Entering Link 1 = C:\G09W\l1.exe PID= 6684. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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. 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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 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 02-Dec-2013 ****************************************** %chk=C:\Users\Keir\Dropbox\Physical Computational\Diels Alder\ethenebutadienefre eze.chk ---------------------------------------- # opt=modredundant am1 geom=connectivity ---------------------------------------- 1/14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------------------- Ethene-Butadiene Frozen Coords transition state ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.55652 -0.43257 0.00304 C 0.37562 -0.24487 0.00321 C -0.49488 2.16326 0.00321 C -2.10046 1.07213 0.00441 H -1.92982 -0.97926 -0.90016 H -1.92985 -0.98025 0.90563 H -2.73817 1.25436 -0.89788 H -2.73657 1.25394 0.9079 C 0.87412 0.48703 -1.23985 H 1.50233 -0.20672 -1.85472 C 0.35576 1.91905 -1.24023 H 0.39493 2.85399 -1.85532 H -0.87597 3.21752 0.00325 H 0.7567 -1.29912 0.00322 H 0.1303 1.98439 0.91511 H 0.74153 0.29226 0.91536 The following ModRedundant input section has been read: B 3 4 F B 1 2 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9412 Frozen ! ! R2 R(1,4) 1.6 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,16) 1.12 estimate D2E/DX2 ! ! R8 R(3,4) 1.9412 Frozen ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.12 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.5229 estimate D2E/DX2 ! ! R16 R(11,12) 1.1198 estimate D2E/DX2 ! ! A1 A(2,1,4) 104.3259 estimate D2E/DX2 ! ! A2 A(2,1,5) 112.2756 estimate D2E/DX2 ! ! A3 A(2,1,6) 112.274 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2724 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2386 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 111.801 estimate D2E/DX2 ! ! A8 A(1,2,14) 104.3247 estimate D2E/DX2 ! ! A9 A(1,2,16) 111.815 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,16) 109.0639 estimate D2E/DX2 ! ! A12 A(14,2,16) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,11) 111.8104 estimate D2E/DX2 ! ! A14 A(4,3,13) 104.3256 estimate D2E/DX2 ! ! A15 A(4,3,15) 111.8025 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.0672 estimate D2E/DX2 ! ! A18 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 104.3248 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2395 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2726 estimate D2E/DX2 ! ! A22 A(3,4,7) 112.2746 estimate D2E/DX2 ! ! A23 A(3,4,8) 112.2757 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4716 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.8738 estimate D2E/DX2 ! ! A27 A(10,9,11) 140.6545 estimate D2E/DX2 ! ! A28 A(3,11,9) 109.8742 estimate D2E/DX2 ! ! A29 A(3,11,12) 109.4759 estimate D2E/DX2 ! ! A30 A(9,11,12) 140.6499 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -61.3626 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9495 estimate D2E/DX2 ! ! D3 D(4,1,2,16) 61.2546 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 58.0474 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -60.6405 estimate D2E/DX2 ! ! D6 D(5,1,2,16) -179.3354 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2689 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 60.581 estimate D2E/DX2 ! ! D9 D(6,1,2,16) -58.1139 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0665 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8041 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.6896 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.69 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0476 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5539 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8035 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4589 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0474 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -115.3372 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 64.6311 estimate D2E/DX2 ! ! D21 D(14,2,9,10) 0.0 estimate D2E/DX2 ! ! D22 D(14,2,9,11) 179.9683 estimate D2E/DX2 ! ! D23 D(16,2,9,10) 120.4901 estimate D2E/DX2 ! ! D24 D(16,2,9,11) -59.5415 estimate D2E/DX2 ! ! D25 D(11,3,4,1) 61.2572 estimate D2E/DX2 ! ! D26 D(11,3,4,7) -58.112 estimate D2E/DX2 ! ! D27 D(11,3,4,8) -179.3332 estimate D2E/DX2 ! ! D28 D(13,3,4,1) 179.9513 estimate D2E/DX2 ! ! D29 D(13,3,4,7) 60.5821 estimate D2E/DX2 ! ! D30 D(13,3,4,8) -60.6391 estimate D2E/DX2 ! ! D31 D(15,3,4,1) -61.3621 estimate D2E/DX2 ! ! D32 D(15,3,4,7) 179.2687 estimate D2E/DX2 ! ! D33 D(15,3,4,8) 58.0475 estimate D2E/DX2 ! ! D34 D(4,3,11,9) -64.6878 estimate D2E/DX2 ! ! D35 D(4,3,11,12) 115.3444 estimate D2E/DX2 ! ! D36 D(13,3,11,9) 179.9679 estimate D2E/DX2 ! ! D37 D(13,3,11,12) 0.0 estimate D2E/DX2 ! ! D38 D(15,3,11,9) 59.4778 estimate D2E/DX2 ! ! D39 D(15,3,11,12) -120.4901 estimate D2E/DX2 ! ! D40 D(2,9,11,3) 0.0517 estimate D2E/DX2 ! ! D41 D(2,9,11,12) -179.9961 estimate D2E/DX2 ! ! D42 D(10,9,11,3) -179.9954 estimate D2E/DX2 ! ! D43 D(10,9,11,12) -0.0432 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556524 -0.432568 0.003044 2 6 0 0.375625 -0.244871 0.003214 3 6 0 -0.494881 2.163260 0.003214 4 6 0 -2.100462 1.072135 0.004408 5 1 0 -1.929816 -0.979265 -0.900159 6 1 0 -1.929848 -0.980252 0.905631 7 1 0 -2.738169 1.254357 -0.897876 8 1 0 -2.736573 1.253944 0.907905 9 6 0 0.874122 0.487034 -1.239850 10 1 0 1.502329 -0.206721 -1.854716 11 6 0 0.355758 1.919047 -1.240232 12 1 0 0.394933 2.853988 -1.855322 13 1 0 -0.875969 3.217515 0.003246 14 1 0 0.756701 -1.299122 0.003216 15 1 0 0.130296 1.984392 0.915113 16 1 0 0.741529 0.292259 0.915358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.804534 2.560640 0.000000 4 C 1.600000 2.804552 1.941248 0.000000 5 H 1.119821 2.582727 3.570796 2.248466 0.000000 6 H 1.119818 2.582702 3.571436 2.248022 1.805790 7 H 2.248034 3.571464 2.582713 1.119818 2.375396 8 H 2.248468 3.570810 2.582731 1.119821 2.984488 9 C 2.880711 1.526235 2.495819 3.276990 3.182372 10 H 3.585926 2.173206 3.613525 4.251107 3.645219 11 C 3.276073 2.495815 1.526232 2.880868 3.706712 12 H 4.250077 3.613510 2.173253 3.586166 4.583734 13 H 3.712986 3.681658 1.121018 2.470231 4.420373 14 H 2.470208 1.121010 3.681650 3.712982 2.852327 15 H 3.085276 2.421025 1.120000 2.576408 4.040116 16 H 2.576575 1.120000 2.421025 3.084631 3.471161 6 7 8 9 10 6 H 0.000000 7 H 2.983202 0.000000 8 H 2.375382 1.805782 0.000000 9 C 3.823384 3.708689 4.270611 0.000000 10 H 4.471880 4.586077 5.266299 1.119822 0.000000 11 C 4.270206 3.182986 3.823527 1.522945 2.492209 12 H 5.265820 3.645799 4.472347 2.492167 3.254883 13 H 4.421109 2.851982 2.852344 3.473274 4.564397 14 H 2.851943 4.421124 4.420358 2.179301 2.280617 15 H 3.610180 3.471019 2.958470 2.727494 3.788853 16 H 2.958992 4.040018 3.608612 2.168049 2.915666 11 12 13 14 15 11 C 0.000000 12 H 1.119814 0.000000 13 H 2.179314 2.280706 0.000000 14 H 3.473259 4.564357 4.802668 0.000000 15 H 2.168090 2.915740 1.834302 3.464881 0.000000 16 H 2.727971 3.789360 3.464877 1.834319 1.799144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.465498 -0.800657 -0.219923 2 6 0 0.268613 -1.280143 0.509037 3 6 0 0.267499 1.280496 0.508726 4 6 0 -1.466730 0.799342 -0.218863 5 1 0 -1.610360 -1.188080 -1.260557 6 1 0 -2.310347 -1.189100 0.404043 7 1 0 -1.613083 1.187313 -1.259080 8 1 0 -2.311476 1.186281 0.406182 9 6 0 1.411581 -0.760905 -0.358954 10 1 0 1.977408 -1.626709 -0.788167 11 6 0 1.410450 0.762040 -0.359750 12 1 0 1.975366 1.628173 -0.789481 13 1 0 0.267008 2.401514 0.508623 14 1 0 0.269082 -2.401153 0.509167 15 1 0 0.400312 0.899933 1.553682 16 1 0 0.400610 -0.899211 1.553961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515988 3.4616811 2.3155075 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.2557712035 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 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. