 2.10635 D1 -0.01073 -0.01485 -0.00573 0.00000 -0.00725 -0.01798 D2 -3.11568 -0.02804 0.01145 0.00000 0.01257 -3.10311 D3 3.09353 -0.01893 -0.01874 0.00000 -0.01833 3.07520 D4 0.60012 -0.02753 -0.02740 0.00000 -0.02481 0.57530 D5 -1.76956 -0.02240 -0.14129 0.00000 -0.14431 -1.91386 D6 -2.50556 -0.02356 -0.01523 0.00000 -0.01480 -2.52036 D7 2.22775 -0.01728 0.00281 0.00000 -0.00041 2.22734 D8 -1.52599 0.01956 0.18317 0.00000 0.18760 -1.33840 D9 -0.87912 -0.02976 0.01876 0.00000 0.01757 -0.86155 D10 -0.21839 0.01747 -0.08577 0.00000 -0.08545 -0.30384 D11 2.20181 0.01768 0.04567 0.00000 0.04907 2.25088 D12 -2.60689 -0.01864 -0.20660 0.00000 -0.21032 -2.81720 Item Value Threshold Converged? Maximum Force 0.047152 0.000450 NO RMS Force 0.017441 0.000300 NO Maximum Displacement 0.327044 0.001800 NO RMS Displacement 0.111480 0.001200 NO Predicted change in Energy=-1.286295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079322 0.011415 -0.125826 2 1 0 -0.112695 -0.048850 0.979705 3 6 0 1.087718 0.054092 -0.769088 4 1 0 2.019097 0.045683 -0.180406 5 6 0 -1.330894 0.093113 -0.750821 6 1 0 -2.140283 0.628335 -0.216427 7 6 0 1.385664 0.173215 -2.160826 8 1 0 2.084650 0.971776 -2.449931 9 1 0 1.269129 -0.709140 -2.810511 10 1 0 -1.649733 -0.808953 -1.321346 11 6 0 -0.104523 1.463317 -3.138057 12 1 0 0.609545 2.324394 -3.167271 13 1 0 -0.136104 0.901589 -4.101844 14 6 0 -1.284247 1.568041 -2.382511 15 1 0 -1.242939 2.389160 -1.643918 16 1 0 -2.224909 1.316539 -2.888088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107676 0.000000 3 C 1.333262 2.123645 0.000000 4 H 2.099408 2.428855 1.101854 0.000000 5 C 1.401330 2.121057 2.418996 3.398538 0.000000 6 H 2.153221 2.449576 3.324933 4.200145 1.107768 7 C 2.512685 3.486737 1.428250 2.083163 3.061734 8 H 3.317609 4.199096 2.158993 2.452079 3.914711 9 H 3.089507 4.087929 2.186971 2.837192 3.412631 10 H 2.137396 2.869682 2.922922 3.936046 1.113947 11 C 3.343978 4.386648 3.003227 3.907320 3.013360 12 H 3.882628 4.832322 3.336796 4.012571 3.818789 13 H 4.074844 5.169722 3.650104 4.555781 3.648357 14 C 2.994588 3.910418 3.243670 4.251931 2.200000 15 H 3.051603 3.755629 3.413185 4.274884 2.465196 16 H 3.733227 4.613627 4.130064 5.192129 2.619913 6 7 8 9 10 6 H 0.000000 7 C 4.052175 0.000000 8 H 4.791299 1.099937 0.000000 9 H 4.488007 1.101917 1.902780 0.000000 10 H 1.878106 3.298941 4.288393 3.278312 0.000000 11 C 3.657517 2.200000 2.346830 2.591096 3.294134 12 H 4.375574 2.498572 2.126050 3.124846 4.281313 13 H 4.380396 2.571742 2.768663 2.497333 3.598360 14 C 2.511526 3.020448 3.421921 3.447965 2.628640 15 H 2.437921 3.476659 3.705602 4.155826 3.239978 16 H 2.760173 3.856467 4.345474 4.039517 2.702447 11 12 13 14 15 11 C 0.000000 12 H 1.119018 0.000000 13 H 1.115984 1.858438 0.000000 14 C 1.404836 2.185032 2.172210 0.000000 15 H 2.094189 2.399270 3.078855 1.105198 0.000000 16 H 2.140108 3.021232 2.451223 1.097136 1.913828 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 -1.487843 -0.530423 -0.156959 2 1 0 -2.405262 -0.974829 -0.590309 3 6 0 -1.297889 0.789109 -0.175441 4 1 0 -2.062109 1.429039 -0.645058 5 6 0 -0.560558 -1.456574 0.339140 6 1 0 -0.481962 -2.434157 -0.175938 7 6 0 -0.198898 1.583023 0.273799 8 1 0 0.222729 2.297179 -0.448748 9 1 0 -0.076719 1.765670 1.353584 10 1 0 -0.451196 -1.489838 1.447206 11 6 0 1.689909 0.506542 -0.063243 12 1 0 1.927207 1.133470 -0.959263 13 1 0 2.201407 0.869577 0.859794 14 6 0 1.486238 -0.874650 -0.219419 15 1 0 1.284103 -1.157214 -1.268591 16 1 0 2.056046 -1.541064 0.440063 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3530460 3.3927744 2.0966679 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 121.0304118605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.701D+00 DiagD=T ESCF= 10.620433 Diff= 0.628D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 4.911264 Diff=-0.571D+01 RMSDP= 0.700D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 4.459522 Diff=-0.452D+00 RMSDP= 0.381D-02. It= 4 PL= 0.185D-02 DiagD=F ESCF= 4.372987 Diff=-0.865D-01 RMSDP= 0.992D-03. It= 5 PL= 0.968D-03 DiagD=F ESCF= 4.389593 Diff= 0.166D-01 RMSDP= 0.694D-03. It= 6 PL= 0.711D-03 DiagD=F ESCF= 4.387220 Diff=-0.237D-02 RMSDP= 0.107D-02. It= 7 PL= 0.352D-03 DiagD=F ESCF= 4.383388 Diff=-0.383D-02 RMSDP= 0.239D-03. It= 8 PL= 0.241D-03 DiagD=F ESCF= 4.384776 Diff= 0.139D-02 RMSDP= 0.185D-03. 3-point extrapolation. It= 9 PL= 0.179D-03 DiagD=F ESCF= 4.384614 Diff=-0.162D-03 RMSDP= 0.542D-03. It= 10 PL= 0.777D-03 DiagD=F ESCF= 4.384560 Diff=-0.531D-04 RMSDP= 0.211D-03. It= 11 PL= 0.204D-03 DiagD=F ESCF= 4.384670 Diff= 0.110D-03 RMSDP= 0.158D-03. It= 12 PL= 0.150D-03 DiagD=F ESCF= 4.384552 Diff=-0.118D-03 RMSDP= 0.483D-03. It= 13 PL= 0.208D-04 DiagD=F ESCF= 4.383922 Diff=-0.630D-03 RMSDP= 0.395D-05. It= 14 PL= 0.131D-04 DiagD=F ESCF= 4.384389 Diff= 0.467D-03 RMSDP= 0.531D-05. It= 15 PL= 0.848D-05 DiagD=F ESCF= 4.384389 Diff=-0.137D-06 RMSDP= 0.107D-04. It= 16 PL= 0.357D-05 DiagD=F ESCF= 4.384389 Diff=-0.349D-06 RMSDP= 0.137D-05. It= 17 PL= 0.246D-05 DiagD=F ESCF= 4.384389 Diff= 0.189D-06 RMSDP= 0.106D-05. 3-point extrapolation. It= 18 PL= 0.178D-05 DiagD=F ESCF= 4.384389 Diff=-0.535D-08 RMSDP= 0.277D-05. It= 19 PL= 0.712D-05 DiagD=F ESCF= 4.384389 Diff=-0.224D-08 RMSDP= 0.123D-05. It= 20 PL= 0.205D-05 DiagD=F ESCF= 4.384389 Diff= 0.449D-08 RMSDP= 0.923D-06. It= 21 PL= 0.152D-05 DiagD=F ESCF= 4.384389 Diff=-0.400D-08 RMSDP= 0.263D-05. It= 22 PL= 0.749D-07 DiagD=F ESCF= 4.384389 Diff=-0.191D-07 RMSDP= 0.706D-07. Energy= 0.161126475972 NIter= 23. Dipole moment= 0.097915 0.021640 -0.007870 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008414011 -0.000693296 0.010947091 2 1 0.004230388 0.005344214 0.000562591 3 6 0.036050336 -0.001096264 -0.017723138 4 1 0.003740412 0.004881238 0.008393691 5 6 -0.031721468 0.019816010 -0.043462188 6 1 0.002217919 -0.005937320 -0.001129861 7 6 -0.046841921 0.029765075 -0.018506615 8 1 0.012762541 -0.011287872 0.002099954 9 1 -0.003479662 0.007728093 0.000145837 10 1 0.001333408 0.013542301 -0.004006920 11 6 0.037059582 -0.028290522 0.001645997 12 1 -0.007345705 -0.009915851 0.004149549 13 1 0.001268318 0.003004826 0.010256550 14 6 0.012507883 -0.021434461 0.038072742 15 1 -0.011168882 -0.001492928 -0.000788968 16 1 -0.002199139 -0.003933240 0.009343689 ------------------------------------------------------------------- Cartesian Forces: Max 0.046841921 RMS 0.017104627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049913708 RMS 0.013625919 Search for a local minimum. Step number 4 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7394702E-03 0.1702606E-01 0.4343166E-01 Update second derivatives using D2CorL and points 3 4 RFO step: Lambda= 6.85578204D-03. Quartic linear search produced a step of 0.17631. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.13660992 RMS(Int)= 0.05145562 Iteration 2 RMS(Cart)= 0.09854933 RMS(Int)= 0.00965008 Iteration 3 RMS(Cart)= 0.01238937 RMS(Int)= 0.00545723 Iteration 4 RMS(Cart)= 0.00031306 RMS(Int)= 0.00545580 Iteration 5 RMS(Cart)= 0.00000668 RMS(Int)= 0.00545580 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.00545580 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09320 0.00014 0.00356 0.00314 0.00670 2.09990 R2 2.51950 0.03020 -0.00207 0.03540 0.03332 2.55283 R3 2.64813 0.02618 -0.01310 0.05979 0.04669 2.69482 R4 2.08220 0.00761 0.00301 0.01655 0.01956 2.10176 R5 2.69900 -0.00526 -0.01056 -0.02770 -0.03826 2.66075 R6 2.09338 -0.00834 0.00357 -0.01240 -0.00884 2.08454 R7 2.10506 -0.00930 0.00415 -0.01810 -0.01395 2.09111 R8 4.15740 -0.04360 0.00000 0.00000 0.00000 4.15740 R9 4.65855 0.00939 -0.01314 0.16981 0.15667 4.81521 R10 4.74610 0.00684 -0.00018 0.14046 0.14028 4.88638 R11 2.07858 -0.00201 0.00283 -0.01266 -0.00983 2.06875 R12 2.08232 -0.00591 0.00301 -0.01155 -0.00854 2.07379 R13 4.15740 -0.04991 0.00000 0.00000 0.00000 4.15740 R14 4.72162 0.00187 -0.01194 0.00875 -0.00319 4.71843 R15 4.43487 0.00379 0.02921 0.25953 0.28874 4.72360 R16 2.11464 -0.01331 0.00463 -0.02419 -0.01956 2.09507 R17 2.10890 -0.01041 0.00434 -0.01723 -0.01288 2.09602 R18 2.65476 0.00440 -0.01277 0.00049 -0.01228 2.64248 R19 2.08852 -0.00629 0.00332 -0.00990 -0.00657 2.08195 R20 2.07329 -0.00152 0.00256 0.00157 0.00413 2.07742 A1 2.10558 -0.00895 0.00065 -0.03577 -0.03517 2.07041 A2 2.00579 -0.00042 -0.00434 -0.00332 -0.00781 1.99797 A3 2.17090 0.00996 0.00362 0.03789 0.04140 2.21231 A4 2.07360 -0.00127 -0.00126 -0.00970 -0.01328 2.06033 A5 2.28552 -0.00725 0.00964 -0.02949 -0.02220 2.26332 A6 1.92294 0.00809 -0.00848 0.03380 0.02289 1.94583 A7 2.05508 0.00595 0.00627 0.02770 0.02166 2.07675 A8 2.02289 0.01216 0.00466 0.07892 0.07128 2.09418 A9 2.01440 -0.00073 0.00395 0.04502 0.03576 2.05016 A10 2.03671 0.00001 0.00399 0.00795 0.00950 2.04621 A11 2.07793 0.00402 0.00606 0.02132 0.02496 2.10289 A12 2.08700 -0.00252 0.00616 -0.00444 -0.00086 2.08615 A13 1.96366 -0.00006 0.00087 0.03651 0.03056 1.99422 A14 2.08581 -0.00224 0.00734 0.02131 0.02242 2.10823 A15 2.06943 0.00067 0.00652 0.03258 0.03286 2.10229 A16 1.96429 0.02026 0.00155 0.10902 0.09464 2.05892 A17 2.04325 0.00860 0.00552 0.05162 0.04122 2.08447 A18 2.10635 -0.01036 0.00833 -0.00183 -0.01026 2.09609 D1 -0.01798 -0.00439 -0.00128 -0.03037 -0.03220 -0.05018 D2 -3.10311 0.00594 0.00222 0.10381 0.10522 -2.99790 D3 3.07520 0.01081 -0.00323 -0.06219 -0.06406 3.01114 D4 0.57530 0.00863 -0.00437 -0.18036 -0.18195 0.39335 D5 -1.91386 -0.01713 -0.02544 -0.42426 -0.45389 -2.36776 D6 -2.52036 -0.00556 -0.00261 -0.14927 -0.15047 -2.67083 D7 2.22734 0.00745 -0.00007 0.21003 0.20873 2.43606 D8 -1.33840 0.01053 0.03307 0.26990 0.30371 -1.03469 D9 -0.86155 0.01729 0.00310 0.33620 0.33980 -0.52176 D10 -0.30384 -0.00786 -0.01507 0.14249 0.12519 -0.17865 D11 2.25088 0.01697 0.00865 0.38607 0.39930 2.65018 D12 -2.81720 -0.00508 -0.03708 -0.02474 -0.06418 -2.88138 Item Value Threshold Converged? Maximum Force 0.030199 0.000450 NO RMS Force 0.010095 0.000300 NO Maximum Displacement 0.508582 0.001800 NO RMS Displacement 0.193660 0.001200 NO Predicted change in Energy=-2.874397D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091782 0.049591 -0.168150 2 1 0 -0.104835 0.115465 0.941038 3 6 0 1.100572 0.059143 -0.803070 4 1 0 2.019367 0.181946 -0.188468 5 6 0 -1.382029 0.053625 -0.775468 6 1 0 -2.232874 0.483344 -0.220295 7 6 0 1.385557 0.143709 -2.179338 8 1 0 2.229799 0.773177 -2.478462 9 1 0 1.002870 -0.614089 -2.874737 10 1 0 -1.611914 -0.658697 -1.590476 11 6 0 -0.078586 1.503394 -3.099957 12 1 0 0.657263 2.331846 -3.136453 13 1 0 -0.051051 0.830230 -3.981060 14 6 0 -1.237527 1.608962 -2.324676 15 1 0 -1.314949 2.455437 -1.623769 16 1 0 -2.139726 1.056642 -2.623825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111219 0.000000 3 C 1.350897 2.120869 0.000000 4 H 2.115392 2.406748 1.112206 0.000000 5 C 1.426040 2.140430 2.482760 3.454060 0.000000 6 H 2.185208 2.452056 3.410488 4.263028 1.103092 7 C 2.497252 3.458151 1.408006 2.089675 3.104594 8 H 3.354230 4.192383 2.142880 2.374428 4.057492 9 H 2.994052 4.039727 2.180502 2.980432 3.246616 10 H 2.198973 3.046174 2.914255 3.982274 1.106566 11 C 3.272493 4.272783 2.958372 3.824187 3.033817 12 H 3.818453 4.703092 3.287306 3.894614 3.863063 13 H 3.892216 4.974015 3.467049 4.369286 3.556746 14 C 2.897408 3.765423 3.191227 4.148146 2.200000 15 H 3.066441 3.676694 3.500073 4.283283 2.548101 16 H 3.352397 4.211276 3.848335 4.898379 2.235301 6 7 8 9 10 6 H 0.000000 7 C 4.128710 0.000000 8 H 5.009867 1.094737 0.000000 9 H 4.326715 1.097400 1.893910 0.000000 10 H 1.888716 3.158393 4.194942 2.913488 0.000000 11 C 3.738170 2.200000 2.499623 2.388306 3.050289 12 H 4.502647 2.496883 2.309821 2.977663 4.059872 13 H 4.361656 2.404445 2.731910 2.102559 3.219952 14 C 2.585759 3.008099 3.569949 3.203732 2.412777 15 H 2.588721 3.597982 4.015686 4.044650 3.128439 16 H 2.472712 3.668602 4.381122 3.567942 2.070938 11 12 13 14 15 11 C 0.000000 12 H 1.108665 0.000000 13 H 1.109167 1.862773 0.000000 14 C 1.398338 2.184438 2.181229 0.000000 15 H 2.148048 2.488595 3.129786 1.101719 0.000000 16 H 2.162079 3.116421 2.501183 1.099323 1.907091 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 -1.443450 -0.501734 -0.180272 2 1 0 -2.309834 -0.915756 -0.739532 3 6 0 -1.258161 0.836369 -0.171968 4 1 0 -1.955987 1.464668 -0.768022 5 6 0 -0.582386 -1.486009 0.388376 6 1 0 -0.576547 -2.502688 -0.039575 7 6 0 -0.174787 1.590893 0.317395 8 1 0 0.149450 2.448418 -0.280911 9 1 0 0.115662 1.527666 1.373771 10 1 0 -0.214617 -1.366583 1.425184 11 6 0 1.677580 0.478834 -0.097408 12 1 0 1.919350 1.129649 -0.961773 13 1 0 2.046337 0.859533 0.876932 14 6 0 1.426868 -0.885156 -0.276358 15 1 0 1.306801 -1.257661 -1.306217 16 1 0 1.645398 -1.586420 0.541556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2191364 3.5497523 2.1518908 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 121.7442186573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.701D+00 DiagD=T ESCF= 10.113842 Diff= 0.578D+01 RMSDP= 0.243D+00. It= 2 PL= 0.512D-01 DiagD=T ESCF= 4.451465 Diff=-0.566D+01 RMSDP= 0.764D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.963508 Diff=-0.488D+00 RMSDP= 0.529D-02. It= 4 PL= 0.215D-02 DiagD=F ESCF= 3.825186 Diff=-0.138D+00 RMSDP= 0.212D-02. It= 5 PL= 0.127D-02 DiagD=F ESCF= 3.834796 Diff= 0.961D-02 RMSDP= 0.162D-02. 3-point extrapolation. It= 6 PL= 0.104D-02 DiagD=F ESCF= 3.822275 Diff=-0.125D-01 RMSDP= 0.356D-02. It= 7 PL= 0.398D-02 DiagD=F ESCF= 3.814008 Diff=-0.827D-02 RMSDP= 0.190D-02. It= 8 PL= 0.133D-02 DiagD=F ESCF= 3.829950 Diff= 0.159D-01 RMSDP= 0.148D-02. It= 9 PL= 0.100D-02 DiagD=F ESCF= 3.819471 Diff=-0.105D-01 RMSDP= 0.419D-02. It= 10 PL= 0.241D-03 DiagD=F ESCF= 3.770006 Diff=-0.495D-01 RMSDP= 0.285D-03. It= 11 PL= 0.106D-03 DiagD=F ESCF= 3.803575 Diff= 0.336D-01 RMSDP= 0.196D-03. It= 12 PL= 0.102D-03 DiagD=F ESCF= 3.803389 Diff=-0.186D-03 RMSDP= 0.379D-03. It= 13 PL= 0.670D-04 DiagD=F ESCF= 3.802935 Diff=-0.455D-03 RMSDP= 0.686D-04. 4-point extrapolation. It= 14 PL= 0.402D-04 DiagD=F ESCF= 3.803146 Diff= 0.211D-03 RMSDP= 0.529D-04. It= 15 PL= 0.749D-04 DiagD=F ESCF= 3.803128 Diff=-0.175D-04 RMSDP= 0.236D-03. It= 16 PL= 0.175D-04 DiagD=F ESCF= 3.802953 Diff=-0.175D-03 RMSDP= 0.235D-04. It= 17 PL= 0.213D-04 DiagD=F ESCF= 3.803116 Diff= 0.163D-03 RMSDP= 0.189D-04. 3-point extrapolation. It= 18 PL= 0.136D-04 DiagD=F ESCF= 3.803114 Diff=-0.169D-05 RMSDP= 0.403D-04. It= 19 PL= 0.500D-04 DiagD=F ESCF= 3.803113 Diff=-0.124D-05 RMSDP= 0.223D-04. It= 20 PL= 0.172D-04 DiagD=F ESCF= 3.803116 Diff= 0.237D-05 RMSDP= 0.176D-04. It= 21 PL= 0.123D-04 DiagD=F ESCF= 3.803114 Diff=-0.146D-05 RMSDP= 0.485D-04. It= 22 PL= 0.284D-05 DiagD=F ESCF= 3.803107 Diff=-0.667D-05 RMSDP= 0.315D-05. It= 23 PL= 0.137D-05 DiagD=F ESCF= 3.803112 Diff= 0.447D-05 RMSDP= 0.238D-05. 3-point extrapolation. It= 24 PL= 0.111D-05 DiagD=F ESCF= 3.803112 Diff=-0.274D-07 RMSDP= 0.454D-05. It= 25 PL= 0.445D-05 DiagD=F ESCF= 3.803112 Diff=-0.271D-07 RMSDP= 0.295D-05. It= 26 PL= 0.157D-05 DiagD=F ESCF= 3.803112 Diff= 0.496D-07 RMSDP= 0.230D-05. It= 27 PL= 0.126D-05 DiagD=F ESCF= 3.803112 Diff=-0.251D-07 RMSDP= 0.860D-05. It= 28 PL= 0.500D-06 DiagD=F ESCF= 3.803112 Diff=-0.195D-06 RMSDP= 0.186D-06. It= 29 PL= 0.105D-06 DiagD=F ESCF= 3.803112 Diff= 0.156D-06 RMSDP= 0.850D-07. Energy= 0.139764521534 NIter= 30. Dipole moment= 0.181740 -0.037179 0.017140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068766266 -0.007972881 0.002078126 2 1 0.002492408 0.005930404 -0.003235730 3 6 0.042394205 0.007206340 -0.032068187 4 1 -0.003617262 0.004723208 0.004553832 5 6 0.040482974 0.004109983 0.002248270 6 1 0.003511792 -0.006380519 -0.000858050 7 6 -0.028110831 0.004875037 0.013917951 8 1 0.007817464 -0.008336431 -0.002127039 9 1 -0.000540720 0.002833883 -0.000556720 10 1 0.002509086 0.005506120 0.004250110 11 6 -0.007141292 -0.005607698 0.012221359 12 1 -0.004201144 -0.006640676 0.004352299 13 1 -0.003432164 0.006063553 0.004078084 14 6 0.023433611 -0.010499511 -0.003779413 15 1 -0.004308277 -0.004509397 -0.001540990 16 1 -0.002523585 0.008698585 -0.003533902 ------------------------------------------------------------------- Cartesian Forces: Max 0.068766266 RMS 0.015738815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038150577 RMS 0.013206965 Search for a local minimum. Step number 5 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1809828E-01 0.9746241E-01 0.1856949 Update second derivatives using D2CorL and points 4 5 Trust test= 7.43D-01 RLast= 9.31D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 5.39213009D-03. Quartic linear search produced a step of 0.10032. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.699 Iteration 1 RMS(Cart)= 0.13619386 RMS(Int)= 0.06265286 Iteration 2 RMS(Cart)= 0.13370857 RMS(Int)= 0.01182907 Iteration 3 RMS(Cart)= 0.02165571 RMS(Int)= 0.00238863 Iteration 4 RMS(Cart)= 0.00076613 RMS(Int)= 0.00236824 Iteration 5 RMS(Cart)= 0.00000706 RMS(Int)= 0.00236824 Iteration 6 RMS(Cart)= 0.00000009 RMS(Int)= 0.00236824 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09990 -0.00291 0.00067 0.00339 0.00406 2.10396 R2 2.55283 0.03109 0.00334 0.04483 0.04817 2.60099 R3 2.69482 -0.03815 0.00468 -0.04955 -0.04486 2.64996 R4 2.10176 0.00005 0.00196 0.01506 0.01702 2.11879 R5 2.66075 -0.01912 -0.00384 -0.06624 -0.07008 2.59067 R6 2.08454 0.01059 -0.00089 -0.00992 -0.01080 2.07374 R7 2.09111 -0.00720 -0.00140 -0.01807 -0.01947 2.07164 R8 4.15740 -0.00360 0.00000 0.00000 0.00000 4.15740 R9 4.81521 -0.01231 0.01572 0.03625 0.05197 4.86718 R10 4.88638 -0.03020 0.01407 0.09475 0.10883 4.99520 R11 2.06875 0.00662 -0.00099 -0.00778 -0.00877 2.05999 R12 2.07379 -0.00142 -0.00086 -0.00770 -0.00856 2.06523 R13 4.15740 -0.00986 0.00000 0.00000 0.00000 4.15740 R14 4.71843 -0.00880 -0.00032 -0.09832 -0.09864 4.61978 R15 4.72360 -0.01008 0.02897 0.28076 0.30972 5.03333 R16 2.09507 -0.00372 -0.00196 -0.01847 -0.02044 2.07464 R17 2.09602 -0.00700 -0.00129 -0.01487 -0.01616 2.07986 R18 2.64248 -0.03050 -0.00123 -0.05619 -0.05742 2.58506 R19 2.08195 0.00214 -0.00066 -0.00650 -0.00716 2.07479 R20 2.07742 -0.00134 0.00041 0.00174 0.00215 2.07957 A1 2.07041 -0.00741 -0.00353 -0.02585 -0.03192 2.03849 A2 1.99797 -0.00379 -0.00078 0.00471 0.00115 1.99912 A3 2.21231 0.01148 0.00415 0.01234 0.01387 2.22618 A4 2.06033 -0.00650 -0.00133 -0.01451 -0.01656 2.04376 A5 2.26332 0.00408 -0.00223 -0.03807 -0.04111 2.22221 A6 1.94583 0.00417 0.00230 0.04570 0.04707 1.99290 A7 2.07675 -0.01506 0.00217 -0.00215 -0.00797 2.06877 A8 2.09418 0.00275 0.00715 0.04825 0.04741 2.14159 A9 2.05016 0.00416 0.00359 0.01530 0.01079 2.06095 A10 2.04621 -0.00378 0.00095 0.00206 0.00238 2.04859 A11 2.10289 0.00084 0.00250 0.02556 0.02744 2.13032 A12 2.08615 -0.00249 -0.00009 -0.01361 -0.01435 2.07180 A13 1.99422 0.00545 0.00307 0.00816 0.00998 2.00420 A14 2.10823 -0.00557 0.00225 0.00315 0.00423 2.11246 A15 2.10229 0.00010 0.00330 0.00407 0.00619 2.10849 A16 2.05892 -0.00392 0.00949 0.02824 0.03390 2.09282 A17 2.08447 0.00022 0.00414 -0.01112 -0.01083 2.07364 A18 2.09609 -0.00340 -0.00103 -0.06693 -0.07223 2.02386 D1 -0.05018 -0.00096 -0.00323 0.03486 0.03118 -0.01900 D2 -2.99790 -0.01347 0.01056 0.07790 0.08756 -2.91034 D3 3.01114 0.00341 -0.00643 -0.10669 -0.11177 2.89937 D4 0.39335 -0.02467 -0.01825 -0.24075 -0.25876 0.13460 D5 -2.36776 -0.00160 -0.04553 -0.42426 -0.47093 -2.83869 D6 -2.67083 -0.02870 -0.01509 -0.10300 -0.11719 -2.78802 D7 2.43606 0.02294 0.02094 0.32740 0.34743 2.78350 D8 -1.03469 0.00440 0.03047 0.37124 0.40186 -0.63284 D9 -0.52176 0.01204 0.03409 0.37292 0.40776 -0.11400 D10 -0.17865 0.00905 0.01256 0.10829 0.11959 -0.05906 D11 2.65018 -0.01623 0.04006 -0.07682 -0.03514 2.61504 D12 -2.88138 0.00778 -0.00644 0.06548 0.05867 -2.82271 Item Value Threshold Converged? Maximum Force 0.038151 0.000450 NO RMS Force 0.013394 0.000300 NO Maximum Displacement 0.609216 0.001800 NO RMS Displacement 0.187019 0.001200 NO Predicted change in Energy=-2.209380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097304 0.071143 -0.205039 2 1 0 -0.118855 0.353633 0.871677 3 6 0 1.125650 0.118984 -0.834751 4 1 0 2.002486 0.455992 -0.222618 5 6 0 -1.360990 -0.051289 -0.800481 6 1 0 -2.243460 0.256450 -0.225352 7 6 0 1.369084 0.065669 -2.182833 8 1 0 2.326154 0.450794 -2.534980 9 1 0 0.774525 -0.557582 -2.855457 10 1 0 -1.520775 -0.579596 -1.747663 11 6 0 -0.073244 1.500624 -3.019847 12 1 0 0.697464 2.280833 -2.969249 13 1 0 -0.042874 0.879098 -3.927668 14 6 0 -1.211201 1.583392 -2.265193 15 1 0 -1.338258 2.411155 -1.555182 16 1 0 -2.138247 1.134426 -2.652532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113365 0.000000 3 C 1.376387 2.125029 0.000000 4 H 2.134839 2.389152 1.121215 0.000000 5 C 1.402299 2.122021 2.492698 3.450251 0.000000 6 H 2.154236 2.393086 3.426538 4.250633 1.097375 7 C 2.462111 3.409826 1.370922 2.096662 3.062332 8 H 3.383181 4.194380 2.107626 2.334911 4.105558 9 H 2.860087 3.939539 2.159695 3.076859 3.006607 10 H 2.197594 3.114038 2.885305 3.976376 1.096263 11 C 3.157077 4.057293 2.849723 3.636537 2.998718 12 H 3.627015 4.374150 3.068064 3.546422 3.792041 13 H 3.809688 4.828623 3.392545 4.253224 3.518856 14 C 2.787812 3.541959 3.106690 3.971262 2.200000 15 H 2.972962 3.407342 3.441498 4.093770 2.575601 16 H 3.359500 4.136137 3.871495 4.848755 2.332411 6 7 8 9 10 6 H 0.000000 7 C 4.113223 0.000000 8 H 5.123819 1.090097 0.000000 9 H 4.085136 1.092870 1.878052 0.000000 10 H 1.881138 2.992829 4.059610 2.548744 0.000000 11 C 3.750601 2.200000 2.663522 2.232029 2.835686 12 H 4.502902 2.444683 2.488024 2.841740 3.820328 13 H 4.351715 2.387414 2.781244 1.970236 3.010715 14 C 2.643347 2.994685 3.724036 2.979143 2.245483 15 H 2.688976 3.636612 4.269770 3.868846 3.002491 16 H 2.583238 3.696516 4.517969 3.374657 2.034191 11 12 13 14 15 11 C 0.000000 12 H 1.097851 0.000000 13 H 1.100616 1.852438 0.000000 14 C 1.367954 2.150609 2.150545 0.000000 15 H 2.138824 2.482082 3.107074 1.097930 0.000000 16 H 2.129145 3.075031 2.466121 1.100463 1.863920 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 1.307307 0.683193 -0.192613 2 1 0 1.971593 1.195874 -0.924367 3 6 0 1.303459 -0.692988 -0.216167 4 1 0 1.953552 -1.192539 -0.980988 5 6 0 0.403163 1.529234 0.465551 6 1 0 0.323448 2.571839 0.132609 7 6 0 0.407149 -1.532248 0.393504 8 1 0 0.333997 -2.550534 0.011333 9 1 0 -0.028262 -1.305496 1.369909 10 1 0 -0.111704 1.241805 1.389720 11 6 0 -1.545107 -0.668828 -0.138662 12 1 0 -1.589612 -1.342755 -1.004177 13 1 0 -1.905249 -1.104766 0.805591 14 6 0 -1.478291 0.687500 -0.303613 15 1 0 -1.412475 1.113619 -1.313337 16 1 0 -1.921376 1.337768 0.465702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2063488 3.7245799 2.2585877 Standard basis: VSTO-3G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 123.2945992232 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= 90.636525 Diff= 0.863D+02 RMSDP= 0.243D+00. It= 2 PL= 0.519D-01 DiagD=T ESCF= 17.473821 Diff=-0.732D+02 RMSDP= 0.409D-01. It= 3 PL= 0.281D-01 DiagD=F ESCF= 6.022524 Diff=-0.115D+02 RMSDP= 0.393D-01. It= 4 PL= 0.922D-02 DiagD=F ESCF= -0.007781 Diff=-0.603D+01 RMSDP= 0.690D-02. It= 5 PL= 0.722D-02 DiagD=F ESCF= 3.395284 Diff= 0.340D+01 RMSDP= 0.315D-02. It= 6 PL= 0.225D-02 DiagD=F ESCF= 3.339877 Diff=-0.554D-01 RMSDP= 0.218D-02. It= 7 PL= 0.700D-03 DiagD=F ESCF= 3.320288 Diff=-0.196D-01 RMSDP= 0.831D-03. It= 8 PL= 0.322D-03 DiagD=F ESCF= 3.322151 Diff= 0.186D-02 RMSDP= 0.555D-03. 3-point extrapolation. It= 9 PL= 0.244D-03 DiagD=F ESCF= 3.320763 Diff=-0.139D-02 RMSDP= 0.111D-02. It= 10 PL= 0.105D-02 DiagD=F ESCF= 3.319308 Diff=-0.145D-02 RMSDP= 0.607D-03. It= 11 PL= 0.388D-03 DiagD=F ESCF= 3.322001 Diff= 0.269D-02 RMSDP= 0.545D-03. It= 12 PL= 0.242D-03 DiagD=F ESCF= 3.320686 Diff=-0.132D-02 RMSDP= 0.103D-02. It= 13 PL= 0.116D-03 DiagD=F ESCF= 3.317574 Diff=-0.311D-02 RMSDP= 0.145D-03. It= 14 PL= 0.120D-03 DiagD=F ESCF= 3.319358 Diff= 0.178D-02 RMSDP= 0.545D-04. It= 15 PL= 0.327D-04 DiagD=F ESCF= 3.319343 Diff=-0.146D-04 RMSDP= 0.551D-04. It= 16 PL= 0.160D-04 DiagD=F ESCF= 3.319332 Diff=-0.116D-04 RMSDP= 0.218D-04. 4-point extrapolation. It= 17 PL= 0.943D-05 DiagD=F ESCF= 3.319332 Diff= 0.908D-06 RMSDP= 0.144D-04. It= 18 PL= 0.179D-04 DiagD=F ESCF= 3.319329 Diff=-0.379D-05 RMSDP= 0.652D-04. It= 19 PL= 0.826D-05 DiagD=F ESCF= 3.319318 Diff=-0.106D-04 RMSDP= 0.107D-04. It= 20 PL= 0.996D-05 DiagD=F ESCF= 3.319332 Diff= 0.137D-04 RMSDP= 0.122D-04. It= 21 PL= 0.552D-05 DiagD=F ESCF= 3.319331 Diff=-0.643D-06 RMSDP= 0.158D-04. 3-point extrapolation. It= 22 PL= 0.301D-05 DiagD=F ESCF= 3.319330 Diff=-0.822D-06 RMSDP= 0.444D-05. It= 23 PL= 0.222D-05 DiagD=F ESCF= 3.319331 Diff= 0.323D-06 RMSDP= 0.219D-05. It= 24 PL= 0.106D-05 DiagD=F ESCF= 3.319331 Diff=-0.117D-06 RMSDP= 0.249D-05. It= 25 PL= 0.548D-06 DiagD=F ESCF= 3.319331 Diff=-0.217D-07 RMSDP= 0.777D-06. 4-point extrapolation. It= 26 PL= 0.311D-06 DiagD=F ESCF= 3.319331 Diff= 0.520D-08 RMSDP= 0.476D-06. It= 27 PL= 0.431D-06 DiagD=F ESCF= 3.319331 Diff=-0.174D-08 RMSDP= 0.199D-05. It= 28 PL= 0.219D-06 DiagD=F ESCF= 3.319331 Diff=-0.108D-07 RMSDP= 0.230D-06. It= 29 PL= 0.220D-06 DiagD=F ESCF= 3.319331 Diff= 0.113D-07 RMSDP= 0.300D-06. It= 30 PL= 0.136D-06 DiagD=F ESCF= 3.319331 Diff=-0.389D-09 RMSDP= 0.356D-06. It= 31 PL= 0.839D-07 DiagD=F ESCF= 3.319331 Diff=-0.441D-09 RMSDP= 0.115D-06. It= 32 PL= 0.492D-07 DiagD=F ESCF= 3.319331 Diff= 0.986D-10 RMSDP= 0.690D-07. Energy= 0.121985541258 NIter= 33. Dipole moment= -0.258217 0.018298 -0.019071 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.068257450 -0.001945998 0.006799368 2 1 0.002422817 -0.001380635 -0.003181258 3 6 0.036138729 0.009701176 -0.017065924 4 1 -0.008000138 -0.002483815 0.000338929 5 6 0.046896367 0.001476699 0.015815654 6 1 -0.000690262 -0.004622197 -0.000992852 7 6 -0.004851944 -0.011260895 0.017099971 8 1 0.004668107 -0.001737355 -0.007001028 9 1 0.001561327 -0.006029033 -0.001534488 10 1 0.000551454 -0.006912277 0.003821651 11 6 -0.013022940 0.013125323 -0.002442025 12 1 0.003019635 -0.002554549 0.003822370 13 1 -0.002071659 0.002424376 -0.001365980 14 6 0.003558303 0.016267339 -0.021133853 15 1 0.000066638 -0.004330515 0.004723200 16 1 -0.001988984 0.000262356 0.002296266 ------------------------------------------------------------------- Cartesian Forces: Max 0.068257450 RMS 0.014963767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.046511532 RMS 0.018550348 Search for a local minimum. Step number 6 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1116835E-01 0.8159876E-01 0.1368692 Update second derivatives using D2CorL and points 5 6 Trust test= 8.05D-01 RLast= 9.70D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 4.47978632D-03. Quartic linear search produced a step of 0.19745. Iteration 1 RMS(Cart)= 0.11331976 RMS(Int)= 0.05178406 Iteration 2 RMS(Cart)= 0.21833585 RMS(Int)= 0.02238383 Iteration 3 RMS(Cart)= 0.14613878 RMS(Int)= 0.01141359 Iteration 4 RMS(Cart)= 0.01459642 RMS(Int)= 0.00912285 Iteration 5 RMS(Cart)= 0.00033291 RMS(Int)= 0.00912259 Iteration 6 RMS(Cart)= 0.00000409 RMS(Int)= 0.00912259 Iteration 7 RMS(Cart)= 0.00000013 RMS(Int)= 0.00912259 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10396 -0.00347 0.00080 -0.00164 -0.00084 2.10312 R2 2.60099 0.03717 0.00951 0.07279 0.08230 2.68329 R3 2.64996 -0.03926 -0.00886 -0.13002 -0.13888 2.51108 R4 2.11879 -0.00682 0.00336 0.00329 0.00665 2.12544 R5 2.59067 0.00523 -0.01384 -0.06499 -0.07882 2.51184 R6 2.07374 0.02068 -0.00213 -0.00984 -0.01198 2.06176 R7 2.07164 -0.00005 -0.00384 -0.01879 -0.02264 2.04900 R8 4.15740 0.01632 0.00000 0.00000 0.00000 4.15740 R9 4.86718 -0.00684 0.01026 -0.12888 -0.11862 4.74856 R10 4.99520 -0.03798 0.02149 0.12678 0.14826 5.14347 R11 2.05999 0.03320 -0.00173 0.00936 0.00763 2.06761 R12 2.06523 0.00353 -0.00169 -0.00290 -0.00460 2.06063 R13 4.15740 0.01435 0.00000 0.00000 0.00000 4.15740 R14 4.61978 -0.01133 -0.01948 -0.21162 -0.23109 4.38869 R15 5.03333 -0.04631 0.06116 0.23155 0.29270 5.32603 R16 2.07464 0.00543 -0.00404 -0.01607 -0.02010 2.05453 R17 2.07986 -0.00030 -0.00319 -0.01329 -0.01648 2.06338 R18 2.58506 -0.01822 -0.01134 -0.04320 -0.05453 2.53053 R19 2.07479 0.00341 -0.00141 -0.00212 -0.00354 2.07125 R20 2.07957 0.00076 0.00043 0.00441 0.00484 2.08441 A1 2.03849 -0.01055 -0.00630 -0.01642 -0.02402 2.01447 A2 1.99912 -0.00838 0.00023 0.04672 0.04440 2.04353 A3 2.22618 0.02132 0.00274 -0.04572 -0.04482 2.18136 A4 2.04376 -0.01427 -0.00327 -0.00187 -0.00651 2.03726 A5 2.22221 0.02938 -0.00812 -0.07463 -0.08405 2.13816 A6 1.99290 -0.00952 0.00929 0.09771 0.10576 2.09866 A7 2.06877 -0.00987 -0.00157 -0.03076 -0.05386 2.01491 A8 2.14159 0.00026 0.00936 0.00789 -0.00376 2.13782 A9 2.06095 0.00398 0.00213 -0.04128 -0.06391 1.99704 A10 2.04859 -0.01650 0.00047 -0.00009 -0.00574 2.04285 A11 2.13032 0.00161 0.00542 0.00285 0.00223 2.13255 A12 2.07180 0.00130 -0.00283 -0.05872 -0.06840 2.00340 A13 2.00420 0.00204 0.00197 0.00984 0.01151 2.01571 A14 2.11246 -0.00641 0.00083 -0.00435 -0.00379 2.10866 A15 2.10849 -0.00042 0.00122 -0.00172 -0.00078 2.10770 A16 2.09282 -0.00100 0.00669 0.09932 0.07858 2.17140 A17 2.07364 0.00551 -0.00214 0.08190 0.05233 2.12596 A18 2.02386 -0.00065 -0.01426 0.00226 -0.03948 1.98438 D1 -0.01900 0.00618 0.00616 0.05352 0.05508 0.03608 D2 -2.91034 -0.02010 0.01729 -0.06857 -0.05067 -2.96101 D3 2.89937 0.01824 -0.02207 -0.02792 -0.04599 2.85337 D4 0.13460 -0.02518 -0.05109 -0.28315 -0.32661 -0.19202 D5 -2.83869 0.01401 -0.09299 0.17183 0.06779 -2.77090 D6 -2.78802 -0.03668 -0.02314 -0.19672 -0.21643 -3.00446 D7 2.78350 0.04651 0.06860 0.34461 0.41123 -3.08846 D8 -0.63284 -0.00967 0.07935 0.10379 0.18586 -0.44698 D9 -0.11400 0.02166 0.08051 0.23681 0.31658 0.20258 D10 -0.05906 -0.00812 0.02361 -0.01170 0.01071 -0.04836 D11 2.61504 0.00086 -0.00694 0.42242 0.41677 3.03181 D12 -2.82271 0.00645 0.01158 -0.02556 -0.01406 -2.83677 Item Value Threshold Converged? Maximum Force 0.046512 0.000450 NO RMS Force 0.018671 0.000300 NO Maximum Displacement 0.894584 0.001800 NO RMS Displacement 0.369814 0.001200 NO Predicted change in Energy=-2.219115D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.202975 0.228590 -0.375405 2 1 0 -0.305038 0.773653 0.589523 3 6 0 1.064312 0.338396 -1.006395 4 1 0 1.851087 0.929386 -0.461656 5 6 0 -1.325225 -0.146282 -0.980183 6 1 0 -2.233859 -0.049518 -0.384043 7 6 0 1.282602 -0.081449 -2.248521 8 1 0 2.305360 -0.000198 -2.628643 9 1 0 0.684938 -0.868716 -2.709026 10 1 0 -1.353020 -0.944557 -1.713432 11 6 0 -0.011022 1.587898 -2.864814 12 1 0 0.871754 2.173775 -2.620918 13 1 0 -0.035462 1.173002 -3.874518 14 6 0 -1.134805 1.709195 -2.146778 15 1 0 -1.239191 2.349096 -1.263049 16 1 0 -2.069300 1.201455 -2.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112923 0.000000 3 C 1.419937 2.147446 0.000000 4 H 2.172032 2.403769 1.124733 0.000000 5 C 1.328808 2.085915 2.438337 3.393360 0.000000 6 H 2.049856 2.312098 3.378718 4.201317 1.091037 7 C 2.410732 3.362484 1.329210 2.130223 2.900630 8 H 3.379522 4.215402 2.070395 2.401317 3.989976 9 H 2.727317 3.815476 2.121320 3.105438 2.748011 10 H 2.118771 3.058449 2.826546 3.917257 1.084283 11 C 2.842837 3.561164 2.484214 3.110668 2.878601 12 H 3.159290 3.694877 2.452015 2.677687 3.591851 13 H 3.628190 4.489968 3.183112 3.907179 3.432372 14 C 2.489630 3.008504 2.831198 3.516147 2.200000 15 H 2.521547 2.605127 3.068373 3.493941 2.512832 16 H 2.947769 3.531214 3.552132 4.399383 2.121107 6 7 8 9 10 6 H 0.000000 7 C 3.980302 0.000000 8 H 5.064106 1.094133 0.000000 9 H 3.820472 1.090439 1.840259 0.000000 10 H 1.828728 2.824496 3.887566 2.269412 0.000000 11 C 3.711652 2.200000 2.818413 2.558042 3.088684 12 H 4.426226 2.322394 2.604121 3.049494 3.936641 13 H 4.302432 2.440248 2.899664 2.458853 3.300047 14 C 2.721806 3.010086 3.871557 3.205186 2.697741 15 H 2.741417 3.638426 4.466304 4.018387 3.326252 16 H 2.411667 3.594092 4.540646 3.456035 2.375989 11 12 13 14 15 11 C 0.000000 12 H 1.087213 0.000000 13 H 1.091896 1.842852 0.000000 14 C 1.339096 2.113510 2.116872 0.000000 15 H 2.157191 2.516075 3.106756 1.096059 0.000000 16 H 2.137031 3.102933 2.489403 1.103022 1.841128 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.507626 -1.173013 -0.352755 2 1 0 0.980087 -1.553428 -1.285848 3 6 0 -0.881995 -0.895334 -0.442589 4 1 0 -1.379544 -1.117043 -1.426618 5 6 0 1.319427 -0.701875 0.587850 6 1 0 2.380766 -0.903224 0.434945 7 6 0 -1.545111 -0.251911 0.512965 8 1 0 -2.623712 -0.130715 0.374915 9 1 0 -1.214695 -0.254720 1.552135 10 1 0 1.023001 -0.625113 1.627998 11 6 0 -0.384664 1.514188 -0.098802 12 1 0 -1.074145 1.498150 -0.939272 13 1 0 -0.741523 2.035282 0.791899 14 6 0 0.921635 1.280830 -0.278546 15 1 0 1.377775 1.020768 -1.240653 16 1 0 1.650483 1.392731 0.541769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2609620 4.0893410 2.6208920 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 126.7692759067 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= 0.994D+00 DiagD=T ESCF= 99.864907 Diff= 0.955D+02 RMSDP= 0.243D+00. It= 2 PL= 0.333D+00 DiagD=T ESCF= 33.941319 Diff=-0.659D+02 RMSDP= 0.563D-01. It= 3 PL= 0.770D-01 DiagD=T ESCF= 15.626214 Diff=-0.183D+02 RMSDP= 0.552D-01. It= 4 PL= 0.804D+00 DiagD=F ESCF= 4.055489 Diff=-0.116D+02 RMSDP= 0.409D-01. It= 5 PL= 0.957D-01 DiagD=F ESCF= 3.144839 Diff=-0.911D+00 RMSDP= 0.225D-01. It= 6 PL= 0.564D+00 DiagD=F ESCF= 4.884342 Diff= 0.174D+01 RMSDP= 0.420D-01. It= 7 PL= 0.385D+00 DiagD=F ESCF= -0.648607 Diff=-0.553D+01 RMSDP= 0.206D-01. It= 8 PL= 0.159D+00 DiagD=F ESCF= 3.531103 Diff= 0.418D+01 RMSDP= 0.152D-01. It= 9 PL= 0.381D+00 DiagD=F ESCF= 3.990961 Diff= 0.460D+00 RMSDP= 0.200D-01. It= 10 PL= 0.235D+00 DiagD=F ESCF= 2.370910 Diff=-0.162D+01 RMSDP= 0.113D-01. It= 11 PL= 0.139D+00 DiagD=F ESCF= 3.654644 Diff= 0.128D+01 RMSDP= 0.704D-02. It= 12 PL= 0.214D+00 DiagD=F ESCF= 3.740786 Diff= 0.861D-01 RMSDP= 0.951D-02. It= 13 PL= 0.126D+00 DiagD=F ESCF= 3.374442 Diff=-0.366D+00 RMSDP= 0.569D-02. It= 14 PL= 0.748D-01 DiagD=F ESCF= 3.668893 Diff= 0.294D+00 RMSDP= 0.346D-02. It= 15 PL= 0.756D-01 DiagD=F ESCF= 3.675371 Diff= 0.648D-02 RMSDP= 0.498D-02. It= 16 PL= 0.473D-01 DiagD=F ESCF= 3.584457 Diff=-0.909D-01 RMSDP= 0.253D-02. It= 17 PL= 0.455D-01 DiagD=F ESCF= 3.602312 Diff= 0.179D-01 RMSDP= 0.345D-02. It= 18 PL= 0.407D-01 DiagD=F ESCF= 3.597300 Diff=-0.501D-02 RMSDP= 0.369D-02. It= 19 PL= 0.376D-01 DiagD=F ESCF= 3.591588 Diff=-0.571D-02 RMSDP= 0.243D-02. It= 20 PL= 0.547D-02 DiagD=F ESCF= 3.593076 Diff= 0.149D-02 RMSDP= 0.443D-03. It= 21 PL= 0.692D-02 DiagD=F ESCF= 3.592632 Diff=-0.445D-03 RMSDP= 0.643D-03. It= 22 PL= 0.461D-02 DiagD=F ESCF= 3.592354 Diff=-0.278D-03 RMSDP= 0.314D-03. It= 23 PL= 0.113D-02 DiagD=F ESCF= 3.592504 Diff= 0.150D-03 RMSDP= 0.952D-04. It= 24 PL= 0.484D-03 DiagD=F ESCF= 3.592488 Diff=-0.157D-04 RMSDP= 0.487D-04. It= 25 PL= 0.670D-03 DiagD=F ESCF= 3.592486 Diff=-0.201D-05 RMSDP= 0.414D-04. It= 26 PL= 0.297D-03 DiagD=F ESCF= 3.592486 Diff= 0.304D-07 RMSDP= 0.191D-04. It= 27 PL= 0.277D-03 DiagD=F ESCF= 3.592486 Diff=-0.154D-06 RMSDP= 0.250D-04. It= 28 PL= 0.227D-03 DiagD=F ESCF= 3.592485 Diff=-0.291D-06 RMSDP= 0.149D-04. It= 29 PL= 0.185D-04 DiagD=F ESCF= 3.592485 Diff= 0.107D-06 RMSDP= 0.215D-05. It= 30 PL= 0.262D-04 DiagD=F ESCF= 3.592485 Diff=-0.186D-07 RMSDP= 0.254D-05. It= 31 PL= 0.134D-04 DiagD=F ESCF= 3.592485 Diff=-0.618D-08 RMSDP= 0.962D-06. It= 32 PL= 0.973D-05 DiagD=F ESCF= 3.592485 Diff= 0.392D-08 RMSDP= 0.683D-06. It= 33 PL= 0.604D-05 DiagD=F ESCF= 3.592485 Diff=-0.376D-09 RMSDP= 0.552D-06. It= 34 PL= 0.651D-05 DiagD=F ESCF= 3.592485 Diff=-0.135D-09 RMSDP= 0.411D-06. It= 35 PL= 0.203D-05 DiagD=F ESCF= 3.592485 Diff= 0.191D-10 RMSDP= 0.132D-06. It= 36 PL= 0.199D-05 DiagD=F ESCF= 3.592485 Diff=-0.820D-11 RMSDP= 0.181D-06. It= 37 PL= 0.153D-05 DiagD=F ESCF= 3.592485 Diff=-0.241D-10 RMSDP= 0.101D-06. It= 38 PL= 0.112D-06 DiagD=F ESCF= 3.592485 Diff=-0.473D-12 RMSDP= 0.159D-07. Energy= 0.132023994882 NIter= 39. Dipole moment= 0.005058 -0.085644 0.133490 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.028793008 0.026223717 0.031568126 2 1 0.003647700 -0.003281567 -0.000024756 3 6 0.012399234 0.005406109 0.045817301 4 1 -0.009347345 -0.007069428 -0.005050086 5 6 -0.020702157 -0.046880380 0.025201523 6 1 -0.014467351 0.003596620 -0.002741001 7 6 0.031389116 -0.040104062 -0.006830698 8 1 0.001667072 0.006776469 -0.012671477 9 1 -0.008264654 0.002446493 -0.009243020 10 1 -0.002026146 0.002629239 -0.018897553 11 6 -0.010279112 0.029846583 -0.026019388 12 1 0.007376822 0.008848141 -0.001178450 13 1 0.002453276 -0.006997607 -0.003596611 14 6 -0.021567883 0.007683909 -0.008627412 15 1 0.002716379 0.001929657 0.000619896 16 1 -0.003787959 0.008946107 -0.008326394 ------------------------------------------------------------------- Cartesian Forces: Max 0.046880380 RMS 0.017380755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.206931981 RMS 0.072930716 Search for a local minimum. Step number 7 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.9994516E-01 0.5722115 0.1746647 Update second derivatives using D2CorL and points 6 7 Trust test=-4.52D-01 RLast= 9.49D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.51077. Iteration 1 RMS(Cart)= 0.24326367 RMS(Int)= 0.02173596 Iteration 2 RMS(Cart)= 0.02921240 RMS(Int)= 0.00210063 Iteration 3 RMS(Cart)= 0.00261836 RMS(Int)= 0.00207835 Iteration 4 RMS(Cart)= 0.00000559 RMS(Int)= 0.00207834 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00207834 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10312 -0.00196 0.00043 0.00000 0.00043 2.10355 R2 2.68329 -0.06355 -0.04204 0.00000 -0.04204 2.64126 R3 2.51108 0.01612 0.07093 0.00000 0.07093 2.58202 R4 2.12544 -0.01270 -0.00340 0.00000 -0.00340 2.12204 R5 2.51184 0.00042 0.04026 0.00000 0.04026 2.55210 R6 2.06176 -0.08451 0.00612 0.00000 0.00612 2.06788 R7 2.04900 0.01090 0.01156 0.00000 0.01156 2.06056 R8 4.15740 0.03194 0.00000 0.00000 0.00000 4.15740 R9 4.74856 -0.02420 0.06059 0.00000 0.06059 4.80915 R10 5.14347 0.15072 -0.07573 0.00000 -0.07573 5.06774 R11 2.06761 -0.13783 -0.00390 0.00000 -0.00390 2.06372 R12 2.06063 0.00667 0.00235 0.00000 0.00235 2.06298 R13 4.15740 0.04148 0.00000 0.00000 0.00000 4.15740 R14 4.38869 0.01960 0.11804 0.00000 0.11804 4.50672 R15 5.32603 0.20693 -0.14950 0.00000 -0.14950 5.17653 R16 2.05453 0.00376 0.01027 0.00000 0.01027 2.06480 R17 2.06338 0.00593 0.00842 0.00000 0.00842 2.07180 R18 2.53053 0.09418 0.02785 0.00000 0.02785 2.55838 R19 2.07125 0.01312 0.00181 0.00000 0.00181 2.07306 R20 2.08441 0.00130 -0.00247 0.00000 -0.00247 2.08194 A1 2.01447 0.05358 0.01227 0.00000 0.01256 2.02703 A2 2.04353 0.08100 -0.02268 0.00000 -0.02223 2.02130 A3 2.18136 -0.15574 0.02289 0.00000 0.02326 2.20462 A4 2.03726 0.05001 0.00332 0.00000 0.00364 2.04090 A5 2.13816 -0.13137 0.04293 0.00000 0.04322 2.18137 A6 2.09866 0.06690 -0.05402 0.00000 -0.05375 2.04490 A7 2.01491 0.03655 0.02751 0.00000 0.03271 2.04762 A8 2.13782 0.01281 0.00192 0.00000 0.00708 2.14491 A9 1.99704 0.00445 0.03264 0.00000 0.03816 2.03520 A10 2.04285 0.06574 0.00293 0.00000 0.00446 2.04730 A11 2.13255 0.01688 -0.00114 0.00000 0.00037 2.13293 A12 2.00340 0.01097 0.03493 0.00000 0.03656 2.03996 A13 2.01571 -0.00149 -0.00588 0.00000 -0.00573 2.00998 A14 2.10866 0.01545 0.00194 0.00000 0.00208 2.11074 A15 2.10770 0.00241 0.00040 0.00000 0.00054 2.10825 A16 2.17140 -0.01546 -0.04014 0.00000 -0.03403 2.13737 A17 2.12596 0.00471 -0.02673 0.00000 -0.02061 2.10535 A18 1.98438 0.00757 0.02017 0.00000 0.02648 2.01086 D1 0.03608 -0.01895 -0.02813 0.00000 -0.02726 0.00882 D2 -2.96101 0.08856 0.02588 0.00000 0.02565 -2.93536 D3 2.85337 -0.07617 0.02349 0.00000 0.02285 2.87623 D4 -0.19202 0.08132 0.16682 0.00000 0.16574 -0.02627 D5 -2.77090 -0.02422 -0.03463 0.00000 -0.03299 -2.80388 D6 -3.00446 0.14491 0.11055 0.00000 0.10999 -2.89447 D7 -3.08846 -0.19934 -0.21004 0.00000 -0.20980 2.98492 D8 -0.44698 0.01334 -0.09493 0.00000 -0.09545 -0.54243 D9 0.20258 -0.08602 -0.16170 0.00000 -0.16142 0.04116 D10 -0.04836 0.04435 -0.00547 0.00000 -0.00415 -0.05251 D11 3.03181 -0.02277 -0.21287 0.00000 -0.21423 2.81758 D12 -2.83677 -0.01002 0.00718 0.00000 0.00722 -2.82955 Item Value Threshold Converged? Maximum Force 0.206932 0.000450 NO RMS Force 0.074050 0.000300 NO Maximum Displacement 0.563764 0.001800 NO RMS Displacement 0.233719 0.001200 NO Predicted change in Energy=-1.903064D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.131743 0.129177 -0.259943 2 1 0 -0.180440 0.509601 0.785048 3 6 0 1.116102 0.204271 -0.885075 4 1 0 1.962069 0.631054 -0.282430 5 6 0 -1.334401 -0.073905 -0.875793 6 1 0 -2.237864 0.126532 -0.291829 7 6 0 1.334323 0.011608 -2.203844 8 1 0 2.329879 0.246454 -2.586382 9 1 0 0.723411 -0.667562 -2.801573 10 1 0 -1.450771 -0.712862 -1.751675 11 6 0 -0.056258 1.538123 -2.962816 12 1 0 0.766018 2.243749 -2.821997 13 1 0 -0.041852 0.988805 -3.911512 14 6 0 -1.196793 1.645495 -2.241344 15 1 0 -1.329666 2.403198 -1.459248 16 1 0 -2.121859 1.149987 -2.576753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.113149 0.000000 3 C 1.397693 2.136248 0.000000 4 H 2.153239 2.396790 1.122936 0.000000 5 C 1.366345 2.104875 2.466258 3.422829 0.000000 6 H 2.106364 2.353594 3.406915 4.230138 1.094274 7 C 2.437606 3.387621 1.350515 2.114145 2.982133 8 H 3.389050 4.211590 2.090331 2.364614 4.056562 9 H 2.797493 3.881560 2.141790 3.093018 2.880216 10 H 2.161973 3.089194 2.860239 3.951236 1.090402 11 C 3.048991 3.888414 2.733239 3.475756 2.930520 12 H 3.441150 4.112642 2.834378 3.237394 3.683882 13 H 3.752466 4.722978 3.334018 4.161000 3.466356 14 C 2.712840 3.388551 3.044023 3.852901 2.200000 15 H 2.836286 3.153299 3.338672 3.919300 2.544893 16 H 3.220283 3.934579 3.773665 4.712927 2.238585 6 7 8 9 10 6 H 0.000000 7 C 4.053336 0.000000 8 H 5.113085 1.092072 0.000000 9 H 3.962139 1.091681 1.860773 0.000000 10 H 1.858829 2.913085 3.988777 2.414830 0.000000 11 C 3.726414 2.200000 2.739299 2.344980 2.911780 12 H 4.461801 2.384855 2.547619 2.911695 3.847245 13 H 4.320659 2.401021 2.816409 2.135683 3.089599 14 C 2.681732 3.012896 3.809697 3.057986 2.422010 15 H 2.714940 3.656632 4.394797 3.930207 3.132093 16 H 2.506350 3.657890 4.542515 3.383724 2.145069 11 12 13 14 15 11 C 0.000000 12 H 1.092646 0.000000 13 H 1.096350 1.847859 0.000000 14 C 1.353836 2.132533 2.134150 0.000000 15 H 2.151892 2.504876 3.110076 1.097015 0.000000 16 H 2.136914 3.097789 2.476690 1.101715 1.856590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839990 1.140496 -0.235141 2 1 0 1.129763 1.846472 -1.045530 3 6 0 1.410603 -0.133983 -0.295543 4 1 0 2.115927 -0.335739 -1.145718 5 6 0 -0.239572 1.508922 0.516994 6 1 0 -0.711287 2.468046 0.282471 7 6 0 1.021190 -1.192689 0.447015 8 1 0 1.448873 -2.165500 0.195330 9 1 0 0.611089 -1.078968 1.452327 10 1 0 -0.443336 1.092878 1.504093 11 6 0 -1.096309 -1.213171 -0.149457 12 1 0 -0.766844 -1.802547 -1.008507 13 1 0 -1.283117 -1.787256 0.765701 14 6 0 -1.629450 0.020225 -0.314885 15 1 0 -1.710253 0.499720 -1.298244 16 1 0 -2.229528 0.484098 0.484180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2102392 3.8553173 2.3757688 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 124.4617050406 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= 0.103D+01 DiagD=T ESCF= 109.429253 Diff= 0.105D+03 RMSDP= 0.243D+00. It= 2 PL= 0.440D+00 DiagD=T ESCF= 33.751772 Diff=-0.757D+02 RMSDP= 0.800D-01. It= 3 PL= 0.170D+00 DiagD=T ESCF= 10.078927 Diff=-0.237D+02 RMSDP= 0.447D-01. It= 4 PL= 0.101D+00 DiagD=T ESCF= 1.877299 Diff=-0.820D+01 RMSDP= 0.124D-01. It= 5 PL= 0.652D-01 DiagD=T ESCF= 3.275158 Diff= 0.140D+01 RMSDP= 0.496D-02. It= 6 PL= 0.254D-01 DiagD=F ESCF= 3.205882 Diff=-0.693D-01 RMSDP= 0.486D-02. It= 7 PL= 0.721D-02 DiagD=F ESCF= 3.050616 Diff=-0.155D+00 RMSDP= 0.108D-02. It= 8 PL= 0.349D-02 DiagD=F ESCF= 3.103332 Diff= 0.527D-01 RMSDP= 0.679D-03. It= 9 PL= 0.175D-02 DiagD=F ESCF= 3.101050 Diff=-0.228D-02 RMSDP= 0.104D-02. It= 10 PL= 0.397D-03 DiagD=F ESCF= 3.097464 Diff=-0.359D-02 RMSDP= 0.146D-03. It= 11 PL= 0.218D-03 DiagD=F ESCF= 3.099155 Diff= 0.169D-02 RMSDP= 0.974D-04. 3-point extrapolation. It= 12 PL= 0.137D-03 DiagD=F ESCF= 3.099109 Diff=-0.460D-04 RMSDP= 0.190D-03. It= 13 PL= 0.501D-03 DiagD=F ESCF= 3.099067 Diff=-0.417D-04 RMSDP= 0.125D-03. It= 14 PL= 0.175D-03 DiagD=F ESCF= 3.099142 Diff= 0.750D-04 RMSDP= 0.903D-04. It= 15 PL= 0.117D-03 DiagD=F ESCF= 3.099103 Diff=-0.395D-04 RMSDP= 0.179D-03. It= 16 PL= 0.865D-05 DiagD=F ESCF= 3.099006 Diff=-0.966D-04 RMSDP= 0.113D-04. It= 17 PL= 0.869D-05 DiagD=F ESCF= 3.099065 Diff= 0.587D-04 RMSDP= 0.685D-05. 3-point extrapolation. It= 18 PL= 0.450D-05 DiagD=F ESCF= 3.099065 Diff=-0.229D-06 RMSDP= 0.971D-05. It= 19 PL= 0.156D-04 DiagD=F ESCF= 3.099064 Diff=-0.761D-06 RMSDP= 0.115D-04. It= 20 PL= 0.648D-05 DiagD=F ESCF= 3.099065 Diff= 0.119D-05 RMSDP= 0.825D-05. It= 21 PL= 0.438D-05 DiagD=F ESCF= 3.099065 Diff=-0.330D-06 RMSDP= 0.170D-04. It= 22 PL= 0.105D-05 DiagD=F ESCF= 3.099064 Diff=-0.860D-06 RMSDP= 0.870D-06. 4-point extrapolation. It= 23 PL= 0.616D-06 DiagD=F ESCF= 3.099065 Diff= 0.542D-06 RMSDP= 0.494D-06. It= 24 PL= 0.200D-06 DiagD=F ESCF= 3.099065 Diff= 0.175D-07 RMSDP= 0.528D-06. It= 25 PL= 0.123D-06 DiagD=F ESCF= 3.099065 Diff=-0.196D-07 RMSDP= 0.204D-06. It= 26 PL= 0.912D-07 DiagD=F ESCF= 3.099065 Diff= 0.377D-10 RMSDP= 0.141D-06. 3-point extrapolation. It= 27 PL= 0.694D-07 DiagD=F ESCF= 3.099065 Diff=-0.106D-09 RMSDP= 0.251D-06. It= 28 PL= 0.251D-06 DiagD=F ESCF= 3.099065 Diff=-0.101D-09 RMSDP= 0.192D-06. It= 29 PL= 0.871D-07 DiagD=F ESCF= 3.099065 Diff= 0.195D-09 RMSDP= 0.138D-06. It= 30 PL= 0.666D-07 DiagD=F ESCF= 3.099065 Diff=-0.904D-10 RMSDP= 0.270D-06. It= 31 PL= 0.405D-07 DiagD=F ESCF= 3.099065 Diff=-0.226D-09 RMSDP= 0.217D-07. Energy= 0.113890758372 NIter= 32. Dipole moment= -0.140575 -0.043266 0.049886 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022780664 0.009109810 0.014318444 2 1 0.002886158 -0.002374883 -0.002051328 3 6 0.021142982 0.006622703 0.010044444 4 1 -0.009020780 -0.004045662 -0.002732858 5 6 0.015508121 -0.017328644 0.020091007 6 1 -0.006170323 0.000158583 -0.001719619 7 6 0.011676122 -0.021085053 0.005044976 8 1 0.002533932 0.002674509 -0.008781776 9 1 -0.003401334 -0.001553782 -0.004649165 10 1 -0.000008887 -0.000357187 -0.006236620 11 6 -0.010814862 0.018684905 -0.011175640 12 1 0.004867672 0.001903827 0.001708691 13 1 0.000279732 -0.002008849 -0.002038935 14 6 -0.006540056 0.007214405 -0.011401871 15 1 0.001750777 -0.002093273 0.002330925 16 1 -0.001908590 0.004478592 -0.002750675 ------------------------------------------------------------------- Cartesian Forces: Max 0.022780664 RMS 0.009329340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023703624 RMS 0.008202923 Search for a local minimum. Step number 8 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 3 1 0.1287586E-01 0.8996901E-01 0.1431144 2 1 -0.2353958E-01 0.1674657 0.1405636 Update second derivatives using D2CorL and points 7 6 8 RFO step: Lambda= 2.51744417D-03. Quartic linear search produced a step of -0.03220. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.994 Iteration 1 RMS(Cart)= 0.14788877 RMS(Int)= 0.02608605 Iteration 2 RMS(Cart)= 0.02970876 RMS(Int)= 0.02442462 Iteration 3 RMS(Cart)= 0.01661758 RMS(Int)= 0.02356968 Iteration 4 RMS(Cart)= 0.01078561 RMS(Int)= 0.02304052 Iteration 5 RMS(Cart)= 0.00747505 RMS(Int)= 0.02268512 Iteration 6 RMS(Cart)= 0.00537679 RMS(Int)= 0.02243505 Iteration 7 RMS(Cart)= 0.00396448 RMS(Int)= 0.02225361 Iteration 8 RMS(Cart)= 0.00296946 RMS(Int)= 0.02211932 Iteration 9 RMS(Cart)= 0.00224960 RMS(Int)= 0.02201849 Iteration 10 RMS(Cart)= 0.00171872 RMS(Int)= 0.02194199 Iteration 11 RMS(Cart)= 0.00132127 RMS(Int)= 0.02188348 Iteration 12 RMS(Cart)= 0.00102047 RMS(Int)= 0.02183848 Iteration 13 RMS(Cart)= 0.00079092 RMS(Int)= 0.02180371 Iteration 14 RMS(Cart)= 0.00061198 RMS(Int)= 0.02177687 Iteration 15 RMS(Cart)= 0.00047801 RMS(Int)= 0.02175595 Iteration 16 RMS(Cart)= 0.00037616 RMS(Int)= 0.02173950 Iteration 17 RMS(Cart)= 0.00029172 RMS(Int)= 0.02172677 Iteration 18 RMS(Cart)= 0.00022846 RMS(Int)= 0.02171680 Iteration 19 RMS(Cart)= 0.00017837 RMS(Int)= 0.02170903 Iteration 20 RMS(Cart)= 0.00013961 RMS(Int)= 0.02170295 Iteration 21 RMS(Cart)= 0.00010943 RMS(Int)= 0.02169818 Iteration 22 RMS(Cart)= 0.00008565 RMS(Int)= 0.02169445 Iteration 23 RMS(Cart)= 0.00006711 RMS(Int)= 0.02169153 Iteration 24 RMS(Cart)= 0.00005181 RMS(Int)= 0.02168928 Iteration 25 RMS(Cart)= 0.00003776 RMS(Int)= 0.02168764 Iteration 26 RMS(Cart)= 0.00003133 RMS(Int)= 0.02168627 Iteration 27 RMS(Cart)= 0.00002516 RMS(Int)= 0.02168518 Iteration 28 RMS(Cart)= 0.00002020 RMS(Int)= 0.02168430 Iteration 29 RMS(Cart)= 0.00001614 RMS(Int)= 0.02168360 Iteration 30 RMS(Cart)= 0.00001285 RMS(Int)= 0.02168304 Iteration 31 RMS(Cart)= 0.00001021 RMS(Int)= 0.02168260 Iteration 32 RMS(Cart)= 0.00000809 RMS(Int)= 0.02168224 Iteration 33 RMS(Cart)= 0.00000640 RMS(Int)= 0.02168197 Iteration 34 RMS(Cart)= 0.00000505 RMS(Int)= 0.02168175 Iteration 35 RMS(Cart)= 0.00000398 RMS(Int)= 0.02168157 Iteration 36 RMS(Cart)= 0.00000314 RMS(Int)= 0.02168144 Iteration 37 RMS(Cart)= 0.00000247 RMS(Int)= 0.02168133 Iteration 38 RMS(Cart)= 0.00000194 RMS(Int)= 0.02168125 Iteration 39 RMS(Cart)= 0.00000153 RMS(Int)= 0.02168118 Iteration 40 RMS(Cart)= 0.00000120 RMS(Int)= 0.02168113 Iteration 41 RMS(Cart)= 0.00000094 RMS(Int)= 0.02168109 Iteration 1 RMS(Cart)= 0.03568408 RMS(Int)= 0.00051311 Iteration 2 RMS(Cart)= 0.01309778 RMS(Int)= 0.00044460 Iteration 3 RMS(Cart)= 0.00066217 RMS(Int)= 0.00044440 Iteration 4 RMS(Cart)= 0.00000170 RMS(Int)= 0.00044440 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10355 -0.00286 0.00001 -0.01181 -0.00650 2.09704 R2 2.64126 0.01310 -0.00130 0.06196 0.06488 2.70614 R3 2.58202 -0.00537 0.00219 -0.08855 -0.06501 2.51701 R4 2.12204 -0.00980 -0.00010 -0.02785 -0.02524 2.09680 R5 2.55210 0.01554 0.00124 0.03500 0.04825 2.60035 R6 2.06788 0.00904 0.00019 0.00743 0.02840 2.09628 R7 2.06056 0.00522 0.00036 0.00272 0.02468 2.08524 R8 4.15740 0.01868 0.00000 0.00000 0.00000 4.15740 R9 4.80915 -0.01170 0.00187 -0.24089 -0.20270 4.60645 R10 5.06774 -0.00800 -0.00234 0.03107 0.03334 5.10107 R11 2.06372 0.00665 -0.00012 0.02653 0.04574 2.10946 R12 2.06298 0.00542 0.00007 0.00948 0.02371 2.08669 R13 4.15740 0.02370 0.00000 0.00000 0.00000 4.15740 R14 4.50672 -0.00170 0.00364 -0.14812 -0.13610 4.37063 R15 5.17653 -0.00107 -0.00461 -0.06244 -0.05436 5.12216 R16 2.06480 0.00578 0.00032 0.00433 0.02056 2.08536 R17 2.07180 0.00277 0.00026 -0.00027 0.00743 2.07924 R18 2.55838 0.00728 0.00086 0.00699 0.01357 2.57195 R19 2.07306 0.00596 0.00006 0.00167 0.01062 2.08368 R20 2.08194 0.00043 -0.00008 0.00024 0.03542 2.11736 A1 2.02703 0.00755 0.00037 0.04651 0.03446 2.06149 A2 2.02130 0.01076 -0.00071 0.09706 0.08358 2.10488 A3 2.20462 -0.01703 0.00069 -0.06839 -0.08799 2.11662 A4 2.04090 0.00298 0.00009 -0.00717 -0.00605 2.03485 A5 2.18137 -0.01317 0.00131 -0.08570 -0.08350 2.09788 A6 2.04490 0.00981 -0.00167 0.08901 0.08636 2.13126 A7 2.04762 0.00496 0.00068 0.04597 0.04628 2.09390 A8 2.14491 -0.00150 -0.00011 0.01262 0.00528 2.15018 A9 2.03520 -0.00170 0.00083 -0.01729 -0.01584 2.01935 A10 2.04730 0.00884 0.00004 0.04539 0.04375 2.09106 A11 2.13293 -0.00098 -0.00008 0.00726 0.00759 2.14051 A12 2.03996 -0.00454 0.00102 -0.04133 -0.03964 2.00032 A13 2.00998 0.00133 -0.00019 0.03827 0.01123 2.02121 A14 2.11074 0.00085 0.00006 0.05675 0.03195 2.14269 A15 2.10825 0.00140 0.00001 0.03037 0.01084 2.11909 A16 2.13737 -0.00862 -0.00143 -0.01135 -0.01165 2.12572 A17 2.10535 0.00223 -0.00102 0.01244 -0.01305 2.09230 A18 2.01086 0.00161 0.00042 -0.04253 -0.03396 1.97690 D1 0.00882 -0.00503 -0.00090 -0.09319 -0.09476 -0.08594 D2 -2.93536 -0.00396 0.00081 -0.08033 -0.08731 -3.02266 D3 2.87623 0.00272 0.00075 0.25764 0.20014 3.07636 D4 -0.02627 -0.00114 0.00518 0.07474 0.10077 0.07450 D5 -2.80388 -0.00644 -0.00112 -0.05266 -0.04173 -2.84561 D6 -2.89447 -0.00844 0.00343 -0.26827 -0.19385 -3.08832 D7 2.98492 -0.00401 -0.00649 -0.00252 -0.00587 2.97906 D8 -0.54243 0.00485 -0.00291 0.02205 0.02288 -0.51954 D9 0.04116 -0.00224 -0.00500 0.02025 0.01278 0.05394 D10 -0.05251 0.01091 -0.00021 0.11432 0.12042 0.06791 D11 2.81758 -0.01032 -0.00652 -0.07832 -0.07669 2.74089 D12 -2.82955 -0.00096 0.00022 -0.30000 -0.22226 -3.05181 Item Value Threshold Converged? Maximum Force 0.017031 0.000450 NO RMS Force 0.007150 0.000300 NO Maximum Displacement 0.436526 0.001800 NO RMS Displacement 0.159098 0.001200 NO Predicted change in Energy=-8.555646D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.148250 0.282810 -0.223704 2 1 0 -0.202233 0.622224 0.831443 3 6 0 1.133671 0.263658 -0.861682 4 1 0 1.984592 0.672868 -0.278893 5 6 0 -1.245498 -0.116675 -0.864429 6 1 0 -2.234548 -0.045315 -0.367195 7 6 0 1.233856 -0.013959 -2.205706 8 1 0 2.209811 0.124209 -2.729626 9 1 0 0.516468 -0.666094 -2.734281 10 1 0 -1.219772 -0.707478 -1.796050 11 6 0 -0.052981 1.596154 -2.974854 12 1 0 0.828327 2.206048 -2.711995 13 1 0 0.038817 0.990835 -3.889069 14 6 0 -1.197836 1.600473 -2.238886 15 1 0 -1.327265 2.266591 -1.369783 16 1 0 -2.167005 1.297378 -2.712456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109708 0.000000 3 C 1.432028 2.186294 0.000000 4 H 2.168918 2.453082 1.109577 0.000000 5 C 1.331942 2.123759 2.409379 3.376346 0.000000 6 H 2.116812 2.452069 3.418315 4.280738 1.109303 7 C 2.434465 3.419262 1.376048 2.178978 2.820775 8 H 3.444598 4.329802 2.160264 2.521476 3.933974 9 H 2.765007 3.858844 2.179909 3.158660 2.627305 10 H 2.145018 3.115640 2.711981 3.804611 1.103462 11 C 3.050045 3.931757 2.765716 3.503193 2.968127 12 H 3.293044 4.015782 2.699958 3.099608 3.620676 13 H 3.737805 4.741013 3.300388 4.113454 3.467635 14 C 2.626561 3.372701 3.019882 3.850957 2.200000 15 H 2.576617 2.969012 3.213426 3.833847 2.437627 16 H 3.361339 4.107965 3.922805 4.852628 2.502783 6 7 8 9 10 6 H 0.000000 7 C 3.925675 0.000000 8 H 5.036084 1.116276 0.000000 9 H 3.681922 1.104226 1.868692 0.000000 10 H 1.873461 2.582455 3.650385 1.973960 0.000000 11 C 3.775386 2.200000 2.710532 2.345190 2.838609 12 H 4.466310 2.312837 2.498572 2.889110 3.677268 13 H 4.318030 2.295961 2.609322 2.075355 2.974734 14 C 2.699373 2.919009 3.745963 2.884715 2.350154 15 H 2.678292 3.529732 4.353146 3.723150 3.006384 16 H 2.703263 3.679980 4.531351 3.325166 2.399270 11 12 13 14 15 11 C 0.000000 12 H 1.103526 0.000000 13 H 1.100284 1.866968 0.000000 14 C 1.361015 2.167001 2.150366 0.000000 15 H 2.156279 2.540034 3.136962 1.102635 0.000000 16 H 2.151097 3.130128 2.518738 1.120457 1.856693 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 -1.255597 -0.598020 -0.317795 2 1 0 -1.912129 -1.077562 -1.073080 3 6 0 -1.158102 0.830686 -0.318153 4 1 0 -1.685858 1.364267 -1.135421 5 6 0 -0.598779 -1.335668 0.575813 6 1 0 -0.649285 -2.442662 0.525159 7 6 0 -0.253170 1.462916 0.503364 8 1 0 -0.070745 2.558226 0.388953 9 1 0 0.065660 1.042493 1.473368 10 1 0 -0.160020 -0.918366 1.498297 11 6 0 1.586838 0.504416 -0.228515 12 1 0 1.407890 1.181623 -1.081239 13 1 0 1.983436 0.976298 0.682892 14 6 0 1.360030 -0.836056 -0.292204 15 1 0 1.042336 -1.327763 -1.226602 16 1 0 1.891398 -1.526204 0.412612 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3251887 3.8306842 2.4603735 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 124.9553252931 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= 0.745D+00 DiagD=T ESCF= 106.722781 Diff= 0.102D+03 RMSDP= 0.243D+00. It= 2 PL= 0.305D+00 DiagD=T ESCF= 26.744729 Diff=-0.800D+02 RMSDP= 0.476D-01. It= 3 PL= 0.121D+00 DiagD=T ESCF= 14.157137 Diff=-0.126D+02 RMSDP= 0.687D-01. It= 4 PL= 0.403D+00 DiagD=T ESCF= 0.017586 Diff=-0.141D+02 RMSDP= 0.256D-01. It= 5 PL= 0.451D+00 DiagD=T ESCF= 4.161976 Diff= 0.414D+01 RMSDP= 0.114D-01. It= 6 PL= 0.435D+00 DiagD=T ESCF= 3.556768 Diff=-0.605D+00 RMSDP= 0.122D-01. It= 7 PL= 0.418D+00 DiagD=T ESCF= 2.960314 Diff=-0.596D+00 RMSDP= 0.350D-02. It= 8 PL= 0.370D+00 DiagD=T ESCF= 3.358811 Diff= 0.398D+00 RMSDP= 0.310D-02. It= 9 PL= 0.332D+00 DiagD=T ESCF= 3.496610 Diff= 0.138D+00 RMSDP= 0.401D-02. It= 10 PL= 0.294D+00 DiagD=T ESCF= 3.468392 Diff=-0.282D-01 RMSDP= 0.223D-02. It= 11 PL= 0.248D+00 DiagD=T ESCF= 3.509899 Diff= 0.415D-01 RMSDP= 0.223D-02. It= 12 PL= 0.205D+00 DiagD=T ESCF= 3.516682 Diff= 0.678D-02 RMSDP= 0.292D-02. It= 13 PL= 0.166D+00 DiagD=T ESCF= 3.459064 Diff=-0.576D-01 RMSDP= 0.187D-02. It= 14 PL= 0.121D+00 DiagD=T ESCF= 3.437212 Diff=-0.219D-01 RMSDP= 0.168D-02. It= 15 PL= 0.803D-01 DiagD=T ESCF= 3.329103 Diff=-0.108D+00 RMSDP= 0.335D-02. It= 16 PL= 0.521D-01 DiagD=F ESCF= 3.264173 Diff=-0.649D-01 RMSDP= 0.184D-02. It= 17 PL= 0.607D-02 DiagD=F ESCF= 3.145538 Diff=-0.119D+00 RMSDP= 0.572D-03. It= 18 PL= 0.320D-02 DiagD=F ESCF= 3.138627 Diff=-0.691D-02 RMSDP= 0.264D-03. It= 19 PL= 0.109D-02 DiagD=F ESCF= 3.138280 Diff=-0.347D-03 RMSDP= 0.647D-04. It= 20 PL= 0.603D-03 DiagD=F ESCF= 3.138347 Diff= 0.663D-04 RMSDP= 0.377D-04. 