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.187994616136 A.U. after 12 cycles Convg = 0.8385D-08 -V/T = 1.0089 ********************************************************************** 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 -- -1.28182 -1.10045 -1.04932 -0.85768 -0.81634 Alpha occ. eigenvalues -- -0.68747 -0.59785 -0.54762 -0.49649 -0.48391 Alpha occ. eigenvalues -- -0.47101 -0.45678 -0.45007 -0.41780 -0.41527 Alpha occ. eigenvalues -- -0.37221 -0.31991 Alpha virt. eigenvalues -- 0.02171 0.07361 0.10705 0.13368 0.14960 Alpha virt. eigenvalues -- 0.15861 0.15887 0.16559 0.17436 0.17442 Alpha virt. eigenvalues -- 0.18011 0.18175 0.18263 0.18711 0.19093 Alpha virt. eigenvalues -- 0.19479 0.21783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.161419 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.147587 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.147581 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161440 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.917360 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.920464 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917424 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.920405 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.171062 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847893 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.171017 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847892 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.930107 0.000000 0.000000 0.000000 14 H 0.000000 0.930109 0.000000 0.000000 15 H 0.000000 0.000000 0.904125 0.000000 16 H 0.000000 0.000000 0.000000 0.904114 Mulliken atomic charges: 1 1 C -0.161419 2 C -0.147587 3 C -0.147581 4 C -0.161440 5 H 0.082640 6 H 0.079536 7 H 0.082576 8 H 0.079595 9 C -0.171062 10 H 0.152107 11 C -0.171017 12 H 0.152108 13 H 0.069893 14 H 0.069891 15 H 0.095875 16 H 0.095886 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000756 2 C 0.018190 3 C 0.018187 4 C 0.000731 9 C -0.018955 11 C -0.018909 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1900 Y= -0.0001 Z= 0.1306 Tot= 0.2305 N-N= 1.392557712035D+02 E-N=-2.354787477916D+02 KE=-2.101281219171D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035042047 0.075910055 0.000777802 2 6 -0.039323384 -0.010514841 -0.037859263 3 6 -0.037007978 -0.017069119 -0.037819247 4 6 0.075484023 -0.035957463 0.000499379 5 1 0.017938109 0.006820677 0.004816112 6 1 0.018060028 0.006747491 -0.004610387 7 1 0.018134834 0.006262575 0.004795120 8 1 0.018219181 0.006321921 -0.004630364 9 6 -0.076462985 0.114614843 0.040327578 10 1 -0.010883395 0.032878240 -0.002914625 11 6 0.014734796 -0.136938587 0.040474724 12 1 0.012651191 -0.032231555 -0.002907078 13 1 -0.003587481 -0.011425841 0.001389702 14 1 -0.010059994 0.006487346 0.001390653 15 1 -0.018083111 -0.001470923 -0.001864081 16 1 -0.014855881 -0.010434819 -0.001866024 ------------------------------------------------------------------- Cartesian Forces: Max 0.136938587 RMS 0.037170994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.164531765 RMS 0.027205296 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00255 0.00437 0.00449 0.00783 0.00935 Eigenvalues --- 0.02636 0.03529 0.04537 0.04950 0.05081 Eigenvalues --- 0.05527 0.05831 0.06425 0.06731 0.06947 Eigenvalues --- 0.06952 0.08920 0.09005 0.09350 0.11431 Eigenvalues --- 0.11651 0.16000 0.16000 0.17348 0.19446 Eigenvalues --- 0.21812 0.23203 0.27854 0.28977 0.29848 Eigenvalues --- 0.31461 0.31462 0.31564 0.31564 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.31583 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25200201D-01 EMin= 2.55350670D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.540 Iteration 1 RMS(Cart)= 0.04505713 RMS(Int)= 0.00142619 Iteration 2 RMS(Cart)= 0.00198062 RMS(Int)= 0.00037666 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00037666 Iteration 1 RMS(Cart)= 0.00003247 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.09720 0.00000 0.00000 0.00000 3.66842 R2 3.02356 -0.07211 0.00000 -0.10560 -0.10622 2.91734 R3 2.11616 -0.01319 0.00000 -0.01615 -0.01615 2.10001 R4 2.11615 -0.01304 0.00000 -0.01595 -0.01595 2.10019 R5 2.88417 -0.04420 0.00000 -0.05685 -0.05662 2.82755 R6 2.11840 -0.00952 0.00000 -0.01168 -0.01168 2.10672 R7 2.11649 -0.01138 0.00000 -0.01393 -0.01393 2.10256 R8 3.66843 -0.09720 0.00000 0.00000 0.00000 3.66843 R9 2.88416 -0.04421 0.00000 -0.05687 -0.05664 2.82753 R10 2.11842 -0.00953 0.00000 -0.01169 -0.01169 2.10673 R11 2.11649 -0.01138 0.00000 -0.01393 -0.01393 2.10257 R12 2.11615 -0.01317 0.00000 -0.01612 -0.01612 2.10003 R13 2.11615 -0.01306 0.00000 -0.01598 -0.01598 2.10017 R14 2.11616 -0.02487 0.00000 -0.03044 -0.03044 2.08572 R15 2.87795 -0.16453 0.00000 -0.20974 -0.20912 2.66883 R16 2.11614 -0.02487 0.00000 -0.03044 -0.03044 2.08571 A1 1.82083 0.00481 0.00000 0.01065 0.01046 1.83129 A2 1.95958 -0.00850 0.00000 -0.02514 -0.02517 1.93441 A3 1.95955 -0.00906 0.00000 -0.02177 -0.02192 1.93763 A4 1.92462 -0.00369 0.00000 -0.00405 -0.00425 1.92036 A5 1.92403 0.00989 0.00000 0.02303 0.02346 1.94749 A6 1.87569 0.00662 0.00000 0.01752 0.01706 1.89275 A7 1.95130 -0.02441 0.00000 -0.03584 -0.03548 1.91581 A8 1.82081 0.00222 0.00000 0.00066 0.00057 1.82138 A9 1.95154 -0.00385 0.00000 -0.02028 -0.01990 1.93164 A10 1.91767 0.01532 0.00000 0.02958 0.02955 1.94722 A11 1.90352 0.01237 0.00000 0.02366 0.02249 1.92602 A12 1.91767 -0.00162 0.00000 0.00235 0.00186 1.91953 A13 1.95146 -0.02438 0.00000 -0.03581 -0.03546 1.91600 A14 1.82083 0.00222 0.00000 0.00067 0.00058 1.82141 A15 1.95132 -0.00386 0.00000 -0.02028 -0.01990 1.93142 A16 1.91768 0.01531 0.00000 0.02958 0.02955 1.94723 A17 1.90358 0.01235 0.00000 0.02363 0.02246 1.92604 A18 1.91763 -0.00162 0.00000 0.00236 0.00186 1.91950 A19 1.82081 0.00478 0.00000 0.01060 0.01041 1.83122 A20 1.92404 -0.00364 0.00000 -0.00394 -0.00415 1.91990 A21 1.92462 0.00986 0.00000 0.02294 0.02337 1.94799 A22 1.95956 -0.00850 0.00000 -0.02513 -0.02516 1.93441 A23 1.95958 -0.00904 0.00000 -0.02176 -0.02191 1.93767 A24 1.87568 0.00661 0.00000 0.01752 0.01706 1.89274 A25 1.91064 0.01568 0.00000 0.02846 0.02816 1.93880 A26 1.91766 0.01999 0.00000 0.04025 0.04083 1.95849 A27 2.45488 -0.03567 0.00000 -0.06871 -0.06901 2.38588 A28 1.91767 0.02000 0.00000 0.04025 0.04083 1.95849 A29 1.91071 0.01567 0.00000 0.02844 0.02814 1.93886 A30 2.45480 -0.03566 0.00000 -0.06869 -0.06898 2.38582 D1 -1.07098 0.01425 0.00000 0.03606 0.03632 -1.03466 D2 3.14071 0.00712 0.00000 0.01869 0.01895 -3.12352 D3 1.06909 0.00969 0.00000 0.02584 0.02640 1.09549 D4 1.01312 0.00832 0.00000 0.02456 0.02444 1.03756 D5 -1.05838 0.00119 0.00000 0.00719 0.00707 -1.05130 D6 -3.12999 0.00376 0.00000 0.01434 0.01452 -3.11547 D7 3.12883 0.00417 0.00000 0.01327 0.01343 -3.14092 D8 1.05734 -0.00296 0.00000 -0.00410 -0.00394 1.05340 D9 -1.01428 -0.00039 0.00000 0.00305 0.00351 -1.01077 D10 0.00116 -0.00001 0.00000 -0.00005 -0.00005 0.00111 D11 2.10843 -0.00918 0.00000 -0.02568 -0.02593 2.08250 D12 -2.10643 0.00283 0.00000 0.00771 0.00753 -2.09890 D13 -2.10644 0.00917 0.00000 0.02564 0.02589 -2.08055 D14 0.00083 0.00000 0.00000 0.00000 0.00000 0.00083 D15 2.06916 0.01201 0.00000 0.03339 0.03347 2.10262 D16 2.10842 -0.00284 0.00000 -0.00775 -0.00757 2.10085 D17 -2.06750 -0.01201 0.00000 -0.03338 -0.03346 -2.10095 D18 0.00083 0.00000 0.00000 0.00001 0.00001 0.00083 D19 -2.01301 -0.00338 0.00000 -0.01206 -0.01154 -2.02455 D20 1.12803 -0.00377 0.00000 -0.01661 -0.01598 1.11205 D21 0.00000 -0.00564 0.00000 -0.01421 -0.01436 -0.01436 D22 3.14104 -0.00603 0.00000 -0.01877 -0.01880 3.12224 D23 2.10295 0.00949 0.00000 0.02158 0.02218 2.12513 D24 -1.03920 0.00909 0.00000 0.01702 0.01774 -1.02145 D25 1.06914 -0.01422 0.00000 -0.03599 -0.03625 1.03289 D26 -1.01425 -0.00833 0.00000 -0.02461 -0.02449 -1.03874 D27 -3.12995 -0.00419 0.00000 -0.01334 -0.01350 3.13973 D28 3.14074 -0.00709 0.00000 -0.01861 -0.01887 3.12187 D29 1.05736 -0.00120 0.00000 -0.00723 -0.00711 1.05025 D30 -1.05835 0.00295 0.00000 0.00405 0.00389 -1.05446 D31 -1.07097 -0.00966 0.00000 -0.02574 -0.02630 -1.09727 D32 3.12883 -0.00377 0.00000 -0.01436 -0.01455 3.11428 D33 1.01312 0.00038 0.00000 -0.00309 -0.00355 1.00957 D34 -1.12901 0.00378 0.00000 0.01667 0.01603 -1.11298 D35 2.01314 0.00341 0.00000 0.01212 0.01160 2.02474 D36 3.14103 0.00602 0.00000 0.01879 0.01882 -3.12333 D37 0.00000 0.00565 0.00000 0.01425 0.01439 0.01439 D38 1.03808 -0.00909 0.00000 -0.01698 -0.01770 1.02038 D39 -2.10295 -0.00946 0.00000 -0.02153 -0.02213 -2.12508 D40 0.00090 -0.00002 0.00000 -0.00005 -0.00005 0.00086 D41 -3.14152 0.00058 0.00000 0.00679 0.00606 -3.13547 D42 -3.14151 -0.00056 0.00000 -0.00674 -0.00602 3.13566 D43 -0.00075 0.00003 0.00000 0.00009 0.00009 -0.00067 Item Value Threshold Converged? Maximum Force 0.161657 0.000450 NO RMS Force 0.023202 0.000300 NO Maximum Displacement 0.226249 0.001800 NO RMS Displacement 0.046096 0.001200 NO Predicted change in Energy=-5.582593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.554997 -0.402126 0.003308 2 6 0 0.379006 -0.234612 0.004451 3 6 0 -0.485738 2.157518 0.004431 4 6 0 -2.079852 1.049707 0.004565 5 1 0 -1.905217 -0.932655 -0.908186 6 1 0 -1.906888 -0.964822 0.894768 7 1 0 -2.689501 1.234296 -0.906048 8 1 0 -2.709093 1.256716 0.896940 9 6 0 0.821715 0.526923 -1.205057 10 1 0 1.437992 -0.104435 -1.868211 11 6 0 0.341045 1.854893 -1.205382 12 1 0 0.410994 2.734262 -1.868699 13 1 0 -0.874920 3.202015 -0.015953 14 1 0 0.747610 -1.286541 -0.015979 15 1 0 0.108093 1.991092 0.930505 16 1 0 0.728802 0.272901 0.930743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.774003 2.543632 0.000000 4 C 1.543791 2.774068 1.941248 0.000000 5 H 1.111277 2.556921 3.520932 2.189376 0.000000 6 H 1.111375 2.559528 3.544204 2.209232 1.803242 7 H 2.189041 3.521708 2.556928 1.111288 2.304513 8 H 2.209586 3.543578 2.559555 1.111364 2.949244 9 C 2.823480 1.496275 2.414774 3.186782 3.107195 10 H 3.542484 2.155287 3.510549 4.149043 3.575562 11 C 3.185913 2.414781 1.496262 2.823657 3.592275 12 H 4.148067 3.510545 2.155314 3.542761 4.442262 13 H 3.667793 3.658298 1.114832 2.466720 4.353514 14 H 2.466691 1.114828 3.658292 3.667835 2.821128 15 H 3.058276 2.425845 1.112630 2.555518 3.997811 16 H 2.555687 1.112629 2.425890 3.057740 3.431193 6 7 8 9 10 6 H 0.000000 7 H 2.948142 0.000000 8 H 2.361942 1.803234 0.000000 9 C 3.752312 3.594220 4.173439 0.000000 10 H 4.422957 4.444564 5.166924 1.103714 0.000000 11 C 4.173084 3.107885 3.752455 1.412284 2.341282 12 H 5.166484 3.576264 4.423442 2.341251 3.018762 13 H 4.388269 2.820796 2.825199 3.383586 4.439936 14 H 2.824770 4.354373 4.387524 2.169804 2.303208 15 H 3.577549 3.431063 2.911523 2.685828 3.740678 16 H 2.912064 3.997859 3.576054 2.152860 2.911954 11 12 13 14 15 11 C 0.000000 12 H 1.103708 0.000000 13 H 2.169804 2.303266 0.000000 14 H 3.383575 4.439903 4.772812 0.000000 15 H 2.152865 2.911974 1.824398 3.470978 0.000000 16 H 2.686277 3.741147 3.471004 1.824416 1.826872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.449050 -0.772482 -0.215734 2 6 0 0.282557 -1.271653 0.505929 3 6 0 0.281538 1.271980 0.505610 4 6 0 -1.450176 0.771309 -0.214765 5 1 0 -1.569371 -1.152521 -1.253053 6 1 0 -2.273488 -1.182293 0.406771 7 1 0 -1.571940 1.151990 -1.251691 8 1 0 -2.274520 1.179648 0.408812 9 6 0 1.370374 -0.705643 -0.351466 10 1 0 1.962372 -1.508725 -0.823461 11 6 0 1.369395 0.706641 -0.352154 12 1 0 1.960627 1.510036 -0.824566 13 1 0 0.278844 2.386569 0.482467 14 1 0 0.280728 -2.386243 0.482985 15 1 0 0.389319 0.913752 1.553465 16 1 0 0.389611 -0.913120 1.553754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6475002 3.5756436 2.4151629 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8572542737 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.133264702111 A.U. after 11 cycles Convg = 0.5881D-08 -V/T = 1.0063 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045772845 0.057340418 0.001467938 2 6 -0.048494035 -0.022064405 -0.022520877 3 6 -0.051442337 -0.014048972 -0.022474036 4 6 0.071867262 -0.014820220 0.001231200 5 1 0.015341825 0.000827550 0.000637288 6 1 0.015037613 0.002929035 -0.000400717 7 1 0.012308619 0.009205070 0.000632681 8 1 0.013451411 0.007330741 -0.000406568 9 6 -0.042732485 0.055225046 0.024317723 10 1 -0.004475134 0.020507225 -0.006329615 11 6 0.002636594 -0.069731132 0.024419616 12 1 0.009660110 -0.018626547 -0.006330756 13 1 -0.004302998 -0.007485957 0.000938936 14 1 -0.008090352 0.003003157 0.000939662 15 1 -0.014330150 -0.001842753 0.001940279 16 1 -0.012208786 -0.007748255 0.001937246 ------------------------------------------------------------------- Cartesian Forces: Max 0.071867262 RMS 0.025363452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.091243069 RMS 0.018987665 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.47D-02 DEPred=-5.58D-02 R= 9.80D-01 SS= 1.41D+00 RLast= 3.22D-01 DXNew= 5.0454D-01 9.6653D-01 Trust test= 9.80D-01 RLast= 3.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00256 0.00435 0.00447 0.00765 0.00954 Eigenvalues --- 0.02638 0.03552 0.04539 0.05001 0.05143 Eigenvalues --- 0.05605 0.05991 0.06230 0.06786 0.06814 Eigenvalues --- 0.06999 0.08397 0.08623 0.09102 0.11162 Eigenvalues --- 0.11476 0.15220 0.15999 0.17738 0.19574 Eigenvalues --- 0.20052 0.23011 0.27782 0.29795 0.31372 Eigenvalues --- 0.31453 0.31461 0.31560 0.31564 0.31578 Eigenvalues --- 0.31582 0.31582 0.31582 0.31582 0.45381 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11263121D-02 EMin= 2.55661721D-03 Quartic linear search produced a step of 0.88335. Iteration 1 RMS(Cart)= 0.10725182 RMS(Int)= 0.00789752 Iteration 2 RMS(Cart)= 0.00908722 RMS(Int)= 0.00322693 Iteration 3 RMS(Cart)= 0.00006206 RMS(Int)= 0.00322671 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00322671 Iteration 1 RMS(Cart)= 0.00019910 RMS(Int)= 0.00001706 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00001718 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00001719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.09124 0.00000 0.00000 0.00000 3.66842 R2 2.91734 -0.03920 -0.09383 -0.02657 -0.12338 2.79396 R3 2.10001 -0.00575 -0.01426 0.00398 -0.01029 2.08972 R4 2.10019 -0.00657 -0.01409 -0.00085 -0.01494 2.08525 R5 2.82755 -0.01938 -0.05001 0.01852 -0.03005 2.79750 R6 2.10672 -0.00553 -0.01032 -0.00459 -0.01491 2.09181 R7 2.10256 -0.00576 -0.01230 -0.00090 -0.01321 2.08936 R8 3.66843 -0.09124 0.00000 0.00000 0.00000 3.66843 R9 2.82753 -0.01938 -0.05003 0.01855 -0.03005 2.79748 R10 2.10673 -0.00553 -0.01033 -0.00459 -0.01491 2.09181 R11 2.10257 -0.00576 -0.01230 -0.00089 -0.01320 2.08937 R12 2.10003 -0.00574 -0.01424 0.00397 -0.01026 2.08977 R13 2.10017 -0.00658 -0.01412 -0.00085 -0.01497 2.08520 R14 2.08572 -0.01043 -0.02689 0.00977 -0.01712 2.06859 R15 2.66883 -0.07781 -0.18473 0.03122 -0.15053 2.51830 R16 2.08571 -0.01042 -0.02689 0.00977 -0.01711 2.06859 A1 1.83129 0.01030 0.00924 0.06646 0.07542 1.90671 A2 1.93441 -0.01042 -0.02223 -0.07520 -0.09894 1.83547 A3 1.93763 -0.01040 -0.01936 -0.06181 -0.08537 1.85226 A4 1.92036 -0.00277 -0.00376 0.01224 0.00986 1.93022 A5 1.94749 0.00692 0.02073 0.04426 0.06829 2.01578 A6 1.89275 0.00607 0.01507 0.01371 0.02046 1.91321 A7 1.91581 -0.02335 -0.03134 -0.06568 -0.09446 1.82135 A8 1.82138 0.00452 0.00051 0.00816 0.00962 1.83100 A9 1.93164 -0.00479 -0.01758 -0.05069 -0.06639 1.86525 A10 1.94722 0.01320 0.02610 0.05826 0.08309 2.03031 A11 1.92602 0.01161 0.01987 0.03900 0.04876 1.97477 A12 1.91953 -0.00199 0.00164 0.00740 0.00490 1.92444 A13 1.91600 -0.02333 -0.03132 -0.06559 -0.09438 1.82162 A14 1.82141 0.00452 0.00051 0.00819 0.00963 1.83103 A15 1.93142 -0.00479 -0.01758 -0.05074 -0.06640 1.86502 A16 1.94723 0.01320 0.02610 0.05825 0.08310 2.03034 A17 1.92604 0.01160 0.01984 0.03896 0.04868 1.97472 A18 1.91950 -0.00199 0.00165 0.00739 0.00489 1.92439 A19 1.83122 0.01027 0.00920 0.06641 0.07538 1.90660 A20 1.91990 -0.00272 -0.00366 0.01241 0.01011 1.93000 A21 1.94799 0.00689 0.02065 0.04411 0.06804 2.01604 A22 1.93441 -0.01042 -0.02222 -0.07518 -0.09892 1.83548 A23 1.93767 -0.01038 -0.01935 -0.06181 -0.08536 1.85231 A24 1.89274 0.00607 0.01507 0.01370 0.02046 1.91320 A25 1.93880 0.01254 0.02488 0.02100 0.04390 1.98270 A26 1.95849 0.01512 0.03607 0.07623 0.11461 2.07310 A27 2.38588 -0.02768 -0.06096 -0.09749 -0.15990 2.22598 A28 1.95849 0.01514 0.03607 0.07627 0.11463 2.07312 A29 1.93886 0.01253 0.02486 0.02098 0.04386 1.98272 A30 2.38582 -0.02767 -0.06094 -0.09746 -0.15985 2.22597 D1 -1.03466 0.01165 0.03208 0.09434 0.12646 -0.90820 D2 -3.12352 0.00527 0.01674 0.05417 0.07183 -3.05169 D3 1.09549 0.00743 0.02332 0.06586 0.09257 1.18806 D4 1.03756 0.00900 0.02159 0.10887 0.12640 1.16397 D5 -1.05130 0.00263 0.00625 0.06870 0.07178 -0.97952 D6 -3.11547 0.00478 0.01283 0.08038 0.09251 -3.02296 D7 -3.14092 0.00271 0.01186 0.03433 0.04865 -3.09227 D8 1.05340 -0.00366 -0.00348 -0.00583 -0.00597 1.04743 D9 -1.01077 -0.00151 0.00310 0.00585 0.01476 -0.99601 D10 0.00111 0.00000 -0.00004 -0.00004 -0.00008 0.00103 D11 2.08250 -0.00787 -0.02291 -0.04479 -0.06946 2.01304 D12 -2.09890 0.00245 0.00665 0.00970 0.01408 -2.08482 D13 -2.08055 0.00787 0.02287 0.04477 0.06941 -2.01114 D14 0.00083 0.00000 0.00000 0.00002 0.00003 0.00086 D15 2.10262 0.01032 0.02956 0.05451 0.08356 2.18619 D16 2.10085 -0.00245 -0.00669 -0.00971 -0.01412 2.08673 D17 -2.10095 -0.01031 -0.02955 -0.05446 -0.08350 -2.18446 D18 0.00083 0.00000 0.00001 0.00002 0.00003 0.00087 D19 -2.02455 -0.00504 -0.01019 -0.04459 -0.05099 -2.07554 D20 1.11205 -0.00706 -0.01411 -0.08630 -0.09866 1.01339 D21 -0.01436 -0.00595 -0.01268 -0.04043 -0.05368 -0.06804 D22 3.12224 -0.00798 -0.01660 -0.08214 -0.10135 3.02089 D23 2.12513 0.00885 0.01959 0.03695 0.06145 2.18658 D24 -1.02145 0.00682 0.01567 -0.00476 0.01377 -1.00768 D25 1.03289 -0.01162 -0.03202 -0.09422 -0.12629 0.90660 D26 -1.03874 -0.00901 -0.02164 -0.10894 -0.12652 -1.16526 D27 3.13973 -0.00272 -0.01192 -0.03441 -0.04878 3.09096 D28 3.12187 -0.00524 -0.01667 -0.05400 -0.07161 3.05026 D29 1.05025 -0.00263 -0.00628 -0.06872 -0.07185 0.97840 D30 -1.05446 0.00365 0.00343 0.00580 0.00590 -1.04856 D31 -1.09727 -0.00739 -0.02323 -0.06571 -0.09235 -1.18963 D32 3.11428 -0.00478 -0.01285 -0.08043 -0.09259 3.02170 D33 1.00957 0.00150 -0.00313 -0.00590 -0.01484 0.99473 D34 -1.11298 0.00708 0.01416 0.08683 0.09922 -1.01376 D35 2.02474 0.00506 0.01024 0.04463 0.05098 2.07571 D36 -3.12333 0.00799 0.01663 0.08258 0.10184 -3.02149 D37 0.01439 0.00596 0.01271 0.04038 0.05359 0.06798 D38 1.02038 -0.00680 -0.01563 0.00525 -0.01322 1.00716 D39 -2.12508 -0.00883 -0.01955 -0.03695 -0.06146 -2.18655 D40 0.00086 -0.00002 -0.00004 -0.00032 -0.00037 0.00049 D41 -3.13547 0.00256 0.00535 0.05650 0.05460 -3.08087 D42 3.13566 -0.00254 -0.00531 -0.05631 -0.05445 3.08121 D43 -0.00067 0.00003 0.00008 0.00051 0.00052 -0.00015 Item Value Threshold Converged? Maximum Force 0.074926 0.000450 NO RMS Force 0.013262 0.000300 NO Maximum Displacement 0.394243 0.001800 NO RMS Displacement 0.107104 0.001200 NO Predicted change in Energy=-4.675061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527133 -0.357348 0.016654 2 6 0 0.413952 -0.336005 0.003772 3 6 0 -0.523722 2.257802 0.003762 4 6 0 -2.029809 1.033077 0.017665 5 1 0 -1.816938 -0.875044 -0.916551 6 1 0 -1.821157 -0.969344 0.886510 7 1 0 -2.584828 1.246468 -0.914717 8 1 0 -2.646117 1.314960 0.888464 9 6 0 0.763779 0.548327 -1.130723 10 1 0 1.342722 0.048393 -1.913765 11 6 0 0.310466 1.801486 -1.130866 12 1 0 0.435757 2.555985 -1.913999 13 1 0 -0.975515 