3-point extrapolation. It= 21 PL= 0.345D-03 DiagD=F ESCF= 3.138339 Diff=-0.807D-05 RMSDP= 0.540D-04. It= 22 PL= 0.159D-02 DiagD=F ESCF= 3.138317 Diff=-0.218D-04 RMSDP= 0.721D-04. It= 23 PL= 0.659D-03 DiagD=F ESCF= 3.138350 Diff= 0.333D-04 RMSDP= 0.428D-04. It= 24 PL= 0.381D-03 DiagD=F ESCF= 3.138340 Diff=-0.102D-04 RMSDP= 0.633D-04. It= 25 PL= 0.283D-04 DiagD=F ESCF= 3.138326 Diff=-0.137D-04 RMSDP= 0.274D-05. It= 26 PL= 0.163D-04 DiagD=F ESCF= 3.138334 Diff= 0.805D-05 RMSDP= 0.161D-05. It= 27 PL= 0.955D-05 DiagD=F ESCF= 3.138334 Diff=-0.143D-07 RMSDP= 0.240D-05. It= 28 PL= 0.191D-05 DiagD=F ESCF= 3.138334 Diff=-0.195D-07 RMSDP= 0.150D-06. It= 29 PL= 0.103D-05 DiagD=F ESCF= 3.138334 Diff= 0.112D-07 RMSDP= 0.934D-07. Energy= 0.115333921202 NIter= 30. Dipole moment= 0.075096 -0.029676 0.095343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.036713410 -0.007652477 0.023092329 2 1 0.001605203 0.003043948 -0.006041024 3 6 -0.002494440 0.006296346 -0.016089812 4 1 -0.003516199 -0.002971525 -0.005893261 5 6 -0.036705189 -0.019735338 -0.001253884 6 1 0.003797104 -0.000368958 -0.005798812 7 6 0.027703773 -0.018981146 0.028295449 8 1 -0.010861769 -0.000200180 0.004558941 9 1 0.002947650 0.002408363 0.002037371 10 1 -0.003254197 0.000425059 0.002619671 11 6 -0.009722933 0.003632257 0.005335694 12 1 -0.005164285 0.001788197 -0.002159015 13 1 -0.004435163 0.009316173 -0.006126573 14 6 -0.010298932 0.028980679 -0.029783422 15 1 0.001781362 -0.001382689 -0.001853183 16 1 0.011904607 -0.004598708 0.009059531 ------------------------------------------------------------------- Cartesian Forces: Max 0.036713410 RMS 0.013416317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.051034710 RMS 0.021269617 Search for a local minimum. Step number 9 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2284854E-01 0.1150046 0.1986750 Update second derivatives using D2CorL and points 8 9 Trust test=-1.69D-01 RLast= 5.45D-01 DXMaxT set to 1.50D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.51873. Iteration 1 RMS(Cart)= 0.13743169 RMS(Int)= 0.00862449 Iteration 2 RMS(Cart)= 0.07334306 RMS(Int)= 0.00214129 Iteration 3 RMS(Cart)= 0.00269207 RMS(Int)= 0.00127370 Iteration 4 RMS(Cart)= 0.00000541 RMS(Int)= 0.00127370 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00127370 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09704 -0.00489 0.00337 0.00000 0.00337 2.10042 R2 2.70614 -0.02175 -0.03366 0.00000 -0.03366 2.67248 R3 2.51701 0.03023 0.03372 0.00000 0.03372 2.55073 R4 2.09680 -0.00689 0.01309 0.00000 0.01309 2.10989 R5 2.60035 -0.03363 -0.02503 0.00000 -0.02503 2.57533 R6 2.09628 -0.03312 -0.01473 0.00000 -0.01473 2.08155 R7 2.08524 -0.00252 -0.01280 0.00000 -0.01280 2.07244 R8 4.15740 0.02821 0.00000 0.00000 0.00000 4.15740 R9 4.60645 -0.00164 0.10515 0.00000 0.10515 4.71159 R10 5.10107 0.04416 -0.01729 0.00000 -0.01729 5.08378 R11 2.10946 -0.03820 -0.02373 0.00000 -0.02373 2.08573 R12 2.08669 -0.00431 -0.01230 0.00000 -0.01230 2.07439 R13 4.15740 0.02323 0.00000 0.00000 0.00000 4.15740 R14 4.37063 0.00246 0.07060 0.00000 0.07060 4.44122 R15 5.12216 0.04278 0.02820 0.00000 0.02820 5.15036 R16 2.08536 -0.00448 -0.01066 0.00000 -0.01066 2.07470 R17 2.07924 -0.00040 -0.00386 0.00000 -0.00386 2.07538 R18 2.57195 0.01160 -0.00704 0.00000 -0.00704 2.56491 R19 2.08368 -0.00180 -0.00551 0.00000 -0.00551 2.07817 R20 2.11736 -0.01288 -0.01837 0.00000 -0.01837 2.09898 A1 2.06149 0.01371 -0.01788 0.00000 -0.01500 2.04649 A2 2.10488 0.01759 -0.04336 0.00000 -0.04054 2.06434 A3 2.11662 -0.03066 0.04564 0.00000 0.04848 2.16510 A4 2.03485 0.01936 0.00314 0.00000 0.00314 2.03798 A5 2.09788 -0.04200 0.04331 0.00000 0.04332 2.14119 A6 2.13126 0.01921 -0.04480 0.00000 -0.04479 2.08647 A7 2.09390 0.01330 -0.02401 0.00000 -0.02328 2.07063 A8 2.15018 -0.00182 -0.00274 0.00000 -0.00201 2.14817 A9 2.01935 -0.00867 0.00822 0.00000 0.00898 2.02833 A10 2.09106 0.02075 -0.02270 0.00000 -0.02263 2.06842 A11 2.14051 -0.00406 -0.00393 0.00000 -0.00387 2.13664 A12 2.00032 -0.00447 0.02056 0.00000 0.02063 2.02095 A13 2.02121 0.00052 -0.00583 0.00000 -0.00176 2.01945 A14 2.14269 -0.00116 -0.01657 0.00000 -0.01258 2.13011 A15 2.11909 -0.00005 -0.00562 0.00000 -0.00163 2.11745 A16 2.12572 0.00019 0.00604 0.00000 0.00733 2.13304 A17 2.09230 0.00749 0.00677 0.00000 0.00805 2.10036 A18 1.97690 0.00479 0.01762 0.00000 0.01898 1.99587 D1 -0.08594 0.00408 0.04915 0.00000 0.04885 -0.03709 D2 -3.02266 0.01951 0.04529 0.00000 0.04532 -2.97734 D3 3.07636 -0.03127 -0.10382 0.00000 -0.10355 2.97281 D4 0.07450 0.01488 -0.05227 0.00000 -0.05303 0.02147 D5 -2.84561 0.00032 0.02165 0.00000 0.02183 -2.82378 D6 -3.08832 0.05103 0.10056 0.00000 0.10113 -2.98719 D7 2.97906 -0.03943 0.00304 0.00000 0.00310 2.98215 D8 -0.51954 0.00093 -0.01187 0.00000 -0.01189 -0.53143 D9 0.05394 -0.02257 -0.00663 0.00000 -0.00666 0.04728 D10 0.06791 -0.01813 -0.06246 0.00000 -0.06272 0.00518 D11 2.74089 0.01435 0.03978 0.00000 0.03939 2.78028 D12 -3.05181 0.02128 0.11529 0.00000 0.11594 -2.93587 Item Value Threshold Converged? Maximum Force 0.051035 0.000450 NO RMS Force 0.021058 0.000300 NO Maximum Displacement 0.230955 0.001800 NO RMS Displacement 0.090338 0.001200 NO Predicted change in Energy=-4.971568D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134086 0.194690 -0.230160 2 1 0 -0.182832 0.540728 0.824969 3 6 0 1.129502 0.226524 -0.864467 4 1 0 1.981469 0.632718 -0.268023 5 6 0 -1.291571 -0.086588 -0.865012 6 1 0 -2.239499 0.056402 -0.322515 7 6 0 1.287987 0.008465 -2.200344 8 1 0 2.277141 0.198750 -2.651526 9 1 0 0.620386 -0.648598 -2.772674 10 1 0 -1.341988 -0.694211 -1.776591 11 6 0 -0.059061 1.563535 -2.979586 12 1 0 0.791889 2.229743 -2.786199 13 1 0 -0.006082 0.980572 -3.908825 14 6 0 -1.200552 1.622253 -2.247610 15 1 0 -1.334448 2.342118 -1.427092 16 1 0 -2.148100 1.206624 -2.651513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111493 0.000000 3 C 1.414218 2.162207 0.000000 4 H 2.160757 2.426374 1.116507 0.000000 5 C 1.349788 2.116332 2.441236 3.403908 0.000000 6 H 2.111971 2.404406 3.416551 4.260479 1.101507 7 C 2.436923 3.405750 1.362803 2.145803 2.906246 8 H 3.417169 4.272521 2.124012 2.440664 4.001095 9 H 2.782937 3.873330 2.160160 3.125315 2.758733 10 H 2.154210 3.104324 2.790696 3.883540 1.096687 11 C 3.072248 3.941585 2.770200 3.518914 2.951849 12 H 3.395909 4.104069 2.796412 3.210420 3.660212 13 H 3.763850 4.757468 3.335604 4.162548 3.472191 14 C 2.691726 3.412651 3.047999 3.875978 2.200000 15 H 2.735866 3.105319 3.295958 3.906507 2.493268 16 H 3.308053 4.048657 3.859637 4.802471 2.365930 6 7 8 9 10 6 H 0.000000 7 C 3.996461 0.000000 8 H 5.083758 1.103721 0.000000 9 H 3.831350 1.097719 1.864810 0.000000 10 H 1.866356 2.755012 3.828967 2.201175 0.000000 11 C 3.753104 2.200000 2.725454 2.323359 2.861908 12 H 4.470175 2.350195 2.519731 2.883478 3.757957 13 H 4.324796 2.353405 2.721241 2.082666 3.022575 14 C 2.690222 2.966374 3.779400 2.957748 2.368094 15 H 2.695127 3.594583 4.374568 3.817899 3.056387 16 H 2.599154 3.666856 4.538564 3.334822 2.242427 11 12 13 14 15 11 C 0.000000 12 H 1.097883 0.000000 13 H 1.098244 1.859429 0.000000 14 C 1.357291 2.151498 2.144330 0.000000 15 H 2.154772 2.526086 3.126878 1.099720 0.000000 16 H 2.144551 3.115838 2.494027 1.110735 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 1.194546 0.762964 -0.266475 2 1 0 1.766117 1.323211 -1.037737 3 6 0 1.276880 -0.648516 -0.297414 4 1 0 1.883021 -1.098956 -1.119779 5 6 0 0.359752 1.453881 0.538310 6 1 0 0.260610 2.540568 0.387977 7 6 0 0.482742 -1.448911 0.468057 8 1 0 0.495024 -2.536665 0.281398 9 1 0 0.105850 -1.137167 1.450785 10 1 0 -0.015949 1.060277 1.490491 11 6 0 -1.489978 -0.728959 -0.187719 12 1 0 -1.313364 -1.389739 -1.046511 13 1 0 -1.845274 -1.221612 0.727265 14 6 0 -1.493219 0.622994 -0.307932 15 1 0 -1.324165 1.126330 -1.270978 16 1 0 -1.996205 1.253034 0.456127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2739785 3.8173814 2.3973157 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 124.5354298470 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= 102.649465 Diff= 0.983D+02 RMSDP= 0.243D+00. It= 2 PL= 0.641D-01 DiagD=T ESCF= 20.276671 Diff=-0.824D+02 RMSDP= 0.461D-01. It= 3 PL= 0.279D-01 DiagD=F ESCF= 6.195828 Diff=-0.141D+02 RMSDP= 0.322D-01. It= 4 PL= 0.124D-01 DiagD=F ESCF= 1.510209 Diff=-0.469D+01 RMSDP= 0.610D-02. It= 5 PL= 0.244D-02 DiagD=F ESCF= 3.056992 Diff= 0.155D+01 RMSDP= 0.282D-02. It= 6 PL= 0.136D-02 DiagD=F ESCF= 3.014841 Diff=-0.422D-01 RMSDP= 0.282D-02. It= 7 PL= 0.525D-03 DiagD=F ESCF= 2.984031 Diff=-0.308D-01 RMSDP= 0.705D-03. It= 8 PL= 0.364D-03 DiagD=F ESCF= 2.992820 Diff= 0.879D-02 RMSDP= 0.425D-03. It= 9 PL= 0.203D-03 DiagD=F ESCF= 2.991968 Diff=-0.853D-03 RMSDP= 0.697D-03. It= 10 PL= 0.109D-03 DiagD=F ESCF= 2.990458 Diff=-0.151D-02 RMSDP= 0.933D-04. It= 11 PL= 0.414D-04 DiagD=F ESCF= 2.991279 Diff= 0.821D-03 RMSDP= 0.329D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 2.991274 Diff=-0.516D-05 RMSDP= 0.351D-04. It= 13 PL= 0.482D-05 DiagD=F ESCF= 2.991269 Diff=-0.448D-05 RMSDP= 0.113D-04. 4-point extrapolation. It= 14 PL= 0.341D-05 DiagD=F ESCF= 2.991270 Diff= 0.869D-06 RMSDP= 0.666D-05. It= 15 PL= 0.345D-05 DiagD=F ESCF= 2.991270 Diff=-0.364D-06 RMSDP= 0.227D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 2.991268 Diff=-0.142D-05 RMSDP= 0.321D-05. It= 17 PL= 0.398D-05 DiagD=F ESCF= 2.991270 Diff= 0.153D-05 RMSDP= 0.377D-05. It= 18 PL= 0.149D-05 DiagD=F ESCF= 2.991270 Diff=-0.618D-07 RMSDP= 0.422D-05. 3-point extrapolation. It= 19 PL= 0.574D-06 DiagD=F ESCF= 2.991270 Diff=-0.611D-07 RMSDP= 0.125D-05. It= 20 PL= 0.504D-06 DiagD=F ESCF= 2.991270 Diff= 0.198D-07 RMSDP= 0.562D-06. It= 21 PL= 0.265D-06 DiagD=F ESCF= 2.991270 Diff=-0.754D-08 RMSDP= 0.593D-06. It= 22 PL= 0.105D-06 DiagD=F ESCF= 2.991270 Diff=-0.124D-08 RMSDP= 0.164D-06. 4-point extrapolation. It= 23 PL= 0.481D-07 DiagD=F ESCF= 2.991270 Diff= 0.336D-09 RMSDP= 0.923D-07. Energy= 0.109929288920 NIter= 24. Dipole moment= -0.122055 0.013046 0.066167 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005370855 0.000525276 0.016214285 2 1 0.002300659 0.000268581 -0.004277688 3 6 0.009466533 0.006643034 -0.002858715 4 1 -0.006480029 -0.003393076 -0.004419187 5 6 -0.008474485 -0.016271201 0.010159071 6 1 -0.001268329 -0.000437015 -0.003972714 7 6 0.018707856 -0.020380496 0.017071727 8 1 -0.004495302 0.000903219 -0.002585782 9 1 -0.000701251 -0.000211220 -0.000566327 10 1 -0.000691221 0.000081843 -0.001904579 11 6 -0.010686652 0.012143293 -0.002445147 12 1 -0.000272704 0.001320885 0.000051246 13 1 -0.002145519 0.003726061 -0.003689520 14 6 -0.007919388 0.016461270 -0.020603739 15 1 0.001949618 -0.002203597 0.000375581 16 1 0.005339358 0.000823141 0.003451487 ------------------------------------------------------------------- Cartesian Forces: Max 0.020603739 RMS 0.008148534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023950218 RMS 0.006743320 Search for a local minimum. Step number 10 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 5 1 0.2376326E-01 0.2417542 0.9829510E-01 4 1 -0.5312786E-01 0.3433048 0.1547542 3 1 0.5091922E-02 0.4881286E-01 0.1043152 2 1 -0.1499910E-02 0.4440323E-01 0.3377930E-01 Update second derivatives using D2CorL and points 7 6 9 8 10 RFO step: Lambda= 1.33940320D-03. Quartic linear search produced a step of -0.02500. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.05307967 RMS(Int)= 0.00337825 Iteration 2 RMS(Cart)= 0.00733666 RMS(Int)= 0.00096955 Iteration 3 RMS(Cart)= 0.00003251 RMS(Int)= 0.00096931 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00096931 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10042 -0.00408 0.00008 -0.00452 -0.00444 2.09597 R2 2.67248 0.00664 -0.00078 0.01185 0.01107 2.68355 R3 2.55073 0.01482 0.00078 0.00515 0.00593 2.55666 R4 2.10989 -0.00854 0.00030 -0.01048 -0.01018 2.09971 R5 2.57533 -0.00203 -0.00058 0.00915 0.00857 2.58389 R6 2.08155 0.00467 -0.00034 0.00327 0.00292 2.08447 R7 2.07244 0.00157 -0.00030 0.00396 0.00366 2.07610 R8 4.15740 0.02239 0.00000 0.00000 0.00000 4.15740 R9 4.71159 -0.00461 0.00244 -0.04323 -0.04079 4.67081 R10 5.08378 -0.00918 -0.00040 -0.01175 -0.01215 5.07163 R11 2.08573 0.00559 -0.00055 0.00398 0.00343 2.08916 R12 2.07439 0.00085 -0.00029 0.00320 0.00291 2.07730 R13 4.15740 0.02395 0.00000 0.00000 0.00000 4.15740 R14 4.44122 -0.00173 0.00164 -0.00875 -0.00711 4.43411 R15 5.15036 -0.01328 0.00065 -0.03564 -0.03499 5.11537 R16 2.07470 0.00123 -0.00025 0.00241 0.00217 2.07686 R17 2.07538 0.00104 -0.00009 0.00077 0.00068 2.07606 R18 2.56491 -0.00415 -0.00016 0.00116 0.00099 2.56590 R19 2.07817 0.00077 -0.00013 -0.00020 -0.00033 2.07784 R20 2.09898 -0.00612 -0.00043 -0.00011 -0.00054 2.09845 A1 2.04649 -0.00178 -0.00049 0.00243 0.00178 2.04827 A2 2.06434 0.00228 -0.00108 0.01748 0.01625 2.08059 A3 2.16510 -0.00029 0.00099 -0.01502 -0.01419 2.15090 A4 2.03798 -0.00142 0.00007 -0.00206 -0.00199 2.03599 A5 2.14119 0.00463 0.00100 -0.01078 -0.00978 2.13141 A6 2.08647 -0.00204 -0.00104 0.01375 0.01271 2.09918 A7 2.07063 0.00234 -0.00058 0.01050 0.00958 2.08020 A8 2.14817 -0.00058 -0.00008 0.00285 0.00242 2.15059 A9 2.02833 -0.00219 0.00017 -0.00024 -0.00043 2.02790 A10 2.06842 -0.00090 -0.00053 0.00986 0.00898 2.07740 A11 2.13664 -0.00081 -0.00009 0.00536 0.00491 2.14155 A12 2.02095 -0.00101 0.00048 0.00051 0.00061 2.02157 A13 2.01945 0.00041 -0.00024 -0.01152 -0.01572 2.00374 A14 2.13011 -0.00232 -0.00048 -0.00378 -0.00798 2.12213 A15 2.11745 -0.00085 -0.00023 -0.01194 -0.01589 2.10157 A16 2.13304 -0.00321 0.00011 0.00265 0.00248 2.13552 A17 2.10036 0.00352 0.00012 0.00734 0.00719 2.10755 A18 1.99587 0.00245 0.00037 0.00091 0.00100 1.99687 D1 -0.03709 0.00100 0.00115 -0.00502 -0.00387 -0.04096 D2 -2.97734 -0.00534 0.00105 -0.01182 -0.01072 -2.98806 D3 2.97281 0.00301 -0.00241 0.04059 0.03812 3.01093 D4 0.02147 -0.00442 -0.00119 -0.00014 -0.00119 0.02028 D5 -2.82378 -0.00235 0.00050 -0.05276 -0.05234 -2.87612 D6 -2.98719 -0.00616 0.00232 -0.04510 -0.04285 -3.03004 D7 2.98215 0.00965 0.00007 -0.04128 -0.04126 2.94089 D8 -0.53143 0.00094 -0.00027 0.00816 0.00798 -0.52345 D9 0.04728 0.00304 -0.00015 -0.04641 -0.04661 0.00067 D10 0.00518 -0.00700 -0.00144 -0.01843 -0.01878 -0.01360 D11 2.78028 0.00260 0.00093 0.01752 0.01853 2.79881 D12 -2.93587 0.00988 0.00266 0.15000 0.15150 -2.78437 Item Value Threshold Converged? Maximum Force 0.014816 0.000450 NO RMS Force 0.004997 0.000300 NO Maximum Displacement 0.221625 0.001800 NO RMS Displacement 0.055727 0.001200 NO Predicted change in Energy=-2.448716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127654 0.234650 -0.226090 2 1 0 -0.173367 0.603611 0.818884 3 6 0 1.142291 0.230074 -0.861566 4 1 0 1.994420 0.636174 -0.275435 5 6 0 -1.276643 -0.089156 -0.862786 6 1 0 -2.237628 0.038542 -0.336545 7 6 0 1.286953 -0.034670 -2.195206 8 1 0 2.262021 0.160708 -2.678197 9 1 0 0.602638 -0.694356 -2.747382 10 1 0 -1.305777 -0.678946 -1.789219 11 6 0 -0.049980 1.542856 -2.946221 12 1 0 0.797602 2.201567 -2.710489 13 1 0 -0.022528 1.097851 -3.950284 14 6 0 -1.217654 1.611881 -2.256699 15 1 0 -1.369656 2.315761 -1.425765 16 1 0 -2.154882 1.197180 -2.684166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109141 0.000000 3 C 1.420074 2.166656 0.000000 4 H 2.160290 2.428558 1.111121 0.000000 5 C 1.352925 2.127242 2.439908 3.401608 0.000000 6 H 2.121945 2.432179 3.425811 4.274474 1.103054 7 C 2.439480 3.409498 1.367337 2.153151 2.889695 8 H 3.424740 4.284491 2.135125 2.463929 3.985009 9 H 2.784473 3.873649 2.168432 3.133351 2.729408 10 H 2.160093 3.119216 2.771262 3.861655 1.098626 11 C 3.019362 3.882451 2.736913 3.483495 2.916996 12 H 3.301076 3.994086 2.724722 3.132462 3.600544 13 H 3.824367 4.797081 3.413212 4.217313 3.537574 14 C 2.684816 3.400934 3.070036 3.898054 2.200000 15 H 2.704221 3.066107 3.313349 3.932083 2.471684 16 H 3.328400 4.068179 3.889538 4.830467 2.396536 6 7 8 9 10 6 H 0.000000 7 C 3.985304 0.000000 8 H 5.073964 1.105537 0.000000 9 H 3.796892 1.099259 1.868013 0.000000 10 H 1.869064 2.702251 3.771536 2.135500 0.000000 11 C 3.722791 2.200000 2.706939 2.338923 2.802157 12 H 4.418927 2.346430 2.512105 2.902712 3.683789 13 H 4.368971 2.465287 2.777697 2.247177 3.077976 14 C 2.683791 2.997993 3.793640 2.978751 2.339699 15 H 2.669363 3.629619 4.404761 3.833721 3.017358 16 H 2.619277 3.688192 4.536887 3.344520 2.245386 11 12 13 14 15 11 C 0.000000 12 H 1.099029 0.000000 13 H 1.098601 1.851457 0.000000 14 C 1.357817 2.148235 2.135599 0.000000 15 H 2.156552 2.522016 3.109864 1.099547 0.000000 16 H 2.149134 3.118757 2.481906 1.110450 1.857788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986442 0.994704 -0.287277 2 1 0 1.413479 1.661732 -1.063748 3 6 0 1.389083 -0.366996 -0.303442 4 1 0 2.075045 -0.674261 -1.121754 5 6 0 0.044878 1.479646 0.554564 6 1 0 -0.293389 2.523234 0.439552 7 6 0 0.796006 -1.309960 0.489458 8 1 0 1.010103 -2.378560 0.303800 9 1 0 0.359898 -1.072256 1.470110 10 1 0 -0.247428 0.975004 1.485625 11 6 0 -1.269300 -1.010719 -0.206937 12 1 0 -0.924405 -1.576573 -1.083705 13 1 0 -1.645225 -1.627375 0.620916 14 6 0 -1.607300 0.301394 -0.295159 15 1 0 -1.541873 0.863833 -1.237701 16 1 0 -2.245056 0.776810 0.479662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2800595 3.8185734 2.4150427 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 124.5558912777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 9.922338 Diff= 0.559D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.626418 Diff=-0.630D+01 RMSDP= 0.790D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.067543 Diff=-0.559D+00 RMSDP= 0.440D-02. It= 4 PL= 0.170D-02 DiagD=F ESCF= 2.947893 Diff=-0.120D+00 RMSDP= 0.873D-03. It= 5 PL= 0.696D-03 DiagD=F ESCF= 2.972366 Diff= 0.245D-01 RMSDP= 0.457D-03. It= 6 PL= 0.339D-03 DiagD=F ESCF= 2.971034 Diff=-0.133D-02 RMSDP= 0.466D-03. It= 7 PL= 0.102D-03 DiagD=F ESCF= 2.970094 Diff=-0.939D-03 RMSDP= 0.535D-04. It= 8 PL= 0.599D-04 DiagD=F ESCF= 2.970490 Diff= 0.396D-03 RMSDP= 0.362D-04. 3-point extrapolation. It= 9 PL= 0.385D-04 DiagD=F ESCF= 2.970483 Diff=-0.669D-05 RMSDP= 0.627D-04. It= 10 PL= 0.146D-03 DiagD=F ESCF= 2.970475 Diff=-0.848D-05 RMSDP= 0.515D-04. It= 11 PL= 0.556D-04 DiagD=F ESCF= 2.970489 Diff= 0.144D-04 RMSDP= 0.351D-04. It= 12 PL= 0.356D-04 DiagD=F ESCF= 2.970483 Diff=-0.617D-05 RMSDP= 0.633D-04. It= 13 PL= 0.299D-05 DiagD=F ESCF= 2.970470 Diff=-0.126D-04 RMSDP= 0.522D-05. It= 14 PL= 0.173D-05 DiagD=F ESCF= 2.970478 Diff= 0.718D-05 RMSDP= 0.356D-05. 3-point extrapolation. It= 15 PL= 0.133D-05 DiagD=F ESCF= 2.970477 Diff=-0.621D-07 RMSDP= 0.702D-05. It= 16 PL= 0.525D-05 DiagD=F ESCF= 2.970477 Diff=-0.531D-07 RMSDP= 0.462D-05. It= 17 PL= 0.180D-05 DiagD=F ESCF= 2.970477 Diff= 0.954D-07 RMSDP= 0.325D-05. It= 18 PL= 0.128D-05 DiagD=F ESCF= 2.970477 Diff=-0.518D-07 RMSDP= 0.696D-05. It= 19 PL= 0.281D-06 DiagD=F ESCF= 2.970477 Diff=-0.143D-06 RMSDP= 0.218D-06. It= 20 PL= 0.133D-06 DiagD=F ESCF= 2.970477 Diff= 0.936D-07 RMSDP= 0.141D-06. It= 21 PL= 0.819D-07 DiagD=F ESCF= 2.970477 Diff=-0.956D-10 RMSDP= 0.223D-06. It= 22 PL= 0.290D-07 DiagD=F ESCF= 2.970477 Diff=-0.166D-09 RMSDP= 0.307D-07. Energy= 0.109165171559 NIter= 23. Dipole moment= -0.148953 -0.024305 0.058140 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007155626 -0.005586663 0.011133215 2 1 0.001406465 0.000358514 -0.003984455 3 6 0.002694580 0.004550097 -0.006763722 4 1 -0.004070062 -0.002103666 -0.003858464 5 6 -0.007179704 -0.011822735 0.010828039 6 1 0.000560859 -0.000654167 -0.004025730 7 6 0.015291096 -0.014395801 0.017683702 8 1 -0.005159163 -0.000911812 -0.000535331 9 1 -0.000004262 0.001397899 -0.000222864 10 1 -0.000696162 -0.001548867 0.000868871 11 6 -0.012712738 0.021459671 -0.009472120 12 1 0.000066336 0.000288113 0.000996154 13 1 0.001558243 -0.003395417 0.000575162 14 6 -0.006290211 0.013256484 -0.016974368 15 1 0.001955399 -0.002594347 0.000847043 16 1 0.005423698 0.001702697 0.002904869 ------------------------------------------------------------------- Cartesian Forces: Max 0.021459671 RMS 0.007540556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025999229 RMS 0.006315010 Search for a local minimum. Step number 11 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3368623E-02 0.9167477E-02 0.3674536 Update second derivatives using D2CorL and points 10 11 Trust test= 3.12D-01 RLast= 1.97D-01 DXMaxT set to 1.50D-01 RFO step: Lambda= 6.96122485D-04. Quartic linear search produced a step of -0.31214. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.502 Iteration 1 RMS(Cart)= 0.06483244 RMS(Int)= 0.00186637 Iteration 2 RMS(Cart)= 0.00389600 RMS(Int)= 0.00044267 Iteration 3 RMS(Cart)= 0.00007608 RMS(Int)= 0.00044260 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044260 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09597 -0.00369 0.00139 -0.00836 -0.00698 2.08900 R2 2.68355 -0.00345 -0.00345 0.00913 0.00567 2.68922 R3 2.55666 0.00719 -0.00185 0.01892 0.01707 2.57373 R4 2.09971 -0.00593 0.00318 -0.01631 -0.01313 2.08658 R5 2.58389 -0.01102 -0.00267 -0.00090 -0.00357 2.58032 R6 2.08447 -0.00565 -0.00091 0.00036 -0.00055 2.08392 R7 2.07610 0.00012 -0.00114 0.00312 0.00198 2.07808 R8 4.15740 0.01852 0.00000 0.00000 0.00000 4.15740 R9 4.67081 -0.00244 0.01273 -0.09634 -0.08361 4.58720 R10 5.07163 0.00523 0.00379 -0.03128 -0.02748 5.04415 R11 2.08916 -0.00636 -0.00107 -0.00085 -0.00192 2.08724 R12 2.07730 -0.00072 -0.00091 0.00171 0.00080 2.07810 R13 4.15740 0.02600 0.00000 0.00000 0.00000 4.15740 R14 4.43411 0.00347 0.00222 0.02253 0.02475 4.45886 R15 5.11537 0.00303 0.01092 -0.06052 -0.04960 5.06578 R16 2.07686 -0.00082 -0.00068 0.00140 0.00072 2.07759 R17 2.07606 0.00089 -0.00021 0.00095 0.00074 2.07680 R18 2.56590 0.00198 -0.00031 0.00166 0.00135 2.56726 R19 2.07784 -0.00018 0.00010 -0.00074 -0.00064 2.07720 R20 2.09845 -0.00633 0.00017 -0.00798 -0.00781 2.09064 A1 2.04827 0.00296 -0.00056 -0.00128 -0.00315 2.04511 A2 2.08059 0.00643 -0.00507 0.01913 0.01267 2.09326 A3 2.15090 -0.01005 0.00443 -0.02443 -0.02134 2.12956 A4 2.03599 0.00441 0.00062 0.00615 0.00609 2.04208 A5 2.13141 -0.00794 0.00305 -0.01103 -0.00865 2.12275 A6 2.09918 0.00325 -0.00397 0.01681 0.01216 2.11134 A7 2.08020 0.00535 -0.00299 0.01147 0.00818 2.08838 A8 2.15059 -0.00219 -0.00076 -0.00762 -0.00868 2.14191 A9 2.02790 -0.00350 0.00014 -0.01195 -0.01213 2.01577 A10 2.07740 0.00505 -0.00280 0.01728 0.01387 2.09128 A11 2.14155 -0.00117 -0.00153 0.00541 0.00327 2.14482 A12 2.02157 -0.00211 -0.00019 0.00057 -0.00025 2.02132 A13 2.00374 0.00024 0.00491 -0.00044 0.00510 2.00884 A14 2.12213 0.00113 0.00249 0.00464 0.00774 2.12986 A15 2.10157 0.00208 0.00496 -0.00017 0.00540 2.10696 A16 2.13552 -0.00270 -0.00077 -0.00861 -0.00934 2.12618 A17 2.10755 0.00100 -0.00224 0.00704 0.00483 2.11238 A18 1.99687 0.00071 -0.00031 0.00050 0.00024 1.99711 D1 -0.04096 0.00242 0.00121 0.05632 0.05718 0.01622 D2 -2.98806 0.00360 0.00335 -0.01475 -0.01145 -2.99951 D3 3.01093 -0.00595 -0.01190 -0.02865 -0.04015 2.97078 D4 0.02028 0.00037 0.00037 0.00101 0.00128 0.02156 D5 -2.87612 0.00246 0.01634 0.04239 0.05865 -2.81747 D6 -3.03004 0.00907 0.01338 0.08852 0.10206 -2.92798 D7 2.94089 -0.00364 0.01288 0.06432 0.07710 3.01800 D8 -0.52345 0.00255 -0.00249 0.15000 0.14763 -0.37581 D9 0.00067 -0.00248 0.01455 -0.00796 0.00655 0.00722 D10 -0.01360 0.00479 0.00586 0.05726 0.06298 0.04938 D11 2.79881 0.00126 -0.00578 0.05347 0.04767 2.84648 D12 -2.78437 -0.00631 -0.04729 0.04447 -0.00267 -2.78704 Item Value Threshold Converged? Maximum Force 0.011020 0.000450 NO RMS Force 0.004507 0.000300 NO Maximum Displacement 0.176861 0.001800 NO RMS Displacement 0.065549 0.001200 NO Predicted change in Energy=-2.084400D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114169 0.191408 -0.178377 2 1 0 -0.146540 0.551668 0.866220 3 6 0 1.141147 0.246791 -0.846404 4 1 0 1.999891 0.631607 -0.268761 5 6 0 -1.273416 -0.077158 -0.840912 6 1 0 -2.240465 0.086279 -0.336740 7 6 0 1.254234 -0.018256 -2.181097 8 1 0 2.218448 0.146490 -2.694047 9 1 0 0.509047 -0.603833 -2.738854 10 1 0 -1.310462 -0.702905 -1.744434 11 6 0 -0.030689 1.575390 -2.986866 12 1 0 0.807592 2.234955 -2.720471 13 1 0 0.022145 1.137840 -3.993616 14 6 0 -1.197287 1.575824 -2.290690 15 1 0 -1.373860 2.268913 -1.456000 16 1 0 -2.115462 1.128714 -2.716119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105449 0.000000 3 C 1.423076 2.164294 0.000000 4 H 2.161294 2.429349 1.104172 0.000000 5 C 1.361960 2.139993 2.436204 3.397682 0.000000 6 H 2.134776 2.459313 3.423569 4.275818 1.102763 7 C 2.434620 3.401930 1.365447 2.152988 2.861570 8 H 3.430994 4.293349 2.141127 2.482966 3.959450 9 H 2.752608 3.842075 2.168982 3.138517 2.656454 10 H 2.164128 3.121567 2.778268 3.862249 1.099674 11 C 3.132090 3.988446 2.778480 3.521659 2.980001 12 H 3.389391 4.075314 2.752487 3.162782 3.634447 13 H 3.933238 4.897965 3.457033 4.247623 3.618596 14 C 2.748021 3.481242 3.052960 3.898935 2.200000 15 H 2.745026 3.138144 3.284180 3.933510 2.427441 16 H 3.365093 4.128291 3.857347 4.813814 2.383184 6 7 8 9 10 6 H 0.000000 7 C 3.952911 0.000000 8 H 5.044049 1.104521 0.000000 9 H 3.715673 1.099681 1.867363 0.000000 10 H 1.862611 2.690184 3.751859 2.075886 0.000000 11 C 3.758156 2.200000 2.680693 2.258725 2.893455 12 H 4.426018 2.359529 2.520496 2.854503 3.750976 13 H 4.426955 2.477868 2.737773 2.201119 3.197343 14 C 2.669248 2.926271 3.724640 2.804164 2.346020 15 H 2.601469 3.558621 4.352254 3.666568 2.986455 16 H 2.600719 3.599534 4.443875 3.144882 2.224191 11 12 13 14 15 11 C 0.000000 12 H 1.099412 0.000000 13 H 1.098993 1.855124 0.000000 14 C 1.358534 2.153766 2.139814 0.000000 15 H 2.151426 2.521661 3.109284 1.099208 0.000000 16 H 2.149209 3.125385 2.490270 1.106318 1.854164 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 -1.364405 -0.519784 -0.268807 2 1 0 -2.036663 -0.935126 -1.041838 3 6 0 -1.133829 0.884258 -0.294239 4 1 0 -1.655705 1.463927 -1.075791 5 6 0 -0.631964 -1.357665 0.516319 6 1 0 -0.698757 -2.447536 0.362030 7 6 0 -0.197840 1.470772 0.508487 8 1 0 0.039748 2.542114 0.383001 9 1 0 0.176712 1.001979 1.430030 10 1 0 -0.188348 -1.041135 1.471461 11 6 0 1.610930 0.457815 -0.227902 12 1 0 1.487204 1.111026 -1.103525 13 1 0 2.208041 0.883560 0.590624 14 6 0 1.360358 -0.876274 -0.283002 15 1 0 1.065822 -1.372516 -1.218550 16 1 0 1.742453 -1.561023 0.497423 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3468819 3.7398879 2.3864368 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 124.4172196943 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= 0.738D+00 DiagD=T ESCF= 107.126818 Diff= 0.103D+03 RMSDP= 0.243D+00. It= 2 PL= 0.846D-01 DiagD=T ESCF= 21.280679 Diff=-0.858D+02 RMSDP= 0.474D-01. It= 3 PL= 0.505D-01 DiagD=F ESCF= 6.517337 Diff=-0.148D+02 RMSDP= 0.421D-01. It= 4 PL= 0.196D-01 DiagD=F ESCF= -0.611183 Diff=-0.713D+01 RMSDP= 0.704D-02. It= 5 PL= 0.104D-01 DiagD=F ESCF= 3.023044 Diff= 0.363D+01 RMSDP= 0.319D-02. It= 6 PL= 0.241D-02 DiagD=F ESCF= 2.971149 Diff=-0.519D-01 RMSDP= 0.167D-02. It= 7 PL= 0.132D-02 DiagD=F ESCF= 2.958605 Diff=-0.125D-01 RMSDP= 0.769D-03. It= 8 PL= 0.668D-03 DiagD=F ESCF= 2.957628 Diff=-0.978D-03 RMSDP= 0.493D-03. 3-point extrapolation. It= 9 PL= 0.408D-03 DiagD=F ESCF= 2.956522 Diff=-0.111D-02 RMSDP= 0.844D-03. It= 10 PL= 0.153D-02 DiagD=F ESCF= 2.954672 Diff=-0.185D-02 RMSDP= 0.594D-03. It= 11 PL= 0.508D-03 DiagD=F ESCF= 2.957880 Diff= 0.321D-02 RMSDP= 0.532D-03. It= 12 PL= 0.420D-03 DiagD=F ESCF= 2.956640 Diff=-0.124D-02 RMSDP= 0.713D-03. It= 13 PL= 0.111D-03 DiagD=F ESCF= 2.955005 Diff=-0.164D-02 RMSDP= 0.159D-03. It= 14 PL= 0.133D-03 DiagD=F ESCF= 2.955663 Diff= 0.658D-03 RMSDP= 0.711D-04. It= 15 PL= 0.442D-04 DiagD=F ESCF= 2.955639 Diff=-0.236D-04 RMSDP= 0.741D-04. It= 16 PL= 0.199D-04 DiagD=F ESCF= 2.955619 Diff=-0.201D-04 RMSDP= 0.255D-04. 4-point extrapolation. It= 17 PL= 0.139D-04 DiagD=F ESCF= 2.955623 Diff= 0.326D-05 RMSDP= 0.147D-04. It= 18 PL= 0.119D-04 DiagD=F ESCF= 2.955621 Diff=-0.170D-05 RMSDP= 0.430D-04. It= 19 PL= 0.685D-05 DiagD=F ESCF= 2.955616 Diff=-0.517D-05 RMSDP= 0.478D-05. It= 20 PL= 0.902D-05 DiagD=F ESCF= 2.955621 Diff= 0.543D-05 RMSDP= 0.679D-05. It= 21 PL= 0.320D-05 DiagD=F ESCF= 2.955621 Diff=-0.194D-06 RMSDP= 0.614D-05. 3-point extrapolation. It= 22 PL= 0.118D-05 DiagD=F ESCF= 2.955621 Diff=-0.137D-06 RMSDP= 0.252D-05. It= 23 PL= 0.175D-05 DiagD=F ESCF= 2.955621 Diff=-0.541D-08 RMSDP= 0.109D-05. It= 24 PL= 0.775D-06 DiagD=F ESCF= 2.955621 Diff=-0.407D-08 RMSDP= 0.895D-06. It= 25 PL= 0.185D-06 DiagD=F ESCF= 2.955621 Diff=-0.294D-08 RMSDP= 0.290D-06. 4-point extrapolation. It= 26 PL= 0.147D-06 DiagD=F ESCF= 2.955621 Diff= 0.581D-09 RMSDP= 0.167D-06. It= 27 PL= 0.152D-06 DiagD=F ESCF= 2.955621 Diff=-0.224D-09 RMSDP= 0.445D-06. It= 28 PL= 0.607D-07 DiagD=F ESCF= 2.955621 Diff=-0.567D-09 RMSDP= 0.492D-07. Energy= 0.108619189188 NIter= 29. Dipole moment= 0.164279 -0.034177 0.045912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001057593 0.004209464 -0.002162983 2 1 0.000277824 -0.000265103 -0.002080517 3 6 -0.000700444 -0.006072071 -0.005573221 4 1 -0.001074162 -0.000526687 -0.002064997 5 6 0.000595710 -0.015133990 0.017669269 6 1 0.001346393 -0.001136680 -0.002511268 7 6 0.015411805 -0.010882053 0.013876651 8 1 -0.004615701 -0.000419166 0.000268445 9 1 0.002580691 -0.003394389 0.001211099 10 1 -0.000263161 0.000883579 0.000049425 11 6 -0.013740976 0.017680941 -0.004451903 12 1 -0.001080566 0.000812424 0.000126965 13 1 0.001476089 -0.002213783 0.000606085 14 6 -0.004408554 0.017072809 -0.017332633 15 1 0.001782744 -0.001867148 0.001349983 16 1 0.003469900 0.001251852 0.001019601 ------------------------------------------------------------------- Cartesian Forces: Max 0.017680941 RMS 0.007083850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.038048128 RMS 0.014768922 Search for a local minimum. Step number 12 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3059348E-02 0.2751368E-01 0.1111937 Update second derivatives using D2CorL and points 11 12 Trust test= 2.62D-01 RLast= 2.57D-01 DXMaxT set to 1.50D-01 RFO step: Lambda= 7.63726039D-04. Quartic linear search produced a step of -0.38026. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.10926999 RMS(Int)= 0.00758654 Iteration 2 RMS(Cart)= 0.02347291 RMS(Int)= 0.00128040 Iteration 3 RMS(Cart)= 0.00034402 RMS(Int)= 0.00126624 Iteration 4 RMS(Cart)= 0.00001078 RMS(Int)= 0.00126624 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00126624 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08900 -0.00206 0.00265 -0.01190 -0.00925 2.07974 R2 2.68922 0.01172 -0.00216 0.00231 0.00015 2.68938 R3 2.57373 0.00547 -0.00649 0.03846 0.03197 2.60570 R4 2.08658 -0.00210 0.00499 -0.01794 -0.01295 2.07363 R5 2.58032 -0.00338 0.00136 -0.01898 -0.01762 2.56270 R6 2.08392 0.02013 0.00021 -0.00618 -0.00597 2.07795 R7 2.07808 -0.00053 -0.00075 -0.00130 -0.00206 2.07603 R8 4.15740 0.02355 0.00000 0.00000 0.00000 4.15740 R9 4.58720 -0.00232 0.03179 -0.10037 -0.06858 4.51862 R10 5.04415 -0.03805 0.01045 -0.04446 -0.03401 5.01013 R11 2.08724 0.01113 0.00073 -0.01358 -0.01285 2.07439 R12 2.07810 -0.00056 -0.00030 -0.00303 -0.00333 2.07476 R13 4.15740 0.02222 0.00000 0.00000 0.00000 4.15740 R14 4.45886 0.00312 -0.00941 0.06566 0.05625 4.51511 R15 5.06578 -0.02549 0.01886 -0.06418 -0.04532 5.02046 R16 2.07759 -0.00147 -0.00028 -0.00338 -0.00366 2.07393 R17 2.07680 0.00040 -0.00028 -0.00069 -0.00098 2.07582 R18 2.56726 -0.01537 -0.00051 0.00245 0.00194 2.56919 R19 2.07720 0.00055 0.00024 -0.00359 -0.00335 2.07385 R20 2.09064 -0.00378 0.00297 -0.01765 -0.01468 2.07595 A1 2.04511 -0.01500 0.00120 -0.00942 -0.00859 2.03653 A2 2.09326 -0.01901 -0.00482 0.01246 0.00726 2.10052 A3 2.12956 0.03647 0.00812 -0.02210 -0.01435 2.11521 A4 2.04208 -0.01398 -0.00232 0.00480 0.00268 2.04476 A5 2.12275 0.03357 0.00329 -0.00765 -0.00415 2.11861 A6 2.11134 -0.01733 -0.00462 0.00524 0.00087 2.11221 A7 2.08838 -0.01218 -0.00311 0.02105 0.01756 2.10594 A8 2.14191 0.00385 0.00330 -0.00285 0.00007 2.14198 A9 2.01577 0.00321 0.00461 -0.00813 -0.00391 2.01186 A10 2.09128 -0.00948 -0.00528 -0.00140 -0.01100 2.08027 A11 2.14482 0.00110 -0.00124 -0.01440 -0.01995 2.12487 A12 2.02132 0.00116 0.00009 -0.01757 -0.02220 1.99912 A13 2.00884 0.00011 -0.00194 0.01493 0.01077 2.01960 A14 2.12986 -0.00007 -0.00294 0.01024 0.00510 2.13496 A15 2.10696 0.00193 -0.00205 0.01422 0.00997 2.11693 A16 2.12618 -0.00214 0.00355 -0.01310 -0.00958 2.11661 A17 2.11238 -0.00010 -0.00184 0.00488 0.00301 2.11540 A18 1.99711 0.00121 -0.00009 0.00418 0.00407 2.00117 D1 0.01622 -0.00221 -0.02174 0.05312 0.03093 0.04716 D2 -2.99951 -0.02099 0.00435 0.03133 0.03606 -2.96345 D3 2.97078 0.01040 0.01527 -0.06117 -0.04584 2.92495 D4 0.02156 -0.02025 -0.00049 -0.05258 -0.05297 -0.03141 D5 -2.81747 -0.00037 -0.02230 -0.09142 -0.11379 -2.93127 D6 -2.92798 -0.03384 -0.03881 0.06719 0.02835 -2.89962 D7 3.01800 0.02671 -0.02932 0.05319 0.02257 3.04057 D8 -0.37581 -0.00791 -0.05614 -0.10979 -0.16429 -0.54011 D9 0.00722 0.00676 -0.00249 0.03062 0.02779 0.03501 D10 0.04938 0.00332 -0.02395 0.00876 -0.01490 0.03449 D11 2.84648 -0.00006 -0.01813 -0.00461 -0.02273 2.82375 D12 -2.78704 -0.00453 0.00101 -0.15000 -0.14929 -2.93633 Item Value Threshold Converged? Maximum Force 0.038048 0.000450 NO RMS Force 0.014331 0.000300 NO Maximum Displacement 0.453583 0.001800 NO RMS Displacement 0.128101 0.001200 NO Predicted change in Energy=-2.615340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123020 0.218298 -0.217084 2 1 0 -0.155518 0.684878 0.779141 3 6 0 1.113606 0.292504 -0.917533 4 1 0 1.955674 0.767164 -0.398179 5 6 0 -1.291317 -0.123341 -0.864901 6 1 0 -2.266971 0.038149 -0.384118 7 6 0 1.208648 -0.063878 -2.222532 8 1 0 2.155554 0.097284 -2.753935 9 1 0 0.569264 -0.843859 -2.656399 10 1 0 -1.309586 -0.758000 -1.761431 11 6 0 -0.005926 1.633166 -2.918844 12 1 0 0.832275 2.265341 -2.599104 13 1 0 0.103307 1.159016 -3.903679 14 6 0 -1.183637 1.589796 -2.240970 15 1 0 -1.355053 2.215939 -1.356139 16 1 0 -2.097144 1.201268 -2.711459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100553 0.000000 3 C 1.423158 2.154840 0.000000 4 H 2.157549 2.418674 1.097318 0.000000 5 C 1.378877 2.155489 2.441179 3.399085 0.000000 6 H 2.157980 2.495929 3.431841 4.285136 1.099605 7 C 2.423795 3.381069 1.356121 2.139379 2.845439 8 H 3.412061 4.262505 2.120411 2.457291 3.936756 9 H 2.749126 3.829528 2.147391 3.101143 2.681487 10 H 2.178555 3.141381 2.772650 3.853116 1.098586 11 C 3.052060 3.820566 2.656309 3.309318 2.992696 12 H 3.282833 3.858256 2.607473 2.889745 3.636331 13 H 3.811451 4.713874 3.269346 3.984136 3.581004 14 C 2.664964 3.316169 2.951573 3.732007 2.200000 15 H 2.608816 2.888330 3.160104 3.738656 2.391152 16 H 3.329459 4.027512 3.788527 4.686687 2.411166 6 7 8 9 10 6 H 0.000000 7 C 3.933205 0.000000 8 H 5.017794 1.097722 0.000000 9 H 3.739710 1.097918 1.847046 0.000000 10 H 1.856726 2.652531 3.704561 2.082887 0.000000 11 C 3.752498 2.200000 2.656713 2.556438 2.959191 12 H 4.412694 2.389294 2.544702 3.120830 3.798665 13 H 4.388835 2.354465 2.580872 2.405064 3.203193 14 C 2.651249 2.908265 3.693362 3.027858 2.399577 15 H 2.553270 3.538470 4.332078 3.841359 3.001774 16 H 2.607336 3.573220 4.393862 3.360849 2.315499 11 12 13 14 15 11 C 0.000000 12 H 1.097478 0.000000 13 H 1.098477 1.859373 0.000000 14 C 1.359558 2.156043 2.146252 0.000000 15 H 2.145185 2.516308 3.119914 1.097436 0.000000 16 H 2.145399 3.118713 2.503030 1.098548 1.848553 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 -1.397604 -0.182580 -0.330312 2 1 0 -2.020318 -0.450659 -1.197249 3 6 0 -0.796713 1.107359 -0.349482 4 1 0 -1.032838 1.757247 -1.201537 5 6 0 -0.972759 -1.155300 0.549815 6 1 0 -1.273785 -2.204196 0.414415 7 6 0 0.145915 1.460996 0.559065 8 1 0 0.654439 2.428150 0.454140 9 1 0 0.147482 1.053179 1.578431 10 1 0 -0.519219 -0.919322 1.522188 11 6 0 1.643312 0.062902 -0.242892 12 1 0 1.659017 0.708705 -1.130107 13 1 0 2.249850 0.405199 0.606576 14 6 0 1.075519 -1.172376 -0.252845 15 1 0 0.634024 -1.589083 -1.167068 16 1 0 1.315331 -1.915223 0.520120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2591719 3.8818061 2.4910613 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 125.1025799093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 10.581823 Diff= 0.625D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.845330 Diff=-0.674D+01 RMSDP= 0.890D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.175236 Diff=-0.670D+00 RMSDP= 0.535D-02. It= 4 PL= 0.227D-02 DiagD=F ESCF= 3.007135 Diff=-0.168D+00 RMSDP= 0.115D-02. It= 5 PL= 0.101D-02 DiagD=F ESCF= 3.039403 Diff= 0.323D-01 RMSDP= 0.602D-03. 3-point extrapolation. It= 6 PL= 0.500D-03 DiagD=F ESCF= 3.037087 Diff=-0.232D-02 RMSDP= 0.646D-03. It= 7 PL= 0.857D-02 DiagD=F ESCF= 2.895620 Diff=-0.141D+00 RMSDP= 0.415D-02. It= 8 PL= 0.347D-02 DiagD=F ESCF= 3.080342 Diff= 0.185D+00 RMSDP= 0.222D-02. It= 9 PL= 0.212D-02 DiagD=F ESCF= 3.049139 Diff=-0.312D-01 RMSDP= 0.255D-02. It= 10 PL= 0.364D-03 DiagD=F ESCF= 3.022322 Diff=-0.268D-01 RMSDP= 0.146D-03. It= 11 PL= 0.205D-03 DiagD=F ESCF= 3.036246 Diff= 0.139D-01 RMSDP= 0.990D-04. It= 12 PL= 0.130D-03 DiagD=F ESCF= 3.036196 Diff=-0.498D-04 RMSDP= 0.159D-03. It= 13 PL= 0.215D-04 DiagD=F ESCF= 3.036113 Diff=-0.828D-04 RMSDP= 0.200D-04. It= 14 PL= 0.134D-04 DiagD=F ESCF= 3.036154 Diff= 0.412D-04 RMSDP= 0.138D-04. 3-point extrapolation. It= 15 PL= 0.903D-05 DiagD=F ESCF= 3.036153 Diff=-0.936D-06 RMSDP= 0.248D-04. It= 16 PL= 0.333D-04 DiagD=F ESCF= 3.036152 Diff=-0.110D-05 RMSDP= 0.189D-04. It= 17 PL= 0.126D-04 DiagD=F ESCF= 3.036154 Diff= 0.192D-05 RMSDP= 0.134D-04. It= 18 PL= 0.828D-05 DiagD=F ESCF= 3.036153 Diff=-0.873D-06 RMSDP= 0.269D-04. It= 19 PL= 0.157D-05 DiagD=F ESCF= 3.036151 Diff=-0.218D-05 RMSDP= 0.163D-05. 4-point extrapolation. It= 20 PL= 0.846D-06 DiagD=F ESCF= 3.036152 Diff= 0.132D-05 RMSDP= 0.110D-05. It= 21 PL= 0.538D-06 DiagD=F ESCF= 3.036153 Diff= 0.543D-07 RMSDP= 0.204D-05. It= 22 PL= 0.806D-07 DiagD=F ESCF= 3.036152 Diff=-0.730D-07 RMSDP= 0.182D-06. It= 23 PL= 0.651D-07 DiagD=F ESCF= 3.036152 Diff= 0.720D-08 RMSDP= 0.124D-06. 3-point extrapolation. It= 24 PL= 0.414D-07 DiagD=F ESCF= 3.036152 Diff=-0.749D-10 RMSDP= 0.213D-06. It= 25 PL= 0.158D-06 DiagD=F ESCF= 3.036152 Diff=-0.910D-10 RMSDP= 0.173D-06. It= 26 PL= 0.573D-07 DiagD=F ESCF= 3.036152 Diff= 0.169D-09 RMSDP= 0.123D-06. It= 27 PL= 0.424D-07 DiagD=F ESCF= 3.036152 Diff=-0.847D-10 RMSDP= 0.228D-06. It= 28 PL= 0.458D-07 DiagD=F ESCF= 3.036152 Diff=-0.153D-09 RMSDP= 0.222D-07. Energy= 0.111578732418 NIter= 29. Dipole moment= 0.101342 -0.036482 0.087614 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016641616 0.000348578 -0.012799018 2 1 -0.001038043 -0.002689935 0.001592441 3 6 -0.006170977 -0.007263468 0.010539965 4 1 0.002035526 0.002845237 0.000608110 5 6 0.018013308 -0.006816771 0.022976862 6 1 0.001467343 -0.001370878 0.000135865 7 6 0.021582472 -0.021013320 0.006753152 8 1 -0.000245427 0.002270063 -0.004059494 9 1 -0.005287054 0.006049747 -0.004552639 10 1 0.000292106 0.000483030 0.000434605 11 6 -0.010827389 0.002488319 -0.002424795 12 1 -0.001015576 0.002343294 -0.000485197 13 1 -0.001128084 0.002784652 -0.002459169 14 6 -0.001238833 0.020268258 -0.017019418 15 1 0.000187124 0.001928790 0.000595924 16 1 0.000015120 -0.002655595 0.000162805 ------------------------------------------------------------------- Cartesian Forces: Max 0.022976862 RMS 0.008531769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145689779 RMS 0.056673301 Search for a local minimum. Step number 13 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1197259E-01 0.1321473 0.9060035E-01 Update second derivatives using D2CorL and points 12 13 Trust test=-1.13D+00 RLast= 2.96D-01 DXMaxT set to 7.50D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.70680. Iteration 1 RMS(Cart)= 0.10268893 RMS(Int)= 0.00533972 Iteration 2 RMS(Cart)= 0.01102314 RMS(Int)= 0.00028446 Iteration 3 RMS(Cart)= 0.00007330 RMS(Int)= 0.00028243 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00028243 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07974 0.00033 0.00654 0.00000 0.00654 2.08628 R2 2.68938 -0.05834 -0.00011 0.00000 -0.00011 2.68927 R3 2.60570 -0.05061 -0.02259 0.00000 -0.02259 2.58310 R4 2.07363 0.00308 0.00915 0.00000 0.00915 2.08278 R5 2.56270 -0.02055 0.01246 0.00000 0.01246 2.57515 R6 2.07795 -0.07419 0.00422 0.00000 0.00422 2.08217 R7 2.07603 -0.00064 0.00145 0.00000 0.00145 2.07748 R8 4.15740 0.02258 0.00000 0.00000 0.00000 4.15740 R9 4.51862 0.00141 0.04847 0.00000 0.04847 4.56709 R10 5.01013 0.12481 0.02404 0.00000 0.02404 5.03417 R11 2.07439 -0.07953 0.00908 0.00000 0.00908 2.08348 R12 2.07476 0.00058 0.00236 0.00000 0.00236 2.07712 R13 4.15740 0.01946 0.00000 0.00000 0.00000 4.15740 R14 4.51511 0.00102 -0.03976 0.00000 -0.03976 4.47535 R15 5.02046 0.13906 0.03203 0.00000 0.03203 5.05249 R16 2.07393 0.00003 0.00258 0.00000 0.00258 2.07652 R17 2.07582 0.00089 0.00069 0.00000 0.00069 2.07651 R18 2.56919 0.05506 -0.00137 0.00000 -0.00137 2.56782 R19 2.07385 0.00099 0.00237 0.00000 0.00237 2.07622 R20 2.07595 0.00086 0.01038 0.00000 0.01038 2.08633 A1 2.03653 0.05257 0.00607 0.00000 0.00626 2.04278 A2 2.10052 0.06758 -0.00513 0.00000 -0.00494 2.09559 A3 2.11521 -0.13641 0.01015 0.00000 0.01033 2.12554 A4 2.04476 0.05159 -0.00189 0.00000 -0.00188 2.04287 A5 2.11861 -0.12238 0.00293 0.00000 0.00294 2.12154 A6 2.11221 0.06067 -0.00061 0.00000 -0.00061 2.11160 A7 2.10594 0.03102 -0.01241 0.00000 -0.01230 2.09364 A8 2.14198 -0.00969 -0.00005 0.00000 0.00006 2.14204 A9 2.01186 -0.00938 0.00276 0.00000 0.00288 2.01474 A10 2.08027 0.05224 0.00778 0.00000 0.00876 2.08903 A11 2.12487 0.00671 0.01410 0.00000 0.01508 2.13995 A12 1.99912 0.00170 0.01569 0.00000 0.01671 2.01583 A13 2.01960 -0.00006 -0.00761 0.00000 -0.00710 2.01250 A14 2.13496 -0.00141 -0.00360 0.00000 -0.00311 2.13185 A15 2.11693 -0.00036 -0.00704 0.00000 -0.00655 2.11038 A16 2.11661 0.00076 0.00677 0.00000 0.00678 2.12339 A17 2.11540 0.00074 -0.00213 0.00000 -0.00212 2.11328 A18 2.00117 0.00153 -0.00288 0.00000 -0.00286 1.99831 D1 0.04716 -0.00770 -0.02186 0.00000 -0.02177 0.02539 D2 -2.96345 0.07381 -0.02549 0.00000 -0.02554 -2.98899 D3 2.92495 -0.06394 0.03240 0.00000 0.03235 2.95730 D4 -0.03141 0.05757 0.03744 0.00000 0.03743 0.00602 D5 -2.93127 -0.00209 0.08043 0.00000 0.08046 -2.85081 D6 -2.89962 0.11964 -0.02004 0.00000 -0.02005 -2.91968 D7 3.04057 -0.14569 -0.01596 0.00000 -0.01575 3.02482 D8 -0.54011 0.01507 0.11612 0.00000 0.11587 -0.42424 D9 0.03501 -0.05963 -0.01964 0.00000 -0.01959 0.01542 D10 0.03449 -0.00662 0.01053 0.00000 0.01043 0.04491 D11 2.82375 0.00401 0.01607 0.00000 0.01607 2.83981 D12 -2.93633 0.00669 0.10552 0.00000 0.10562 -2.83070 Item Value Threshold Converged? Maximum Force 0.145690 0.000450 NO RMS Force 0.057682 0.000300 NO Maximum Displacement 0.323884 0.001800 NO RMS Displacement 0.094624 0.001200 NO Predicted change in Energy=-8.652960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115403 0.196865 -0.187043 2 1 0 -0.146634 0.585231 0.845935 3 6 0 1.134932 0.258340 -0.863872 4 1 0 1.990037 0.666577 -0.300934 5 6 0 -1.278011 -0.088581 -0.846841 6 1 0 -2.247405 0.074516 -0.349128 7 6 0 1.242031 -0.029204 -2.191590 8 1 0 2.201170 0.134252 -2.710147 9 1 0 0.523002 -0.672467 -2.718250 10 1 0 -1.310502 -0.713723 -1.750569 11 6 0 -0.024751 1.592461 -2.969707 12 1 0 0.812796 2.246079 -2.689066 13 1 0 0.045475 1.142056 -3.969536 14 6 0 -1.194747 1.579533 -2.278785 15 1 0 -1.370912 2.254898 -1.430279 16 1 0 -2.110925 1.146893 -2.717356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104014 0.000000 3 C 1.423100 2.161645 0.000000 4 H 2.160203 2.426373 1.102162 0.000000 5 C 1.366920 2.144651 2.437814 3.398296 0.000000 6 H 2.141652 2.470272 3.426216 4.278875 1.101837 7 C 2.431449 3.395950 1.362712 2.149000 2.857007 8 H 3.425856 4.285007 2.135648 2.476338 3.953007 9 H 2.751419 3.838441 2.163232 3.128681 2.662093 10 H 2.168420 3.127891 2.776919 3.860081 1.099355 11 C 3.114342 3.948226 2.749415 3.469723 2.983810 12 H 3.364662 4.021834 2.717758 3.095787 3.635368 13 H 3.902118 4.851362 3.407788 4.179239 3.607951 14 C 2.729860 3.442535 3.029015 3.858527 2.200000 15 H 2.712460 3.076978 3.253661 3.885120 2.416801 16 H 3.359634 4.107425 3.841941 4.784107 2.391436 6 7 8 9 10 6 H 0.000000 7 C 3.947352 0.000000 8 H 5.036646 1.102528 0.000000 9 H 3.721005 1.099164 1.862018 0.000000 10 H 1.860953 2.679270 3.737873 2.073606 0.000000 11 C 3.756565 2.200000 2.673662 2.343749 2.908253 12 H 4.422197 2.368256 2.527417 2.933043 3.761594 13 H 4.416367 2.442271 2.692350 2.255270 3.194746 14 C 2.663971 2.921219 3.715799 2.866233 2.356147 15 H 2.586734 3.553053 4.346835 3.716886 2.986460 16 H 2.603290 3.591928 4.429408 3.201194 2.244380 11 12 13 14 15 11 C 0.000000 12 H 1.098845 0.000000 13 H 1.098842 1.856677 0.000000 14 C 1.358834 2.154725 2.142003 0.000000 15 H 2.149607 2.520556 3.113261 1.098688 0.000000 16 H 2.148100 3.123644 2.493600 1.104040 1.852529 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 -1.365021 -0.487016 -0.282734 2 1 0 -2.014691 -0.885426 -1.081510 3 6 0 -1.091279 0.909288 -0.307546 4 1 0 -1.566896 1.499121 -1.107950 5 6 0 -0.669759 -1.342776 0.525200 6 1 0 -0.753487 -2.431155 0.375313 7 6 0 -0.166561 1.469566 0.521893 8 1 0 0.101484 2.532321 0.402434 9 1 0 0.126273 1.012243 1.477543 10 1 0 -0.230007 -1.030519 1.483164 11 6 0 1.613516 0.421359 -0.234802 12 1 0 1.499125 1.070899 -1.113707 13 1 0 2.194689 0.849842 0.593505 14 6 0 1.332268 -0.907404 -0.276259 15 1 0 1.016209 -1.401263 -1.205412 16 1 0 1.708316 -1.594156 0.502113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3241659 3.7724157 2.4112923 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 124.5664345403 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= 0.693D+00 DiagD=T ESCF= 10.051107 Diff= 0.571D+01 RMSDP= 0.243D+00. It= 2 PL= 0.506D-01 DiagD=T ESCF= 3.649159 Diff=-0.640D+01 RMSDP= 0.827D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.054740 Diff=-0.594D+00 RMSDP= 0.477D-02. It= 4 PL= 0.133D-02 DiagD=F ESCF= 2.918146 Diff=-0.137D+00 RMSDP= 0.103D-02. It= 5 PL= 0.759D-03 DiagD=F ESCF= 2.944139 Diff= 0.260D-01 RMSDP= 0.550D-03. It= 6 PL= 0.429D-03 DiagD=F ESCF= 2.942242 Diff=-0.190D-02 RMSDP= 0.592D-03. It= 7 PL= 0.130D-03 DiagD=F ESCF= 2.940770 Diff=-0.147D-02 RMSDP= 0.705D-04. It= 8 PL= 0.724D-04 DiagD=F ESCF= 2.941406 Diff= 0.637D-03 RMSDP= 0.484D-04. 3-point extrapolation. It= 9 PL= 0.435D-04 DiagD=F ESCF= 2.941395 Diff=-0.118D-04 RMSDP= 0.822D-04. It= 10 PL= 0.156D-03 DiagD=F ESCF= 2.941378 Diff=-0.164D-04 RMSDP= 0.694D-04. It= 11 PL= 0.620D-04 DiagD=F ESCF= 2.941406 Diff= 0.278D-04 RMSDP= 0.480D-04. It= 12 PL= 0.376D-04 DiagD=F ESCF= 2.941395 Diff=-0.114D-04 RMSDP= 0.858D-04. It= 13 PL= 0.536D-05 DiagD=F ESCF= 2.941371 Diff=-0.232D-04 RMSDP= 0.767D-05. It= 14 PL= 0.297D-05 DiagD=F ESCF= 2.941384 Diff= 0.129D-04 RMSDP= 0.522D-05. 3-point extrapolation. It= 15 PL= 0.195D-05 DiagD=F ESCF= 2.941384 Diff=-0.133D-06 RMSDP= 0.106D-04. It= 16 PL= 0.739D-05 DiagD=F ESCF= 2.941384 Diff=-0.104D-06 RMSDP= 0.667D-05. It= 17 PL= 0.256D-05 DiagD=F ESCF= 2.941384 Diff= 0.190D-06 RMSDP= 0.472D-05. It= 18 PL= 0.164D-05 DiagD=F ESCF= 2.941384 Diff=-0.108D-06 RMSDP= 0.101D-04. It= 19 PL= 0.189D-06 DiagD=F ESCF= 2.941384 Diff=-0.300D-06 RMSDP= 0.317D-06. It= 20 PL= 0.118D-06 DiagD=F ESCF= 2.941384 Diff= 0.196D-06 RMSDP= 0.201D-06. It= 21 PL= 0.616D-07 DiagD=F ESCF= 2.941384 Diff=-0.191D-09 RMSDP= 0.292D-06. It= 22 PL= 0.262D-07 DiagD=F ESCF= 2.941384 Diff=-0.288D-09 RMSDP= 0.521D-07. Energy= 0.108095988301 NIter= 23. Dipole moment= 0.150423 -0.032011 0.056488 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005714617 0.003617435 -0.005604731 2 1 -0.000132112 -0.001059230 -0.001077140 3 6 -0.002576372 -0.006367785 -0.001056401 4 1 -0.000150784 0.000367481 -0.001228777 5 6 0.005837368 -0.012805486 0.019219748 6 1 0.001413488 -0.001220849 -0.001742177 7 6 0.016398666 -0.013536125 0.011092337 8 1 -0.003346372 0.000390444 -0.000842203 9 1 0.000514873 0.000078057 -0.000292736 10 1 -0.000120638 0.000586255 0.000255126 11 6 -0.012240055 0.012356384 -0.003486674 12 1 -0.001119009 0.001210529 -0.000041578 13 1 0.000733418 -0.000754463 -0.000093796 14 6 -0.003307729 0.017856221 -0.017037995 15 1 0.001334387 -0.000826127 0.001105917 16 1 0.002475488 0.000107259 0.000831080 ------------------------------------------------------------------- Cartesian Forces: Max 0.019219748 RMS 0.006832082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023251093 RMS 0.005331690 Search for a local minimum. Step number 14 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 9 1 -0.9951431E-02 0.1635728 0.6083794E-01 7 1 0.2627921E-02 0.1672788E-01 0.1570982 6 1 -0.3711309E-02 0.1583054 0.2344399E-01 5 1 0.1156171E-03 0.7039075E-02 0.1642504E-01 4 1 0.6173188E-03 0.2689102E-02 0.2295631 3 1 0.5987447E-02 0.7580282E-01 0.7898713E-01 2 1 -0.1743452E-03 0.5124205E-02 0.3402385E-01 Update second derivatives using D2CorL and points 7 9 8 10 11 13 12 14 RFO step: Lambda= 4.58202947D-04. Quartic linear search produced a step of -0.01043. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.03955612 RMS(Int)= 0.00076116 Iteration 2 RMS(Cart)= 0.00414290 RMS(Int)= 0.00023946 Iteration 3 RMS(Cart)= 0.00006384 RMS(Int)= 0.00023935 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023935 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08628 -0.00138 0.00003 -0.00563 -0.00560 2.08068 R2 2.68927 -0.00243 0.00000 0.00490 0.00490 2.69417 R3 2.58310 -0.00768 -0.00010 0.00156 0.00146 2.58457 R4 2.08278 -0.00061 0.00004 -0.00853 -0.00849 2.07430 R5 2.57515 -0.00547 0.00005 -0.01198 -0.01192 2.56323 R6 2.08217 0.00073 0.00002 -0.00276 -0.00275 2.07942 R7 2.07748 -0.00054 0.00001 -0.00001 0.00000 2.07748 R8 4.15740 0.02325 0.00000 0.00000 0.00000 4.15740 R9 4.56709 -0.00144 0.00021 -0.06586 -0.06565 4.50144 R10 5.03417 -0.00497 0.00010 -0.01488 -0.01478 5.01940 R11 2.08348 -0.00705 0.00004 -0.00586 -0.00582 2.07765 R12 2.07712 -0.00024 0.00001 -0.00022 -0.00021 2.07691 R13 4.15740 0.02037 0.00000 0.00000 0.00000 4.15740 R14 4.47535 0.00270 -0.00017 0.01243 0.01225 4.48761 R15 5.05249 0.00769 0.00014 -0.01549 -0.01536 5.03713 R16 2.07652 -0.00117 0.00001 -0.00036 -0.00035 2.07617 R17 2.07651 0.00044 0.00000 0.00059 0.00060 2.07711 R18 2.56782 -0.00134 -0.00001 -0.00175 -0.00176 2.56607 R19 2.07622 0.00073 0.00001 -0.00044 -0.00043 2.07579 R20 2.08633 -0.00243 0.00004 -0.00778 -0.00774 2.07859 A1 2.04278 0.00085 0.00002 0.00204 0.00203 2.04481 A2 2.09559 -0.00070 -0.00002 0.01229 0.01223 2.10781 A3 2.12554 0.00012 0.00004 -0.01142 -0.01141 2.11413 A4 2.04287 0.00121 -0.00001 -0.00165 -0.00225 2.04062 A5 2.12154 -0.00182 0.00001 -0.00861 -0.00919 2.11236 A6 2.11160 0.00024 0.00000 0.00313 0.00252 2.11412 A7 2.09364 -0.00023 -0.00005 0.00972 0.00963 2.10327 A8 2.14204 0.00002 0.00000 -0.00393 -0.00397 2.13807 A9 2.01474 -0.00036 0.00001 -0.00991 -0.00994 2.00480 A10 2.08903 0.00575 0.00002 0.00681 0.00677 2.09580 A11 2.13995 -0.00110 0.00005 -0.00338 -0.00340 2.13655 A12 2.01583 -0.00228 0.00006 -0.00960 -0.00961 2.00622 A13 2.01250 -0.00003 -0.00004 -0.00070 -0.00079 2.01171 A14 2.13185 -0.00052 -0.00002 -0.00360 -0.00367 2.12818 A15 2.11038 0.00105 -0.00004 0.00067 0.00058 2.11096 A16 2.12339 -0.00145 0.00003 0.00027 -0.00044 2.12294 A17 2.11328 0.00014 -0.00001 0.01132 0.01057 2.12385 A18 1.99831 0.00132 -0.00001 0.00937 0.00859 2.00690 D1 0.02539 -0.00413 -0.00010 -0.01978 -0.01979 0.00560 D2 -2.98899 -0.00084 -0.00011 0.04287 0.04266 -2.94632 D3 2.95730 -0.00276 0.00014 -0.00262 -0.00247 2.95483 D4 0.00602 -0.00314 0.00016 -0.03712 -0.03695 -0.03093 D5 -2.85081 -0.00064 0.00035 -0.01807 -0.01773 -2.86854 D6 -2.91968 -0.00473 -0.00009 -0.05347 -0.05356 -2.97323 D7 3.02482 -0.00863 -0.00007 -0.04934 -0.04942 2.97540 D8 -0.42424 0.00028 0.00050 -0.07500 -0.07448 -0.49871 D9 0.01542 -0.00527 -0.00009 0.01615 0.01606 0.03147 D10 0.04491 0.00082 0.00005 -0.07419 -0.07429 -0.02938 D11 2.83981 0.00109 0.00007 0.00062 0.00086 2.84067 D12 -2.83070 -0.00144 0.00046 -0.05743 -0.05699 -2.88769 Item Value Threshold Converged? Maximum Force 0.008629 0.000450 NO RMS Force 0.003116 0.000300 NO Maximum Displacement 0.112297 0.001800 NO RMS Displacement 0.040709 0.001200 NO Predicted change in Energy=-9.046951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.098198 0.202287 -0.174507 2 1 0 -0.120828 0.586748 0.856990 3 6 0 1.158702 0.217456 -0.847241 4 1 0 2.017948 0.607152 -0.286246 5 6 0 -1.258724 -0.057154 -0.850126 6 1 0 -2.233941 0.087469 -0.361373 7 6 0 1.241454 -0.021915 -2.179788 8 1 0 2.188736 0.145882 -2.712031 9 1 0 0.517555 -0.656118 -2.710517 10 1 0 -1.286045 -0.665466 -1.765434 11 6 0 -0.040741 1.585191 -2.962852 12 1 0 0.781748 2.254544 -2.675564 13 1 0 0.060244 1.115459 -3.951438 14 6 0 -1.231233 1.588723 -2.309693 15 1 0 -1.413090 2.243775 -1.446876 16 1 0 -2.133433 1.139692 -2.750471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101049 0.000000 3 C 1.425692 2.162863 0.000000 4 H 2.157422 2.425235 1.097670 0.000000 5 C 1.367695 2.150270 2.432975 3.390551 0.000000 6 H 2.146976 2.489767 3.429723 4.284189 1.100384 7 C 2.422000 3.383534 1.356403 2.141068 2.831984 8 H 3.416471 4.273916 2.131557 2.475151 3.923377 9 H 2.747245 3.831364 2.155458 3.118352 2.641018 10 H 2.166801 3.130954 2.756704 3.837176 1.099354 11 C 3.112972 3.948987 2.790192 3.515534 2.940135 12 H 3.352812 4.009380 2.763076 3.154510 3.583252 13 H 3.888984 4.840796 3.413072 4.186241 3.568310 14 C 2.786573 3.502118 3.119443 3.951581 2.200000 15 H 2.741448 3.118249 3.328610 3.974622 2.382061 16 H 3.414162 4.167745 3.912922 4.856950 2.410159 6 7 8 9 10 6 H 0.000000 7 C 3.923897 0.000000 8 H 5.008900 1.099446 0.000000 9 H 3.693525 1.099052 1.853659 0.000000 10 H 1.853862 2.640852 3.691671 2.036232 0.000000 11 C 3.717660 2.200000 2.665537 2.323538 2.837261 12 H 4.375623 2.374740 2.535232 2.922837 3.691960 13 H 4.382764 2.414046 2.647015 2.210770 3.124549 14 C 2.656151 2.953846 3.733611 2.873713 2.319610 15 H 2.549857 3.566106 4.356021 3.705881 2.929386 16 H 2.612482 3.614536 4.435118 3.202228 2.224176 11 12 13 14 15 11 C 0.000000 12 H 1.098661 0.000000 13 H 1.099158 1.856324 0.000000 14 C 1.357903 2.151574 2.141779 0.000000 15 H 2.148316 2.515373 3.117153 1.098462 0.000000 16 H 2.150101 3.121984 2.501025 1.099945 1.853983 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 1.247466 0.757035 -0.277987 2 1 0 1.809928 1.283125 -1.064863 3 6 0 1.302700 -0.667585 -0.280373 4 1 0 1.907738 -1.140136 -1.064914 5 6 0 0.357611 1.428827 0.514126 6 1 0 0.211874 2.513040 0.395436 7 6 0 0.471259 -1.400846 0.501205 8 1 0 0.415944 -2.491660 0.375331 9 1 0 0.071489 -1.023132 1.452747 10 1 0 -0.029009 1.010618 1.454448 11 6 0 -1.486558 -0.731148 -0.246096 12 1 0 -1.240845 -1.317242 -1.142297 13 1 0 -1.939517 -1.301014 0.577451 14 6 0 -1.535987 0.625703 -0.266437 15 1 0 -1.305161 1.197086 -1.175755 16 1 0 -2.041384 1.197402 0.525783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3901927 3.7085836 2.3843396 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 124.5337335615 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.731D+00 DiagD=T ESCF= 103.914552 Diff= 0.996D+02 RMSDP= 0.243D+00. It= 2 PL= 0.533D-01 DiagD=T ESCF= 20.944912 Diff=-0.830D+02 RMSDP= 0.468D-01. It= 3 PL= 0.303D-01 DiagD=F ESCF= 6.371304 Diff=-0.146D+02 RMSDP= 0.413D-01. It= 4 PL= 0.912D-02 DiagD=F ESCF= -0.498709 Diff=-0.687D+01 RMSDP= 0.697D-02. It= 5 PL= 0.562D-02 DiagD=F ESCF= 3.003456 Diff= 0.350D+01 RMSDP= 0.302D-02. It= 6 PL= 0.147D-02 DiagD=F ESCF= 2.954689 Diff=-0.488D-01 RMSDP= 0.170D-02. It= 7 PL= 0.840D-03 DiagD=F ESCF= 2.942015 Diff=-0.127D-01 RMSDP= 0.727D-03. It= 8 PL= 0.455D-03 DiagD=F ESCF= 2.941771 Diff=-0.244D-03 RMSDP= 0.465D-03. 3-point extrapolation. It= 9 PL= 0.274D-03 DiagD=F ESCF= 2.940779 Diff=-0.992D-03 RMSDP= 0.789D-03. It= 10 PL= 0.106D-02 DiagD=F ESCF= 2.939082 Diff=-0.170D-02 RMSDP= 0.576D-03. It= 11 PL= 0.373D-03 DiagD=F ESCF= 2.942002 Diff= 0.292D-02 RMSDP= 0.500D-03. It= 12 PL= 0.277D-03 DiagD=F ESCF= 2.940887 Diff=-0.112D-02 RMSDP= 0.747D-03. It= 13 PL= 0.832D-04 DiagD=F ESCF= 2.939142 Diff=-0.175D-02 RMSDP= 0.129D-03. It= 14 PL= 0.651D-04 DiagD=F ESCF= 2.939986 Diff= 0.845D-03 RMSDP= 0.511D-04. It= 15 PL= 0.206D-04 DiagD=F ESCF= 2.939974 Diff=-0.125D-04 RMSDP= 0.523D-04. It= 16 PL= 0.108D-04 DiagD=F ESCF= 2.939964 Diff=-0.102D-04 RMSDP= 0.178D-04. 4-point extrapolation. It= 17 PL= 0.714D-05 DiagD=F ESCF= 2.939965 Diff= 0.162D-05 RMSDP= 0.105D-04. It= 18 PL= 0.783D-05 DiagD=F ESCF= 2.939964 Diff=-0.117D-05 RMSDP= 0.435D-04. It= 19 PL= 0.482D-05 DiagD=F ESCF= 2.939959 Diff=-0.488D-05 RMSDP= 0.744D-05. It= 20 PL= 0.670D-05 DiagD=F ESCF= 2.939965 Diff= 0.568D-05 RMSDP= 0.838D-05. It= 21 PL= 0.298D-05 DiagD=F ESCF= 2.939965 Diff=-0.304D-06 RMSDP= 0.979D-05. 3-point extrapolation. It= 22 PL= 0.130D-05 DiagD=F ESCF= 2.939964 Diff=-0.322D-06 RMSDP= 0.267D-05. It= 23 PL= 0.111D-05 DiagD=F ESCF= 2.939964 Diff= 0.124D-06 RMSDP= 0.115D-05. It= 24 PL= 0.387D-06 DiagD=F ESCF= 2.939964 Diff=-0.404D-07 RMSDP= 0.114D-05. It= 25 PL= 0.180D-06 DiagD=F ESCF= 2.939964 Diff=-0.468D-08 RMSDP= 0.344D-06. 