3.263761 -0.092398 14 1 0 0.709810 -1.398325 -0.092457 15 1 0 -0.019167 2.156663 0.982358 16 1 0 0.736951 0.064276 0.982489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941244 0.000000 3 C 2.801073 2.758091 0.000000 4 C 1.478501 2.801168 1.941248 0.000000 5 H 1.105833 2.472737 3.511995 2.135181 0.000000 6 H 1.103467 2.485167 3.588461 2.192741 1.805530 7 H 2.135040 3.512908 2.472764 1.105856 2.256207 8 H 2.192895 3.587810 2.485198 1.103442 2.956642 9 C 2.717535 1.480373 2.422193 3.059070 2.954989 10 H 3.482414 2.165023 3.470160 4.009238 3.439568 11 C 3.058453 2.422185 1.480363 2.717805 3.425725 12 H 4.008475 3.470149 2.165022 3.482757 4.223921 13 H 3.664506 3.859817 1.106941 2.469738 4.303131 14 H 2.469707 1.106940 3.859809 3.664608 2.708766 15 H 3.086551 2.712677 1.105646 2.497150 4.003634 16 H 2.497335 1.105641 2.712703 3.086166 3.318287 6 7 8 9 10 6 H 0.000000 7 H 2.955915 0.000000 8 H 2.428704 1.805522 0.000000 9 C 3.613094 3.427423 4.036363 0.000000 10 H 4.345970 4.226007 5.036617 1.094652 0.000000 11 C 4.036226 2.955925 3.613278 1.332629 2.179867 12 H 5.036314 3.440543 4.346480 2.179865 2.666572 13 H 4.426347 2.708426 2.747877 3.387749 4.362361 14 H 2.747398 4.304147 4.425648 2.206891 2.410546 15 H 3.609470 3.318127 2.760099 2.768548 3.832372 16 H 2.760706 4.003896 3.608074 2.168108 2.958970 11 12 13 14 15 11 C 0.000000 12 H 1.094653 0.000000 13 H 2.206901 2.410574 0.000000 14 H 3.387707 4.362304 4.957355 0.000000 15 H 2.168069 2.958935 1.815315 3.784782 0.000000 16 H 2.768764 3.832620 3.784789 1.815337 2.224814 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.405659 -0.740084 -0.213924 2 6 0 0.287034 -1.378835 0.489791 3 6 0 0.285388 1.379255 0.489474 4 6 0 -1.406966 0.738416 -0.213170 5 1 0 -1.454050 -1.128563 -1.248143 6 1 0 -2.191089 -1.216068 0.397778 7 1 0 -1.456941 1.127643 -1.247057 8 1 0 -2.192589 1.212635 0.399608 9 6 0 1.309192 -0.665587 -0.308941 10 1 0 1.960071 -1.332242 -0.883564 11 6 0 1.308199 0.667042 -0.309327 12 1 0 1.958170 1.334329 -0.884245 13 1 0 0.245965 2.478855 0.368463 14 1 0 0.248918 -2.478499 0.368948 15 1 0 0.308690 1.112740 1.562265 16 1 0 0.309719 -1.112074 1.562528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4812201 3.8330679 2.4545507 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6737620234 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.942250545445E-01 A.U. after 12 cycles Convg = 0.3853D-08 -V/T = 1.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062517133 0.013383068 0.000108007 2 6 -0.062169840 0.003211894 -0.012103715 3 6 -0.045764940 -0.042221277 -0.012054250 4 6 0.056635663 0.029680082 -0.000021783 5 1 0.008733490 -0.003325730 -0.002002232 6 1 0.007601846 0.002117062 0.003467205 7 1 0.004582633 0.008154716 -0.001990739 8 1 0.007205125 0.003219975 0.003473576 9 6 -0.003723306 -0.030028516 0.018380978 10 1 0.001639714 0.006059049 -0.005958132 11 6 -0.022018734 0.020722449 0.018402797 12 1 0.005130068 -0.003610929 -0.005959230 13 1 -0.001867773 -0.004876194 -0.003401242 14 1 -0.004548451 0.002555411 -0.003397788 15 1 -0.005826020 -0.005690462 0.001529166 16 1 -0.008126609 0.000649401 0.001527384 ------------------------------------------------------------------- Cartesian Forces: Max 0.062517133 RMS 0.020115762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.080566419 RMS 0.012975162 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.90D-02 DEPred=-4.68D-02 R= 8.35D-01 SS= 1.41D+00 RLast= 6.61D-01 DXNew= 8.4853D-01 1.9839D+00 Trust test= 8.35D-01 RLast= 6.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00436 0.00446 0.00706 0.01055 Eigenvalues --- 0.02641 0.03366 0.04361 0.04784 0.04986 Eigenvalues --- 0.05501 0.06384 0.06586 0.06921 0.07194 Eigenvalues --- 0.07666 0.07796 0.07838 0.08510 0.10614 Eigenvalues --- 0.11797 0.14517 0.15952 0.18972 0.19873 Eigenvalues --- 0.20734 0.22717 0.27984 0.31236 0.31416 Eigenvalues --- 0.31461 0.31551 0.31564 0.31573 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.31759 0.53957 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.34482584D-02 EMin= 2.53617167D-03 Quartic linear search produced a step of 0.28416. Iteration 1 RMS(Cart)= 0.05272132 RMS(Int)= 0.00315317 Iteration 2 RMS(Cart)= 0.00228236 RMS(Int)= 0.00228302 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00228302 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00228302 Iteration 1 RMS(Cart)= 0.00008822 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000823 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.08056 0.00000 0.00000 0.00000 3.66842 R2 2.79396 -0.00483 -0.03506 -0.01998 -0.05628 2.73768 R3 2.08972 0.00096 -0.00292 0.00482 0.00189 2.09162 R4 2.08525 -0.00047 -0.00425 -0.00025 -0.00449 2.08076 R5 2.79750 -0.01926 -0.00854 -0.06948 -0.07739 2.72011 R6 2.09181 -0.00337 -0.00424 -0.01148 -0.01572 2.07610 R7 2.08936 -0.00079 -0.00375 -0.00165 -0.00541 2.08395 R8 3.66843 -0.08057 0.00000 0.00000 0.00000 3.66843 R9 2.79748 -0.01925 -0.00854 -0.06947 -0.07738 2.72010 R10 2.09181 -0.00337 -0.00424 -0.01148 -0.01572 2.07609 R11 2.08937 -0.00078 -0.00375 -0.00164 -0.00539 2.08397 R12 2.08977 0.00095 -0.00292 0.00479 0.00188 2.09164 R13 2.08520 -0.00046 -0.00425 -0.00022 -0.00447 2.08073 R14 2.06859 0.00236 -0.00487 0.01102 0.00615 2.07475 R15 2.51830 0.01054 -0.04277 0.06944 0.02791 2.54621 R16 2.06859 0.00236 -0.00486 0.01102 0.00615 2.07475 A1 1.90671 0.00567 0.02143 0.00063 0.02165 1.92835 A2 1.83547 -0.00720 -0.02811 -0.05655 -0.08506 1.75041 A3 1.85226 -0.00578 -0.02426 -0.06102 -0.08618 1.76608 A4 1.93022 0.00385 0.00280 0.06465 0.06711 1.99733 A5 2.01578 -0.00024 0.01940 0.00390 0.02299 2.03877 A6 1.91321 0.00262 0.00581 0.03626 0.03189 1.94511 A7 1.82135 -0.00272 -0.02684 -0.00886 -0.03503 1.78632 A8 1.83100 0.00094 0.00273 -0.01584 -0.01245 1.81855 A9 1.86525 -0.00653 -0.01887 -0.06119 -0.07910 1.78615 A10 2.03031 0.00039 0.02361 -0.00043 0.02146 2.05177 A11 1.97477 0.00408 0.01385 0.02571 0.03335 2.00812 A12 1.92444 0.00235 0.00139 0.04515 0.04305 1.96748 A13 1.82162 -0.00272 -0.02682 -0.00885 -0.03502 1.78660 A14 1.83103 0.00095 0.00274 -0.01586 -0.01249 1.81855 A15 1.86502 -0.00653 -0.01887 -0.06114 -0.07903 1.78599 A16 2.03034 0.00039 0.02362 -0.00045 0.02145 2.05179 A17 1.97472 0.00409 0.01383 0.02570 0.03332 2.00804 A18 1.92439 0.00235 0.00139 0.04516 0.04306 1.96745 A19 1.90660 0.00568 0.02142 0.00071 0.02175 1.92836 A20 1.93000 0.00387 0.00287 0.06481 0.06733 1.99734 A21 2.01604 -0.00026 0.01934 0.00371 0.02273 2.03877 A22 1.83548 -0.00721 -0.02811 -0.05652 -0.08504 1.75044 A23 1.85231 -0.00577 -0.02426 -0.06109 -0.08626 1.76606 A24 1.91320 0.00262 0.00581 0.03625 0.03190 1.94510 A25 1.98270 0.00970 0.01248 0.05031 0.06220 2.04491 A26 2.07310 -0.00217 0.03257 -0.00364 0.02962 2.10272 A27 2.22598 -0.00757 -0.04544 -0.04502 -0.09102 2.13496 A28 2.07312 -0.00216 0.03257 -0.00365 0.02961 2.10273 A29 1.98272 0.00969 0.01246 0.05029 0.06217 2.04489 A30 2.22597 -0.00758 -0.04542 -0.04503 -0.09101 2.13496 D1 -0.90820 -0.00098 0.03593 -0.00964 0.02620 -0.88201 D2 -3.05169 -0.00057 0.02041 0.00266 0.02382 -3.02787 D3 1.18806 -0.00073 0.02630 -0.01344 0.01476 1.20282 D4 1.16397 0.00243 0.03592 0.03549 0.06783 1.23180 D5 -0.97952 0.00284 0.02040 0.04779 0.06545 -0.91407 D6 -3.02296 0.00268 0.02629 0.03169 0.05639 -2.96657 D7 -3.09227 -0.00045 0.01382 0.02371 0.03932 -3.05295 D8 1.04743 -0.00003 -0.00170 0.03601 0.03694 1.08437 D9 -0.99601 -0.00020 0.00419 0.01991 0.02788 -0.96813 D10 0.00103 0.00000 -0.00002 -0.00016 -0.00018 0.00085 D11 2.01304 -0.00323 -0.01974 -0.03149 -0.05235 1.96069 D12 -2.08482 0.00342 0.00400 0.07595 0.08043 -2.00439 D13 -2.01114 0.00324 0.01972 0.03134 0.05219 -1.95895 D14 0.00086 0.00000 0.00001 0.00001 0.00002 0.00089 D15 2.18619 0.00665 0.02375 0.10745 0.13281 2.31900 D16 2.08673 -0.00341 -0.00401 -0.07611 -0.08061 2.00612 D17 -2.18446 -0.00665 -0.02373 -0.10744 -0.13277 -2.31723 D18 0.00087 0.00000 0.00001 0.00000 0.00001 0.00088 D19 -2.07554 -0.00280 -0.01449 -0.02056 -0.03485 -2.11039 D20 1.01339 -0.00384 -0.02804 0.00881 -0.01849 0.99489 D21 -0.06804 -0.00325 -0.01525 -0.04614 -0.06287 -0.13091 D22 3.02089 -0.00429 -0.02880 -0.01677 -0.04651 2.97438 D23 2.18658 0.00461 0.01746 0.04513 0.06442 2.25100 D24 -1.00768 0.00357 0.00391 0.07450 0.08078 -0.92690 D25 0.90660 0.00100 -0.03589 0.00983 -0.02596 0.88064 D26 -1.16526 -0.00243 -0.03595 -0.03555 -0.06792 -1.23319 D27 3.09096 0.00045 -0.01386 -0.02375 -0.03939 3.05157 D28 3.05026 0.00058 -0.02035 -0.00251 -0.02362 3.02665 D29 0.97840 -0.00285 -0.02042 -0.04789 -0.06557 0.91283 D30 -1.04856 0.00003 0.00168 -0.03609 -0.03704 -1.08560 D31 -1.18963 0.00075 -0.02624 0.01363 -0.01452 -1.20415 D32 3.02170 -0.00268 -0.02631 -0.03176 -0.05648 2.96522 D33 0.99473 0.00020 -0.00422 -0.01995 -0.02794 0.96679 D34 -1.01376 0.00385 0.02820 -0.00843 0.01902 -0.99474 D35 2.07571 0.00281 0.01449 0.02055 0.03477 2.11048 D36 -3.02149 0.00430 0.02894 0.01718 0.04707 -2.97442 D37 0.06798 0.00326 0.01523 0.04616 0.06282 0.13081 D38 1.00716 -0.00356 -0.00376 -0.07406 -0.08018 0.92699 D39 -2.18655 -0.00460 -0.01747 -0.04508 -0.06443 -2.25097 D40 0.00049 -0.00001 -0.00010 -0.00029 -0.00039 0.00009 D41 -3.08087 