4-point extrapolation. It= 26 PL= 0.134D-06 DiagD=F ESCF= 2.939964 Diff= 0.108D-08 RMSDP= 0.196D-06. It= 27 PL= 0.126D-06 DiagD=F ESCF= 2.939964 Diff=-0.254D-09 RMSDP= 0.582D-06. It= 28 PL= 0.559D-07 DiagD=F ESCF= 2.939964 Diff=-0.995D-09 RMSDP= 0.714D-07. Energy= 0.108043819544 NIter= 29. Dipole moment= -0.162027 -0.003128 0.047027 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006833408 0.000115814 -0.008299558 2 1 -0.000682297 -0.000893166 0.000246082 3 6 -0.008240059 0.002478375 0.003078075 4 1 0.002699338 0.000492197 0.000865096 5 6 0.005969352 -0.015269913 0.021921720 6 1 0.001055239 0.000378029 -0.001006986 7 6 0.017672374 -0.019388802 0.004281169 8 1 -0.000897713 0.000721887 -0.001432848 9 1 -0.000195217 -0.000205083 -0.000846118 10 1 -0.000044474 -0.000792419 0.000539489 11 6 -0.013448160 0.015318831 -0.006307554 12 1 -0.000465890 0.000450693 0.000554379 13 1 0.000171361 0.000185689 -0.000657267 14 6 0.002353780 0.015294325 -0.012341860 15 1 0.000214755 0.001347833 -0.000294360 16 1 0.000671021 -0.000234289 -0.000299459 ------------------------------------------------------------------- Cartesian Forces: Max 0.021921720 RMS 0.007249796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052442325 RMS 0.019443194 Search for a local minimum. Step number 15 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1735703E-02 0.2466175E-01 0.7038036E-01 Update second derivatives using D2CorL and points 14 15 Trust test= 5.77D-02 RLast= 1.73D-01 DXMaxT set to 5.00D-02 Maximum step size ( 0.050) exceeded in linear search. -- Step size scaled by 0.626 Quartic linear search produced a step of -0.29458. Iteration 1 RMS(Cart)= 0.01252195 RMS(Int)= 0.00008385 Iteration 2 RMS(Cart)= 0.00042307 RMS(Int)= 0.00004985 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00004985 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08068 -0.00007 0.00165 0.00000 0.00165 2.08233 R2 2.69417 0.01735 -0.00144 0.00000 -0.00144 2.69273 R3 2.58457 -0.00236 -0.00043 0.00000 -0.00043 2.58414 R4 2.07430 0.00273 0.00250 0.00000 0.00250 2.07680 R5 2.56323 0.01451 0.00351 0.00000 0.00351 2.56674 R6 2.07942 0.02161 0.00081 0.00000 0.00081 2.08023 R7 2.07748 -0.00001 0.00000 0.00000 0.00000 2.07748 R8 4.15740 0.02278 0.00000 0.00000 0.00000 4.15740 R9 4.50144 0.00101 0.01934 0.00000 0.01934 4.52078 R10 5.01940 -0.03915 0.00435 0.00000 0.00435 5.02375 R11 2.07765 0.02475 0.00172 0.00000 0.00172 2.07937 R12 2.07691 0.00066 0.00006 0.00000 0.00006 2.07697 R13 4.15740 0.02363 0.00000 0.00000 0.00000 4.15740 R14 4.48761 0.00017 -0.00361 0.00000 -0.00361 4.48400 R15 5.03713 -0.04170 0.00452 0.00000 0.00452 5.04166 R16 2.07617 0.00001 0.00010 0.00000 0.00010 2.07627 R17 2.07711 0.00053 -0.00018 0.00000 -0.00018 2.07693 R18 2.56607 -0.01950 0.00052 0.00000 0.00052 2.56658 R19 2.07579 0.00014 0.00013 0.00000 0.00013 2.07592 R20 2.07859 -0.00033 0.00228 0.00000 0.00228 2.08087 A1 2.04481 -0.02065 -0.00060 0.00000 -0.00059 2.04422 A2 2.10781 -0.02582 -0.00360 0.00000 -0.00359 2.10422 A3 2.11413 0.05042 0.00336 0.00000 0.00337 2.11750 A4 2.04062 -0.02125 0.00066 0.00000 0.00079 2.04141 A5 2.11236 0.05244 0.00271 0.00000 0.00283 2.11519 A6 2.11412 -0.02699 -0.00074 0.00000 -0.00062 2.11350 A7 2.10327 -0.01599 -0.00284 0.00000 -0.00283 2.10044 A8 2.13807 0.00527 0.00117 0.00000 0.00118 2.13925 A9 2.00480 0.00569 0.00293 0.00000 0.00294 2.00773 A10 2.09580 -0.01847 -0.00200 0.00000 -0.00198 2.09382 A11 2.13655 0.00420 0.00100 0.00000 0.00101 2.13757 A12 2.00622 0.00312 0.00283 0.00000 0.00285 2.00907 A13 2.01171 0.00031 0.00023 0.00000 0.00024 2.01196 A14 2.12818 -0.00134 0.00108 0.00000 0.00109 2.12927 A15 2.11096 0.00077 -0.00017 0.00000 -0.00016 2.11080 A16 2.12294 -0.00008 0.00013 0.00000 0.00028 2.12323 A17 2.12385 -0.00061 -0.00311 0.00000 -0.00296 2.12089 A18 2.00690 0.00078 -0.00253 0.00000 -0.00237 2.00453 D1 0.00560 0.00099 0.00583 0.00000 0.00581 0.01141 D2 -2.94632 -0.02020 -0.01257 0.00000 -0.01255 -2.95887 D3 2.95483 0.02062 0.00073 0.00000 0.00073 2.95555 D4 -0.03093 -0.01622 0.01088 0.00000 0.01088 -0.02005 D5 -2.86854 0.00304 0.00522 0.00000 0.00522 -2.86331 D6 -2.97323 -0.03754 0.01578 0.00000 0.01578 -2.95746 D7 2.97540 0.03924 0.01456 0.00000 0.01456 2.98996 D8 -0.49871 -0.00065 0.02194 0.00000 0.02194 -0.47678 D9 0.03147 0.01603 -0.00473 0.00000 -0.00473 0.02674 D10 -0.02938 -0.00028 0.02189 0.00000 0.02192 -0.00746 D11 2.84067 0.00025 -0.00025 0.00000 -0.00029 2.84038 D12 -2.88769 0.00080 0.01679 0.00000 0.01679 -2.87090 Item Value Threshold Converged? Maximum Force 0.052442 0.000450 NO RMS Force 0.019270 0.000300 NO Maximum Displacement 0.035144 0.001800 NO RMS Displacement 0.012351 0.001200 NO Predicted change in Energy=-2.027450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103346 0.201068 -0.178495 2 1 0 -0.128643 0.587344 0.853195 3 6 0 1.151802 0.229934 -0.852433 4 1 0 2.009778 0.625749 -0.291189 5 6 0 -1.264456 -0.066828 -0.849332 6 1 0 -2.237996 0.083173 -0.357900 7 6 0 1.241490 -0.024636 -2.183607 8 1 0 2.192148 0.141645 -2.712169 9 1 0 0.519066 -0.662112 -2.712488 10 1 0 -1.293157 -0.680665 -1.760902 11 6 0 -0.035781 1.587543 -2.964287 12 1 0 0.791178 2.251970 -2.678187 13 1 0 0.056492 1.123908 -3.956492 14 6 0 -1.220621 1.586228 -2.300360 15 1 0 -1.400884 2.247000 -1.441494 16 1 0 -2.126914 1.142405 -2.741027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101922 0.000000 3 C 1.424929 2.162509 0.000000 4 H 2.158321 2.425683 1.098993 0.000000 5 C 1.367467 2.148629 2.434416 3.392904 0.000000 6 H 2.145418 2.484010 3.428824 4.282806 1.100812 7 C 2.424871 3.387321 1.358262 2.143481 2.839337 8 H 3.419405 4.277445 2.132776 2.475633 3.932141 9 H 2.748381 3.833375 2.157756 3.121458 2.647011 10 H 2.167283 3.130086 2.762668 3.843977 1.099354 11 C 3.112477 3.947428 2.777298 3.500687 2.952901 12 H 3.354822 4.010948 2.748100 3.134859 3.598217 13 H 3.892357 4.843063 3.410876 4.183053 3.580112 14 C 2.769347 3.483546 3.092639 3.923616 2.200000 15 H 2.732144 3.104618 3.306320 3.947692 2.392294 16 H 3.398164 4.149652 3.892220 4.835376 2.405118 6 7 8 9 10 6 H 0.000000 7 C 3.930859 0.000000 8 H 5.017188 1.100354 0.000000 9 H 3.701477 1.099085 1.856133 0.000000 10 H 1.855959 2.652072 3.705193 2.046952 0.000000 11 C 3.729093 2.200000 2.667930 2.330709 2.859003 12 H 4.388998 2.372830 2.533248 2.926960 3.712978 13 H 4.392912 2.422085 2.659739 2.225172 3.146212 14 C 2.658454 2.944571 3.728726 2.872524 2.331326 15 H 2.560680 3.562751 4.353965 3.710063 2.947007 16 H 2.610289 3.608164 4.433582 3.202860 2.231453 11 12 13 14 15 11 C 0.000000 12 H 1.098715 0.000000 13 H 1.099065 1.856435 0.000000 14 C 1.358178 2.152510 2.141852 0.000000 15 H 2.148787 2.516856 3.116166 1.098529 0.000000 16 H 2.149612 3.122554 2.498992 1.101151 1.853655 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 -1.277083 -0.698946 -0.279755 2 1 0 -1.859922 -1.197941 -1.070663 3 6 0 -1.256180 0.725800 -0.288896 4 1 0 -1.832647 1.227575 -1.078640 5 6 0 -0.429853 -1.417260 0.517861 6 1 0 -0.335388 -2.506538 0.390049 7 6 0 -0.404490 1.421946 0.507897 8 1 0 -0.302125 2.510537 0.384326 9 1 0 -0.029256 1.023385 1.460964 10 1 0 -0.031409 -1.023565 1.463814 11 6 0 1.520087 0.665607 -0.243072 12 1 0 1.301433 1.269746 -1.134353 13 1 0 2.006730 1.204990 0.581664 14 6 0 1.492235 -0.692031 -0.269298 15 1 0 1.242239 -1.245915 -1.184437 16 1 0 1.972051 -1.292972 0.518853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3671909 3.7298147 2.3929097 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 124.5432261457 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 102.779079 Diff= 0.984D+02 RMSDP= 0.243D+00. It= 2 PL= 0.419D-01 DiagD=T ESCF= 20.919834 Diff=-0.819D+02 RMSDP= 0.468D-01. It= 3 PL= 0.233D-01 DiagD=F ESCF= 6.358758 Diff=-0.146D+02 RMSDP= 0.441D-01. It= 4 PL= 0.747D-02 DiagD=F ESCF= -1.212935 Diff=-0.757D+01 RMSDP= 0.790D-02. It= 5 PL= 0.554D-02 DiagD=F ESCF= 3.012549 Diff= 0.423D+01 RMSDP= 0.340D-02. It= 6 PL= 0.147D-02 DiagD=F ESCF= 2.948969 Diff=-0.636D-01 RMSDP= 0.175D-02. It= 7 PL= 0.455D-03 DiagD=F ESCF= 2.935518 Diff=-0.135D-01 RMSDP= 0.676D-03. It= 8 PL= 0.178D-03 DiagD=F ESCF= 2.936036 Diff= 0.519D-03 RMSDP= 0.425D-03. 3-point extrapolation. It= 9 PL= 0.109D-03 DiagD=F ESCF= 2.935222 Diff=-0.814D-03 RMSDP= 0.672D-03. It= 10 PL= 0.550D-03 DiagD=F ESCF= 2.933366 Diff=-0.186D-02 RMSDP= 0.545D-03. It= 11 PL= 0.248D-03 DiagD=F ESCF= 2.936475 Diff= 0.311D-02 RMSDP= 0.489D-03. It= 12 PL= 0.132D-03 DiagD=F ESCF= 2.935423 Diff=-0.105D-02 RMSDP= 0.796D-03. It= 13 PL= 0.470D-04 DiagD=F ESCF= 2.933514 Diff=-0.191D-02 RMSDP= 0.113D-03. It= 14 PL= 0.414D-04 DiagD=F ESCF= 2.934561 Diff= 0.105D-02 RMSDP= 0.372D-04. It= 15 PL= 0.146D-04 DiagD=F ESCF= 2.934554 Diff=-0.692D-05 RMSDP= 0.394D-04. It= 16 PL= 0.530D-05 DiagD=F ESCF= 2.934548 Diff=-0.569D-05 RMSDP= 0.109D-04. It= 17 PL= 0.264D-05 DiagD=F ESCF= 2.934549 Diff= 0.149D-05 RMSDP= 0.638D-05. 3-point extrapolation. It= 18 PL= 0.170D-05 DiagD=F ESCF= 2.934549 Diff=-0.185D-06 RMSDP= 0.130D-04. It= 19 PL= 0.783D-05 DiagD=F ESCF= 2.934549 Diff=-0.182D-06 RMSDP= 0.712D-05. It= 20 PL= 0.291D-05 DiagD=F ESCF= 2.934549 Diff= 0.334D-06 RMSDP= 0.612D-05. It= 21 PL= 0.168D-05 DiagD=F ESCF= 2.934549 Diff=-0.167D-06 RMSDP= 0.109D-04. It= 22 PL= 0.534D-06 DiagD=F ESCF= 2.934549 Diff=-0.350D-06 RMSDP= 0.116D-05. It= 23 PL= 0.609D-06 DiagD=F ESCF= 2.934549 Diff= 0.214D-06 RMSDP= 0.296D-06. It= 24 PL= 0.183D-06 DiagD=F ESCF= 2.934549 Diff=-0.445D-09 RMSDP= 0.207D-06. It= 25 PL= 0.479D-07 DiagD=F ESCF= 2.934549 Diff=-0.173D-09 RMSDP= 0.636D-07. Energy= 0.107844807497 NIter= 26. Dipole moment= 0.159467 -0.005046 0.049889 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006430616 0.001140380 -0.007511813 2 1 -0.000520780 -0.000949384 -0.000146415 3 6 -0.006678759 -0.000122326 0.001814151 4 1 0.001843700 0.000468266 0.000240646 5 6 0.005917056 -0.014470901 0.021072596 6 1 0.001166055 -0.000093755 -0.001232516 7 6 0.017280578 -0.017651274 0.006335782 8 1 -0.001623347 0.000623256 -0.001248268 9 1 0.000004441 -0.000086327 -0.000698390 10 1 -0.000065096 -0.000344467 0.000440121 11 6 -0.013065941 0.014390008 -0.005462025 12 1 -0.000664272 0.000679585 0.000367183 13 1 0.000338386 -0.000094448 -0.000479430 14 6 0.000735896 0.015948847 -0.013647327 15 1 0.000539789 0.000698015 0.000098898 16 1 0.001222910 -0.000135473 0.000056806 ------------------------------------------------------------------- Cartesian Forces: Max 0.021072596 RMS 0.006999142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033470246 RMS 0.012970826 Search for a local minimum. Step number 16 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6233107E-05 0.3496269E-03 0.1782788E-01 Update second derivatives using D2CorL and points 15 16 RFO step: Lambda= 3.56774021D-04. Quartic linear search produced a step of 0.60025. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.05438385 RMS(Int)= 0.00127109 Iteration 2 RMS(Cart)= 0.01117638 RMS(Int)= 0.00014997 Iteration 3 RMS(Cart)= 0.00015890 RMS(Int)= 0.00014478 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014478 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08233 -0.00046 0.00099 -0.00335 -0.00236 2.07997 R2 2.69273 0.01070 -0.00087 0.00046 -0.00041 2.69232 R3 2.58414 -0.00439 -0.00026 -0.00334 -0.00360 2.58054 R4 2.07680 0.00173 0.00150 -0.00458 -0.00308 2.07372 R5 2.56674 0.00828 0.00211 -0.00604 -0.00393 2.56281 R6 2.08023 0.01419 0.00049 -0.00223 -0.00174 2.07849 R7 2.07748 -0.00017 0.00000 0.00115 0.00115 2.07863 R8 4.15740 0.02283 0.00000 0.00000 0.00000 4.15740 R9 4.52078 0.00042 0.01161 -0.05000 -0.03839 4.48239 R10 5.02375 -0.02686 0.00261 -0.01792 -0.01531 5.00844 R11 2.07937 0.01448 0.00103 -0.00565 -0.00462 2.07475 R12 2.07697 0.00038 0.00004 0.00054 0.00058 2.07755 R13 4.15740 0.02264 0.00000 0.00000 0.00000 4.15740 R14 4.48400 0.00087 -0.00217 0.02702 0.02485 4.50885 R15 5.04166 -0.02556 0.00272 -0.01031 -0.00760 5.03406 R16 2.07627 -0.00033 0.00006 0.00105 0.00112 2.07739 R17 2.07693 0.00050 -0.00011 0.00205 0.00195 2.07888 R18 2.56658 -0.01339 0.00031 -0.00303 -0.00272 2.56387 R19 2.07592 0.00024 0.00008 0.00090 0.00098 2.07690 R20 2.08087 -0.00097 0.00137 -0.00575 -0.00438 2.07649 A1 2.04422 -0.01323 -0.00035 0.00263 0.00206 2.04628 A2 2.10422 -0.01719 -0.00216 0.00254 0.00016 2.10438 A3 2.11750 0.03316 0.00202 0.00205 0.00385 2.12135 A4 2.04141 -0.01367 0.00047 -0.00406 -0.00390 2.03751 A5 2.11519 0.03347 0.00170 0.00218 0.00357 2.11875 A6 2.11350 -0.01749 -0.00037 -0.00648 -0.00715 2.10635 A7 2.10044 -0.00993 -0.00170 0.00720 0.00549 2.10593 A8 2.13925 0.00322 0.00071 -0.00323 -0.00254 2.13671 A9 2.00773 0.00336 0.00176 -0.00710 -0.00535 2.00239 A10 2.09382 -0.00993 -0.00119 0.01319 0.01158 2.10540 A11 2.13757 0.00231 0.00061 0.00193 0.00213 2.13969 A12 2.00907 0.00115 0.00171 -0.00185 -0.00057 2.00850 A13 2.01196 0.00020 0.00015 -0.00108 -0.00094 2.01102 A14 2.12927 -0.00111 0.00066 -0.00231 -0.00166 2.12762 A15 2.11080 0.00085 -0.00010 0.00176 0.00166 2.11246 A16 2.12323 -0.00039 0.00017 -0.00531 -0.00527 2.11795 A17 2.12089 -0.00041 -0.00178 0.00598 0.00407 2.12495 A18 2.00453 0.00092 -0.00142 0.00915 0.00758 2.01211 D1 0.01141 -0.00052 0.00349 -0.02931 -0.02585 -0.01444 D2 -2.95887 -0.01359 -0.00753 0.02558 0.01805 -2.94082 D3 2.95555 0.01278 0.00044 0.01186 0.01232 2.96788 D4 -0.02005 -0.01141 0.00653 0.01123 0.01778 -0.00227 D5 -2.86331 0.00173 0.00314 0.02511 0.02824 -2.83507 D6 -2.95746 -0.02588 0.00947 -0.03135 -0.02188 -2.97934 D7 2.98996 0.02358 0.00874 -0.03428 -0.02556 2.96439 D8 -0.47678 -0.00019 0.01317 0.01453 0.02779 -0.44899 D9 0.02674 0.00932 -0.00284 0.02258 0.01968 0.04642 D10 -0.00746 -0.00010 0.01316 -0.01648 -0.00335 -0.01081 D11 2.84038 0.00054 -0.00017 0.02584 0.02569 2.86607 D12 -2.87090 0.00012 0.01008 -0.00920 0.00088 -2.87003 Item Value Threshold Converged? Maximum Force 0.033470 0.000450 NO RMS Force 0.012398 0.000300 NO Maximum Displacement 0.175759 0.001800 NO RMS Displacement 0.063902 0.001200 NO Predicted change in Energy=-5.958727D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.115955 0.246219 -0.210533 2 1 0 -0.143829 0.680352 0.800521 3 6 0 1.140806 0.236120 -0.881545 4 1 0 1.990653 0.676467 -0.344833 5 6 0 -1.272514 -0.088530 -0.854798 6 1 0 -2.248662 0.068418 -0.372862 7 6 0 1.234566 -0.060689 -2.201521 8 1 0 2.176237 0.094517 -2.744263 9 1 0 0.493702 -0.683869 -2.722507 10 1 0 -1.290390 -0.767479 -1.720032 11 6 0 -0.012551 1.602574 -2.921421 12 1 0 0.810188 2.254160 -2.594301 13 1 0 0.099360 1.176412 -3.929425 14 6 0 -1.209524 1.583717 -2.282951 15 1 0 -1.398656 2.215585 -1.403818 16 1 0 -2.103275 1.139751 -2.742880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100672 0.000000 3 C 1.424713 2.162631 0.000000 4 H 2.154286 2.422367 1.097363 0.000000 5 C 1.365563 2.145970 2.435205 3.390213 0.000000 6 H 2.146253 2.486284 3.431526 4.282791 1.099891 7 C 2.425311 3.385465 1.356180 2.135968 2.846030 8 H 3.420080 4.276845 2.135858 2.475959 3.936682 9 H 2.747136 3.831353 2.157374 3.121652 2.638614 10 H 2.164594 3.124740 2.760613 3.839452 1.099965 11 C 3.033036 3.836741 2.712661 3.392538 2.952672 12 H 3.251449 3.861585 2.667458 2.990438 3.584930 13 H 3.839502 4.762100 3.355344 4.083654 3.596588 14 C 2.698094 3.385199 3.050247 3.849745 2.200000 15 H 2.635840 2.964901 3.261889 3.870109 2.371978 16 H 3.340751 4.075066 3.847750 4.767128 2.400769 6 7 8 9 10 6 H 0.000000 7 C 3.936183 0.000000 8 H 5.020354 1.097908 0.000000 9 H 3.688811 1.099390 1.853991 0.000000 10 H 1.852532 2.665855 3.716125 2.048152 0.000000 11 C 3.721422 2.200000 2.663909 2.350251 2.948451 12 H 4.366787 2.385980 2.559812 2.957806 3.782470 13 H 4.403407 2.409307 2.624599 2.252287 3.254463 14 C 2.650354 2.946910 3.727453 2.869867 2.418996 15 H 2.528973 3.570939 4.367560 3.704968 3.001731 16 H 2.604971 3.588218 4.405308 3.173373 2.311824 11 12 13 14 15 11 C 0.000000 12 H 1.099306 0.000000 13 H 1.100095 1.857249 0.000000 14 C 1.356740 2.150737 2.142417 0.000000 15 H 2.144805 2.509528 3.114903 1.099046 0.000000 16 H 2.148769 3.122860 2.502166 1.098832 1.856608 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 1.199323 0.734916 -0.321259 2 1 0 1.711415 1.244676 -1.151552 3 6 0 1.246560 -0.688879 -0.301699 4 1 0 1.780550 -1.176581 -1.127052 5 6 0 0.399527 1.435029 0.536021 6 1 0 0.256616 2.518447 0.411354 7 6 0 0.462899 -1.410295 0.537740 8 1 0 0.384469 -2.500238 0.431558 9 1 0 0.081897 -1.005906 1.486405 10 1 0 0.102484 1.041876 1.519443 11 6 0 -1.465648 -0.711877 -0.257822 12 1 0 -1.207797 -1.283160 -1.160940 13 1 0 -1.943570 -1.293573 0.544318 14 6 0 -1.496361 0.644502 -0.251809 15 1 0 -1.253427 1.225938 -1.152263 16 1 0 -1.990445 1.208143 0.551697 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3023634 3.8327172 2.4506702 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 124.9837606122 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= 101.826207 Diff= 0.975D+02 RMSDP= 0.243D+00. It= 2 PL= 0.394D-01 DiagD=T ESCF= 19.981363 Diff=-0.818D+02 RMSDP= 0.455D-01. It= 3 PL= 0.218D-01 DiagD=F ESCF= 6.114492 Diff=-0.139D+02 RMSDP= 0.398D-01. It= 4 PL= 0.781D-02 DiagD=F ESCF= -0.290845 Diff=-0.641D+01 RMSDP= 0.672D-02. It= 5 PL= 0.394D-02 DiagD=F ESCF= 2.993896 Diff= 0.328D+01 RMSDP= 0.279D-02. It= 6 PL= 0.119D-02 DiagD=F ESCF= 2.951495 Diff=-0.424D-01 RMSDP= 0.160D-02. It= 7 PL= 0.430D-03 DiagD=F ESCF= 2.940377 Diff=-0.111D-01 RMSDP= 0.640D-03. It= 8 PL= 0.229D-03 DiagD=F ESCF= 2.940671 Diff= 0.294D-03 RMSDP= 0.411D-03. 3-point extrapolation. It= 9 PL= 0.141D-03 DiagD=F ESCF= 2.939890 Diff=-0.781D-03 RMSDP= 0.692D-03. It= 10 PL= 0.595D-03 DiagD=F ESCF= 2.938538 Diff=-0.135D-02 RMSDP= 0.520D-03. It= 11 PL= 0.243D-03 DiagD=F ESCF= 2.940853 Diff= 0.231D-02 RMSDP= 0.441D-03. It= 12 PL= 0.144D-03 DiagD=F ESCF= 2.939976 Diff=-0.877D-03 RMSDP= 0.678D-03. It= 13 PL= 0.543D-04 DiagD=F ESCF= 2.938542 Diff=-0.143D-02 RMSDP= 0.109D-03. It= 14 PL= 0.331D-04 DiagD=F ESCF= 2.939256 Diff= 0.715D-03 RMSDP= 0.437D-04. It= 15 PL= 0.134D-04 DiagD=F ESCF= 2.939247 Diff=-0.917D-05 RMSDP= 0.524D-04. It= 16 PL= 0.704D-05 DiagD=F ESCF= 2.939238 Diff=-0.956D-05 RMSDP= 0.135D-04. 4-point extrapolation. It= 17 PL= 0.309D-05 DiagD=F ESCF= 2.939241 Diff= 0.294D-05 RMSDP= 0.747D-05. It= 18 PL= 0.341D-05 DiagD=F ESCF= 2.939240 Diff=-0.201D-06 RMSDP= 0.288D-04. It= 19 PL= 0.209D-05 DiagD=F ESCF= 2.939238 Diff=-0.242D-05 RMSDP= 0.417D-05. It= 20 PL= 0.377D-05 DiagD=F ESCF= 2.939240 Diff= 0.234D-05 RMSDP= 0.482D-05. It= 21 PL= 0.143D-05 DiagD=F ESCF= 2.939240 Diff=-0.101D-06 RMSDP= 0.604D-05. 3-point extrapolation. It= 22 PL= 0.548D-06 DiagD=F ESCF= 2.939240 Diff=-0.120D-06 RMSDP= 0.144D-05. It= 23 PL= 0.418D-06 DiagD=F ESCF= 2.939240 Diff= 0.541D-07 RMSDP= 0.617D-06. It= 24 PL= 0.191D-06 DiagD=F ESCF= 2.939240 Diff=-0.149D-07 RMSDP= 0.674D-06. It= 25 PL= 0.991D-07 DiagD=F ESCF= 2.939240 Diff=-0.160D-08 RMSDP= 0.180D-06. 4-point extrapolation. It= 26 PL= 0.503D-07 DiagD=F ESCF= 2.939240 Diff= 0.476D-09 RMSDP= 0.101D-06. It= 27 PL= 0.477D-07 DiagD=F ESCF= 2.939240 Diff=-0.435D-10 RMSDP= 0.251D-06. It= 28 PL= 0.371D-07 DiagD=F ESCF= 2.939240 Diff=-0.221D-09 RMSDP= 0.233D-07. Energy= 0.108017201434 NIter= 29. Dipole moment= -0.141381 0.006051 0.065850 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004797074 -0.005288828 -0.003905440 2 1 -0.000431309 0.000428465 0.000256431 3 6 -0.005962052 0.002700798 0.002724289 4 1 0.003400772 -0.000432411 0.001719291 5 6 0.005183691 -0.014696570 0.020250097 6 1 0.000707062 0.000277582 -0.000701004 7 6 0.013691362 -0.017099097 0.004290243 8 1 0.000164196 0.000081243 -0.001057007 9 1 0.000609280 -0.000734957 -0.000517124 10 1 -0.000196398 0.002606927 -0.001004859 11 6 -0.012285687 0.015509966 -0.008861500 12 1 -0.000975085 0.000597047 -0.000000854 13 1 0.000291656 0.000045639 0.000129940 14 6 0.000851949 0.014677405 -0.011987456 15 1 -0.000367008 0.001575030 -0.000782636 16 1 0.000114642 -0.000248240 -0.000552412 ------------------------------------------------------------------- Cartesian Forces: Max 0.020250097 RMS 0.006659803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052165760 RMS 0.022397930 Search for a local minimum. Step number 17 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1809170E-02 0.1835387E-01 0.9857161E-01 Update second derivatives using D2CorL and points 16 17 Trust test=-2.89D-01 RLast= 9.01D-02 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.55485. Iteration 1 RMS(Cart)= 0.04142269 RMS(Int)= 0.00066498 Iteration 2 RMS(Cart)= 0.00408534 RMS(Int)= 0.00003437 Iteration 3 RMS(Cart)= 0.00001786 RMS(Int)= 0.00003399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003399 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07997 0.00042 0.00131 0.00000 0.00131 2.08128 R2 2.69232 -0.02221 0.00023 0.00000 0.00023 2.69254 R3 2.58054 -0.01942 0.00200 0.00000 0.00200 2.58254 R4 2.07372 0.00330 0.00171 0.00000 0.00171 2.07543 R5 2.56281 -0.00609 0.00218 0.00000 0.00218 2.56499 R6 2.07849 -0.03071 0.00097 0.00000 0.00097 2.07946 R7 2.07863 -0.00082 -0.00064 0.00000 -0.00064 2.07799 R8 4.15740 0.02157 0.00000 0.00000 0.00000 4.15740 R9 4.48239 0.00148 0.02130 0.00000 0.02130 4.50369 R10 5.00844 0.05122 0.00849 0.00000 0.00849 5.01694 R11 2.07475 -0.03002 0.00256 0.00000 0.00256 2.07731 R12 2.07755 0.00025 -0.00032 0.00000 -0.00032 2.07723 R13 4.15740 0.02184 0.00000 0.00000 0.00000 4.15740 R14 4.50885 0.00153 -0.01379 0.00000 -0.01379 4.49506 R15 5.03406 0.05186 0.00422 0.00000 0.00422 5.03828 R16 2.07739 -0.00098 -0.00062 0.00000 -0.00062 2.07677 R17 2.07888 -0.00011 -0.00108 0.00000 -0.00108 2.07780 R18 2.56387 0.02200 0.00151 0.00000 0.00151 2.56537 R19 2.07690 -0.00022 -0.00054 0.00000 -0.00054 2.07635 R20 2.07649 0.00024 0.00243 0.00000 0.00243 2.07892 A1 2.04628 0.02178 -0.00114 0.00000 -0.00109 2.04519 A2 2.10438 0.02451 -0.00009 0.00000 -0.00003 2.10434 A3 2.12135 -0.05043 -0.00214 0.00000 -0.00208 2.11927 A4 2.03751 0.02107 0.00216 0.00000 0.00224 2.03974 A5 2.11875 -0.05217 -0.00198 0.00000 -0.00191 2.11684 A6 2.10635 0.02613 0.00397 0.00000 0.00404 2.11039 A7 2.10593 0.01600 -0.00305 0.00000 -0.00304 2.10289 A8 2.13671 -0.00359 0.00141 0.00000 0.00141 2.13812 A9 2.00239 -0.00487 0.00297 0.00000 0.00297 2.00536 A10 2.10540 0.01978 -0.00643 0.00000 -0.00633 2.09908 A11 2.13969 -0.00364 -0.00118 0.00000 -0.00108 2.13861 A12 2.00850 -0.00522 0.00032 0.00000 0.00042 2.00892 A13 2.01102 0.00007 0.00052 0.00000 0.00052 2.01154 A14 2.12762 -0.00050 0.00092 0.00000 0.00092 2.12854 A15 2.11246 0.00068 -0.00092 0.00000 -0.00092 2.11154 A16 2.11795 0.00058 0.00293 0.00000 0.00295 2.12090 A17 2.12495 -0.00099 -0.00226 0.00000 -0.00223 2.12272 A18 2.01211 0.00019 -0.00421 0.00000 -0.00418 2.00793 D1 -0.01444 -0.00006 0.01434 0.00000 0.01435 -0.00008 D2 -2.94082 0.02186 -0.01002 0.00000 -0.01002 -2.95084 D3 2.96788 -0.02675 -0.00684 0.00000 -0.00684 2.96103 D4 -0.00227 0.02315 -0.00986 0.00000 -0.00987 -0.01214 D5 -2.83507 -0.00580 -0.01567 0.00000 -0.01567 -2.85074 D6 -2.97934 0.05129 0.01214 0.00000 0.01215 -2.96720 D7 2.96439 -0.04871 0.01418 0.00000 0.01419 2.97859 D8 -0.44899 -0.00030 -0.01542 0.00000 -0.01545 -0.46443 D9 0.04642 -0.02480 -0.01092 0.00000 -0.01090 0.03552 D10 -0.01081 0.00098 0.00186 0.00000 0.00186 -0.00895 D11 2.86607 0.00000 -0.01426 0.00000 -0.01426 2.85181 D12 -2.87003 -0.00012 -0.00049 0.00000 -0.00049 -2.87051 Item Value Threshold Converged? Maximum Force 0.052166 0.000450 NO RMS Force 0.022426 0.000300 NO Maximum Displacement 0.103412 0.001800 NO RMS Displacement 0.037884 0.001200 NO Predicted change in Energy=-2.425254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108034 0.220011 -0.190939 2 1 0 -0.133897 0.625628 0.832688 3 6 0 1.147767 0.231304 -0.863979 4 1 0 2.002768 0.644901 -0.312522 5 6 0 -1.267646 -0.075113 -0.851129 6 1 0 -2.242166 0.078259 -0.363614 7 6 0 1.238801 -0.039485 -2.190909 8 1 0 2.185577 0.121868 -2.725665 9 1 0 0.507220 -0.668681 -2.717397 10 1 0 -1.292493 -0.716489 -1.743988 11 6 0 -0.026257 1.594014 -2.946761 12 1 0 0.798389 2.253924 -2.643066 13 1 0 0.075169 1.145798 -3.945644 14 6 0 -1.216634 1.584681 -2.294209 15 1 0 -1.401418 2.233635 -1.427038 16 1 0 -2.116989 1.139470 -2.742996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101366 0.000000 3 C 1.424833 2.162599 0.000000 4 H 2.156571 2.424297 1.098268 0.000000 5 C 1.366619 2.147478 2.434806 3.391773 0.000000 6 H 2.145794 2.485065 3.430079 4.282891 1.100402 7 C 2.425115 3.386564 1.357335 2.140179 2.842280 8 H 3.419813 4.277336 2.134221 2.475932 3.934137 9 H 2.747963 3.832671 2.157645 3.121791 2.642996 10 H 2.166088 3.127759 2.761811 3.842033 1.099626 11 C 3.080442 3.903023 2.751961 3.457885 2.952745 12 H 3.312300 3.949857 2.716285 3.077485 3.592207 13 H 3.871492 4.811106 3.388720 4.143200 3.587450 14 C 2.741361 3.445226 3.076944 3.895487 2.200000 15 H 2.693597 3.049370 3.290093 3.918508 2.383251 16 H 3.375544 4.120946 3.874803 4.808762 2.403280 6 7 8 9 10 6 H 0.000000 7 C 3.933193 0.000000 8 H 5.018575 1.099265 0.000000 9 H 3.695584 1.099221 1.855241 0.000000 10 H 1.854437 2.658105 3.709919 2.046650 0.000000 11 C 3.725643 2.200000 2.666140 2.336020 2.896280 12 H 4.378858 2.378684 2.544951 2.938014 3.742123 13 H 4.397797 2.416201 2.643975 2.233292 3.191536 14 C 2.654849 2.945802 3.728407 2.868519 2.367252 15 H 2.546247 3.566698 4.360336 3.705585 2.969100 16 H 2.608313 3.599452 4.421299 3.186932 2.263271 11 12 13 14 15 11 C 0.000000 12 H 1.098978 0.000000 13 H 1.099523 1.856798 0.000000 14 C 1.357538 2.151721 2.142104 0.000000 15 H 2.147031 2.513620 3.115618 1.098759 0.000000 16 H 2.149254 3.122727 2.500392 1.100119 1.854989 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 1.248163 0.710525 -0.296747 2 1 0 1.804861 1.212671 -1.103558 3 6 0 1.251492 -0.714298 -0.292751 4 1 0 1.810437 -1.211610 -1.096775 5 6 0 0.421181 1.423436 0.525144 6 1 0 0.309843 2.510807 0.398211 7 6 0 0.423838 -1.418838 0.520250 8 1 0 0.327943 -2.507732 0.404066 9 1 0 0.044319 -1.015974 1.469962 10 1 0 0.062334 1.030522 1.487446 11 6 0 -1.499936 -0.680491 -0.250422 12 1 0 -1.266061 -1.271056 -1.147244 13 1 0 -1.985109 -1.237021 0.564337 14 6 0 -1.492772 0.676979 -0.261993 15 1 0 -1.243627 1.242356 -1.170589 16 1 0 -1.976735 1.263164 0.533261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408368 3.7702569 2.4154068 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 124.7163670937 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= 0.693D+00 DiagD=T ESCF= 8.698981 Diff= 0.436D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.330867 Diff=-0.537D+01 RMSDP= 0.591D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 2.966706 Diff=-0.364D+00 RMSDP= 0.255D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 2.918538 Diff=-0.482D-01 RMSDP= 0.345D-03. It= 5 PL= 0.557D-03 DiagD=F ESCF= 2.930628 Diff= 0.121D-01 RMSDP= 0.198D-03. It= 6 PL= 0.230D-03 DiagD=F ESCF= 2.930403 Diff=-0.226D-03 RMSDP= 0.221D-03. It= 7 PL= 0.532D-04 DiagD=F ESCF= 2.930210 Diff=-0.193D-03 RMSDP= 0.508D-04. It= 8 PL= 0.278D-04 DiagD=F ESCF= 2.930268 Diff= 0.581D-04 RMSDP= 0.351D-04. 3-point extrapolation. It= 9 PL= 0.170D-04 DiagD=F ESCF= 2.930262 Diff=-0.608D-05 RMSDP= 0.575D-04. It= 10 PL= 0.615D-04 DiagD=F ESCF= 2.930252 Diff=-0.100D-04 RMSDP= 0.518D-04. It= 11 PL= 0.251D-04 DiagD=F ESCF= 2.930268 Diff= 0.167D-04 RMSDP= 0.360D-04. It= 12 PL= 0.155D-04 DiagD=F ESCF= 2.930262 Diff=-0.638D-05 RMSDP= 0.623D-04. It= 13 PL= 0.254D-05 DiagD=F ESCF= 2.930250 Diff=-0.123D-04 RMSDP= 0.626D-05. 4-point extrapolation. It= 14 PL= 0.156D-05 DiagD=F ESCF= 2.930256 Diff= 0.653D-05 RMSDP= 0.433D-05. It= 15 PL= 0.233D-05 DiagD=F ESCF= 2.930256 Diff=-0.365D-07 RMSDP= 0.209D-04. It= 16 PL= 0.176D-05 DiagD=F ESCF= 2.930255 Diff=-0.137D-05 RMSDP= 0.481D-05. It= 17 PL= 0.130D-05 DiagD=F ESCF= 2.930256 Diff= 0.134D-05 RMSDP= 0.337D-05. 3-point extrapolation. It= 18 PL= 0.899D-06 DiagD=F ESCF= 2.930256 Diff=-0.557D-07 RMSDP= 0.706D-05. It= 19 PL= 0.359D-05 DiagD=F ESCF= 2.930256 Diff=-0.403D-07 RMSDP= 0.430D-05. It= 20 PL= 0.120D-05 DiagD=F ESCF= 2.930256 Diff= 0.737D-07 RMSDP= 0.301D-05. It= 21 PL= 0.810D-06 DiagD=F ESCF= 2.930256 Diff=-0.442D-07 RMSDP= 0.652D-05. It= 22 PL= 0.106D-06 DiagD=F ESCF= 2.930256 Diff=-0.125D-06 RMSDP= 0.134D-06. It= 23 PL= 0.799D-07 DiagD=F ESCF= 2.930256 Diff= 0.829D-07 RMSDP= 0.891D-07. Energy= 0.107687037243 NIter= 24. Dipole moment= -0.153119 0.005836 0.055740 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005763631 -0.001615304 -0.006115698 2 1 -0.000475422 -0.000347485 0.000045561 3 6 -0.006417700 0.001265740 0.002156945 4 1 0.002526840 0.000038165 0.000885404 5 6 0.005590271 -0.014507348 0.020624631 6 1 0.000969354 0.000067002 -0.000985598 7 6 0.015654519 -0.017400990 0.005432194 8 1 -0.000836997 0.000387892 -0.001151019 9 1 0.000322475 -0.000474244 -0.000589121 10 1 -0.000111580 0.000951014 -0.000143555 11 6 -0.012719392 0.014866171 -0.006888040 12 1 -0.000795726 0.000609322 0.000226953 13 1 0.000312067 -0.000005050 -0.000226016 14 6 0.000855202 0.015305497 -0.012785563 15 1 0.000155690 0.001036473 -0.000271591 16 1 0.000734029 -0.000176856 -0.000215488 ------------------------------------------------------------------- Cartesian Forces: Max 0.020624631 RMS 0.006785458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022253468 RMS 0.004803466 Search for a local minimum. Step number 18 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 11 1 0.2418270E-02 0.6434938E-01 0.3758031E-01 10 1 -0.3153537E-02 0.1675790 0.1881821E-01 9 1 0.1628599E-03 0.9106341E-02 0.1788423E-01 8 1 0.9235605E-03 0.6263961E-02 0.1474403 7 1 0.1848915E-03 0.9562059E-02 0.1933594E-01 6 1 -0.5022327E-04 0.1640891E-01 0.3060731E-02 5 1 0.1503522E-03 0.1218797E-02 0.1233611 4 1 0.1226117E-03 0.2038486E-02 0.6014839E-01 3 1 0.2257284E-03 0.2619133E-02 0.8618439E-01 2 1 -0.1569821E-03 0.1823107E-02 0.8610690E-01 Update second derivatives using D2CorL and points 9 8 10 11 13 12 14 15 17 16 18 RFO step: Lambda= 1.10208254D-04. Quartic linear search produced a step of -0.00668. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.855 Iteration 1 RMS(Cart)= 0.02824124 RMS(Int)= 0.00053002 Iteration 2 RMS(Cart)= 0.00255342 RMS(Int)= 0.00027754 Iteration 3 RMS(Cart)= 0.00000861 RMS(Int)= 0.00027753 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00027753 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08128 -0.00007 0.00001 -0.00364 -0.00363 2.07764 R2 2.69254 -0.00025 0.00000 -0.00310 -0.00310 2.68945 R3 2.58254 -0.00903 0.00001 -0.02883 -0.02882 2.55371 R4 2.07543 0.00243 0.00001 -0.00144 -0.00143 2.07399 R5 2.56499 0.00361 0.00001 -0.00328 -0.00327 2.56172 R6 2.07946 -0.00069 0.00001 -0.00346 -0.00345 2.07600 R7 2.07799 -0.00044 0.00000 0.00164 0.00163 2.07962 R8 4.15740 0.02215 0.00000 0.00000 0.00000 4.15740 R9 4.50369 0.00049 0.00011 -0.02128 -0.02117 4.48252 R10 5.01694 -0.00102 0.00005 -0.02702 -0.02698 4.98996 R11 2.07731 -0.00047 0.00001 -0.00456 -0.00455 2.07276 R12 2.07723 0.00034 0.00000 0.00160 0.00160 2.07883 R13 4.15740 0.02225 0.00000 0.00000 0.00000 4.15740 R14 4.49506 0.00141 -0.00007 0.04920 0.04913 4.54419 R15 5.03828 0.00061 0.00002 -0.04716 -0.04713 4.99114 R16 2.07677 -0.00072 0.00000 0.00204 0.00203 2.07880 R17 2.07780 0.00024 -0.00001 0.00407 0.00406 2.08186 R18 2.56537 -0.00140 0.00001 -0.01229 -0.01228 2.55309 R19 2.07635 0.00018 0.00000 0.00086 0.00085 2.07721 R20 2.07892 -0.00044 0.00001 -0.00853 -0.00852 2.07040 A1 2.04519 -0.00083 -0.00001 0.00206 0.00205 2.04725 A2 2.10434 -0.00234 0.00000 -0.00381 -0.00383 2.10051 A3 2.11927 0.00322 -0.00001 0.00321 0.00319 2.12246 A4 2.03974 -0.00120 0.00001 -0.00205 -0.00204 2.03770 A5 2.11684 0.00394 -0.00001 0.01750 0.01748 2.13433 A6 2.11039 -0.00236 0.00002 -0.01483 -0.01481 2.09558 A7 2.10289 0.00009 -0.00002 0.02072 0.01959 2.12248 A8 2.13812 0.00035 0.00001 0.00116 0.00005 2.13817 A9 2.00536 -0.00013 0.00002 0.00015 -0.00097 2.00438 A10 2.09908 0.00149 -0.00004 0.01134 0.01127 2.11035 A11 2.13861 -0.00008 -0.00001 -0.00064 -0.00068 2.13793 A12 2.00892 -0.00140 0.00000 -0.00646 -0.00650 2.00242 A13 2.01154 0.00012 0.00000 -0.00215 -0.00216 2.00938 A14 2.12854 -0.00070 0.00000 -0.00479 -0.00480 2.12374 A15 2.11154 0.00075 0.00000 0.00492 0.00491 2.11645 A16 2.12090 -0.00018 0.00002 -0.00977 -0.00981 2.11109 A17 2.12272 -0.00063 -0.00001 0.00090 0.00082 2.12355 A18 2.00793 0.00065 -0.00002 0.01427 0.01418 2.02212 D1 -0.00008 -0.00032 0.00008 0.00163 0.00167 0.00158 D2 -2.95084 -0.00225 -0.00005 -0.00023 -0.00031 -2.95115 D3 2.96103 -0.00028 -0.00004 0.01028 0.01031 2.97134 D4 -0.01214 -0.00024 -0.00005 0.03853 0.03861 0.02647 D5 -2.85074 -0.00149 -0.00008 -0.05000 -0.05027 -2.90102 D6 -2.96720 -0.00046 0.00007 0.02896 0.02908 -2.93811 D7 2.97859 -0.00025 0.00008 -0.03044 -0.03040 2.94819 D8 -0.46443 -0.00044 -0.00008 -0.01438 -0.01445 -0.47888 D9 0.03552 -0.00243 -0.00006 -0.03395 -0.03399 0.00153 D10 -0.00895 0.00085 0.00001 0.00095 0.00095 -0.00800 D11 2.85181 0.00028 -0.00008 0.02668 0.02662 2.87843 D12 -2.87051 0.00006 0.00000 0.01006 0.01005 -2.86046 Item Value Threshold Converged? Maximum Force 0.009025 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.098864 0.001800 NO RMS Displacement 0.028167 0.001200 NO Predicted change in Energy=-3.797881D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120771 0.222993 -0.191610 2 1 0 -0.141526 0.631796 0.828793 3 6 0 1.129410 0.228550 -0.871684 4 1 0 1.987183 0.641121 -0.325297 5 6 0 -1.273082 -0.077979 -0.830193 6 1 0 -2.252372 0.097773 -0.364396 7 6 0 1.234995 -0.044917 -2.195214 8 1 0 2.171602 0.138923 -2.735646 9 1 0 0.516556 -0.687832 -2.724985 10 1 0 -1.299707 -0.685596 -1.747346 11 6 0 -0.019158 1.599080 -2.946462 12 1 0 0.793403 2.275948 -2.643617 13 1 0 0.086342 1.162115 -3.952253 14 6 0 -1.198735 1.567562 -2.288504 15 1 0 -1.379413 2.217037 -1.420287 16 1 0 -2.084570 1.087153 -2.718466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099442 0.000000 3 C 1.423195 2.160904 0.000000 4 H 2.153178 2.421448 1.097510 0.000000 5 C 1.351367 2.129891 2.422323 3.376589 0.000000 6 H 2.142255 2.482852 3.422118 4.274410 1.098574 7 C 2.433989 3.390777 1.355605 2.129090 2.855665 8 H 3.425516 4.277699 2.137418 2.469007 3.942543 9 H 2.766545 3.847574 2.156402 3.112453 2.676744 10 H 2.153076 3.116632 2.739170 3.819168 1.100490 11 C 3.081095 3.899123 2.739026 3.437091 2.977153 12 H 3.326060 3.954107 2.728459 3.077723 3.619370 13 H 3.881659 4.815762 3.383702 4.127886 3.623965 14 C 2.714191 3.422117 3.036542 3.855197 2.200000 15 H 2.658954 3.017236 3.247959 3.875111 2.372048 16 H 3.314857 4.070112 3.804927 4.743983 2.362545 6 7 8 9 10 6 H 0.000000 7 C 3.941317 0.000000 8 H 5.019568 1.096858 0.000000 9 H 3.722434 1.100068 1.850085 0.000000 10 H 1.853049 2.652502 3.702236 2.062666 0.000000 11 C 3.729374 2.200000 2.641199 2.359239 2.880526 12 H 4.383610 2.404679 2.544558 2.977793 3.735659 13 H 4.413063 2.421470 2.622091 2.261321 3.193240 14 C 2.640572 2.920930 3.687833 2.866973 2.319433 15 H 2.523538 3.542891 4.319542 3.706103 2.922089 16 H 2.559038 3.546109 4.360554 3.149043 2.168346 11 12 13 14 15 11 C 0.000000 12 H 1.100055 0.000000 13 H 1.101674 1.858248 0.000000 14 C 1.351037 2.143952 2.140997 0.000000 15 H 2.135738 2.494221 3.110008 1.099211 0.000000 16 H 2.140088 3.114733 2.498141 1.095611 1.859880 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 -1.345052 -0.492718 -0.299484 2 1 0 -1.976039 -0.886225 -1.109287 3 6 0 -1.095580 0.908398 -0.288541 4 1 0 -1.554536 1.498195 -1.092300 5 6 0 -0.679456 -1.337040 0.519231 6 1 0 -0.728710 -2.426418 0.386216 7 6 0 -0.167354 1.472331 0.522656 8 1 0 0.135781 2.518145 0.390444 9 1 0 0.126524 1.026040 1.484223 10 1 0 -0.222141 -1.006845 1.464171 11 6 0 1.598636 0.416083 -0.255560 12 1 0 1.485565 1.024039 -1.165353 13 1 0 2.181999 0.886500 0.551955 14 6 0 1.336539 -0.909279 -0.250694 15 1 0 0.992971 -1.421052 -1.160812 16 1 0 1.672189 -1.559033 0.565101 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3384795 3.8119180 2.4294269 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 125.0621323721 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= 102.764839 Diff= 0.984D+02 RMSDP= 0.243D+00. It= 2 PL= 0.427D-01 DiagD=T ESCF= 19.872894 Diff=-0.829D+02 RMSDP= 0.453D-01. It= 3 PL= 0.227D-01 DiagD=F ESCF= 6.149219 Diff=-0.137D+02 RMSDP= 0.406D-01. It= 4 PL= 0.108D-01 DiagD=F ESCF= -0.495378 Diff=-0.664D+01 RMSDP= 0.692D-02. It= 5 PL= 0.441D-02 DiagD=F ESCF= 2.992800 Diff= 0.349D+01 RMSDP= 0.282D-02. It= 6 PL= 0.140D-02 DiagD=F ESCF= 2.948844 Diff=-0.440D-01 RMSDP= 0.159D-02. It= 7 PL= 0.566D-03 DiagD=F ESCF= 2.937810 Diff=-0.110D-01 RMSDP= 0.615D-03. It= 8 PL= 0.295D-03 DiagD=F ESCF= 2.938270 Diff= 0.460D-03 RMSDP= 0.386D-03. 