0.00060 0.01552 -0.03721 -0.02234 -3.10321 D42 3.08121 -0.00059 -0.01547 0.03712 0.02225 3.10346 D43 -0.00015 0.00001 0.00015 0.00020 0.00030 0.00016 Item Value Threshold Converged? Maximum Force 0.017613 0.000450 NO RMS Force 0.004575 0.000300 NO Maximum Displacement 0.162123 0.001800 NO RMS Displacement 0.052943 0.001200 NO Predicted change in Energy=-9.535073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.522352 -0.339818 0.009783 2 6 0 0.418720 -0.360566 -0.005710 3 6 0 -0.535740 2.279752 -0.005674 4 6 0 -2.014856 1.022614 0.010602 5 1 0 -1.733543 -0.902523 -0.919650 6 1 0 -1.735365 -0.945491 0.904313 7 1 0 -2.538176 1.320929 -0.917977 8 1 0 -2.564823 1.351397 0.906037 9 6 0 0.727371 0.527336 -1.095802 10 1 0 1.313839 0.115115 -1.927387 11 6 0 0.269257 1.794462 -1.095805 12 1 0 0.456400 2.486374 -1.927455 13 1 0 -1.016723 3.260117 -0.126132 14 1 0 0.675850 -1.421858 -0.126199 15 1 0 -0.097345 2.140553 0.996614 16 1 0 0.666538 0.026739 0.996640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.799248 2.807539 0.000000 4 C 1.448718 2.799240 1.941248 0.000000 5 H 1.106835 2.400258 3.520932 2.156539 0.000000 6 H 1.101090 2.410469 3.559406 2.179513 1.824470 7 H 2.156552 3.521774 2.400289 1.106849 2.364567 8 H 2.179501 3.558599 2.410444 1.101074 3.017336 9 C 2.652457 1.439422 2.419668 2.998206 2.851599 10 H 3.464617 2.172637 3.435052 3.957218 3.367144 11 C 2.997889 2.419668 1.439414 2.652746 3.363921 12 H 3.956730 3.435053 2.172620 3.464934 4.158863 13 H 3.637811 3.896709 1.098622 2.453852 4.297799 14 H 2.453853 1.098624 3.896716 3.637864 2.589294 15 H 3.026007 2.743460 1.102792 2.428756 3.950889 16 H 2.428887 1.102780 2.743388 3.025544 3.208751 6 7 8 9 10 6 H 0.000000 7 H 3.016937 0.000000 8 H 2.442069 1.824463 0.000000 9 C 3.497821 3.365295 3.940175 0.000000 10 H 4.294305 4.160640 4.959910 1.097909 0.000000 11 C 3.940346 2.852637 3.497955 1.347397 2.145434 12 H 4.959884 3.368204 4.294723 2.145438 2.521522 13 H 4.389238 2.588879 2.665559 3.383817 4.308954 14 H 2.665115 4.298809 4.388441 2.177645 2.452262 15 H 3.495039 3.208598 2.592184 2.767821 3.826699 16 H 2.592855 3.951061 3.493512 2.152350 2.996121 11 12 13 14 15 11 C 0.000000 12 H 1.097910 0.000000 13 H 2.177649 2.452251 0.000000 14 H 3.383809 4.308939 4.978523 0.000000 15 H 2.152300 2.996065 1.832823 3.814356 0.000000 16 H 2.767852 3.826786 3.814279 1.832835 2.247605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.383473 -0.725070 -0.226028 2 6 0 0.292404 -1.403575 0.480722 3 6 0 0.291025 1.403964 0.480416 4 6 0 -1.384496 0.723648 -0.225448 5 1 0 -1.372746 -1.182579 -1.233825 6 1 0 -2.110806 -1.222526 0.434217 7 1 0 -1.375309 1.181987 -1.232898 8 1 0 -2.111940 1.219542 0.435823 9 6 0 1.267810 -0.673106 -0.285395 10 1 0 1.975458 -1.259881 -0.885673 11 6 0 1.267109 0.674290 -0.285580 12 1 0 1.974050 1.261641 -0.886130 13 1 0 0.228960 2.489404 0.322503 14 1 0 0.231463 -2.489118 0.323066 15 1 0 0.228868 1.124115 1.545297 16 1 0 0.229736 -1.123490 1.545498 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4487042 4.0061150 2.4989948 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4764138490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.850478374625E-01 A.U. after 12 cycles Convg = 0.2425D-08 -V/T = 1.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064608806 -0.007362046 -0.002045073 2 6 -0.066473139 -0.000682689 0.004028063 3 6 -0.051539563 -0.041977380 0.004071665 4 6 0.044968868 0.046973241 -0.002080309 5 1 0.001775183 0.000022974 0.000116790 6 1 0.001311995 0.000909965 0.003082954 7 1 0.001387324 0.001115338 0.000121931 8 1 0.001586885 0.000139760 0.003088802 9 6 0.005626436 -0.001397907 -0.003033681 10 1 -0.000034146 0.000851563 -0.003156805 11 6 0.003417398 0.004666697 -0.003043428 12 1 0.000524088 -0.000675486 -0.003154581 13 1 -0.001886778 0.001001709 -0.001703180 14 1 -0.000808071 -0.001975010 -0.001700654 15 1 -0.001983081 -0.001491314 0.002703288 16 1 -0.002482205 -0.000119416 0.002704219 ------------------------------------------------------------------- Cartesian Forces: Max 0.066473139 RMS 0.019102421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.064657701 RMS 0.009954771 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.18D-03 DEPred=-9.54D-03 R= 9.62D-01 SS= 1.41D+00 RLast= 4.83D-01 DXNew= 1.4270D+00 1.4481D+00 Trust test= 9.62D-01 RLast= 4.83D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00435 0.00443 0.00701 0.01027 Eigenvalues --- 0.02676 0.03508 0.04195 0.04413 0.04567 Eigenvalues --- 0.05283 0.06363 0.06521 0.06764 0.07407 Eigenvalues --- 0.07472 0.07987 0.08184 0.08244 0.10362 Eigenvalues --- 0.11688 0.14149 0.15981 0.19251 0.19864 Eigenvalues --- 0.21339 0.22972 0.28071 0.31283 0.31423 Eigenvalues --- 0.31461 0.31554 0.31564 0.31566 0.31578 Eigenvalues --- 0.31582 0.31582 0.31582 0.36060 0.53646 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.65462863D-03 EMin= 2.51960545D-03 Quartic linear search produced a step of 0.08948. Iteration 1 RMS(Cart)= 0.03302952 RMS(Int)= 0.00119658 Iteration 2 RMS(Cart)= 0.00118990 RMS(Int)= 0.00063929 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00063929 Iteration 1 RMS(Cart)= 0.00002832 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06466 0.00000 0.00000 0.00000 3.66842 R2 2.73768 0.00884 -0.00504 0.02227 0.01684 2.75452 R3 2.09162 -0.00045 0.00017 -0.00211 -0.00194 2.08967 R4 2.08076 0.00175 -0.00040 0.00539 0.00498 2.08574 R5 2.72011 0.00632 -0.00692 0.02112 0.01440 2.73451 R6 2.07610 0.00191 -0.00141 0.00570 0.00430 2.08040 R7 2.08395 0.00186 -0.00048 0.00576 0.00528 2.08923 R8 3.66843 -0.06466 0.00000 0.00000 0.00000 3.66843 R9 2.72010 0.00633 -0.00692 0.02113 0.01441 2.73451 R10 2.07609 0.00191 -0.00141 0.00571 0.00430 2.08040 R11 2.08397 0.00186 -0.00048 0.00575 0.00527 2.08925 R12 2.09164 -0.00046 0.00017 -0.00214 -0.00198 2.08966 R13 2.08073 0.00176 -0.00040 0.00542 0.00502 2.08575 R14 2.07475 0.00205 0.00055 0.00585 0.00640 2.08115 R15 2.54621 0.00153 0.00250 0.01016 0.01305 2.55926 R16 2.07475 0.00205 0.00055 0.00585 0.00640 2.08115 A1 1.92835 0.00354 0.00194 0.00335 0.00491 1.93326 A2 1.75041 -0.00209 -0.00761 -0.01028 -0.01782 1.73259 A3 1.76608 -0.00197 -0.00771 -0.02143 -0.02917 1.73691 A4 1.99733 0.00086 0.00600 0.01708 0.02305 2.02038 A5 2.03877 -0.00179 0.00206 -0.01295 -0.01123 2.02754 A6 1.94511 0.00125 0.00285 0.01881 0.02049 1.96560 A7 1.78632 0.00209 -0.00313 0.02560 0.02297 1.80930 A8 1.81855 0.00027 -0.00111 -0.02014 -0.02150 1.79705 A9 1.78615 -0.00425 -0.00708 -0.02931 -0.03660 1.74955 A10 2.05177 -0.00149 0.00192 -0.01167 -0.00990 2.04187 A11 2.00812 0.00193 0.00298 0.01899 0.02182 2.02994 A12 1.96748 0.00085 0.00385 0.00934 0.01233 1.97981 A13 1.78660 0.00208 -0.00313 0.02552 0.02289 1.80949 A14 1.81855 0.00027 -0.00112 -0.02015 -0.02153 1.79702 A15 1.78599 -0.00425 -0.00707 -0.02924 -0.03653 1.74946 A16 2.05179 -0.00150 0.00192 -0.01169 -0.00993 2.04186 A17 2.00804 0.00194 0.00298 0.01903 0.02185 2.02989 A18 1.96745 0.00085 0.00385 0.00935 0.01235 1.97980 A19 1.92836 0.00354 0.00195 0.00339 0.00496 1.93332 A20 1.99734 0.00086 0.00602 0.01706 0.02305 2.02038 A21 2.03877 -0.00180 0.00203 -0.01295 -0.01125 2.02753 A22 1.75044 -0.00210 -0.00761 -0.01032 -0.01786 1.73257 A23 1.76606 -0.00197 -0.00772 -0.02142 -0.02917 1.73689 A24 1.94510 0.00125 0.00285 0.01881 0.02049 1.96559 A25 2.04491 0.00445 0.00557 0.01335 0.01661 2.06152 A26 2.10272 -0.00428 0.00265 0.00295 0.00490 2.10762 A27 2.13496 -0.00025 -0.00814 -0.01983 -0.02999 2.10496 A28 2.10273 -0.00427 0.00265 0.00295 0.00491 2.10764 A29 2.04489 0.00445 0.00556 0.01336 0.01664 2.06153 A30 2.13496 -0.00025 -0.00814 -0.01984 -0.02998 2.10498 D1 -0.88201 -0.00174 0.00234 0.02263 0.02497 -0.85703 D2 -3.02787 -0.00111 0.00213 0.03285 0.03525 -2.99262 D3 1.20282 -0.00044 0.00132 0.04194 0.04311 1.24593 D4 1.23180 -0.00034 0.00607 0.03818 0.04392 1.27571 D5 -0.91407 0.00029 0.00586 0.04840 0.05419 -0.85988 D6 -2.96657 0.00095 0.00505 0.05749 0.06205 -2.90451 D7 -3.05295 -0.00022 0.00352 0.04882 0.05250 -3.00046 D8 1.08437 0.00041 0.00331 0.05904 0.06277 1.14714 D9 -0.96813 0.00108 0.00250 0.06813 0.07064 -0.89749 D10 0.00085 0.00000 -0.00002 -0.00004 -0.00006 0.00080 D11 1.96069 0.00018 -0.00468 -0.00066 -0.00545 1.95524 D12 -2.00439 0.00113 0.00720 0.03357 0.04092 -1.96347 D13 -1.95895 -0.00017 0.00467 0.00054 0.00532 -1.95362 D14 0.00089 0.00000 0.00000 -0.00007 -0.00007 0.00082 D15 2.31900 0.00095 0.01188 0.03415 0.04630 2.36530 D16 2.00612 -0.00112 -0.00721 -0.03369 -0.04107 1.96505 D17 -2.31723 -0.00095 -0.01188 -0.03431 -0.04646 -2.36369 D18 0.00088 0.00000 0.00000 -0.00009 -0.00008 0.00079 D19 -2.11039 -0.00139 -0.00312 0.07976 0.07731 -2.03309 D20 0.99489 -0.00370 -0.00165 -0.02802 -0.02991 0.96498 D21 -0.13091 -0.00038 -0.00563 0.06676 0.06156 -0.06935 D22 2.97438 -0.00269 -0.00416 -0.04102 -0.04566 2.92871 D23 2.25100 0.00162 0.00576 0.09173 0.09801 2.34901 D24 -0.92690 -0.00069 0.00723 -0.01604 -0.00921 -0.93611 D25 0.88064 0.00174 -0.00232 -0.02254 -0.02486 0.85577 D26 -1.23319 0.00035 -0.00608 -0.03807 -0.04381 -1.27699 D27 3.05157 0.00022 -0.00352 -0.04870 -0.05238 2.99919 D28 3.02665 0.00111 -0.00211 -0.03283 -0.03522 2.99143 