3-point extrapolation. It= 9 PL= 0.180D-03 DiagD=F ESCF= 2.937585 Diff=-0.685D-03 RMSDP= 0.629D-03. It= 10 PL= 0.804D-03 DiagD=F ESCF= 2.936238 Diff=-0.135D-02 RMSDP= 0.500D-03. It= 11 PL= 0.316D-03 DiagD=F ESCF= 2.938511 Diff= 0.227D-02 RMSDP= 0.427D-03. It= 12 PL= 0.205D-03 DiagD=F ESCF= 2.937694 Diff=-0.817D-03 RMSDP= 0.675D-03. It= 13 PL= 0.468D-04 DiagD=F ESCF= 2.936302 Diff=-0.139D-02 RMSDP= 0.925D-04. It= 14 PL= 0.455D-04 DiagD=F ESCF= 2.937051 Diff= 0.749D-03 RMSDP= 0.304D-04. It= 15 PL= 0.158D-04 DiagD=F ESCF= 2.937046 Diff=-0.458D-05 RMSDP= 0.313D-04. It= 16 PL= 0.511D-05 DiagD=F ESCF= 2.937043 Diff=-0.363D-05 RMSDP= 0.930D-05. It= 17 PL= 0.267D-05 DiagD=F ESCF= 2.937044 Diff= 0.802D-06 RMSDP= 0.542D-05. 3-point extrapolation. It= 18 PL= 0.162D-05 DiagD=F ESCF= 2.937043 Diff=-0.135D-06 RMSDP= 0.103D-04. It= 19 PL= 0.743D-05 DiagD=F ESCF= 2.937043 Diff=-0.159D-06 RMSDP= 0.636D-05. It= 20 PL= 0.266D-05 DiagD=F ESCF= 2.937044 Diff= 0.283D-06 RMSDP= 0.536D-05. It= 21 PL= 0.180D-05 DiagD=F ESCF= 2.937043 Diff=-0.129D-06 RMSDP= 0.904D-05. It= 22 PL= 0.508D-06 DiagD=F ESCF= 2.937043 Diff=-0.244D-06 RMSDP= 0.996D-06. It= 23 PL= 0.508D-06 DiagD=F ESCF= 2.937043 Diff= 0.143D-06 RMSDP= 0.257D-06. It= 24 PL= 0.166D-06 DiagD=F ESCF= 2.937043 Diff=-0.347D-09 RMSDP= 0.216D-06. It= 25 PL= 0.408D-07 DiagD=F ESCF= 2.937043 Diff=-0.177D-09 RMSDP= 0.684D-07. Energy= 0.107936466763 NIter= 26. Dipole moment= 0.154784 -0.031927 0.052118 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004574117 -0.000626420 0.002534549 2 1 0.000545312 0.000453081 0.002047830 3 6 0.000326581 0.001358347 0.001557230 4 1 0.002996275 0.001116829 0.001979518 5 6 -0.007753903 -0.017528331 0.010252726 6 1 0.000185934 -0.001282126 0.000939703 7 6 0.012355316 -0.018340253 0.004858614 8 1 0.001247168 -0.000056530 -0.000742415 9 1 -0.000267139 0.000662996 -0.000523310 10 1 -0.000484413 -0.002228303 0.001290424 11 6 -0.007263878 0.015679956 -0.011632761 12 1 -0.000494096 -0.000383311 -0.000020547 13 1 0.000574080 -0.000246834 0.001413385 14 6 -0.002633434 0.019830939 -0.011455820 15 1 -0.001092710 0.001009336 -0.000342313 16 1 -0.002815209 0.000580625 -0.002156812 ------------------------------------------------------------------- Cartesian Forces: Max 0.019830939 RMS 0.006506074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021253336 RMS 0.005330405 Search for a local minimum. Step number 19 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1273014E-02 0.3037387E-02 0.4191149 Update second derivatives using D2CorL and points 18 19 Trust test=-6.57D-01 RLast= 1.28D-01 DXMaxT set to 5.00D-02 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.63565. Iteration 1 RMS(Cart)= 0.01797738 RMS(Int)= 0.00017750 Iteration 2 RMS(Cart)= 0.00100577 RMS(Int)= 0.00006400 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00006399 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006399 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07764 0.00206 0.00231 0.00000 0.00231 2.07996 R2 2.68945 0.00254 0.00197 0.00000 0.00197 2.69142 R3 2.55371 0.01060 0.01832 0.00000 0.01832 2.57203 R4 2.07399 0.00375 0.00091 0.00000 0.00091 2.07490 R5 2.56172 0.00225 0.00208 0.00000 0.00208 2.56380 R6 2.07600 0.00344 0.00220 0.00000 0.00220 2.07820 R7 2.07962 0.00017 -0.00104 0.00000 -0.00104 2.07859 R8 4.15740 0.02125 0.00000 0.00000 0.00000 4.15740 R9 4.48252 -0.00047 0.01346 0.00000 0.01346 4.49598 R10 4.98996 -0.00593 0.01715 0.00000 0.01715 5.00711 R11 2.07276 -0.00218 0.00289 0.00000 0.00289 2.07565 R12 2.07883 0.00004 -0.00102 0.00000 -0.00102 2.07781 R13 4.15740 0.02112 0.00000 0.00000 0.00000 4.15740 R14 4.54419 0.00051 -0.03123 0.00000 -0.03123 4.51296 R15 4.99114 0.00625 0.02996 0.00000 0.02996 5.02110 R16 2.07880 -0.00081 -0.00129 0.00000 -0.00129 2.07751 R17 2.08186 -0.00114 -0.00258 0.00000 -0.00258 2.07928 R18 2.55309 0.00732 0.00781 0.00000 0.00781 2.56090 R19 2.07721 0.00069 -0.00054 0.00000 -0.00054 2.07666 R20 2.07040 0.00287 0.00541 0.00000 0.00541 2.07582 A1 2.04725 -0.00202 -0.00131 0.00000 -0.00131 2.04594 A2 2.10051 -0.00143 0.00243 0.00000 0.00244 2.10295 A3 2.12246 0.00309 -0.00203 0.00000 -0.00203 2.12043 A4 2.03770 0.00072 0.00130 0.00000 0.00130 2.03900 A5 2.13433 -0.00231 -0.01111 0.00000 -0.01111 2.12321 A6 2.09558 0.00177 0.00942 0.00000 0.00942 2.10499 A7 2.12248 -0.00312 -0.01245 0.00000 -0.01220 2.11028 A8 2.13817 0.00083 -0.00003 0.00000 0.00022 2.13839 A9 2.00438 0.00032 0.00062 0.00000 0.00088 2.00527 A10 2.11035 0.00231 -0.00716 0.00000 -0.00715 2.10319 A11 2.13793 -0.00010 0.00044 0.00000 0.00044 2.13837 A12 2.00242 -0.00096 0.00413 0.00000 0.00414 2.00656 A13 2.00938 0.00015 0.00137 0.00000 0.00138 2.01075 A14 2.12374 0.00020 0.00305 0.00000 0.00305 2.12679 A15 2.11645 0.00111 -0.00312 0.00000 -0.00312 2.11333 A16 2.11109 0.00012 0.00624 0.00000 0.00625 2.11734 A17 2.12355 -0.00103 -0.00052 0.00000 -0.00051 2.12304 A18 2.02212 -0.00078 -0.00902 0.00000 -0.00900 2.01311 D1 0.00158 -0.00102 -0.00106 0.00000 -0.00105 0.00054 D2 -2.95115 -0.00232 0.00020 0.00000 0.00021 -2.95095 D3 2.97134 -0.00358 -0.00655 0.00000 -0.00657 2.96477 D4 0.02647 -0.00687 -0.02454 0.00000 -0.02458 0.00189 D5 -2.90102 0.00462 0.03196 0.00000 0.03201 -2.86900 D6 -2.93811 -0.00420 -0.01849 0.00000 -0.01850 -2.95662 D7 2.94819 -0.00361 0.01932 0.00000 0.01933 2.96752 D8 -0.47888 0.00160 0.00919 0.00000 0.00918 -0.46970 D9 0.00153 -0.00483 0.02160 0.00000 0.02160 0.02313 D10 -0.00800 0.00453 -0.00060 0.00000 -0.00060 -0.00860 D11 2.87843 -0.00365 -0.01692 0.00000 -0.01692 2.86151 D12 -2.86046 -0.00163 -0.00639 0.00000 -0.00639 -2.86685 Item Value Threshold Converged? Maximum Force 0.010598 0.000450 NO RMS Force 0.003301 0.000300 NO Maximum Displacement 0.062174 0.001800 NO RMS Displacement 0.017921 0.001200 NO Predicted change in Energy=-1.243090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.112572 0.220834 -0.190883 2 1 0 -0.136505 0.627198 0.831740 3 6 0 1.141193 0.230090 -0.866483 4 1 0 1.997280 0.642925 -0.316694 5 6 0 -1.269609 -0.075955 -0.843320 6 1 0 -2.246006 0.085628 -0.363780 7 6 0 1.237493 -0.041142 -2.192306 8 1 0 2.180671 0.128534 -2.729038 9 1 0 0.510565 -0.674989 -2.720301 10 1 0 -1.295239 -0.704798 -1.745411 11 6 0 -0.023772 1.595783 -2.947083 12 1 0 0.796505 2.262062 -2.644044 13 1 0 0.079044 1.151388 -3.948391 14 6 0 -1.210139 1.578392 -2.292320 15 1 0 -1.393336 2.227721 -1.424885 16 1 0 -2.105418 1.120054 -2.733968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100665 0.000000 3 C 1.424236 2.161982 0.000000 4 H 2.155335 2.423260 1.097992 0.000000 5 C 1.361062 2.141068 2.430260 3.386250 0.000000 6 H 2.144694 2.484464 3.427345 4.279985 1.099736 7 C 2.428374 3.388126 1.356705 2.136151 2.847198 8 H 3.421946 4.277512 2.135402 2.473385 3.937281 9 H 2.754769 3.838149 2.157198 3.118420 2.655357 10 H 2.161493 3.123874 2.753676 3.833832 1.099941 11 C 3.081397 3.902610 2.747937 3.451309 2.961863 12 H 3.318287 3.952766 2.721662 3.078964 3.602465 13 H 3.875759 4.813615 3.387493 4.138525 3.600930 14 C 2.731969 3.437617 3.062628 3.881461 2.200000 15 H 2.681550 3.038693 3.275085 3.903325 2.379169 16 H 3.353701 4.102901 3.849678 4.785708 2.388214 6 7 8 9 10 6 H 0.000000 7 C 3.936285 0.000000 8 H 5.019139 1.098388 0.000000 9 H 3.705457 1.099530 1.853370 0.000000 10 H 1.854086 2.656103 3.707278 2.052371 0.000000 11 C 3.727243 2.200000 2.657053 2.343790 2.890210 12 H 4.381020 2.388155 2.544618 2.951922 3.739677 13 H 4.403536 2.418257 2.636264 2.242782 3.191739 14 C 2.649647 2.936630 3.713543 2.867353 2.349320 15 H 2.538020 3.557799 4.345219 3.705222 2.951614 16 H 2.589902 3.580060 4.399284 3.172654 2.227941 11 12 13 14 15 11 C 0.000000 12 H 1.099370 0.000000 13 H 1.100307 1.857328 0.000000 14 C 1.355169 2.148892 2.141704 0.000000 15 H 2.142928 2.506578 3.113595 1.098924 0.000000 16 H 2.145923 3.119844 2.499536 1.098476 1.856794 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 -1.284897 -0.639468 -0.297469 2 1 0 -1.869131 -1.106354 -1.105027 3 6 0 -1.202761 0.782382 -0.290906 4 1 0 -1.730429 1.312910 -1.094456 5 6 0 -0.509652 -1.400217 0.522743 6 1 0 -0.451255 -2.490770 0.393500 7 6 0 -0.338660 1.441841 0.520938 8 1 0 -0.171760 2.520579 0.398768 9 1 0 0.013010 1.022883 1.474755 10 1 0 -0.115102 -1.025481 1.478657 11 6 0 1.538445 0.594104 -0.252249 12 1 0 1.345630 1.193057 -1.153744 13 1 0 2.058283 1.123870 0.560026 14 6 0 1.444224 -0.757774 -0.258046 15 1 0 1.162305 -1.306771 -1.167308 16 1 0 1.878257 -1.369127 0.544769 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3392325 3.7854481 2.4199614 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 124.8371877143 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= 9.021954 Diff= 0.469D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.395373 Diff=-0.563D+01 RMSDP= 0.650D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 2.979214 Diff=-0.416D+00 RMSDP= 0.314D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 2.912447 Diff=-0.668D-01 RMSDP= 0.524D-03. It= 5 PL= 0.576D-03 DiagD=F ESCF= 2.927701 Diff= 0.153D-01 RMSDP= 0.275D-03. It= 6 PL= 0.262D-03 DiagD=F ESCF= 2.927221 Diff=-0.480D-03 RMSDP= 0.275D-03. It= 7 PL= 0.601D-04 DiagD=F ESCF= 2.926894 Diff=-0.327D-03 RMSDP= 0.394D-04. It= 8 PL= 0.372D-04 DiagD=F ESCF= 2.927020 Diff= 0.126D-03 RMSDP= 0.265D-04. 3-point extrapolation. It= 9 PL= 0.235D-04 DiagD=F ESCF= 2.927016 Diff=-0.356D-05 RMSDP= 0.410D-04. It= 10 PL= 0.903D-04 DiagD=F ESCF= 2.927009 Diff=-0.716D-05 RMSDP= 0.416D-04. It= 11 PL= 0.376D-04 DiagD=F ESCF= 2.927021 Diff= 0.116D-04 RMSDP= 0.282D-04. It= 12 PL= 0.232D-04 DiagD=F ESCF= 2.927017 Diff=-0.397D-05 RMSDP= 0.457D-04. It= 13 PL= 0.239D-05 DiagD=F ESCF= 2.927010 Diff=-0.681D-05 RMSDP= 0.521D-05. It= 14 PL= 0.125D-05 DiagD=F ESCF= 2.927014 Diff= 0.343D-05 RMSDP= 0.360D-05. 3-point extrapolation. It= 15 PL= 0.888D-06 DiagD=F ESCF= 2.927013 Diff=-0.634D-07 RMSDP= 0.739D-05. It= 16 PL= 0.355D-05 DiagD=F ESCF= 2.927013 Diff=-0.482D-07 RMSDP= 0.463D-05. It= 17 PL= 0.121D-05 DiagD=F ESCF= 2.927013 Diff= 0.876D-07 RMSDP= 0.323D-05. It= 18 PL= 0.809D-06 DiagD=F ESCF= 2.927013 Diff=-0.509D-07 RMSDP= 0.698D-05. It= 19 PL= 0.102D-06 DiagD=F ESCF= 2.927013 Diff=-0.143D-06 RMSDP= 0.120D-06. It= 20 PL= 0.860D-07 DiagD=F ESCF= 2.927013 Diff= 0.955D-07 RMSDP= 0.792D-07. Energy= 0.107567867389 NIter= 21. Dipole moment= 0.154326 -0.014629 0.054415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002194058 -0.001289818 -0.003052525 2 1 -0.000109478 -0.000058633 0.000770506 3 6 -0.003973192 0.001308570 0.001911536 4 1 0.002695326 0.000428168 0.001283837 5 6 0.000904873 -0.015576950 0.016859893 6 1 0.000718067 -0.000427121 -0.000287862 7 6 0.014445970 -0.017719230 0.005228364 8 1 -0.000084757 0.000214981 -0.000996663 9 1 0.000115947 -0.000072854 -0.000555498 10 1 -0.000241374 -0.000164958 0.000398452 11 6 -0.010755752 0.015117494 -0.008558971 12 1 -0.000687737 0.000236198 0.000142435 13 1 0.000406715 -0.000088535 0.000374668 14 6 -0.000402421 0.016953620 -0.012309312 15 1 -0.000296854 0.001022779 -0.000300836 16 1 -0.000541274 0.000116289 -0.000908022 ------------------------------------------------------------------- Cartesian Forces: Max 0.017719230 RMS 0.006433259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021819380 RMS 0.004624498 Search for a local minimum. Step number 20 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 13 1 0.4651807E-03 0.2770574E-01 0.1679005E-01 12 1 -0.8691100E-02 0.6891609E-01 0.1261113 11 1 0.1122348E-03 0.2339032E-01 0.4798342E-02 10 1 0.2071442E-03 0.2111161E-01 0.9811862E-02 9 1 0.1049435E-02 0.1777764E-01 0.5903121E-01 8 1 -0.4148722E-03 0.1831367E-01 0.2265369E-01 7 1 0.1148981E-03 0.2875609E-02 0.3995610E-01 6 1 0.4949035E-04 0.1712306E-02 0.2890276E-01 5 1 0.1940381E-03 0.2985847E-02 0.6498593E-01 4 1 -0.1163974E-03 0.2899294E-02 0.4014679E-01 3 1 -0.3078151E-05 0.1056674E-02 0.2913057E-02 2 1 -0.5683579E-05 0.7600574E-04 0.7477829E-01 Update second derivatives using D2CorL and points 9 8 10 11 13 12 14 15 17 16 19 18 20 RFO step: Lambda= 5.02560259D-05. Quartic linear search produced a step of 0.00010. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.812 Iteration 1 RMS(Cart)= 0.01475320 RMS(Int)= 0.00017319 Iteration 2 RMS(Cart)= 0.00021031 RMS(Int)= 0.00003931 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003931 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07996 0.00070 0.00000 -0.00109 -0.00109 2.07887 R2 2.69142 0.00092 0.00000 -0.00291 -0.00291 2.68850 R3 2.57203 -0.00201 0.00000 -0.00001 -0.00002 2.57202 R4 2.07490 0.00291 0.00000 0.00378 0.00378 2.07868 R5 2.56380 0.00317 0.00000 0.01024 0.01024 2.57404 R6 2.07820 0.00100 0.00000 -0.00382 -0.00382 2.07438 R7 2.07859 -0.00023 0.00000 -0.00190 -0.00190 2.07669 R8 4.15740 0.02182 0.00000 0.00000 0.00000 4.15740 R9 4.49598 0.00015 0.00000 0.05000 0.05000 4.54598 R10 5.00711 -0.00314 0.00000 -0.00767 -0.00767 4.99944 R11 2.07565 -0.00092 0.00000 -0.00369 -0.00369 2.07196 R12 2.07781 0.00023 0.00000 -0.00126 -0.00126 2.07655 R13 4.15740 0.02181 0.00000 0.00000 0.00000 4.15740 R14 4.51296 0.00109 0.00000 0.03568 0.03568 4.54864 R15 5.02110 0.00232 0.00000 -0.02701 -0.02701 4.99409 R16 2.07751 -0.00076 0.00000 -0.00233 -0.00233 2.07518 R17 2.07928 -0.00027 0.00000 -0.00100 -0.00100 2.07828 R18 2.56090 0.00155 0.00000 0.00778 0.00778 2.56868 R19 2.07666 0.00036 0.00000 -0.00177 -0.00177 2.07489 R20 2.07582 0.00076 0.00000 -0.00340 -0.00340 2.07242 A1 2.04594 -0.00142 0.00000 -0.00010 -0.00010 2.04584 A2 2.10295 -0.00221 0.00000 -0.00426 -0.00427 2.09869 A3 2.12043 0.00356 0.00000 0.00488 0.00487 2.12531 A4 2.03900 -0.00065 0.00000 0.00218 0.00216 2.04116 A5 2.12321 0.00205 0.00000 0.00521 0.00518 2.12840 A6 2.10499 -0.00105 0.00000 -0.00505 -0.00508 2.09991 A7 2.11028 -0.00130 0.00000 0.00714 0.00714 2.11742 A8 2.13839 0.00048 0.00000 -0.00383 -0.00383 2.13456 A9 2.00527 0.00006 0.00000 -0.00431 -0.00431 2.00095 A10 2.10319 0.00168 0.00000 0.00933 0.00926 2.11245 A11 2.13837 -0.00008 0.00000 -0.00066 -0.00073 2.13765 A12 2.00656 -0.00122 0.00000 -0.00318 -0.00326 2.00330 A13 2.01075 0.00013 0.00000 0.00021 0.00017 2.01092 A14 2.12679 -0.00038 0.00000 -0.00697 -0.00702 2.11977 A15 2.11333 0.00088 0.00000 0.00260 0.00255 2.11588 A16 2.11734 -0.00007 0.00000 -0.00208 -0.00221 2.11514 A17 2.12304 -0.00078 0.00000 -0.00637 -0.00649 2.11655 A18 2.01311 0.00011 0.00000 0.00187 0.00174 2.01486 D1 0.00054 -0.00057 0.00000 0.00409 0.00410 0.00464 D2 -2.95095 -0.00248 0.00000 -0.00913 -0.00915 -2.96010 D3 2.96477 -0.00130 0.00000 0.00687 0.00688 2.97165 D4 0.00189 -0.00280 0.00000 0.00556 0.00556 0.00745 D5 -2.86900 0.00069 0.00000 0.01071 0.01071 -2.85829 D6 -2.95662 -0.00215 0.00000 0.00223 0.00224 -2.95438 D7 2.96752 -0.00112 0.00000 -0.02349 -0.02352 2.94400 D8 -0.46970 0.00027 0.00000 -0.00133 -0.00131 -0.47101 D9 0.02313 -0.00316 0.00000 -0.03804 -0.03803 -0.01490 D10 -0.00860 0.00217 0.00000 -0.00345 -0.00347 -0.01207 D11 2.86151 -0.00111 0.00000 -0.03266 -0.03263 2.82887 D12 -2.86685 -0.00056 0.00000 0.01435 0.01434 -2.85251 Item Value Threshold Converged? Maximum Force 0.003556 0.000450 NO RMS Force 0.001566 0.000300 NO Maximum Displacement 0.045599 0.001800 NO RMS Displacement 0.014709 0.001200 NO Predicted change in Energy=-1.683818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111543 0.217900 -0.191393 2 1 0 -0.134956 0.617926 0.833121 3 6 0 1.141298 0.228082 -0.865444 4 1 0 2.001852 0.632063 -0.312066 5 6 0 -1.271900 -0.074309 -0.839969 6 1 0 -2.247834 0.087020 -0.364043 7 6 0 1.246355 -0.045764 -2.195614 8 1 0 2.179463 0.142823 -2.739595 9 1 0 0.524992 -0.683133 -2.725608 10 1 0 -1.299217 -0.705831 -1.738911 11 6 0 -0.023074 1.589436 -2.940375 12 1 0 0.785336 2.272910 -2.648418 13 1 0 0.085707 1.132775 -3.934929 14 6 0 -1.215379 1.581263 -2.287687 15 1 0 -1.403551 2.251851 -1.438879 16 1 0 -2.107396 1.128713 -2.737359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100090 0.000000 3 C 1.422694 2.160076 0.000000 4 H 2.156972 2.424376 1.099990 0.000000 5 C 1.361054 2.138004 2.432204 3.390442 0.000000 6 H 2.147249 2.485824 3.428924 4.284811 1.097715 7 C 2.435222 3.394369 1.362124 2.139620 2.860105 8 H 3.427489 4.283288 2.144178 2.482700 3.945584 9 H 2.763925 3.846146 2.161101 3.120262 2.674907 10 H 2.158393 3.118202 2.755222 3.837042 1.098937 11 C 3.073410 3.898157 2.741239 3.453245 2.956235 12 H 3.326324 3.963209 2.736244 3.103358 3.607236 13 H 3.858752 4.800840 3.369641 4.128857 3.588723 14 C 2.733434 3.440171 3.067214 3.892895 2.200000 15 H 2.713386 3.072626 3.301625 3.935757 2.405628 16 H 3.360797 4.110931 3.856063 4.797356 2.396957 6 7 8 9 10 6 H 0.000000 7 C 3.947359 0.000000 8 H 5.024671 1.096435 0.000000 9 H 3.722726 1.098862 1.849235 0.000000 10 H 1.848986 2.669120 3.717902 2.074084 0.000000 11 C 3.720793 2.200000 2.642758 2.347567 2.887959 12 H 4.381393 2.407036 2.547386 2.968489 3.747727 13 H 4.392066 2.400266 2.606269 2.225522 3.181349 14 C 2.645587 2.952258 3.714604 2.889317 2.353504 15 H 2.560192 3.587991 4.356357 3.740197 2.974691 16 H 2.595665 3.594514 4.398766 3.195684 2.239555 11 12 13 14 15 11 C 0.000000 12 H 1.098136 0.000000 13 H 1.099777 1.855937 0.000000 14 C 1.359287 2.147409 2.146479 0.000000 15 H 2.144528 2.500930 3.114560 1.097985 0.000000 16 H 2.144267 3.112073 2.498779 1.096677 1.855502 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 -1.258887 -0.687065 -0.296084 2 1 0 -1.828106 -1.178604 -1.098940 3 6 0 -1.230911 0.735354 -0.295168 4 1 0 -1.785446 1.245396 -1.096621 5 6 0 -0.456618 -1.420141 0.523325 6 1 0 -0.354300 -2.506033 0.399442 7 6 0 -0.395659 1.439311 0.518577 8 1 0 -0.250204 2.517532 0.382737 9 1 0 -0.033041 1.042787 1.477104 10 1 0 -0.081805 -1.030721 1.480159 11 6 0 1.508575 0.648893 -0.248972 12 1 0 1.317240 1.231816 -1.159738 13 1 0 1.992387 1.202690 0.568796 14 6 0 1.474161 -0.709939 -0.256230 15 1 0 1.242328 -1.267957 -1.172985 16 1 0 1.936970 -1.295382 0.547365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3182789 3.7874937 2.4143986 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 124.7112108829 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= 8.698080 Diff= 0.436D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.323230 Diff=-0.537D+01 RMSDP= 0.588D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.960311 Diff=-0.363D+00 RMSDP= 0.250D-02. It= 4 PL= 0.135D-02 DiagD=F ESCF= 2.913277 Diff=-0.470D-01 RMSDP= 0.296D-03. It= 5 PL= 0.540D-03 DiagD=F ESCF= 2.925275 Diff= 0.120D-01 RMSDP= 0.160D-03. It= 6 PL= 0.234D-03 DiagD=F ESCF= 2.925123 Diff=-0.152D-03 RMSDP= 0.171D-03. It= 7 PL= 0.478D-04 DiagD=F ESCF= 2.925005 Diff=-0.118D-03 RMSDP= 0.381D-04. It= 8 PL= 0.259D-04 DiagD=F ESCF= 2.925041 Diff= 0.368D-04 RMSDP= 0.264D-04. 3-point extrapolation. It= 9 PL= 0.164D-04 DiagD=F ESCF= 2.925038 Diff=-0.343D-05 RMSDP= 0.412D-04. It= 10 PL= 0.611D-04 DiagD=F ESCF= 2.925031 Diff=-0.692D-05 RMSDP= 0.406D-04. It= 11 PL= 0.255D-04 DiagD=F ESCF= 2.925042 Diff= 0.113D-04 RMSDP= 0.282D-04. It= 12 PL= 0.159D-04 DiagD=F ESCF= 2.925039 Diff=-0.391D-05 RMSDP= 0.464D-04. It= 13 PL= 0.205D-05 DiagD=F ESCF= 2.925032 Diff=-0.696D-05 RMSDP= 0.575D-05. 4-point extrapolation. It= 14 PL= 0.123D-05 DiagD=F ESCF= 2.925035 Diff= 0.340D-05 RMSDP= 0.401D-05. It= 15 PL= 0.196D-05 DiagD=F ESCF= 2.925035 Diff=-0.964D-07 RMSDP= 0.188D-04. It= 16 PL= 0.145D-05 DiagD=F ESCF= 2.925034 Diff=-0.107D-05 RMSDP= 0.431D-05. It= 17 PL= 0.105D-05 DiagD=F ESCF= 2.925035 Diff= 0.110D-05 RMSDP= 0.302D-05. 3-point extrapolation. It= 18 PL= 0.733D-06 DiagD=F ESCF= 2.925035 Diff=-0.447D-07 RMSDP= 0.640D-05. It= 19 PL= 0.293D-05 DiagD=F ESCF= 2.925035 Diff=-0.313D-07 RMSDP= 0.383D-05. It= 20 PL= 0.970D-06 DiagD=F ESCF= 2.925035 Diff= 0.575D-07 RMSDP= 0.269D-05. It= 21 PL= 0.636D-06 DiagD=F ESCF= 2.925035 Diff=-0.352D-07 RMSDP= 0.590D-05. It= 22 PL= 0.582D-07 DiagD=F ESCF= 2.925035 Diff=-0.102D-06 RMSDP= 0.110D-06. 4-point extrapolation. It= 23 PL= 0.577D-07 DiagD=F ESCF= 2.925035 Diff= 0.681D-07 RMSDP= 0.745D-07. Energy= 0.107495156046 NIter= 24. Dipole moment= 0.161953 -0.004853 0.053035 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001544644 -0.001200634 -0.002766186 2 1 0.000108247 0.000396826 0.001255615 3 6 -0.001347294 -0.000697612 -0.003374223 4 1 0.001314213 0.000516264 0.000482023 5 6 0.001594755 -0.014518617 0.014202102 6 1 -0.000089180 0.000025509 0.000775309 7 6 0.010535656 -0.013888352 0.011051958 8 1 0.001468744 -0.000177593 -0.000308140 9 1 -0.000436475 -0.000529708 -0.000168329 10 1 -0.000085347 -0.000439076 -0.000643723 11 6 -0.014065085 0.015021732 -0.006689782 12 1 0.000465509 -0.000128084 0.000750869 13 1 -0.000111815 0.000040081 0.000003047 14 6 0.003841944 0.016367108 -0.014670012 15 1 -0.000119827 0.000315274 0.000693786 16 1 -0.001529400 -0.001103118 -0.000594315 ------------------------------------------------------------------- Cartesian Forces: Max 0.016367108 RMS 0.006200824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021149825 RMS 0.004324034 Search for a local minimum. Step number 21 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1901090E-03 0.7056440E-03 0.2694121 Update second derivatives using D2CorL and points 20 21 Trust test= 4.32D-01 RLast= 9.37D-02 DXMaxT set to 5.00D-02 RFO step: Lambda= 1.77947333D-05. Quartic linear search produced a step of -0.32697. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.02642933 RMS(Int)= 0.00038347 Iteration 2 RMS(Cart)= 0.00173146 RMS(Int)= 0.00001904 Iteration 3 RMS(Cart)= 0.00000486 RMS(Int)= 0.00001901 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001901 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07887 0.00131 0.00036 0.00230 0.00266 2.08153 R2 2.68850 -0.00040 0.00095 0.00127 0.00223 2.69073 R3 2.57202 -0.00177 0.00001 -0.00593 -0.00592 2.56609 R4 2.07868 0.00146 -0.00123 0.00494 0.00371 2.08239 R5 2.57404 -0.00363 -0.00335 -0.00076 -0.00411 2.56993 R6 2.07438 0.00120 0.00125 -0.00064 0.00061 2.07499 R7 2.07669 0.00078 0.00062 -0.00020 0.00042 2.07711 R8 4.15740 0.02115 0.00000 0.00000 0.00000 4.15740 R9 4.54598 -0.00046 -0.01635 0.00766 -0.00868 4.53729 R10 4.99944 -0.00134 0.00251 0.01137 0.01388 5.01331 R11 2.07196 0.00158 0.00121 0.00088 0.00208 2.07405 R12 2.07655 0.00067 0.00041 0.00055 0.00096 2.07751 R13 4.15740 0.02084 0.00000 0.00000 0.00000 4.15740 R14 4.54864 -0.00025 -0.01167 -0.01034 -0.02200 4.52664 R15 4.99409 -0.00037 0.00883 0.01592 0.02476 5.01884 R16 2.07518 0.00056 0.00076 -0.00041 0.00035 2.07552 R17 2.07828 -0.00003 0.00033 -0.00089 -0.00057 2.07771 R18 2.56868 -0.00234 -0.00254 0.00187 -0.00067 2.56801 R19 2.07489 0.00094 0.00058 0.00077 0.00135 2.07624 R20 2.07242 0.00194 0.00111 0.00287 0.00398 2.07640 A1 2.04584 -0.00076 0.00003 -0.00121 -0.00118 2.04465 A2 2.09869 -0.00073 0.00139 0.00175 0.00314 2.10182 A3 2.12531 0.00154 -0.00159 0.00080 -0.00080 2.12450 A4 2.04116 0.00007 -0.00070 0.00047 -0.00023 2.04092 A5 2.12840 0.00072 -0.00169 0.00032 -0.00136 2.12704 A6 2.09991 -0.00059 0.00166 -0.00023 0.00144 2.10135 A7 2.11742 -0.00140 -0.00233 -0.00279 -0.00516 2.11226 A8 2.13456 0.00062 0.00125 0.00101 0.00223 2.13679 A9 2.00095 0.00050 0.00141 -0.00185 -0.00047 2.00048 A10 2.11245 -0.00057 -0.00303 -0.00211 -0.00518 2.10727 A11 2.13765 -0.00008 0.00024 0.00059 0.00078 2.13842 A12 2.00330 0.00024 0.00107 -0.00197 -0.00095 2.00235 A13 2.01092 0.00029 -0.00005 0.00272 0.00264 2.01356 A14 2.11977 -0.00037 0.00230 -0.00266 -0.00038 2.11939 A15 2.11588 0.00008 -0.00083 0.00271 0.00185 2.11774 A16 2.11514 -0.00015 0.00072 0.00159 0.00235 2.11749 A17 2.11655 0.00019 0.00212 -0.00155 0.00061 2.11716 A18 2.01486 0.00006 -0.00057 -0.00238 -0.00291 2.01195 D1 0.00464 -0.00004 -0.00134 -0.00004 -0.00138 0.00325 D2 -2.96010 -0.00130 0.00299 -0.00357 -0.00057 -2.96067 D3 2.97165 0.00016 -0.00225 0.00879 0.00654 2.97819 D4 0.00745 -0.00111 -0.00182 -0.00221 -0.00401 0.00343 D5 -2.85829 0.00010 -0.00350 0.01433 0.01082 -2.84747 D6 -2.95438 -0.00132 -0.00073 -0.01101 -0.01175 -2.96613 D7 2.94400 0.00146 0.00769 0.00677 0.01446 2.95846 D8 -0.47101 -0.00031 0.00043 -0.00920 -0.00876 -0.47977 D9 -0.01490 0.00009 0.01243 0.00305 0.01548 0.00058 D10 -0.01207 0.00023 0.00114 0.05000 0.05115 0.03908 D11 2.82887 0.00063 0.01067 0.04024 0.05090 2.87978 D12 -2.85251 0.00018 -0.00469 0.03842 0.03372 -2.81879 Item Value Threshold Converged? Maximum Force 0.003629 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.089477 0.001800 NO RMS Displacement 0.026563 0.001200 NO Predicted change in Energy=-7.976830D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107588 0.226029 -0.193359 2 1 0 -0.121897 0.627126 0.832414 3 6 0 1.143240 0.226192 -0.873684 4 1 0 2.010615 0.625416 -0.323614 5 6 0 -1.268851 -0.065419 -0.834037 6 1 0 -2.239692 0.094877 -0.346733 7 6 0 1.238139 -0.049095 -2.202095 8 1 0 2.176949 0.121054 -2.744568 9 1 0 0.513238 -0.687869 -2.726600 10 1 0 -1.304840 -0.705275 -1.727031 11 6 0 -0.020212 1.601211 -2.932192 12 1 0 0.786285 2.269213 -2.601068 13 1 0 0.108520 1.168152 -3.934558 14 6 0 -1.222767 1.574472 -2.299859 15 1 0 -1.440763 2.246600 -1.458513 16 1 0 -2.100221 1.101041 -2.761669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101496 0.000000 3 C 1.423872 2.161502 0.000000 4 H 2.159458 2.425698 1.101951 0.000000 5 C 1.357919 2.138266 2.429978 3.390086 0.000000 6 H 2.141633 2.481679 3.426244 4.283353 1.098040 7 C 2.433453 3.393408 1.359950 2.140181 2.856020 8 H 3.426192 4.282008 2.140050 2.478521 3.944418 9 H 2.763682 3.846971 2.160024 3.121088 2.673028 10 H 2.157056 3.118558 2.754800 3.838301 1.099158 11 C 3.065935 3.889915 2.735278 3.446899 2.956181 12 H 3.281870 3.912805 2.699112 3.063960 3.577218 13 H 3.864048 4.803105 3.365543 4.117213 3.609997 14 C 2.738478 3.452610 3.074056 3.906535 2.200000 15 H 2.731424 3.100073 3.331838 3.978473 2.401032 16 H 3.366370 4.129866 3.853554 4.803051 2.401576 6 7 8 9 10 6 H 0.000000 7 C 3.944415 0.000000 8 H 5.025635 1.097538 0.000000 9 H 3.722241 1.099372 1.850030 0.000000 10 H 1.849166 2.668895 3.720356 2.074813 0.000000 11 C 3.725551 2.200000 2.655858 2.359390 2.902164 12 H 4.355032 2.395393 2.563031 2.972313 3.739561 13 H 4.420238 2.399825 2.605934 2.251172 3.221876 14 C 2.652931 2.949846 3.724011 2.883402 2.352044 15 H 2.550345 3.605503 4.388590 3.746635 2.967177 16 H 2.619873 3.574994 4.388034 3.167270 2.228426 11 12 13 14 15 11 C 0.000000 12 H 1.098320 0.000000 13 H 1.099477 1.857390 0.000000 14 C 1.358933 2.147017 2.147012 0.000000 15 H 2.146211 2.503135 3.113539 1.098700 0.000000 16 H 2.146085 3.118065 2.501741 1.098785 1.856180 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 1.239589 0.714944 -0.300888 2 1 0 1.800578 1.214689 -1.106395 3 6 0 1.246917 -0.708872 -0.290637 4 1 0 1.816980 -1.210890 -1.088950 5 6 0 0.424220 1.430707 0.515690 6 1 0 0.305881 2.514892 0.388291 7 6 0 0.427339 -1.425297 0.524526 8 1 0 0.321961 -2.510702 0.400504 9 1 0 0.058117 -1.034011 1.483269 10 1 0 0.064306 1.040786 1.478276 11 6 0 -1.488124 -0.684410 -0.264198 12 1 0 -1.245489 -1.240124 -1.179958 13 1 0 -1.967649 -1.273143 0.530975 14 6 0 -1.497940 0.674296 -0.241371 15 1 0 -1.298852 1.262237 -1.147920 16 1 0 -1.967838 1.228053 0.583176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3225309 3.7881100 2.4157935 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 124.7283279771 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= 101.438580 Diff= 0.971D+02 RMSDP= 0.243D+00. It= 2 PL= 0.383D-01 DiagD=T ESCF= 19.713598 Diff=-0.817D+02 RMSDP= 0.451D-01. It= 3 PL= 0.208D-01 DiagD=F ESCF= 6.044558 Diff=-0.137D+02 RMSDP= 0.407D-01. It= 4 PL= 0.586D-02 DiagD=F ESCF= -0.574588 Diff=-0.662D+01 RMSDP= 0.702D-02. It= 5 PL= 0.385D-02 DiagD=F ESCF= 2.983276 Diff= 0.356D+01 RMSDP= 0.289D-02. It= 6 PL= 0.128D-02 DiagD=F ESCF= 2.936716 Diff=-0.466D-01 RMSDP= 0.160D-02. It= 7 PL= 0.327D-03 DiagD=F ESCF= 2.925619 Diff=-0.111D-01 RMSDP= 0.606D-03. It= 8 PL= 0.147D-03 DiagD=F ESCF= 2.926258 Diff= 0.639D-03 RMSDP= 0.387D-03. 