D29 0.91283 -0.00029 -0.00587 -0.04836 -0.05416 0.85866 D30 -1.08560 -0.00041 -0.00331 -0.05899 -0.06274 -1.14834 D31 -1.20415 0.00044 -0.00130 -0.04187 -0.04303 -1.24718 D32 2.96522 -0.00095 -0.00505 -0.05741 -0.06198 2.90324 D33 0.96679 -0.00108 -0.00250 -0.06804 -0.07055 0.89624 D34 -0.99474 0.00370 0.00170 0.02785 0.02979 -0.96495 D35 2.11048 0.00140 0.00311 -0.07945 -0.07701 2.03347 D36 -2.97442 0.00269 0.00421 0.04094 0.04564 -2.92878 D37 0.13081 0.00038 0.00562 -0.06636 -0.06116 0.06964 D38 0.92699 0.00069 -0.00717 0.01592 0.00914 0.93613 D39 -2.25097 -0.00161 -0.00576 -0.09138 -0.09766 -2.34863 D40 0.00009 0.00000 -0.00004 0.00014 0.00010 0.00019 D41 -3.10321 0.00234 -0.00200 0.11237 0.10854 -2.99466 D42 3.10346 -0.00234 0.00199 -0.11260 -0.10878 2.99468 D43 0.00016 0.00000 0.00003 -0.00036 -0.00033 -0.00018 Item Value Threshold Converged? Maximum Force 0.007850 0.000450 NO RMS Force 0.001927 0.000300 NO Maximum Displacement 0.115728 0.001800 NO RMS Displacement 0.032989 0.001200 NO Predicted change in Energy=-1.535360D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519601 -0.343574 0.007532 2 6 0 0.421342 -0.373890 -0.008309 3 6 0 -0.542239 2.291685 -0.008230 4 6 0 -2.015113 1.027244 0.008315 5 1 0 -1.714348 -0.924448 -0.913048 6 1 0 -1.703771 -0.928274 0.925368 7 1 0 -2.537301 1.350023 -0.911432 8 1 0 -2.529554 1.358352 0.926979 9 6 0 0.768788 0.538649 -1.076242 10 1 0 1.298962 0.134115 -1.952665 11 6 0 0.308282 1.812253 -1.076256 12 1 0 0.457284 2.462358 -1.952619 13 1 0 -1.047257 3.256979 -0.166787 14 1 0 0.650408 -1.438954 -0.166873 15 1 0 -0.158586 2.159891 1.020240 16 1 0 0.631755 -0.027278 1.020222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.810707 2.834392 0.000000 4 C 1.457627 2.810653 1.941248 0.000000 5 H 1.105807 2.383871 3.540628 2.179099 0.000000 6 H 1.103728 2.386462 3.548084 2.182194 1.838450 7 H 2.179100 3.541338 2.383858 1.105803 2.418775 8 H 2.182187 3.547282 2.386451 1.103733 3.043261 9 C 2.681344 1.447041 2.435687 3.027390 2.886737 10 H 3.466245 2.192899 3.438888 3.953000 3.358778 11 C 3.027101 2.435676 1.447038 2.681548 3.406935 12 H 3.952660 3.438886 2.192903 3.466636 4.155376 13 H 3.635585 3.919836 1.100898 2.437032 4.299564 14 H 2.437051 1.100898 3.919853 3.635634 2.532502 15 H 3.024116 2.795402 1.105581 2.398661 3.958680 16 H 2.398732 1.105572 2.795276 3.023555 3.169644 6 7 8 9 10 6 H 0.000000 7 H 3.042900 0.000000 8 H 2.431168 1.838446 0.000000 9 C 3.503120 3.408183 3.945106 0.000000 10 H 4.292801 4.156863 4.944556 1.101295 0.000000 11 C 3.945294 2.887588 3.503182 1.354302 2.136747 12 H 4.944629 3.359896 4.293265 2.136756 2.475709 13 H 4.374947 2.532037 2.645433 3.393294 4.294925 14 H 2.644985 4.300494 4.374196 2.179881 2.466621 15 H 3.454470 3.169468 2.504526 2.807789 3.881543 16 H 2.505089 3.958682 3.452903 2.175824 3.051109 11 12 13 14 15 11 C 0.000000 12 H 1.101295 0.000000 13 H 2.179874 2.466630 0.000000 14 H 3.393284 4.294930 4.993382 0.000000 15 H 2.175801 3.051012 1.844552 3.874970 0.000000 16 H 2.807798 3.881561 3.874844 1.844552 2.325585 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.388431 -0.729345 -0.235138 2 6 0 0.283880 -1.417040 0.471178 3 6 0 0.282883 1.417352 0.470892 4 6 0 -1.389216 0.728281 -0.234595 5 1 0 -1.372019 -1.209537 -1.231108 6 1 0 -2.094135 -1.216763 0.459571 7 1 0 -1.374136 1.209237 -1.230212 8 1 0 -2.094903 1.214405 0.461046 9 6 0 1.292315 -0.676718 -0.256083 10 1 0 1.971923 -1.237248 -0.916983 11 6 0 1.291764 0.677584 -0.256308 12 1 0 1.971028 1.238461 -0.917269 13 1 0 0.210771 2.496789 0.266949 14 1 0 0.212619 -2.496592 0.267550 15 1 0 0.164567 1.163076 1.540310 16 1 0 0.165108 -1.162510 1.540475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4114906 3.9739942 2.4636687 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1307312269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.843152490961E-01 A.U. after 12 cycles Convg = 0.2250D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062081824 0.001576504 -0.001679129 2 6 -0.061372820 0.005560761 -0.000477797 3 6 -0.043629607 -0.043519667 -0.000452109 4 6 0.048737242 0.038484530 -0.001700302 5 1 -0.000655468 0.001315213 0.000837119 6 1 -0.000330612 0.001021423 0.000398101 7 1 0.000339124 -0.001430418 0.000832503 8 1 0.000397799 -0.000997935 0.000393931 9 6 -0.005651362 0.000603226 0.000848964 10 1 0.001997979 0.000375291 0.001697980 11 6 -0.003934822 -0.004067285 0.000861365 12 1 0.001768176 0.000985064 0.001695131 13 1 0.000264097 0.000329272 -0.000667071 14 1 0.000413915 -0.000083769 -0.000666793 15 1 -0.000226443 -0.000037595 -0.000962508 16 1 -0.000199025 -0.000114615 -0.000959385 ------------------------------------------------------------------- Cartesian Forces: Max 0.062081824 RMS 0.017915030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062081267 RMS 0.009464077 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.33D-04 DEPred=-1.54D-03 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.72D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00454 0.00586 0.00714 0.01260 Eigenvalues --- 0.02686 0.03226 0.04085 0.04358 0.04546 Eigenvalues --- 0.05161 0.06146 0.06522 0.06765 0.07605 Eigenvalues --- 0.07727 0.08101 0.08281 0.08341 0.10416 Eigenvalues --- 0.11637 0.14004 0.15736 0.19417 0.19793 Eigenvalues --- 0.20021 0.23519 0.28127 0.31238 0.31423 Eigenvalues --- 0.31461 0.31506 0.31564 0.31574 0.31576 Eigenvalues --- 0.31582 0.31582 0.31582 0.38175 0.58099 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.17649499D-04 EMin= 2.52157738D-03 Quartic linear search produced a step of -0.31888. Iteration 1 RMS(Cart)= 0.03087455 RMS(Int)= 0.00152588 Iteration 2 RMS(Cart)= 0.00131664 RMS(Int)= 0.00044286 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00044286 Iteration 1 RMS(Cart)= 0.00001411 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06208 0.00000 0.00000 0.00000 3.66842 R2 2.75452 -0.00297 -0.00537 0.00213 -0.00343 2.75108 R3 2.08967 -0.00127 0.00062 -0.00377 -0.00315 2.08652 R4 2.08574 -0.00015 -0.00159 0.00361 0.00202 2.08777 R5 2.73451 -0.00620 -0.00459 0.00576 0.00127 2.73578 R6 2.08040 0.00026 -0.00137 0.00473 0.00336 2.08376 R7 2.08923 -0.00097 -0.00168 0.00208 0.00040 2.08963 R8 3.66843 -0.06208 0.00000 0.00000 0.00000 3.66843 R9 2.73451 -0.00620 -0.00459 0.00578 0.00128 2.73579 R10 2.08040 0.00026 -0.00137 0.00473 0.00336 2.08376 R11 2.08925 -0.00097 -0.00168 0.00207 0.00039 2.08963 R12 2.08966 -0.00127 0.00063 -0.00379 -0.00316 2.08651 R13 2.08575 -0.00016 -0.00160 0.00363 0.00203 2.08778 R14 2.08115 -0.00053 -0.00204 0.00356 0.00152 2.08266 R15 2.55926 -0.00794 -0.00416 -0.00157 -0.00553 2.55372 R16 2.08115 -0.00053 -0.00204 0.00355 0.00151 2.08266 A1 1.93326 0.00274 -0.00157 0.00021 -0.00147 1.93179 A2 1.73259 -0.00033 0.00568 0.00127 0.00699 1.73958 A3 1.73691 -0.00074 0.00930 -0.01289 -0.00354 1.73337 A4 2.02038 -0.00014 -0.00735 0.00914 0.00197 2.02235 A5 2.02754 -0.00194 0.00358 -0.01480 -0.01129 2.01626 A6 1.96560 0.00085 -0.00653 0.01521 0.00881 1.97441 A7 1.80930 0.00009 -0.00733 0.01631 0.00940 1.81870 A8 1.79705 0.00159 0.00686 -0.00607 0.00068 1.79772 A9 1.74955 -0.00133 0.01167 -0.02322 -0.01165 1.73790 A10 2.04187 -0.00142 0.00316 -0.00984 -0.00696 2.03491 A11 2.02994 0.00094 -0.00696 0.01146 0.00455 2.03449 A12 1.97981 0.00025 -0.00393 0.00703 0.00336 1.98317 A13 1.80949 0.00009 -0.00730 0.01628 0.00940 1.81889 A14 1.79702 0.00159 0.00686 -0.00610 0.00066 1.79768 A15 1.74946 -0.00133 0.01165 -0.02317 -0.01161 1.73785 A16 2.04186 -0.00142 0.00317 -0.00988 -0.00698 2.03488 A17 2.02989 0.00094 -0.00697 0.01149 0.00457 2.03446 A18 1.97980 0.00025 -0.00394 0.00703 0.00335 1.98315 A19 1.93332 0.00274 -0.00158 0.00026 -0.00144 1.93188 A20 2.02038 -0.00014 -0.00735 0.00912 0.00195 2.02234 A21 2.02753 -0.00194 0.00359 -0.01480 -0.01128 2.01624 A22 1.73257 -0.00034 0.00570 0.00124 0.00697 1.73955 A23 1.73689 -0.00074 0.00930 -0.01288 -0.00354 1.73335 A24 1.96559 0.00085 -0.00653 0.01521 0.00881 1.97440 A25 2.06152 0.00112 -0.00530 0.01351 0.00631 2.06783 A26 2.10762 -0.00296 -0.00156 -0.00012 -0.00195 2.10567 A27 2.10496 0.00188 0.00956 -0.00331 0.00433 2.10929 A28 2.10764 -0.00296 -0.00157 -0.00012 -0.00195 2.10569 A29 2.06153 0.00112 -0.00531 0.01348 0.00629 2.06782 A30 2.10498 0.00188 0.00956 -0.00335 0.00430 2.10928 D1 -0.85703 -0.00186 -0.00796 0.01174 0.00344 -0.85360 D2 -2.99262 -0.00100 -0.01124 0.01839 0.00687 -2.98575 D3 1.24593 -0.00132 -0.01375 0.02094 0.00711 1.25304 D4 1.27571 -0.00103 -0.01400 0.02307 0.00894 1.28465 D5 -0.85988 -0.00017 -0.01728 0.02972 0.01237 -0.84751 D6 -2.90451 -0.00049 -0.01979 0.03227 0.01262 -2.89190 D7 -3.00046 -0.00041 -0.01674 0.03599 0.01907 -2.98138 D8 1.14714 0.00044 -0.02002 0.04264 0.02250 1.16964 D9 -0.89749 0.00013 -0.02252 0.04519 0.02275 -0.87475 D10 0.00080 0.00000 0.00002 -0.00018 -0.00016 0.00063 D11 1.95524 0.00134 0.00174 0.00707 0.00887 1.96411 D12 -1.96347 0.00025 -0.01305 0.02512 0.01213 -1.95134 D13 -1.95362 -0.00133 -0.00170 -0.00744 -0.00921 -1.96283 D14 0.00082 0.00000 0.00002 -0.00019 -0.00017 0.00065 D15 2.36530 -0.00108 -0.01477 0.01786 0.00308 2.36838 D16 1.96505 -0.00025 0.01310 -0.02553 -0.01249 1.95257 D17 -2.36369 