3-point extrapolation. It= 9 PL= 0.936D-04 DiagD=F ESCF= 2.925570 Diff=-0.687D-03 RMSDP= 0.634D-03. It= 10 PL= 0.470D-03 DiagD=F ESCF= 2.924233 Diff=-0.134D-02 RMSDP= 0.497D-03. It= 11 PL= 0.216D-03 DiagD=F ESCF= 2.926498 Diff= 0.226D-02 RMSDP= 0.427D-03. It= 12 PL= 0.110D-03 DiagD=F ESCF= 2.925682 Diff=-0.816D-03 RMSDP= 0.661D-03. It= 13 PL= 0.414D-04 DiagD=F ESCF= 2.924325 Diff=-0.136D-02 RMSDP= 0.105D-03. It= 14 PL= 0.236D-04 DiagD=F ESCF= 2.925008 Diff= 0.682D-03 RMSDP= 0.420D-04. It= 15 PL= 0.132D-04 DiagD=F ESCF= 2.924999 Diff=-0.848D-05 RMSDP= 0.542D-04. It= 16 PL= 0.616D-05 DiagD=F ESCF= 2.924989 Diff=-0.995D-05 RMSDP= 0.120D-04. 4-point extrapolation. It= 17 PL= 0.182D-05 DiagD=F ESCF= 2.924993 Diff= 0.372D-05 RMSDP= 0.630D-05. It= 18 PL= 0.230D-05 DiagD=F ESCF= 2.924993 Diff= 0.747D-08 RMSDP= 0.267D-04. It= 19 PL= 0.125D-05 DiagD=F ESCF= 2.924991 Diff=-0.213D-05 RMSDP= 0.391D-05. It= 20 PL= 0.269D-05 DiagD=F ESCF= 2.924993 Diff= 0.195D-05 RMSDP= 0.447D-05. It= 21 PL= 0.119D-05 DiagD=F ESCF= 2.924993 Diff=-0.873D-07 RMSDP= 0.603D-05. 3-point extrapolation. It= 22 PL= 0.396D-06 DiagD=F ESCF= 2.924993 Diff=-0.116D-06 RMSDP= 0.124D-05. It= 23 PL= 0.341D-06 DiagD=F ESCF= 2.924993 Diff= 0.599D-07 RMSDP= 0.510D-06. It= 24 PL= 0.173D-06 DiagD=F ESCF= 2.924993 Diff=-0.136D-07 RMSDP= 0.569D-06. It= 25 PL= 0.680D-07 DiagD=F ESCF= 2.924993 Diff=-0.114D-08 RMSDP= 0.148D-06. It= 26 PL= 0.378D-07 DiagD=F ESCF= 2.924993 Diff= 0.353D-09 RMSDP= 0.838D-07. Energy= 0.107493604976 NIter= 27. Dipole moment= -0.150424 -0.001263 0.057954 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002470657 -0.000470339 -0.000611879 2 1 0.000011287 0.000298615 0.000297973 3 6 -0.001435160 0.000605456 0.000032486 4 1 0.000259958 0.000082215 -0.000182883 5 6 -0.001764927 -0.016026710 0.013947672 6 1 -0.000403314 0.000320955 0.000208424 7 6 0.012364879 -0.016351958 0.008821235 8 1 0.000594362 0.000281751 -0.000628956 9 1 -0.000600417 0.000462878 -0.000359616 10 1 -0.000057558 -0.000089047 -0.000764055 11 6 -0.013676599 0.014573239 -0.005864694 12 1 -0.000129082 0.000937854 -0.000165652 13 1 0.000113330 -0.000466084 0.000208687 14 6 0.002361090 0.016267894 -0.015137206 15 1 0.000321772 -0.000454982 0.000709374 16 1 -0.000430279 0.000028264 -0.000510910 ------------------------------------------------------------------- Cartesian Forces: Max 0.016351958 RMS 0.006291667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021768869 RMS 0.004535546 Search for a local minimum. Step number 22 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1591785E-03 0.9854215E-03 0.1615334 Update second derivatives using D2CorL and points 21 22 Trust test= 1.94D-02 RLast= 9.36D-02 DXMaxT set to 5.00D-02 RFO step: Lambda= 1.70723333D-05. Quartic linear search produced a step of -0.49174. Iteration 1 RMS(Cart)= 0.03263772 RMS(Int)= 0.00055015 Iteration 2 RMS(Cart)= 0.00239927 RMS(Int)= 0.00001322 Iteration 3 RMS(Cart)= 0.00000669 RMS(Int)= 0.00001310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001310 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08153 0.00039 -0.00131 0.00478 0.00347 2.08500 R2 2.69073 -0.00227 -0.00109 0.00018 -0.00091 2.68982 R3 2.56609 0.00115 0.00291 -0.00153 0.00138 2.56748 R4 2.08239 0.00014 -0.00182 0.00484 0.00302 2.08541 R5 2.56993 -0.00152 0.00202 -0.00954 -0.00752 2.56241 R6 2.07499 -0.00133 -0.00030 0.00261 0.00231 2.07730 R7 2.07711 0.00067 -0.00021 0.00322 0.00301 2.08012 R8 4.15740 0.02177 0.00000 0.00000 0.00000 4.15740 R9 4.53729 0.00011 0.00427 -0.01691 -0.01264 4.52466 R10 5.01331 0.00312 -0.00682 0.01173 0.00491 5.01822 R11 2.07405 -0.00094 -0.00102 0.00355 0.00253 2.07658 R12 2.07751 0.00030 -0.00047 0.00250 0.00203 2.07954 R13 4.15740 0.02148 0.00000 0.00000 0.00000 4.15740 R14 4.52664 0.00002 0.01082 -0.02660 -0.01578 4.51086 R15 5.01884 0.00307 -0.01217 0.02973 0.01755 5.03640 R16 2.07552 0.00042 -0.00017 0.00268 0.00251 2.07804 R17 2.07771 0.00001 0.00028 0.00060 0.00088 2.07859 R18 2.56801 -0.00083 0.00033 -0.00740 -0.00707 2.56094 R19 2.07624 0.00016 -0.00066 0.00283 0.00217 2.07841 R20 2.07640 0.00055 -0.00196 0.00640 0.00444 2.08084 A1 2.04465 0.00092 0.00058 -0.00254 -0.00195 2.04270 A2 2.10182 0.00123 -0.00154 -0.00145 -0.00299 2.09883 A3 2.12450 -0.00236 0.00040 0.00486 0.00525 2.12976 A4 2.04092 0.00152 0.00011 0.00134 0.00144 2.04236 A5 2.12704 -0.00308 0.00067 0.00118 0.00183 2.12887 A6 2.10135 0.00123 -0.00071 -0.00096 -0.00169 2.09966 A7 2.11226 0.00103 0.00254 -0.00436 -0.00185 2.11042 A8 2.13679 -0.00013 -0.00110 0.00458 0.00346 2.14025 A9 2.00048 -0.00031 0.00023 0.00201 0.00222 2.00270 A10 2.10727 0.00158 0.00255 -0.00286 -0.00028 2.10699 A11 2.13842 -0.00013 -0.00038 0.00097 0.00061 2.13903 A12 2.00235 -0.00028 0.00047 0.00144 0.00193 2.00428 A13 2.01356 0.00021 -0.00130 0.00044 -0.00085 2.01271 A14 2.11939 -0.00037 0.00019 -0.00133 -0.00113 2.11826 A15 2.11774 0.00018 -0.00091 0.00100 0.00010 2.11784 A16 2.11749 0.00009 -0.00116 0.00215 0.00096 2.11845 A17 2.11716 -0.00020 -0.00030 0.00157 0.00123 2.11839 A18 2.01195 0.00014 0.00143 0.00023 0.00162 2.01357 D1 0.00325 -0.00022 0.00068 -0.00042 0.00027 0.00352 D2 -2.96067 0.00172 0.00028 -0.01018 -0.00991 -2.97058 D3 2.97819 -0.00152 -0.00322 0.00529 0.00208 2.98027 D4 0.00343 0.00171 0.00197 0.00517 0.00714 0.01057 D5 -2.84747 -0.00071 -0.00532 -0.00455 -0.00988 -2.85735 D6 -2.96613 0.00309 0.00578 -0.00065 0.00514 -2.96099 D7 2.95846 -0.00336 -0.00711 0.01685 0.00974 2.96820 D8 -0.47977 0.00143 0.00431 0.01522 0.01952 -0.46025 D9 0.00058 -0.00136 -0.00761 0.00651 -0.00109 -0.00051 D10 0.03908 -0.00080 -0.02515 -0.02913 -0.05430 -0.01522 D11 2.87978 -0.00065 -0.02503 -0.01325 -0.03828 2.84150 D12 -2.81879 -0.00088 -0.01658 -0.02968 -0.04626 -2.86505 Item Value Threshold Converged? Maximum Force 0.003358 0.000450 NO RMS Force 0.001393 0.000300 NO Maximum Displacement 0.091505 0.001800 NO RMS Displacement 0.032339 0.001200 NO Predicted change in Energy=-9.332108D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114740 0.221355 -0.198076 2 1 0 -0.137038 0.615222 0.832321 3 6 0 1.140449 0.235442 -0.869151 4 1 0 2.003366 0.636218 -0.310066 5 6 0 -1.273375 -0.074164 -0.843185 6 1 0 -2.246554 0.082363 -0.356567 7 6 0 1.250229 -0.038558 -2.192604 8 1 0 2.195792 0.134263 -2.725120 9 1 0 0.527271 -0.672208 -2.728138 10 1 0 -1.305930 -0.700686 -1.747654 11 6 0 -0.028870 1.585180 -2.945850 12 1 0 0.788540 2.258413 -2.649490 13 1 0 0.073992 1.130484 -3.942115 14 6 0 -1.214212 1.583008 -2.288965 15 1 0 -1.393402 2.244392 -1.428661 16 1 0 -2.115363 1.133002 -2.733846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103334 0.000000 3 C 1.423390 2.161299 0.000000 4 H 2.161255 2.426277 1.103550 0.000000 5 C 1.358651 2.138652 2.433737 3.394980 0.000000 6 H 2.142211 2.479405 3.428989 4.286109 1.099261 7 C 2.430810 3.391476 1.355970 2.136934 2.861953 8 H 3.425214 4.281215 2.137430 2.474161 3.952245 9 H 2.758957 3.843910 2.157695 3.120561 2.674515 10 H 2.161084 3.123170 2.762766 3.847780 1.100751 11 C 3.068820 3.902191 2.738938 3.460906 2.953543 12 H 3.312847 3.959770 2.717694 3.095194 3.599326 13 H 3.857456 4.806793 3.373654 4.142290 3.587470 14 C 2.726675 3.440834 3.062065 3.894261 2.200000 15 H 2.691096 3.056907 3.281667 3.921162 2.394346 16 H 3.356148 4.110889 3.857851 4.804731 2.395995 6 7 8 9 10 6 H 0.000000 7 C 3.951347 0.000000 8 H 5.034597 1.098876 0.000000 9 H 3.726638 1.100444 1.853204 0.000000 10 H 1.852852 2.677750 3.730233 2.079131 0.000000 11 C 3.725717 2.200000 2.665146 2.335057 2.879538 12 H 4.382292 2.387043 2.549136 2.943295 3.735824 13 H 4.397686 2.410598 2.641131 2.220113 3.173804 14 C 2.655527 2.951650 3.730580 2.882991 2.348763 15 H 2.559613 3.575508 4.360707 3.726148 2.963594 16 H 2.602404 3.604540 4.425338 3.200364 2.233868 11 12 13 14 15 11 C 0.000000 12 H 1.099650 0.000000 13 H 1.099942 1.858408 0.000000 14 C 1.355190 2.144101 2.144097 0.000000 15 H 2.144381 2.500298 3.116325 1.099846 0.000000 16 H 2.145429 3.115497 2.500639 1.101135 1.860087 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 -1.241991 -0.708471 -0.292247 2 1 0 -1.813014 -1.210344 -1.091873 3 6 0 -1.240199 0.714916 -0.294084 4 1 0 -1.812985 1.215932 -1.093285 5 6 0 -0.429478 -1.428942 0.524257 6 1 0 -0.320177 -2.515297 0.396745 7 6 0 -0.422022 1.432985 0.514383 8 1 0 -0.317727 2.519287 0.385545 9 1 0 -0.042811 1.042428 1.470752 10 1 0 -0.049736 -1.036671 1.480067 11 6 0 1.497965 0.672837 -0.244446 12 1 0 1.281402 1.259701 -1.148835 13 1 0 1.979223 1.229195 0.573313 14 6 0 1.484399 -0.682161 -0.262759 15 1 0 1.242501 -1.240110 -1.179186 16 1 0 1.961283 -1.271103 0.536132 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3200772 3.7987483 2.4166512 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 124.7751855893 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= 101.725384 Diff= 0.974D+02 RMSDP= 0.243D+00. It= 2 PL= 0.383D-01 DiagD=T ESCF= 19.837700 Diff=-0.819D+02 RMSDP= 0.453D-01. It= 3 PL= 0.209D-01 DiagD=F ESCF= 6.082134 Diff=-0.138D+02 RMSDP= 0.409D-01. It= 4 PL= 0.592D-02 DiagD=F ESCF= -0.593066 Diff=-0.668D+01 RMSDP= 0.709D-02. It= 5 PL= 0.400D-02 DiagD=F ESCF= 2.983672 Diff= 0.358D+01 RMSDP= 0.292D-02. It= 6 PL= 0.129D-02 DiagD=F ESCF= 2.936481 Diff=-0.472D-01 RMSDP= 0.162D-02. It= 7 PL= 0.324D-03 DiagD=F ESCF= 2.925131 Diff=-0.114D-01 RMSDP= 0.617D-03. It= 8 PL= 0.164D-03 DiagD=F ESCF= 2.925740 Diff= 0.609D-03 RMSDP= 0.391D-03. 3-point extrapolation. It= 9 PL= 0.981D-04 DiagD=F ESCF= 2.925038 Diff=-0.702D-03 RMSDP= 0.644D-03. It= 10 PL= 0.480D-03 DiagD=F ESCF= 2.923706 Diff=-0.133D-02 RMSDP= 0.500D-03. It= 11 PL= 0.217D-03 DiagD=F ESCF= 2.925967 Diff= 0.226D-02 RMSDP= 0.429D-03. It= 12 PL= 0.112D-03 DiagD=F ESCF= 2.925142 Diff=-0.824D-03 RMSDP= 0.671D-03. It= 13 PL= 0.405D-04 DiagD=F ESCF= 2.923755 Diff=-0.139D-02 RMSDP= 0.101D-03. It= 14 PL= 0.246D-04 DiagD=F ESCF= 2.924472 Diff= 0.717D-03 RMSDP= 0.377D-04. It= 15 PL= 0.135D-04 DiagD=F ESCF= 2.924466 Diff=-0.691D-05 RMSDP= 0.471D-04. It= 16 PL= 0.540D-05 DiagD=F ESCF= 2.924458 Diff=-0.759D-05 RMSDP= 0.106D-04. 4-point extrapolation. It= 17 PL= 0.181D-05 DiagD=F ESCF= 2.924461 Diff= 0.274D-05 RMSDP= 0.563D-05. It= 18 PL= 0.227D-05 DiagD=F ESCF= 2.924461 Diff=-0.449D-07 RMSDP= 0.254D-04. It= 19 PL= 0.136D-05 DiagD=F ESCF= 2.924459 Diff=-0.184D-05 RMSDP= 0.407D-05. It= 20 PL= 0.272D-05 DiagD=F ESCF= 2.924461 Diff= 0.178D-05 RMSDP= 0.453D-05. It= 21 PL= 0.122D-05 DiagD=F ESCF= 2.924461 Diff=-0.898D-07 RMSDP= 0.623D-05. 3-point extrapolation. It= 22 PL= 0.403D-06 DiagD=F ESCF= 2.924460 Diff=-0.123D-06 RMSDP= 0.120D-05. It= 23 PL= 0.375D-06 DiagD=F ESCF= 2.924460 Diff= 0.660D-07 RMSDP= 0.471D-06. It= 24 PL= 0.182D-06 DiagD=F ESCF= 2.924460 Diff=-0.138D-07 RMSDP= 0.522D-06. It= 25 PL= 0.744D-07 DiagD=F ESCF= 2.924460 Diff=-0.960D-09 RMSDP= 0.133D-06. It= 26 PL= 0.267D-07 DiagD=F ESCF= 2.924460 Diff= 0.289D-09 RMSDP= 0.742D-07. Energy= 0.107474046446 NIter= 27. Dipole moment= 0.148441 -0.004279 0.057271 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039582 -0.000460568 0.000883363 2 1 -0.000018329 -0.000058405 -0.000726141 3 6 -0.000165129 0.000848535 0.003809189 4 1 -0.000667720 -0.000078943 -0.000369894 5 6 -0.000580180 -0.016293717 0.014115814 6 1 0.000362439 -0.000177794 -0.000186897 7 6 0.013201617 -0.017652441 0.004435199 8 1 -0.000338954 0.000185128 -0.000520838 9 1 0.000340331 -0.000021221 0.000004674 10 1 0.000082770 0.000279678 0.000538243 11 6 -0.010730584 0.016899140 -0.008501051 12 1 -0.000169854 -0.000187888 -0.000057924 13 1 0.000083474 0.000059845 0.000207223 14 6 -0.002129095 0.016251713 -0.013446298 15 1 -0.000078890 0.000050719 -0.000652267 16 1 0.000768521 0.000356218 0.000467605 ------------------------------------------------------------------- Cartesian Forces: Max 0.017652441 RMS 0.006313116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021922399 RMS 0.004442882 Search for a local minimum. Step number 23 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1453209E-03 0.6703901E-03 0.2167707 Update second derivatives using D2CorL and points 22 23 Trust test= 2.10D-01 RLast= 9.12D-02 DXMaxT set to 5.00D-02 RFO step: Lambda= 5.10113569D-06. Quartic linear search produced a step of -0.44206. Iteration 1 RMS(Cart)= 0.01199996 RMS(Int)= 0.00007588 Iteration 2 RMS(Cart)= 0.00010027 RMS(Int)= 0.00000843 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000843 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08500 -0.00070 -0.00154 -0.00054 -0.00208 2.08292 R2 2.68982 0.00049 0.00040 -0.00208 -0.00168 2.68814 R3 2.56748 0.00021 -0.00061 0.00189 0.00128 2.56876 R4 2.08541 -0.00074 -0.00134 -0.00091 -0.00224 2.08316 R5 2.56241 0.00386 0.00332 0.00439 0.00771 2.57012 R6 2.07730 0.00115 -0.00102 -0.00024 -0.00126 2.07604 R7 2.08012 -0.00060 -0.00133 0.00012 -0.00121 2.07891 R8 4.15740 0.02129 0.00000 0.00000 0.00000 4.15740 R9 4.52466 -0.00015 0.00559 0.00457 0.01016 4.53481 R10 5.01822 -0.00270 -0.00217 -0.00210 -0.00427 5.01395 R11 2.07658 0.00063 -0.00112 0.00025 -0.00087 2.07571 R12 2.07954 -0.00021 -0.00090 0.00004 -0.00085 2.07869 R13 4.15740 0.02192 0.00000 0.00000 0.00000 4.15740 R14 4.51086 0.00078 0.00697 0.01096 0.01794 4.52880 R15 5.03640 -0.00107 -0.00776 -0.01129 -0.01905 5.01735 R16 2.07804 -0.00057 -0.00111 0.00013 -0.00098 2.07706 R17 2.07859 -0.00020 -0.00039 -0.00023 -0.00062 2.07797 R18 2.56094 0.00135 0.00313 0.00081 0.00393 2.56487 R19 2.07841 -0.00041 -0.00096 -0.00056 -0.00152 2.07689 R20 2.08084 -0.00096 -0.00196 -0.00087 -0.00283 2.07801 A1 2.04270 -0.00064 0.00086 -0.00040 0.00044 2.04314 A2 2.09883 -0.00099 0.00132 -0.00163 -0.00034 2.09850 A3 2.12976 0.00162 -0.00232 0.00019 -0.00216 2.12760 A4 2.04236 -0.00086 -0.00064 0.00027 -0.00037 2.04199 A5 2.12887 0.00169 -0.00081 0.00012 -0.00070 2.12817 A6 2.09966 -0.00063 0.00075 -0.00123 -0.00050 2.09916 A7 2.11042 -0.00089 0.00082 0.00050 0.00133 2.11175 A8 2.14025 0.00011 -0.00153 -0.00073 -0.00225 2.13800 A9 2.00270 0.00027 -0.00098 0.00072 -0.00024 2.00246 A10 2.10699 0.00016 0.00013 0.00255 0.00268 2.10967 A11 2.13903 -0.00004 -0.00027 -0.00035 -0.00061 2.13842 A12 2.00428 -0.00040 -0.00085 0.00006 -0.00079 2.00349 A13 2.01271 -0.00015 0.00037 -0.00001 0.00037 2.01308 A14 2.11826 0.00042 0.00050 -0.00042 0.00008 2.11834 A15 2.11784 0.00005 -0.00004 -0.00002 -0.00006 2.11778 A16 2.11845 -0.00020 -0.00043 -0.00063 -0.00104 2.11741 A17 2.11839 0.00005 -0.00054 -0.00029 -0.00083 2.11756 A18 2.01357 -0.00009 -0.00072 0.00142 0.00071 2.01428 D1 0.00352 -0.00020 -0.00012 0.00007 -0.00005 0.00347 D2 -2.97058 -0.00148 0.00438 0.00588 0.01026 -2.96032 D3 2.98027 -0.00037 -0.00092 -0.01274 -0.01366 2.96661 D4 0.01057 -0.00207 -0.00316 -0.00939 -0.01254 -0.00197 D5 -2.85735 0.00018 0.00437 -0.01173 -0.00737 -2.86471 D6 -2.96099 -0.00193 -0.00227 0.00371 0.00143 -2.95956 D7 2.96820 0.00100 -0.00431 -0.00502 -0.00932 2.95888 D8 -0.46025 -0.00027 -0.00863 0.00468 -0.00395 -0.46420 D9 -0.00051 -0.00031 0.00048 0.00083 0.00131 0.00080 D10 -0.01522 0.00116 0.02400 -0.01032 0.01369 -0.00153 D11 2.84150 0.00013 0.01692 -0.00800 0.00892 2.85042 D12 -2.86505 -0.00013 0.02045 -0.00848 0.01198 -2.85307 Item Value Threshold Converged? Maximum Force 0.003861 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.030675 0.001800 NO RMS Displacement 0.012036 0.001200 NO Predicted change in Energy=-4.919811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111784 0.218596 -0.195246 2 1 0 -0.133142 0.621927 0.830322 3 6 0 1.140785 0.230362 -0.869370 4 1 0 2.002629 0.639165 -0.316824 5 6 0 -1.272204 -0.072457 -0.840602 6 1 0 -2.244770 0.086026 -0.354896 7 6 0 1.245891 -0.045692 -2.196957 8 1 0 2.185656 0.132320 -2.737025 9 1 0 0.522047 -0.681382 -2.727930 10 1 0 -1.305219 -0.701517 -1.742509 11 6 0 -0.023843 1.590695 -2.938584 12 1 0 0.787949 2.265869 -2.633258 13 1 0 0.089412 1.138784 -3.934625 14 6 0 -1.216371 1.581199 -2.290534 15 1 0 -1.408617 2.247694 -1.438056 16 1 0 -2.108264 1.122137 -2.741075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102235 0.000000 3 C 1.422501 2.159899 0.000000 4 H 2.159260 2.424409 1.102362 0.000000 5 C 1.359328 2.138135 2.432086 3.391944 0.000000 6 H 2.143057 2.480102 3.427462 4.283434 1.098595 7 C 2.433100 3.392914 1.360052 2.139294 2.860283 8 H 3.427289 4.282815 2.142312 2.479468 3.949069 9 H 2.761556 3.845653 2.160639 3.122403 2.674348 10 H 2.159842 3.121655 2.759294 3.843418 1.100110 11 C 3.068598 3.892957 2.736514 3.447553 2.953982 12 H 3.308285 3.943012 2.716447 3.080175 3.595221 13 H 3.856188 4.798061 3.365472 4.122924 3.590833 14 C 2.732587 3.439961 3.066048 3.891648 2.200000 15 H 2.709906 3.068467 3.300375 3.934606 2.399721 16 H 3.359102 4.111715 3.854200 4.796842 2.395381 6 7 8 9 10 6 H 0.000000 7 C 3.949082 0.000000 8 H 5.030443 1.098417 0.000000 9 H 3.724981 1.099993 1.851968 0.000000 10 H 1.851608 2.672974 3.724318 2.076141 0.000000 11 C 3.724512 2.200000 2.655065 2.346211 2.885612 12 H 4.374933 2.396537 2.552721 2.960736 3.739006 13 H 4.401269 2.399984 2.615618 2.226273 3.183877 14 C 2.653270 2.952671 3.724566 2.886639 2.349259 15 H 2.558358 3.589145 4.368171 3.737743 2.966686 16 H 2.604997 3.593083 4.406530 3.189262 2.228841 11 12 13 14 15 11 C 0.000000 12 H 1.099131 0.000000 13 H 1.099613 1.857911 0.000000 14 C 1.357270 2.145584 2.145655 0.000000 15 H 2.144955 2.500747 3.115546 1.099042 0.000000 16 H 2.145547 3.115734 2.500924 1.099636 1.858560 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 -1.246358 -0.704833 -0.294503 2 1 0 -1.808260 -1.203602 -1.100988 3 6 0 -1.239145 0.717650 -0.294722 4 1 0 -1.799155 1.220790 -1.099981 5 6 0 -0.434483 -1.427202 0.522083 6 1 0 -0.325863 -2.513034 0.395271 7 6 0 -0.417535 1.433030 0.519482 8 1 0 -0.299700 2.517337 0.389436 9 1 0 -0.045915 1.040285 1.477415 10 1 0 -0.059469 -1.035811 1.479382 11 6 0 1.496611 0.670137 -0.251258 12 1 0 1.280294 1.246807 -1.161614 13 1 0 1.973960 1.235861 0.561911 14 6 0 1.485891 -0.687084 -0.255343 15 1 0 1.259037 -1.253839 -1.169247 16 1 0 1.955186 -1.264980 0.553976 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3180603 3.7945468 2.4170784 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 124.7477019288 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= 8.653691 Diff= 0.432D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.313895 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 2.957019 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.911950 Diff=-0.451D-01 RMSDP= 0.281D-03. It= 5 PL= 0.528D-03 DiagD=F ESCF= 2.923584 Diff= 0.116D-01 RMSDP= 0.161D-03. It= 6 PL= 0.219D-03 DiagD=F ESCF= 2.923439 Diff=-0.144D-03 RMSDP= 0.184D-03. It= 7 PL= 0.498D-04 DiagD=F ESCF= 2.923310 Diff=-0.129D-03 RMSDP= 0.441D-04. It= 8 PL= 0.253D-04 DiagD=F ESCF= 2.923348 Diff= 0.375D-04 RMSDP= 0.306D-04. 3-point extrapolation. It= 9 PL= 0.152D-04 DiagD=F ESCF= 2.923343 Diff=-0.457D-05 RMSDP= 0.480D-04. It= 10 PL= 0.560D-04 DiagD=F ESCF= 2.923334 Diff=-0.904D-05 RMSDP= 0.468D-04. It= 11 PL= 0.233D-04 DiagD=F ESCF= 2.923349 Diff= 0.148D-04 RMSDP= 0.326D-04. It= 12 PL= 0.144D-04 DiagD=F ESCF= 2.923344 Diff=-0.519D-05 RMSDP= 0.539D-04. 3-point extrapolation. It= 13 PL= 0.216D-05 DiagD=F ESCF= 2.923334 Diff=-0.936D-05 RMSDP= 0.638D-05. It= 14 PL= 0.141D-05 DiagD=F ESCF= 2.923340 Diff= 0.526D-05 RMSDP= 0.416D-05. It= 15 PL= 0.824D-06 DiagD=F ESCF= 2.923339 Diff=-0.720D-06 RMSDP= 0.653D-05. It= 16 PL= 0.340D-06 DiagD=F ESCF= 2.923339 Diff=-0.140D-06 RMSDP= 0.926D-06. 4-point extrapolation. It= 17 PL= 0.187D-06 DiagD=F ESCF= 2.923339 Diff= 0.642D-07 RMSDP= 0.643D-06. It= 18 PL= 0.166D-06 DiagD=F ESCF= 2.923339 Diff= 0.435D-08 RMSDP= 0.367D-05. It= 19 PL= 0.216D-06 DiagD=F ESCF= 2.923339 Diff=-0.396D-07 RMSDP= 0.710D-06. It= 20 PL= 0.170D-06 DiagD=F ESCF= 2.923339 Diff= 0.337D-07 RMSDP= 0.497D-06. 3-point extrapolation. It= 21 PL= 0.106D-06 DiagD=F ESCF= 2.923339 Diff=-0.122D-08 RMSDP= 0.108D-05. It= 22 PL= 0.426D-06 DiagD=F ESCF= 2.923339 Diff=-0.789D-09 RMSDP= 0.625D-06. It= 23 PL= 0.137D-06 DiagD=F ESCF= 2.923339 Diff= 0.146D-08 RMSDP= 0.436D-06. It= 24 PL= 0.962D-07 DiagD=F ESCF= 2.923339 Diff=-0.932D-09 RMSDP= 0.998D-06. It= 25 PL= 0.220D-07 DiagD=F ESCF= 2.923339 Diff=-0.286D-08 RMSDP= 0.901D-08. Energy= 0.107432829937 NIter= 26. Dipole moment= 0.155491 -0.001727 0.054700 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559655 0.000137746 -0.000434717 2 1 0.000038285 -0.000246685 0.000140312 3 6 0.000095507 0.000123411 -0.001270227 4 1 0.000077157 -0.000203374 -0.000093466 5 6 -0.000119425 -0.016017140 0.014184425 6 1 0.000046749 0.000010592 0.000050622 7 6 0.012144513 -0.015790346 0.008708082 8 1 0.000053528 0.000020647 -0.000123253 9 1 0.000123679 -0.000062592 0.000084480 10 1 -0.000011878 -0.000056770 0.000166151 11 6 -0.012308249 0.015882268 -0.007128789 12 1 -0.000086015 0.000009148 0.000039043 13 1 -0.000034319 0.000055666 -0.000030897 14 6 0.000605389 0.016002835 -0.014239847 15 1 -0.000025778 0.000002781 -0.000011258 16 1 -0.000039489 0.000131814 -0.000040661 ------------------------------------------------------------------- Cartesian Forces: Max 0.016017140 RMS 0.006202518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021505053 RMS 0.004308504 Search for a local minimum. Step number 24 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1586592E-04 0.1208970E-03 0.1312350 Update second derivatives using D2CorL and points 23 24 Trust test= 8.38D-01 RLast= 4.42D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 1.78941674D-06. Quartic linear search produced a step of -0.14282. Iteration 1 RMS(Cart)= 0.00514480 RMS(Int)= 0.00001403 Iteration 2 RMS(Cart)= 0.00002281 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08292 0.00004 0.00030 -0.00078 -0.00048 2.08244 R2 2.68814 0.00028 0.00024 0.00029 0.00053 2.68866 R3 2.56876 -0.00026 -0.00018 -0.00062 -0.00080 2.56796 R4 2.08316 -0.00006 0.00032 -0.00088 -0.00056 2.08260 R5 2.57012 -0.00141 -0.00110 -0.00115 -0.00225 2.56787 R6 2.07604 0.00052 0.00018 -0.00053 -0.00035 2.07570 R7 2.07891 -0.00010 0.00017 -0.00079 -0.00061 2.07829 R8 4.15740 0.02141 0.00000 0.00000 0.00000 4.15740 R9 4.53481 -0.00027 -0.00145 -0.00052 -0.00197 4.53285 R10 5.01395 -0.00093 0.00061 -0.00219 -0.00158 5.01237 R11 2.07571 0.00029 0.00012 -0.00021 -0.00008 2.07562 R12 2.07869 -0.00009 0.00012 -0.00054 -0.00042 2.07827 R13 4.15740 0.02151 0.00000 0.00000 0.00000 4.15740 R14 4.52880 0.00006 -0.00256 0.00809 0.00553 4.53433 R15 5.01735 -0.00031 0.00272 -0.00529 -0.00257 5.01477 R16 2.07706 -0.00007 0.00014 -0.00069 -0.00055 2.07651 R17 2.07797 0.00000 0.00009 -0.00031 -0.00022 2.07775 R18 2.56487 -0.00031 -0.00056 0.00140 0.00084 2.56571 R19 2.07689 0.00011 0.00022 -0.00051 -0.00030 2.07659 R20 2.07801 -0.00001 0.00040 -0.00124 -0.00083 2.07718 A1 2.04314 -0.00029 -0.00006 0.00028 0.00021 2.04335 A2 2.09850 -0.00039 0.00005 0.00118 0.00122 2.09972 A3 2.12760 0.00073 0.00031 -0.00054 -0.00024 2.12736 A4 2.04199 -0.00002 0.00005 0.00083 0.00088 2.04287 A5 2.12817 0.00045 0.00010 -0.00017 -0.00007 2.12810 A6 2.09916 -0.00030 0.00007 0.00009 0.00016 2.09933 A7 2.11175 -0.00045 -0.00019 0.00021 0.00002 2.11177 A8 2.13800 0.00013 0.00032 -0.00025 0.00007 2.13808 A9 2.00246 0.00013 0.00003 -0.00080 -0.00076 2.00170 A10 2.10967 -0.00005 -0.00038 0.00100 0.00062 2.11028 A11 2.13842 -0.00009 0.00009 -0.00007 0.00002 2.13844 A12 2.00349 -0.00005 0.00011 -0.00107 -0.00096 2.00253 A13 2.01308 0.00007 -0.00005 0.00015 0.00009 2.01318 A14 2.11834 -0.00006 -0.00001 -0.00094 -0.00096 2.11738 A15 2.11778 0.00003 0.00001 -0.00011 -0.00010 2.11768 A16 2.11741 -0.00015 0.00015 -0.00049 -0.00035 2.11706 A17 2.11756 0.00003 0.00012 -0.00014 -0.00003 2.11754 A18 2.01428 -0.00001 -0.00010 -0.00079 -0.00089 2.01339 D1 0.00347 -0.00005 0.00001 -0.00132 -0.00131 0.00216 D2 -2.96032 -0.00081 -0.00147 -0.00615 -0.00761 -2.96793 D3 2.96661 0.00017 0.00195 0.00461 0.00656 2.97317 D4 -0.00197 -0.00055 0.00179 0.00709 0.00888 0.00691 D5 -2.86471 0.00028 0.00105 0.01088 0.01194 -2.85278 D6 -2.95956 -0.00079 -0.00020 0.00107 0.00086 -2.95870 D7 2.95888 0.00059 0.00133 -0.00231 -0.00098 2.95790 D8 -0.46420 -0.00023 0.00056 -0.00310 -0.00254 -0.46674 D9 0.00080 -0.00023 -0.00019 -0.00737 -0.00755 -0.00675 D10 -0.00153 0.00030 -0.00195 0.00436 0.00241 0.00088 D11 2.85042 -0.00025 -0.00127 -0.00169 -0.00296 2.84746 D12 -2.85307 0.00014 -0.00171 0.00810 0.00639 -2.84668 Item Value Threshold Converged? Maximum Force 0.001407 0.000450 NO RMS Force 0.000390 0.000300 NO Maximum Displacement 0.013354 0.001800 NO RMS Displacement 0.005154 0.001200 NO Predicted change in Energy=-7.376739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110750 0.220487 -0.194650 2 1 0 -0.129561 0.617416 0.833191 3 6 0 1.141457 0.230884 -0.870054 4 1 0 2.005718 0.633332 -0.317213 5 6 0 -1.271435 -0.070188 -0.838810 6 1 0 -2.243440 0.089992 -0.352953 7 6 0 1.244936 -0.045710 -2.196436 8 1 0 2.183718 0.131859 -2.738269 9 1 0 0.521499 -0.682839 -2.725780 10 1 0 -1.305956 -0.702625 -1.737898 11 6 0 -0.023254 1.591803 -2.938222 12 1 0 0.785082 2.269112 -2.629519 13 1 0 0.093221 1.143705 -3.935486 14 6 0 -1.218165 1.579200 -2.293692 15 1 0 -1.415121 2.246640 -1.443234 16 1 0 -2.107795 1.120658 -2.748141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101981 0.000000 3 C 1.422780 2.160078 0.000000 4 H 2.159838 2.425509 1.102064 0.000000 5 C 1.358905 2.138285 2.431803 3.392157 0.000000 6 H 2.142535 2.480645 3.427065 4.283905 1.098412 7 C 2.432262 3.392288 1.358860 2.138076 2.859348 8 H 3.426724 4.282797 2.141574 2.478845 3.948018 9 H 2.760862 3.844583 2.159388 3.120322 2.674062 10 H 2.159229 3.120403 2.759424 3.843216 1.099786 11 C 3.068444 3.896701 2.736050 3.450374 2.954268 12 H 3.305748 3.943986 2.716081 3.084233 3.592802 13 H 3.858470 4.802800 3.365845 4.124321 3.595166 14 C 2.734675 3.447823 3.067982 3.898019 2.200000 15 H 2.713972 3.080445 3.305737 3.946242 2.398680 16 H 3.364345 4.122209 3.857013 4.802905 2.400658 6 7 8 9 10 6 H 0.000000 7 C 3.947863 0.000000 8 H 5.029037 1.098373 0.000000 9 H 3.724576 1.099773 1.851178 0.000000 10 H 1.850727 2.673733 3.724907 2.077473 0.000000 11 C 3.724014 2.200000 2.653703 2.348592 2.889723 12 H 4.370728 2.399464 2.556533 2.965258 3.741477 13 H 4.405092 2.401135 2.612917 2.232279 3.193121 14 C 2.652433 2.952399 3.723607 2.886166 2.350179 15 H 2.554596 3.591391 4.370475 3.738619 2.965959 16 H 2.611054 3.592437 4.403965 3.188462 2.233360 11 12 13 14 15 11 C 0.000000 12 H 1.098841 0.000000 13 H 1.099497 1.857623 0.000000 14 C 1.357715 2.145170 2.145898 0.000000 15 H 2.145016 2.499734 3.114945 1.098884 0.000000 16 H 2.145559 3.114765 2.500958 1.099194 1.857530 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 -1.244590 -0.707981 -0.295479 2 1 0 -1.811522 -1.207383 -1.097693 3 6 0 -1.241179 0.714794 -0.294026 4 1 0 -1.807618 1.218120 -1.094248 5 6 0 -0.430688 -1.428637 0.519900 6 1 0 -0.318402 -2.513724 0.391491 7 6 0 -0.421725 1.430697 0.519902 8 1 0 -0.305674 2.515297 0.391070 9 1 0 -0.050501 1.038749 1.478062 10 1 0 -0.059501 -1.038705 1.478911 11 6 0 1.494274 0.674836 -0.253158 12 1 0 1.275653 1.246127 -1.166001 13 1 0 1.971983 1.245512 0.556173 14 6 0 1.489628 -0.682871 -0.252251 15 1 0 1.267847 -1.253595 -1.164738 16 1 0 1.963416 -1.255431 0.557643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207970 3.7921005 2.4157809 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 124.7421205414 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= 8.649608 Diff= 0.431D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.313337 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.957009 Diff=-0.356D+00 RMSDP= 0.244D-02. It= 4 PL= 0.133D-02 DiagD=F ESCF= 2.911957 Diff=-0.451D-01 RMSDP= 0.295D-03. It= 5 PL= 0.530D-03 DiagD=F ESCF= 2.923539 Diff= 0.116D-01 RMSDP= 0.174D-03. It= 6 PL= 0.214D-03 DiagD=F ESCF= 2.923374 Diff=-0.165D-03 RMSDP= 0.202D-03. It= 7 PL= 0.472D-04 DiagD=F ESCF= 2.923220 Diff=-0.154D-03 RMSDP= 0.501D-04. It= 8 PL= 0.241D-04 DiagD=F ESCF= 2.923263 Diff= 0.430D-04 RMSDP= 0.348D-04. 