0.00108 0.01482 -0.01828 -0.00345 -2.36714 D18 0.00079 0.00000 0.00003 -0.00022 -0.00019 0.00060 D19 -2.03309 -0.00218 -0.02465 -0.09358 -0.11842 -2.15151 D20 0.96498 -0.00171 0.00954 -0.01468 -0.00492 0.96006 D21 -0.06935 -0.00086 -0.01963 -0.09501 -0.11481 -0.18416 D22 2.92871 -0.00039 0.01456 -0.01611 -0.00131 2.92740 D23 2.34901 -0.00105 -0.03125 -0.08061 -0.11217 2.23684 D24 -0.93611 -0.00059 0.00294 -0.00172 0.00134 -0.93477 D25 0.85577 0.00186 0.00793 -0.01150 -0.00323 0.85254 D26 -1.27699 0.00103 0.01397 -0.02282 -0.00872 -1.28572 D27 2.99919 0.00042 0.01670 -0.03573 -0.01885 2.98034 D28 2.99143 0.00101 0.01123 -0.01821 -0.00670 2.98473 D29 0.85866 0.00017 0.01727 -0.02952 -0.01219 0.84647 D30 -1.14834 -0.00044 0.02001 -0.04243 -0.02231 -1.17065 D31 -1.24718 0.00132 0.01372 -0.02074 -0.00694 -1.25412 D32 2.90324 0.00049 0.01976 -0.03206 -0.01243 2.89081 D33 0.89624 -0.00013 0.02250 -0.04497 -0.02255 0.87368 D34 -0.96495 0.00172 -0.00950 0.01489 0.00517 -0.95979 D35 2.03347 0.00217 0.02456 0.09342 0.11817 2.15165 D36 -2.92878 0.00040 -0.01455 0.01639 0.00159 -2.92719 D37 0.06964 0.00086 0.01950 0.09492 0.11460 0.18424 D38 0.93613 0.00059 -0.00292 0.00199 -0.00104 0.93509 D39 -2.34863 0.00105 0.03114 0.08052 0.11197 -2.23666 D40 0.00019 0.00000 -0.00003 -0.00018 -0.00021 -0.00002 D41 -2.99466 -0.00039 -0.03461 -0.08206 -0.11607 -3.11073 D42 2.99468 0.00040 0.03469 0.08207 0.11615 3.11083 D43 -0.00018 0.00000 0.00011 0.00019 0.00030 0.00012 Item Value Threshold Converged? Maximum Force 0.005769 0.000450 NO RMS Force 0.001270 0.000300 NO Maximum Displacement 0.143795 0.001800 NO RMS Displacement 0.030814 0.001200 NO Predicted change in Energy=-6.431847D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.530817 -0.346673 0.016877 2 6 0 0.409757 -0.374311 -0.026008 3 6 0 -0.551383 2.284596 -0.025832 4 6 0 -2.025679 1.022449 0.017558 5 1 0 -1.744836 -0.935889 -0.892046 6 1 0 -1.697136 -0.913420 0.950534 7 1 0 -2.567798 1.339249 -0.890656 8 1 0 -2.515099 1.351245 0.951882 9 6 0 0.754354 0.535009 -1.098514 10 1 0 1.375054 0.158441 -1.927697 11 6 0 0.294961 1.805901 -1.098418 12 1 0 0.531298 2.492377 -1.927581 13 1 0 -1.056797 3.250829 -0.189688 14 1 0 0.639125 -1.440346 -0.189878 15 1 0 -0.167360 2.154180 1.002896 16 1 0 0.621406 -0.028505 1.002766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.807969 2.827292 0.000000 4 C 1.455811 2.807880 1.941248 0.000000 5 H 1.104139 2.389071 3.542058 2.177462 0.000000 6 H 1.104798 2.383962 3.534592 2.173931 1.843335 7 H 2.177448 3.542561 2.389044 1.104132 2.419405 8 H 2.173929 3.533921 2.383956 1.104808 3.037162 9 C 2.691369 1.447715 2.432416 3.035094 2.907253 10 H 3.532789 2.198191 3.442207 4.011922 3.464657 11 C 3.034949 2.432399 1.447717 2.691573 3.423561 12 H 4.011663 3.442187 2.198185 3.533042 4.243362 13 H 3.634471 3.913977 1.102678 2.438721 4.300618 14 H 2.438753 1.102676 3.914003 3.634498 2.535900 15 H 3.014219 2.790157 1.105787 2.388526 3.953197 16 H 2.388571 1.105782 2.789962 3.013669 3.164295 6 7 8 9 10 6 H 0.000000 7 H 3.036865 0.000000 8 H 2.407856 1.843330 0.000000 9 C 3.508040 3.424427 3.944576 0.000000 10 H 4.344129 4.244508 4.984782 1.102097 0.000000 11 C 3.944788 2.907975 3.508115 1.351373 2.137389 12 H 4.984869 3.465446 4.344424 2.137381 2.481771 13 H 4.364757 2.535472 2.652969 3.388497 4.300866 14 H 2.652604 4.301348 4.364141 2.177367 2.473404 15 H 3.428283 3.164136 2.481771 2.808415 3.866574 16 H 2.482225 3.953078 3.426946 2.179587 3.031592 11 12 13 14 15 11 C 0.000000 12 H 1.102097 0.000000 13 H 2.177351 2.473372 0.000000 14 H 3.388512 4.300878 4.988314 0.000000 15 H 2.179578 3.031534 1.848241 3.872176 0.000000 16 H 2.808307 3.866510 3.871995 1.848245 2.320833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.396132 -0.728084 -0.234297 2 6 0 0.281102 -1.413564 0.462433 3 6 0 0.280843 1.413727 0.462184 4 6 0 -1.396464 0.727726 -0.233868 5 1 0 -1.394846 -1.209597 -1.227910 6 1 0 -2.093623 -1.204480 0.477836 7 1 0 -1.396040 1.209808 -1.227198 8 1 0 -2.093755 1.203375 0.478973 9 6 0 1.294587 -0.675584 -0.261523 10 1 0 2.047293 -1.240766 -0.834777 11 6 0 1.294465 0.675789 -0.261628 12 1 0 2.047007 1.241005 -0.835063 13 1 0 0.212938 2.494196 0.252720 14 1 0 0.213484 -2.494119 0.253329 15 1 0 0.153563 1.160676 1.531076 16 1 0 0.153572 -1.160157 1.531206 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454529 3.9470387 2.4523216 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0811628194 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.840270616696E-01 A.U. after 11 cycles Convg = 0.8143D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064175106 0.000019651 -0.001314509 2 6 -0.064868960 0.002171518 -0.001518878 3 6 -0.048476147 -0.043146693 -0.001499023 4 6 0.049348860 0.041018278 -0.001326707 5 1 -0.000631290 0.000570221 0.000392645 6 1 -0.000398842 0.000182090 -0.000559784 7 1 -0.000121912 -0.000840445 0.000387222 8 1 -0.000189518 -0.000396217 -0.000564618 9 6 0.001441702 0.000821067 0.003851547 10 1 -0.001910553 -0.000819972 0.000639020 11 6 0.001615060 0.000283565 0.003842138 12 1 -0.001989408 -0.000588803 0.000640992 13 1 0.000685662 -0.000563031 0.000025259 14 1 0.000166342 0.000871940 0.000024461 15 1 0.000549288 0.000285330 -0.001510801 16 1 0.000604611 0.000131499 -0.001508962 ------------------------------------------------------------------- Cartesian Forces: Max 0.064868960 RMS 0.018665208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062976974 RMS 0.009558249 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.88D-04 DEPred=-6.43D-04 R= 4.48D-01 Trust test= 4.48D-01 RLast= 3.35D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00442 0.00674 0.00711 0.01470 Eigenvalues --- 0.02694 0.03882 0.04119 0.04325 0.04538 Eigenvalues --- 0.05276 0.06111 0.06454 0.06784 0.07799 Eigenvalues --- 0.07896 0.07992 0.08309 0.08427 0.10464 Eigenvalues --- 0.11553 0.14331 0.15988 0.18621 0.19344 Eigenvalues --- 0.20049 0.23550 0.28121 0.31135 0.31442 Eigenvalues --- 0.31461 0.31485 0.31564 0.31565 0.31582 Eigenvalues --- 0.31582 0.31582 0.31595 0.40851 0.59761 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.11649438D-04 EMin= 2.51566216D-03 Quartic linear search produced a step of -0.34391. Iteration 1 RMS(Cart)= 0.00830886 RMS(Int)= 0.00019132 Iteration 2 RMS(Cart)= 0.00015277 RMS(Int)= 0.00011534 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011534 Iteration 1 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66842 -0.06298 0.00000 0.00000 0.00000 3.66842 R2 2.75108 0.00047 0.00118 -0.00809 -0.00685 2.74424 R3 2.08652 -0.00051 0.00108 -0.00190 -0.00082 2.08570 R4 2.08777 -0.00051 -0.00070 0.00000 -0.00070 2.08707 R5 2.73578 -0.00582 -0.00044 -0.00883 -0.00930 2.72648 R6 2.08376 -0.00081 -0.00116 -0.00010 -0.00126 2.08250 R7 2.08963 -0.00125 -0.00014 -0.00219 -0.00233 2.08730 R8 3.66843 -0.06297 0.00000 0.00000 0.00000 3.66843 R9 2.73579 -0.00582 -0.00044 -0.00884 -0.00931 2.72648 R10 2.08376 -0.00081 -0.00116 -0.00010 -0.00126 2.08250 R11 2.08963 -0.00125 -0.00013 -0.00220 -0.00233 2.08730 R12 2.08651 -0.00050 0.00109 -0.00190 -0.00081 2.08570 R13 2.08778 -0.00051 -0.00070 -0.00001 -0.00071 2.08708 R14 2.08266 -0.00128 -0.00052 -0.00110 -0.00162 2.08104 R15 2.55372 -0.00467 0.00190 -0.00149 0.00035 2.55407 R16 2.08266 -0.00128 -0.00052 -0.00110 -0.00162 2.08104 A1 1.93179 0.00326 0.00051 0.00014 0.00068 1.93247 A2 1.73958 -0.00076 -0.00240 0.00714 0.00474 1.74432 A3 1.73337 -0.00094 0.00122 0.00200 0.00323 1.73660 A4 2.02235 -0.00037 -0.00068 -0.00299 -0.00370 2.01865 A5 2.01626 -0.00128 0.00388 -0.00537 -0.00146 2.01479 A6 1.97441 0.00042 -0.00303 0.00194 -0.00112 1.97329 A7 1.81870 -0.00039 -0.00323 0.00764 0.00428 1.82298 A8 1.79772 0.00127 -0.00023 0.00150 0.00132 1.79905 A9 1.73790 -0.00017 0.00401 0.00171 0.00576 1.74366 A10 2.03491 -0.00070 0.00239 -0.00491 -0.00248 2.03243 A11 2.03449 0.00015 -0.00156 -0.00374 -0.00535 2.02913 A12 1.98317 0.00008 -0.00115 0.00114 -0.00005 1.98311 A13 1.81889 -0.00039 -0.00323 0.00761 0.00425 1.82314 A14 1.79768 0.00127 -0.00023 0.00150 0.00133 1.79901 A15 1.73785 -0.00017 0.00399 0.00173 0.00577 1.74361 A16 2.03488 -0.00070 0.00240 -0.00491 -0.00247 2.03241 A17 2.03446 0.00015 -0.00157 -0.00373 -0.00535 2.02911 A18 1.98315 0.00008 -0.00115 0.00114 -0.00005 1.98310 A19 1.93188 0.00326 0.00049 0.00015 0.00067 1.93255 A20 2.02234 -0.00036 -0.00067 -0.00299 -0.00370 2.01863 A21 2.01624 -0.00128 0.00388 -0.00536 -0.00146 2.01478 A22 1.73955 -0.00076 -0.00240 0.00713 0.00473 1.74428 A23 1.73335 -0.00094 0.00122 0.00201 0.00324 1.73659 A24 1.97440 0.00042 -0.00303 0.00194 -0.00112 1.97328 A25 2.06783 0.00019 -0.00217 -0.00456 -0.00622 2.06161 A26 2.10567 -0.00234 0.00067 0.00072 0.00148 2.10715 A27 2.10929 0.00209 -0.00149 0.00371 0.00273 2.11202 A28 2.10569 -0.00234 0.00067 0.00072 0.00147 2.10716 A29 2.06782 0.00019 -0.00216 -0.00456 -0.00621 2.06160 A30 2.10928 0.00209 -0.00148 0.00371 0.00274 2.11201 D1 -0.85360 -0.00106 -0.00118 0.00660 0.00547 -0.84813 D2 -2.98575 -0.00068 -0.00236 0.00812 0.00579 -2.97996 D3 1.25304 -0.00110 -0.00245 0.00585 0.00343 1.25647 D4 1.28465 -0.00046 -0.00307 0.00718 0.00413 1.28878 D5 -0.84751 -0.00008 -0.00425 0.00870 