3-point extrapolation. It= 9 PL= 0.145D-04 DiagD=F ESCF= 2.923257 Diff=-0.593D-05 RMSDP= 0.562D-04. It= 10 PL= 0.529D-04 DiagD=F ESCF= 2.923246 Diff=-0.104D-04 RMSDP= 0.519D-04. It= 11 PL= 0.216D-04 DiagD=F ESCF= 2.923264 Diff= 0.173D-04 RMSDP= 0.362D-04. It= 12 PL= 0.135D-04 DiagD=F ESCF= 2.923257 Diff=-0.642D-05 RMSDP= 0.622D-04. 3-point extrapolation. It= 13 PL= 0.230D-05 DiagD=F ESCF= 2.923245 Diff=-0.123D-04 RMSDP= 0.647D-05. It= 14 PL= 0.142D-05 DiagD=F ESCF= 2.923252 Diff= 0.717D-05 RMSDP= 0.425D-05. It= 15 PL= 0.864D-06 DiagD=F ESCF= 2.923251 Diff=-0.844D-06 RMSDP= 0.676D-05. It= 16 PL= 0.355D-06 DiagD=F ESCF= 2.923251 Diff=-0.150D-06 RMSDP= 0.920D-06. 4-point extrapolation. It= 17 PL= 0.195D-06 DiagD=F ESCF= 2.923251 Diff= 0.700D-07 RMSDP= 0.637D-06. It= 18 PL= 0.178D-06 DiagD=F ESCF= 2.923251 Diff= 0.432D-08 RMSDP= 0.405D-05. It= 19 PL= 0.279D-06 DiagD=F ESCF= 2.923251 Diff=-0.462D-07 RMSDP= 0.834D-06. It= 20 PL= 0.206D-06 DiagD=F ESCF= 2.923251 Diff= 0.413D-07 RMSDP= 0.585D-06. 3-point extrapolation. It= 21 PL= 0.130D-06 DiagD=F ESCF= 2.923251 Diff=-0.166D-08 RMSDP= 0.126D-05. It= 22 PL= 0.518D-06 DiagD=F ESCF= 2.923251 Diff=-0.114D-08 RMSDP= 0.738D-06. It= 23 PL= 0.169D-06 DiagD=F ESCF= 2.923251 Diff= 0.208D-08 RMSDP= 0.516D-06. It= 24 PL= 0.111D-06 DiagD=F ESCF= 2.923251 Diff=-0.131D-08 RMSDP= 0.113D-05. It= 25 PL= 0.233D-07 DiagD=F ESCF= 2.923251 Diff=-0.374D-08 RMSDP= 0.194D-07. Energy= 0.107429605856 NIter= 26. Dipole moment= 0.153795 -0.000730 0.056026 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000324373 -0.000223130 -0.000186635 2 1 -0.000037548 0.000148761 0.000131253 3 6 -0.000279344 0.000023942 0.000365067 4 1 0.000113162 0.000165205 0.000016306 5 6 -0.000639585 -0.015893848 0.013976728 6 1 -0.000100117 0.000020402 0.000158598 7 6 0.012275081 -0.015882014 0.007071711 8 1 0.000172908 0.000005462 -0.000130491 9 1 -0.000143449 0.000021563 -0.000099897 10 1 0.000017510 0.000026500 -0.000196495 11 6 -0.012799568 0.015791267 -0.006956757 12 1 0.000140145 0.000012076 0.000127092 13 1 0.000029160 -0.000125693 -0.000003803 14 6 0.001092192 0.016120659 -0.014398558 15 1 0.000021934 -0.000000665 0.000181574 16 1 -0.000186855 -0.000210487 -0.000055692 ------------------------------------------------------------------- Cartesian Forces: Max 0.016120659 RMS 0.006178050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021404384 RMS 0.004280811 Search for a local minimum. Step number 25 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.8306809E-05 0.2366694E-04 0.3509879 Update second derivatives using D2CorL and points 24 25 Trust test= 4.37D-01 RLast= 2.24D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 2.46876891D-07. Quartic linear search produced a step of -0.36011. Iteration 1 RMS(Cart)= 0.00187692 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08244 0.00018 0.00017 0.00033 0.00050 2.08294 R2 2.68866 -0.00013 -0.00019 0.00011 -0.00008 2.68859 R3 2.56796 0.00023 0.00029 -0.00007 0.00022 2.56818 R4 2.08260 0.00016 0.00020 0.00027 0.00048 2.08308 R5 2.56787 0.00026 0.00081 -0.00053 0.00028 2.56816 R6 2.07570 0.00020 0.00012 0.00020 0.00033 2.07603 R7 2.07829 0.00014 0.00022 0.00007 0.00029 2.07859 R8 4.15740 0.02140 0.00000 0.00000 0.00000 4.15740 R9 4.53285 -0.00002 0.00071 -0.00172 -0.00101 4.53184 R10 5.01237 -0.00006 0.00057 0.00169 0.00226 5.01463 R11 2.07562 0.00011 0.00003 0.00026 0.00029 2.07592 R12 2.07827 0.00013 0.00015 0.00011 0.00026 2.07852 R13 4.15740 0.02138 0.00000 0.00000 0.00000 4.15740 R14 4.53433 0.00001 -0.00199 -0.00281 -0.00480 4.52953 R15 5.01477 0.00017 0.00093 0.00124 0.00217 5.01694 R16 2.07651 0.00014 0.00020 0.00020 0.00040 2.07690 R17 2.07775 0.00006 0.00008 0.00005 0.00013 2.07788 R18 2.56571 -0.00049 -0.00030 -0.00065 -0.00096 2.56475 R19 2.07659 0.00015 0.00011 0.00018 0.00028 2.07687 R20 2.07718 0.00026 0.00030 0.00036 0.00066 2.07783 A1 2.04335 -0.00003 -0.00008 -0.00005 -0.00012 2.04323 A2 2.09972 -0.00013 -0.00044 -0.00013 -0.00057 2.09915 A3 2.12736 0.00015 0.00009 0.00034 0.00043 2.12779 A4 2.04287 0.00003 -0.00032 0.00030 -0.00002 2.04286 A5 2.12810 -0.00004 0.00003 -0.00007 -0.00004 2.12806 A6 2.09933 0.00000 -0.00006 -0.00013 -0.00019 2.09914 A7 2.11177 -0.00013 -0.00001 -0.00052 -0.00053 2.11124 A8 2.13808 0.00007 -0.00003 0.00028 0.00025 2.13833 A9 2.00170 0.00009 0.00027 0.00027 0.00054 2.00224 A10 2.11028 0.00012 -0.00022 0.00010 -0.00012 2.11016 A11 2.13844 0.00000 -0.00001 0.00011 0.00010 2.13854 A12 2.00253 -0.00003 0.00035 -0.00010 0.00024 2.00277 A13 2.01318 0.00003 -0.00003 0.00034 0.00031 2.01348 A14 2.11738 0.00001 0.00035 -0.00020 0.00015 2.11753 A15 2.11768 0.00002 0.00004 0.00022 0.00025 2.11793 A16 2.11706 -0.00001 0.00012 0.00017 0.00030 2.11736 A17 2.11754 0.00003 0.00001 0.00017 0.00018 2.11771 A18 2.01339 0.00002 0.00032 -0.00003 0.00029 2.01368 D1 0.00216 -0.00012 0.00047 -0.00109 -0.00062 0.00154 D2 -2.96793 -0.00005 0.00274 -0.00176 0.00098 -2.96695 D3 2.97317 -0.00018 -0.00236 -0.00005 -0.00242 2.97075 D4 0.00691 -0.00011 -0.00320 0.00052 -0.00268 0.00423 D5 -2.85278 -0.00022 -0.00430 0.00037 -0.00393 -2.85671 D6 -2.95870 -0.00006 -0.00031 -0.00057 -0.00088 -2.95957 D7 2.95790 -0.00014 0.00035 0.00082 0.00117 2.95907 D8 -0.46674 0.00021 0.00091 0.00128 0.00219 -0.46455 D9 -0.00675 -0.00007 0.00272 0.00008 0.00280 -0.00395 D10 0.00088 0.00002 -0.00087 0.00094 0.00007 0.00095 D11 2.84746 0.00020 0.00107 0.00220 0.00327 2.85072 D12 -2.84668 -0.00020 -0.00230 -0.00061 -0.00292 -2.84960 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.005615 0.001800 NO RMS Displacement 0.001876 0.001200 NO Predicted change in Energy=-2.350236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111106 0.220279 -0.195337 2 1 0 -0.130649 0.618663 0.832210 3 6 0 1.141287 0.231374 -0.870302 4 1 0 2.004908 0.636303 -0.317770 5 6 0 -1.271848 -0.070669 -0.839515 6 1 0 -2.243722 0.088546 -0.352688 7 6 0 1.245399 -0.045782 -2.196672 8 1 0 2.184721 0.131329 -2.738031 9 1 0 0.521473 -0.682161 -2.726530 10 1 0 -1.306293 -0.701392 -1.739998 11 6 0 -0.023617 1.591289 -2.938018 12 1 0 0.786371 2.266742 -2.628833 13 1 0 0.092403 1.142069 -3.934905 14 6 0 -1.217727 1.579881 -2.293048 15 1 0 -1.413331 2.246410 -1.441370 16 1 0 -2.108114 1.120845 -2.746359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102245 0.000000 3 C 1.422740 2.160176 0.000000 4 H 2.159996 2.425565 1.102316 0.000000 5 C 1.359021 2.138265 2.432159 3.392515 0.000000 6 H 2.142467 2.479936 3.427333 4.283937 1.098585 7 C 2.432332 3.392509 1.359011 2.138309 2.859900 8 H 3.426956 4.283112 2.141769 2.478910 3.948802 9 H 2.760706 3.844741 2.159698 3.121066 2.674089 10 H 2.159613 3.121047 2.759904 3.843984 1.099940 11 C 3.067511 3.895135 2.735291 3.448566 2.953625 12 H 3.303843 3.941562 2.713138 3.079639 3.591854 13 H 3.856875 4.800947 3.364716 4.122759 3.593516 14 C 2.733773 3.445709 3.067184 3.895823 2.200000 15 H 2.711751 3.076361 3.303416 3.941989 2.398145 16 H 3.362554 4.119309 3.856079 4.801018 2.398979 6 7 8 9 10 6 H 0.000000 7 C 3.948707 0.000000 8 H 5.030189 1.098528 0.000000 9 H 3.724973 1.099908 1.851564 0.000000 10 H 1.851325 2.673857 3.725140 2.077100 0.000000 11 C 3.724384 2.200000 2.654851 2.347430 2.887369 12 H 4.371137 2.396923 2.554857 2.962389 3.738862 13 H 4.404506 2.400385 2.613789 2.229818 3.189407 14 C 2.653628 2.952806 3.724643 2.886098 2.349024 15 H 2.555612 3.590748 4.370454 3.737865 2.964822 16 H 2.610305 3.592941 4.405410 3.188409 2.230746 11 12 13 14 15 11 C 0.000000 12 H 1.099051 0.000000 13 H 1.099565 1.858038 0.000000 14 C 1.357209 2.144980 2.145651 0.000000 15 H 2.144864 2.499834 3.115208 1.099034 0.000000 16 H 2.145501 3.115274 2.501073 1.099542 1.858121 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 -1.242705 -0.710468 -0.295001 2 1 0 -1.807372 -1.211468 -1.098178 3 6 0 -1.242199 0.712272 -0.294336 4 1 0 -1.807885 1.214097 -1.096379 5 6 0 -0.427461 -1.429566 0.520604 6 1 0 -0.314279 -2.514772 0.392512 7 6 0 -0.424738 1.430332 0.519948 8 1 0 -0.311676 2.515416 0.391210 9 1 0 -0.051755 1.038912 1.477795 10 1 0 -0.055159 -1.038186 1.478769 11 6 0 1.492554 0.677406 -0.252769 12 1 0 1.270795 1.249505 -1.164602 13 1 0 1.968449 1.248420 0.557485 14 6 0 1.490578 -0.679801 -0.253331 15 1 0 1.267998 -1.250328 -1.165928 16 1 0 1.964714 -1.252651 0.556627 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3195830 3.7941723 2.4166358 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 124.7507973547 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= 8.651955 Diff= 0.432D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.313777 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.957124 Diff=-0.357D+00 RMSDP= 0.245D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.911911 Diff=-0.452D-01 RMSDP= 0.304D-03. It= 5 PL= 0.523D-03 DiagD=F ESCF= 2.923498 Diff= 0.116D-01 RMSDP= 0.182D-03. It= 6 PL= 0.213D-03 DiagD=F ESCF= 2.923318 Diff=-0.179D-03 RMSDP= 0.212D-03. It= 7 PL= 0.473D-04 DiagD=F ESCF= 2.923148 Diff=-0.170D-03 RMSDP= 0.528D-04. It= 8 PL= 0.241D-04 DiagD=F ESCF= 2.923196 Diff= 0.474D-04 RMSDP= 0.366D-04. 3-point extrapolation. It= 9 PL= 0.153D-04 DiagD=F ESCF= 2.923189 Diff=-0.656D-05 RMSDP= 0.594D-04. It= 10 PL= 0.558D-04 DiagD=F ESCF= 2.923178 Diff=-0.114D-04 RMSDP= 0.544D-04. It= 11 PL= 0.227D-04 DiagD=F ESCF= 2.923197 Diff= 0.189D-04 RMSDP= 0.380D-04. It= 12 PL= 0.142D-04 DiagD=F ESCF= 2.923189 Diff=-0.706D-05 RMSDP= 0.656D-04. 3-point extrapolation. It= 13 PL= 0.247D-05 DiagD=F ESCF= 2.923176 Diff=-0.136D-04 RMSDP= 0.665D-05. It= 14 PL= 0.150D-05 DiagD=F ESCF= 2.923184 Diff= 0.798D-05 RMSDP= 0.436D-05. It= 15 PL= 0.896D-06 DiagD=F ESCF= 2.923183 Diff=-0.913D-06 RMSDP= 0.695D-05. It= 16 PL= 0.361D-06 DiagD=F ESCF= 2.923183 Diff=-0.158D-06 RMSDP= 0.937D-06. 4-point extrapolation. It= 17 PL= 0.186D-06 DiagD=F ESCF= 2.923183 Diff= 0.743D-07 RMSDP= 0.648D-06. It= 18 PL= 0.183D-06 DiagD=F ESCF= 2.923183 Diff= 0.453D-08 RMSDP= 0.488D-05. It= 19 PL= 0.340D-06 DiagD=F ESCF= 2.923183 Diff=-0.628D-07 RMSDP= 0.108D-05. It= 20 PL= 0.267D-06 DiagD=F ESCF= 2.923183 Diff= 0.597D-07 RMSDP= 0.757D-06. 3-point extrapolation. It= 21 PL= 0.179D-06 DiagD=F ESCF= 2.923183 Diff=-0.279D-08 RMSDP= 0.172D-05. It= 22 PL= 0.729D-06 DiagD=F ESCF= 2.923183 Diff=-0.161D-08 RMSDP= 0.934D-06. It= 23 PL= 0.224D-06 DiagD=F ESCF= 2.923183 Diff= 0.301D-08 RMSDP= 0.653D-06. It= 24 PL= 0.144D-06 DiagD=F ESCF= 2.923183 Diff=-0.208D-08 RMSDP= 0.139D-05. It= 25 PL= 0.218D-07 DiagD=F ESCF= 2.923183 Diff=-0.573D-08 RMSDP= 0.346D-07. Energy= 0.107427093272 NIter= 26. Dipole moment= 0.153343 -0.000502 0.055922 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005901 -0.000109401 -0.000106144 2 1 -0.000008096 0.000004108 0.000015863 3 6 -0.000099334 0.000076583 0.000054359 4 1 0.000000145 0.000009185 -0.000040096 5 6 -0.000444177 -0.016001164 0.014157233 6 1 -0.000010252 0.000004521 0.000047519 7 6 0.012353435 -0.015999849 0.007367473 8 1 0.000048647 0.000009164 -0.000093319 9 1 -0.000016878 -0.000004433 -0.000021371 10 1 0.000005436 0.000004275 -0.000021896 11 6 -0.012320744 0.015928831 -0.007181039 12 1 0.000005899 0.000037898 0.000003911 13 1 0.000010654 -0.000027775 -0.000004901 14 6 0.000518123 0.016080834 -0.014212673 15 1 -0.000001407 -0.000008318 0.000048564 16 1 -0.000047352 -0.000004461 -0.000013483 ------------------------------------------------------------------- Cartesian Forces: Max 0.016080834 RMS 0.006187298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021447035 RMS 0.004287101 Search for a local minimum. Step number 26 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.3243270E-06 0.5078601E-05 0.6386149E-01 Update second derivatives using D2CorL and points 25 26 Trust test= 1.07D+00 RLast= 1.01D-02 DXMaxT set to 7.07D-02 RFO step: Lambda= 6.74696054D-08. Quartic linear search produced a step of 0.07423. Iteration 1 RMS(Cart)= 0.00062252 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000383 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08294 0.00002 0.00004 0.00002 0.00006 2.08300 R2 2.68859 -0.00006 -0.00001 -0.00005 -0.00006 2.68853 R3 2.56818 -0.00004 0.00002 -0.00023 -0.00021 2.56797 R4 2.08308 -0.00002 0.00004 -0.00007 -0.00004 2.08304 R5 2.56816 -0.00005 0.00002 -0.00004 -0.00001 2.56814 R6 2.07603 0.00014 0.00002 0.00006 0.00008 2.07611 R7 2.07859 0.00002 0.00002 0.00004 0.00006 2.07865 R8 4.15740 0.02142 0.00000 0.00000 0.00000 4.15740 R9 4.53184 -0.00006 -0.00008 -0.00135 -0.00143 4.53041 R10 5.01463 -0.00018 0.00017 0.00065 0.00081 5.01544 R11 2.07592 0.00007 0.00002 0.00011 0.00013 2.07604 R12 2.07852 0.00002 0.00002 0.00007 0.00009 2.07861 R13 4.15740 0.02145 0.00000 0.00000 0.00000 4.15740 R14 4.52953 0.00006 -0.00036 0.00136 0.00100 4.53053 R15 5.01694 0.00003 0.00016 -0.00032 -0.00016 5.01678 R16 2.07690 0.00001 0.00003 0.00005 0.00008 2.07699 R17 2.07788 0.00002 0.00001 0.00003 0.00004 2.07792 R18 2.56475 0.00000 -0.00007 0.00032 0.00024 2.56500 R19 2.07687 0.00006 0.00002 0.00009 0.00011 2.07698 R20 2.07783 0.00005 0.00005 0.00008 0.00013 2.07797 A1 2.04323 -0.00004 -0.00001 -0.00008 -0.00009 2.04314 A2 2.09915 -0.00009 -0.00004 -0.00009 -0.00013 2.09902 A3 2.12779 0.00012 0.00003 0.00003 0.00006 2.12785 A4 2.04286 0.00002 0.00000 0.00013 0.00013 2.04299 A5 2.12806 0.00003 0.00000 -0.00001 -0.00002 2.12804 A6 2.09914 -0.00003 -0.00001 -0.00010 -0.00011 2.09903 A7 2.11124 -0.00012 -0.00004 -0.00034 -0.00038 2.11085 A8 2.13833 0.00004 0.00002 0.00013 0.00015 2.13848 A9 2.00224 0.00005 0.00004 0.00014 0.00018 2.00242 A10 2.11016 0.00008 -0.00001 0.00024 0.00023 2.11040 A11 2.13854 -0.00003 0.00001 0.00001 0.00002 2.13856 A12 2.00277 -0.00005 0.00002 -0.00016 -0.00014 2.00263 A13 2.01348 0.00000 0.00002 -0.00007 -0.00004 2.01344 A14 2.11753 0.00002 0.00001 -0.00007 -0.00006 2.11747 A15 2.11793 0.00001 0.00002 -0.00005 -0.00003 2.11790 A16 2.11736 -0.00003 0.00002 0.00004 0.00006 2.11742 A17 2.11771 0.00002 0.00001 0.00021 0.00022 2.11793 A18 2.01368 -0.00001 0.00002 -0.00007 -0.00005 2.01363 D1 0.00154 -0.00004 -0.00005 -0.00043 -0.00047 0.00106 D2 -2.96695 -0.00016 0.00007 -0.00057 -0.00050 -2.96745 D3 2.97075 -0.00010 -0.00018 -0.00132 -0.00150 2.96925 D4 0.00423 -0.00017 -0.00020 -0.00072 -0.00092 0.00332 D5 -2.85671 -0.00002 -0.00029 -0.00040 -0.00069 -2.85739 D6 -2.95957 -0.00012 -0.00007 0.00021 0.00014 -2.95943 D7 2.95907 0.00003 0.00009 0.00052 0.00060 2.95967 D8 -0.46455 0.00003 0.00016 0.00092 0.00108 -0.46347 D9 -0.00395 -0.00010 0.00021 0.00035 0.00056 -0.00339 D10 0.00095 0.00007 0.00001 -0.00159 -0.00158 -0.00064 D11 2.85072 -0.00002 0.00024 -0.00089 -0.00065 2.85008 D12 -2.84960 -0.00004 -0.00022 -0.00082 -0.00103 -2.85063 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.002553 0.001800 NO RMS Displacement 0.000624 0.001200 YES Predicted change in Energy=-2.457849D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111170 0.219948 -0.195428 2 1 0 -0.130814 0.618518 0.832079 3 6 0 1.141153 0.231708 -0.870447 4 1 0 2.004528 0.637654 -0.318317 5 6 0 -1.271861 -0.070639 -0.839626 6 1 0 -2.243541 0.088375 -0.352248 7 6 0 1.245417 -0.046159 -2.196648 8 1 0 2.184673 0.130822 -2.738300 9 1 0 0.521427 -0.682692 -2.726328 10 1 0 -1.306541 -0.700986 -1.740406 11 6 0 -0.023317 1.591226 -2.937786 12 1 0 0.786498 2.266971 -2.628627 13 1 0 0.092890 1.141988 -3.934670 14 6 0 -1.217722 1.579971 -2.293088 15 1 0 -1.413211 2.245843 -1.440797 16 1 0 -2.108254 1.121178 -2.746530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102277 0.000000 3 C 1.422709 2.160120 0.000000 4 H 2.160037 2.425585 1.102296 0.000000 5 C 1.358910 2.138112 2.432077 3.392369 0.000000 6 H 2.142175 2.479375 3.427132 4.283568 1.098629 7 C 2.432287 3.392491 1.359003 2.138218 2.859859 8 H 3.427103 4.283332 2.141958 2.479042 3.948819 9 H 2.760506 3.844585 2.159742 3.121125 2.673974 10 H 2.159627 3.121074 2.760065 3.844148 1.099974 11 C 3.067353 3.894817 2.734625 3.447184 2.953462 12 H 3.304023 3.941490 2.712798 3.078280 3.591906 13 H 3.856648 4.800621 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 4.119390 3.856098 4.800520 2.399221 6 7 8 9 10 6 H 0.000000 7 C 3.948764 0.000000 8 H 5.030320 1.098595 0.000000 9 H 3.725030 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 2.886974 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 2.654058 2.953076 3.724854 2.886518 2.348641 15 H 2.555202 3.590666 4.370537 3.737879 2.963941 16 H 2.611048 3.593348 4.405688 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 1.430431 0.520173 8 1 0 -0.311079 2.515564 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 1.964707 -1.253214 0.556601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192809 3.7946334 2.4168710 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 124.7520241294 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= 8.650787 Diff= 0.431D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.313540 Diff=-0.534D+01 RMSDP= 0.581D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 2.957030 Diff=-0.357D+00 RMSDP= 0.244D-02. It= 4 PL= 0.132D-02 DiagD=F ESCF= 2.911891 Diff=-0.451D-01 RMSDP= 0.299D-03. It= 5 PL= 0.524D-03 DiagD=F ESCF= 2.923478 Diff= 0.116D-01 RMSDP= 0.178D-03. It= 6 PL= 0.213D-03 DiagD=F ESCF= 2.923305 Diff=-0.172D-03 RMSDP= 0.207D-03. It= 7 PL= 0.472D-04 DiagD=F ESCF= 2.923143 Diff=-0.162D-03 RMSDP= 0.514D-04. It= 8 PL= 0.240D-04 DiagD=F ESCF= 2.923189 Diff= 0.454D-04 RMSDP= 0.356D-04. 3-point extrapolation. It= 9 PL= 0.150D-04 DiagD=F ESCF= 2.923182 Diff=-0.621D-05 RMSDP= 0.575D-04. It= 10 PL= 0.546D-04 DiagD=F ESCF= 2.923171 Diff=-0.109D-04 RMSDP= 0.531D-04. It= 11 PL= 0.223D-04 DiagD=F ESCF= 2.923190 Diff= 0.182D-04 RMSDP= 0.371D-04. It= 12 PL= 0.140D-04 DiagD=F ESCF= 2.923183 Diff=-0.673D-05 RMSDP= 0.637D-04. 3-point extrapolation. It= 13 PL= 0.238D-05 DiagD=F ESCF= 2.923170 Diff=-0.129D-04 RMSDP= 0.658D-05. It= 14 PL= 0.146D-05 DiagD=F ESCF= 2.923177 Diff= 0.750D-05 RMSDP= 0.432D-05. It= 15 PL= 0.876D-06 DiagD=F ESCF= 2.923177 Diff=-0.878D-06 RMSDP= 0.687D-05. It= 16 PL= 0.354D-06 DiagD=F ESCF= 2.923176 Diff=-0.155D-06 RMSDP= 0.930D-06. 4-point extrapolation. It= 17 PL= 0.192D-06 DiagD=F ESCF= 2.923177 Diff= 0.725D-07 RMSDP= 0.644D-06. It= 18 PL= 0.177D-06 DiagD=F ESCF= 2.923177 Diff= 0.452D-08 RMSDP= 0.436D-05. It= 19 PL= 0.322D-06 DiagD=F ESCF= 2.923176 Diff=-0.522D-07 RMSDP= 0.923D-06. It= 20 PL= 0.222D-06 DiagD=F ESCF= 2.923177 Diff= 0.477D-07 RMSDP= 0.647D-06. 3-point extrapolation. It= 21 PL= 0.145D-06 DiagD=F ESCF= 2.923177 Diff=-0.204D-08 RMSDP= 0.146D-05. It= 22 PL= 0.592D-06 DiagD=F ESCF= 2.923177 Diff=-0.120D-08 RMSDP= 0.801D-06. It= 23 PL= 0.182D-06 DiagD=F ESCF= 2.923177 Diff= 0.224D-08 RMSDP= 0.560D-06. It= 24 PL= 0.123D-06 DiagD=F ESCF= 2.923177 Diff=-0.154D-08 RMSDP= 0.114D-05. It= 25 PL= 0.278D-07 DiagD=F ESCF= 2.923177 Diff=-0.390D-08 RMSDP= 0.453D-07. Energy= 0.107426863053 NIter= 26. Dipole moment= 0.153458 -0.000328 0.055866 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093374 0.000029692 -0.000034133 2 1 0.000000671 -0.000025693 0.000018924 3 6 -0.000041194 0.000020362 0.000008717 4 1 0.000009365 -0.000006187 -0.000015775 5 6 -0.000580347 -0.016098820 0.014126993 6 1 -0.000011591 -0.000002823 0.000005007 7 6 0.012347645 -0.015970918 0.007314604 8 1 0.000010361 0.000012160 -0.000053570 9 1 0.000008336 0.000001327 -0.000000173 10 1 -0.000002168 0.000008594 0.000008606 11 6 -0.012486939 0.015970279 -0.007148440 12 1 -0.000010668 -0.000010104 0.000015258 13 1 -0.000000840 -0.000012550 0.000008038 14 6 0.000646065 0.016057990 -0.014232480 15 1 0.000003110 0.000011382 -0.000019989 16 1 0.000014820 0.000015309 -0.000001588 ------------------------------------------------------------------- Cartesian Forces: Max 0.016098820 RMS 0.006196524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021483549 RMS 0.004293352 Search for a local minimum. Step number 27 out of a maximum of 60 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3117086E-07 0.1476258E-05 0.2111478E-01 Update second derivatives using D2CorL and points 26 27 Trust test= 9.37D-01 RLast= 3.77D-03 DXMaxT set to 7.07D-02 RFO step: Lambda= 3.52525209D-08. Quartic linear search produced a step of -0.05960. Iteration 1 RMS(Cart)= 0.00063480 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08300 0.00001 0.00000 0.00005 0.00004 2.08305 R2 2.68853 -0.00007 0.00000 -0.00016 -0.00016 2.68837 R3 2.56797 0.00008 0.00001 0.00015 0.00017 2.56813 R4 2.08304 0.00000 0.00000 0.00000 0.00000 2.08304 R5 2.56814 -0.00008 0.00000 -0.00002 -0.00002 2.56812 R6 2.07611 0.00000 0.00000 0.00006 0.00006 2.07617 R7 2.07865 -0.00001 0.00000 0.00000 -0.00001 2.07864 R8 4.15740 0.02145 0.00000 0.00000 0.00000 4.15740 R9 4.53041 -0.00002 0.00009 0.00020 0.00029 4.53070 R10 5.01544 0.00001 -0.00005 0.00047 0.00043 5.01587 R11 2.07604 -0.00005 -0.00001 0.00016 0.00015 2.07619 R12 2.07861 -0.00001 -0.00001 0.00002 0.00001 2.07862 R13 4.15740 0.02148 0.00000 0.00000 0.00000 4.15740 R14 4.53053 0.00003 -0.00006 0.00045 0.00039 4.53092 R15 5.01678 0.00014 0.00001 -0.00090 -0.00089 5.01590 R16 2.07699 -0.00002 -0.00001 0.00002 0.00001 2.07700 R17 2.07792 0.00000 0.00000 0.00001 0.00001 2.07793 R18 2.56500 -0.00013 -0.00001 -0.00025 -0.00027 2.56473 R19 2.07698 0.00000 -0.00001 0.00001 0.00000 2.07698 R20 2.07797 -0.00002 -0.00001 0.00001 0.00000 2.07797 A1 2.04314 0.00003 0.00001 0.00006 0.00006 2.04320 A2 2.09902 0.00002 0.00001 -0.00009 -0.00008 2.09894 A3 2.12785 -0.00006 0.00000 0.00008 0.00007 2.12793 A4 2.04299 0.00007 -0.00001 0.00023 0.00022 2.04321 A5 2.12804 -0.00013 0.00000 -0.00009 -0.00009 2.12796 A6 2.09903 0.00006 0.00001 -0.00014 -0.00014 2.09889 A7 2.11085 0.00000 0.00002 -0.00011 -0.00009 2.11076 A8 2.13848 0.00000 -0.00001 0.00002 0.00001 2.13849 A9 2.00242 -0.00001 -0.00001 0.00008 0.00007 2.00249 A10 2.11040 0.00010 -0.00001 0.00031 0.00030 2.11070 A11 2.13856 -0.00003 0.00000 -0.00004 -0.00004 2.13852 A12 2.00263 -0.00004 0.00001 -0.00012 -0.00011 2.00252 A13 2.01344 0.00001 0.00000 0.00013 0.00014 2.01358 A14 2.11747 0.00001 0.00000 -0.00009 -0.00009 2.11738 A15 2.11790 0.00001 0.00000 0.00004 0.00004 2.11794 A16 2.11742 -0.00003 0.00000 -0.00007 -0.00008 2.11735 A17 2.11793 -0.00001 -0.00001 -0.00001 -0.00003 2.11790 A18 2.01363 0.00001 0.00000 -0.00002 -0.00002 2.01361 D1 0.00106 -0.00004 0.00003 -0.00095 -0.00093 0.00014 D2 -2.96745 -0.00004 0.00003 -0.00095 -0.00092 -2.96837 D3 2.96925 -0.00009 0.00009 -0.00063 -0.00054 2.96871 D4 0.00332 -0.00002 0.00005 0.00038 0.00044 0.00375 D5 -2.85739 0.00000 0.00004 0.00042 0.00046 -2.85694 D6 -2.95943 0.00003 -0.00001 0.00004 0.00003 -2.95940 D7 2.95967 -0.00012 -0.00004 -0.00033 -0.00037 2.95931 D8 -0.46347 0.00000 -0.00006 0.00032 0.00025 -0.46321 D9 -0.00339 -0.00012 -0.00003 -0.00036 -0.00040 -0.00379 D10 -0.00064 0.00009 0.00009 0.00055 0.00065 0.00001 D11 2.85008 -0.00002 0.00004 0.00011 0.00015 2.85022 D12 -2.85063 -0.00002 0.00006 0.00021 0.00027 -2.85036 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001680 0.001800 YES RMS Displacement 0.000635 0.001200 YES Predicted change in Energy=-1.230466D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4227 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.3589 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R5 R(3,7) 1.359 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0986 -DE/DX = 0.0 ! ! R7 R(5,10) 1.1 -DE/DX = 0.0 ! ! R8 R(5,14) 2.2 -DE/DX = 0.0214 ! ! R9 R(5,15) 2.3974 -DE/DX = 0.0 ! ! R10 R(6,14) 2.6541 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0986 -DE/DX = 0.0 ! ! R12 R(7,9) 1.1 -DE/DX = 0.0 ! ! R13 R(7,11) 2.2 -DE/DX = 0.0215 ! ! R14 R(7,12) 2.3975 -DE/DX = 0.0 ! ! R15 R(8,11) 2.6548 -DE/DX = 0.0001 ! ! R16 R(11,12) 1.0991 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R18 R(11,14) 1.3573 -DE/DX = -0.0001 ! ! R19 R(14,15) 1.0991 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0633 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.2649 -DE/DX = 0.0 ! ! A3 A(3,1,5) 121.9169 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 117.0546 -DE/DX = 0.0001 ! ! A5 A(1,3,7) 121.9278 -DE/DX = -0.0001 ! ! A6 A(4,3,7) 120.2655 -DE/DX = 0.0001 ! ! A7 A(1,5,6) 120.9429 -DE/DX = 0.0 ! ! A8 A(1,5,10) 122.5258 -DE/DX = 0.0 ! ! A9 A(6,5,10) 114.7302 -DE/DX = 0.0 ! ! A10 A(3,7,8) 120.9169 -DE/DX = 0.0001 ! ! A11 A(3,7,9) 122.5306 -DE/DX = 0.0 ! ! A12 A(8,7,9) 114.7423 -DE/DX = 0.0 ! ! A13 A(12,11,13) 115.3617 -DE/DX = 0.0 ! ! A14 A(12,11,14) 121.3223 -DE/DX = 0.0 ! ! A15 A(13,11,14) 121.3468 -DE/DX = 0.0 ! ! A16 A(11,14,15) 121.3193 -DE/DX = 0.0 ! ! A17 A(11,14,16) 121.3485 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.3724 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.061 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -170.0222 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 170.1255 -DE/DX = -0.0001 ! ! D4 D(2,1,5,6) 0.19 -DE/DX = 0.0 ! ! D5 D(2,1,5,10) -163.7165 -DE/DX = 0.0 ! ! D6 D(3,1,5,6) -169.563 -DE/DX = 0.0 ! ! D7 D(1,3,7,8) 169.5769 -DE/DX = -0.0001 ! ! D8 D(1,3,7,9) -26.5548 -DE/DX = 0.0 ! ! D9 D(4,3,7,8) -0.1945 -DE/DX = -0.0001 ! ! D10 D(12,11,14,15) -0.0364 -DE/DX = 0.0001 ! ! D11 D(12,11,14,16) 163.2974 -DE/DX = 0.0 ! ! D12 D(13,11,14,15) -163.3291 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111170 0.219948 -0.195428 2 1 0 -0.130814 0.618518 0.832079 3 6 0 1.141153 0.231708 -0.870447 4 1 0 2.004528 0.637654 -0.318317 5 6 0 -1.271861 -0.070639 -0.839626 6 1 0 -2.243541 0.088375 -0.352248 7 6 0 1.245417 -0.046159 -2.196648 8 1 0 2.184673 0.130822 -2.738300 9 1 0 0.521427 -0.682692 -2.726328 10 1 0 -1.306541 -0.700986 -1.740406 11 6 0 -0.023317 1.591226 -2.937786 12 1 0 0.786498 2.266971 -2.628627 13 1 0 0.092890 1.141988 -3.934670 14 6 0 -1.217722 1.579971 -2.293088 15 1 0 -1.413211 2.245843 -1.440797 16 1 0 -2.108254 1.121178 -2.746530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102277 0.000000 3 C 1.422709 2.160120 0.000000 4 H 2.160037 2.425585 1.102296 0.000000 5 C 1.358910 2.138112 2.432077 3.392369 0.000000 6 H 2.142175 2.479375 3.427132 4.283568 1.098629 7 C 2.432287 3.392491 1.359003 2.138218 2.859859 8 H 3.427103 4.283332 2.141958 2.479042 3.948819 9 H 2.760506 3.844585 2.159742 3.121125 2.673974 10 H 2.159627 3.121074 2.760065 3.844148 1.099974 11 C 3.067353 3.894817 2.734625 3.447184 2.953462 12 H 3.304023 3.941490 2.712798 3.078280 3.591906 13 H 3.856648 4.800621 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 4.119390 3.856098 4.800520 2.399221 6 7 8 9 10 6 H 0.000000 7 C 3.948764 0.000000 8 H 5.030320 1.098595 0.000000 9 H 3.725030 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 2.886974 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 2.654058 2.953076 3.724854 2.886518 2.348641 15 H 2.555202 3.590666 4.370537 3.737879 2.963941 16 H 2.611048 3.593348 4.405688 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 1.430431 0.520173 8 1 0 -0.311079 2.515564 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 1.964707 -1.253214 0.556601 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3192809 3.7946334 2.4168710 ********************************************************************** 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 0.886890 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 4.221322 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 0.113110 10 H 0.113078 11 C -0.221322 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 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,5,B10,1,A9,3,D8,0 H,11,B11,5,A10,1,D9,0 H,11,B12,5,A11,1,D10,0 C,11,B13,5,A12,1,D11,0 H,14,B14,11,A13,5,D12,0 H,14,B15,11,A14,5,D13,0 Variables: B1=1.10227717 B2=1.4227094 B3=1.10229581 B4=1.35890984 B5=1.09862926 B6=1.35900313 B7=1.098595 B8=1.09995331 B9=1.09997433 B10=2.95346157 B11=1.09909522 B12=1.09958881 B13=1.35733838 B14=1.09909157 B15=1.09961191 A1=117.06329809 A2=117.05458305 A3=121.91688766 A4=120.94294442 A5=121.92780498 A6=120.91691179 A7=122.53055025 A8=122.5258069 A9=81.68430431 A10=117.23214406 A11=117.312545 A12=44.43186015 A13=121.31933938 A14=121.34854348 D1=0.06095142 D2=170.1255235 D3=-169.56303076 D4=0.04235618 D5=169.57686898 D6=-26.55478776 D7=26.530465 D8=-40.63626226 D9=-19.76829119 D10=124.12643905 D11=-127.83961772 D12=98.26837963 D13=-98.39775041 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C6H10|PCUSER|14-Dec-2010|0||# opt=modredund ant am1 geom=connectivity||DA transition state optimisation||0,1|C,-0. 1111697466,0.2199478111,-0.1954278975|H,-0.1308138535,0.618518312,0.83 20790974|C,1.1411533202,0.2317080094,-0.8704469171|H,2.0045282224,0.63 76538797,-0.3183166877|C,-1.2718607519,-0.0706394991,-0.8396261223|H,- 2.2435413743,0.0883750601,-0.3522480483|C,1.2454166041,-0.0461591554,- 2.1966476969|H,2.1846726436,0.130821504,-2.7382997092|H,0.5214268587,- 0.6826923496,-2.7263283731|H,-1.3065414055,-0.7009860146,-1.7404058166 |C,-0.0233166089,1.5912257932,-2.9377863912|H,0.7864976237,2.266971212 7,-2.6286272905|H,0.0928899003,1.1419884307,-3.9346702362|C,-1.2177224 33,1.5799714689,-2.2930883595|H,-1.4132106973,2.2458434024,-1.44079663 62|H,-2.1082535329,1.1211778921,-2.7465298364||Version=IA32W-G03RevE.0 1|State=1-A|HF=0.1074269|RMSD=0.000e+000|RMSF=6.197e-003|Thermal=0.|Di pole=-0.0765243,0.0303053,-0.1410536|PG=C01 [X(C6H10)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Dec 14 15:27:09 2010.