0.00445 -0.84306 D6 -2.89190 -0.00050 -0.00434 0.00643 0.00209 -2.88981 D7 -2.98138 -0.00046 -0.00656 0.01162 0.00509 -2.97629 D8 1.16964 -0.00008 -0.00774 0.01314 0.00541 1.17506 D9 -0.87475 -0.00050 -0.00782 0.01087 0.00305 -0.87169 D10 0.00063 0.00000 0.00006 -0.00011 -0.00005 0.00058 D11 1.96411 0.00104 -0.00305 0.00720 0.00414 1.96825 D12 -1.95134 -0.00022 -0.00417 0.00047 -0.00370 -1.95504 D13 -1.96283 -0.00104 0.00317 -0.00744 -0.00426 -1.96709 D14 0.00065 0.00000 0.00006 -0.00013 -0.00007 0.00058 D15 2.36838 -0.00126 -0.00106 -0.00686 -0.00791 2.36048 D16 1.95257 0.00022 0.00429 -0.00071 0.00359 1.95615 D17 -2.36714 0.00126 0.00119 0.00661 0.00778 -2.35936 D18 0.00060 0.00000 0.00007 -0.00013 -0.00006 0.00054 D19 -2.15151 -0.00028 0.04073 -0.00284 0.03782 -2.11369 D20 0.96006 -0.00242 0.00169 -0.00758 -0.00591 0.95416 D21 -0.18416 0.00068 0.03949 0.00157 0.04100 -0.14316 D22 2.92740 -0.00146 0.00045 -0.00317 -0.00272 2.92468 D23 2.23684 0.00009 0.03858 -0.00794 0.03065 2.26749 D24 -0.93477 -0.00205 -0.00046 -0.01268 -0.01308 -0.94785 D25 0.85254 0.00106 0.00111 -0.00642 -0.00536 0.84718 D26 -1.28572 0.00046 0.00300 -0.00699 -0.00401 -1.28973 D27 2.98034 0.00047 0.00648 -0.01144 -0.00498 2.97536 D28 2.98473 0.00068 0.00230 -0.00796 -0.00569 2.97904 D29 0.84647 0.00008 0.00419 -0.00853 -0.00434 0.84213 D30 -1.17065 0.00008 0.00767 -0.01297 -0.00531 -1.17596 D31 -1.25412 0.00110 0.00239 -0.00568 -0.00332 -1.25744 D32 2.89081 0.00050 0.00427 -0.00625 -0.00197 2.88884 D33 0.87368 0.00051 0.00776 -0.01069 -0.00294 0.87075 D34 -0.95979 0.00242 -0.00178 0.00759 0.00583 -0.95396 D35 2.15165 0.00028 -0.04064 0.00281 -0.03777 2.11388 D36 -2.92719 0.00146 -0.00055 0.00320 0.00266 -2.92453 D37 0.18424 -0.00068 -0.03941 -0.00158 -0.04094 0.14330 D38 0.93509 0.00205 0.00036 0.01270 0.01299 0.94808 D39 -2.23666 -0.00009 -0.03851 0.00791 -0.03060 -2.26727 D40 -0.00002 0.00000 0.00007 -0.00003 0.00004 0.00002 D41 -3.11073 0.00223 0.03992 0.00501 0.04506 -3.06567 D42 3.11083 -0.00222 -0.03994 -0.00503 -0.04511 3.06572 D43 0.00012 0.00000 -0.00010 0.00001 -0.00009 0.00003 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.000923 0.000300 NO Maximum Displacement 0.037080 0.001800 NO RMS Displacement 0.008329 0.001200 NO Predicted change in Energy=-2.185879D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529010 -0.344093 0.014440 2 6 0 0.411629 -0.373013 -0.024487 3 6 0 -0.549112 2.284788 -0.024292 4 6 0 -2.022646 1.021620 0.015078 5 1 0 -1.746608 -0.930516 -0.894912 6 1 0 -1.701100 -0.911179 0.946407 7 1 0 -2.565661 1.333954 -0.893625 8 1 0 -2.516794 1.347017 0.947660 9 6 0 0.764030 0.538417 -1.085976 10 1 0 1.356920 0.149529 -1.928575 11 6 0 0.304553 1.809474 -1.085884 12 1 0 0.511676 2.487676 -1.928421 13 1 0 -1.052725 3.250120 -0.194406 14 1 0 0.641790 -1.437200 -0.194652 15 1 0 -0.165268 2.160961 1.003992 16 1 0 0.627378 -0.032423 1.003852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.805836 2.826116 0.000000 4 C 1.452188 2.805755 1.941248 0.000000 5 H 1.103704 2.392997 3.539796 2.171432 0.000000 6 H 1.104429 2.386605 3.533205 2.169442 1.841983 7 H 2.171421 3.540253 2.392967 1.103703 2.408044 8 H 2.169440 3.532596 2.386603 1.104434 3.029095 9 C 2.692168 1.442792 2.429265 3.035023 2.915059 10 H 3.513910 2.189103 3.437817 3.994972 3.444829 11 C 3.034883 2.429255 1.442791 2.692338 3.428014 12 H 3.994750 3.437807 2.189096 3.514156 4.225166 13 H 3.631643 3.911559 1.102012 2.439434 4.295334 14 H 2.439462 1.102009 3.911581 3.631667 2.539988 15 H 3.018990 2.794924 1.104553 2.392885 3.957739 16 H 2.392923 1.104550 2.794759 3.018494 3.169809 6 7 8 9 10 6 H 0.000000 7 H 3.028830 0.000000 8 H 2.401002 1.841980 0.000000 9 C 3.508386 3.428807 3.943769 0.000000 10 H 4.329216 4.226184 4.971153 1.101238 0.000000 11 C 3.943958 2.915683 3.508442 1.351557 2.138463 12 H 4.971240 3.445559 4.329500 2.138460 2.486237 13 H 4.363285 2.539601 2.658874 3.383612 4.292715 14 H 2.658542 4.295998 4.362728 2.170821 2.456747 15 H 3.435133 3.169665 2.489046 2.804320 3.868186 16 H 2.489442 3.957639 3.433923 2.170694 3.027286 11 12 13 14 15 11 C 0.000000 12 H 1.101238 0.000000 13 H 2.170805 2.456721 0.000000 14 H 3.383625 4.292731 4.984210 0.000000 15 H 2.170681 3.027216 1.846620 3.877480 0.000000 16 H 2.804247 3.868141 3.877326 1.846624 2.332213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.396068 -0.726244 -0.231400 2 6 0 0.283051 -1.412988 0.459523 3 6 0 0.282842 1.413127 0.459302 4 6 0 -1.396355 0.725944 -0.231005 5 1 0 -1.402327 -1.203910 -1.226367 6 1 0 -2.094024 -1.200986 0.480809 7 1 0 -1.403379 1.204133 -1.225714 8 1 0 -2.094121 1.200016 0.481842 9 6 0 1.295507 -0.675694 -0.256702 10 1 0 2.022585 -1.243027 -0.858547 11 6 0 1.295394 0.675863 -0.256815 12 1 0 2.022363 1.243210 -0.858778 13 1 0 0.217579 2.492137 0.245039 14 1 0 0.218033 -2.492073 0.245574 15 1 0 0.163543 1.166332 1.529301 16 1 0 0.163520 -1.165881 1.529421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4541889 3.9521524 2.4546672 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1595786665 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.838202505025E-01 A.U. after 11 cycles Convg = 0.2476D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064399003 -0.002207251 -0.001070025 2 6 -0.063838096 0.000297570 0.001481710 3 6 -0.048887075 -0.041046032 0.001500155 4 6 0.048097115 0.042874067 -0.001082673 5 1 -0.000088684 0.000003319 0.000009498 6 1 0.000072354 -0.000203530 -0.000223918 7 1 -0.000066310 -0.000058593 0.000007417 8 1 -0.000074519 0.000202228 -0.000225881 9 6 -0.000286948 0.001796932 -0.000638857 10 1 -0.000152943 0.000018175 0.000388435 11 6 0.000923049 -0.001568521 -0.000643357 12 1 -0.000105410 -0.000111322 0.000388405 13 1 -0.000008653 -0.000056559 0.000197045 14 1 -0.000043285 0.000038022 0.000196153 15 1 0.000030596 0.000010276 -0.000142366 16 1 0.000029806 0.000011219 -0.000141741 ------------------------------------------------------------------- Cartesian Forces: Max 0.064399003 RMS 0.018522863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.062899575 RMS 0.009506238 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -2.07D-04 DEPred=-2.19D-04 R= 9.46D-01 SS= 1.41D+00 RLast= 1.17D-01 DXNew= 2.4000D+00 3.5156D-01 Trust test= 9.46D-01 RLast= 1.17D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 0 Eigenvalues --- 0.00251 0.00445 0.00682 0.00746 0.01641 Eigenvalues --- 0.02687 0.03876 0.04151 0.04378 0.04521 Eigenvalues --- 0.05254 0.06135 0.06414 0.06807 0.07802 Eigenvalues --- 0.07829 0.07988 0.08295 0.08420 0.10493 Eigenvalues --- 0.11501 0.14118 0.15927 0.19273 0.19381 Eigenvalues --- 0.20078 0.24235 0.28130 0.31360 0.31414 Eigenvalues --- 0.31461 0.31478 0.31554 0.31564 0.31582 Eigenvalues --- 0.31582 0.31582 0.31592 0.45438 0.57221 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.64704399D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.94811 0.05189 Iteration 1 RMS(Cart)= 0.00177609 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000463 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000463 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06290 0.00000 0.00000 0.00000 3.66842 R2 2.74424 0.00431 0.00036 0.00526 0.00562 2.74986 R3 2.08570 0.00001 0.00004 0.00008 0.00013 2.08582 R4 2.08707 -0.00010 0.00004 -0.00040 -0.00037 2.08670 R5 2.72648 -0.00084 0.00048 0.00056 0.00105 2.72753 R6 2.08250 -0.00008 0.00007 -0.00044 -0.00038 2.08212 R7 2.08730 -0.00012 0.00012 -0.00064 -0.00052 2.08677 R8 3.66843 -0.06290 0.00000 0.00000 0.00000 3.66843 R9 2.72648 -0.00084 0.00048 0.00056 0.00105 2.72752 R10 2.08250 -0.00008 0.00007 -0.00044 -0.00038 2.08212 R11 2.08730 -0.00012 0.00012 -0.00065 -0.00052 2.08678 R12 2.08570 0.00001 0.00004 0.00009 0.00013 2.08583 R13 2.08708 -0.00010 0.00004 -0.00041 -0.00037 2.08670 R14 2.08104 -0.00039 0.00008 -0.00129 -0.00121 2.07983 R15 2.55407 -0.00404 -0.00002 -0.00302 -0.00304 2.55103 R16 2.08104 -0.00039 0.00008 -0.00129 -0.00121 2.07983 A1 1.93247 0.00352 -0.00004 -0.00068 -0.00071 1.93176 A2 1.74432 -0.00126 -0.00025 0.00103 0.00079 1.74511 A3 1.73660 -0.00133 -0.00017 0.00094 0.00078 1.73737 A4 2.01865 0.00006 0.00019 -0.00180 -0.00161 2.01704 A5 2.01479 -0.00121 0.00008 0.00236 0.00244 2.01723 A6 1.97329 0.00035 0.00006 -0.00160 -0.00154 1.97175 A7 1.82298 -0.00104 -0.00022 -0.00012 -0.00034 1.82264 A8 1.79905 0.00138 -0.00007 0.00065 0.00058 1.79963 A9 1.74366 -0.00069 -0.00030 0.00144 0.00114 1.74480 A10 2.03243 -0.00050 0.00013 0.00149 0.00163 2.03406 A11 2.02913 0.00092 0.00028 -0.00224 -0.00197 2.02717 A12 1.98311 -0.00015 0.00000 -0.00067 -0.00067 1.98245 A13 1.82314 -0.00104 -0.00022 -0.00016 -0.00038 1.82276 A14 1.79901 0.00138 -0.00007 0.00066 0.00059 1.79960 A15 1.74361 -0.00069 -0.00030 0.00145 0.00115 1.74476 A16 2.03241 -0.00050 0.00013 0.00150 0.00164 2.03404 A17 2.02911 0.00092 0.00028 -0.00224 -0.00196 2.02715 A18 1.98310 -0.00015 0.00000 -0.00067 -0.00066 1.98244 A19 1.93255 0.00352 -0.00003 -0.00069 -0.00073 1.93182 A20 2.01863 0.00006 0.00019 -0.00179 -0.00160 2.01703 A21 2.01478 -0.00121 0.00008 0.00236 0.00244 2.01723 A22 1.74428 -0.00126 -0.00025 0.00104 0.00079 1.74507 A23 1.73659 -0.00133 -0.00017 0.00095 0.00078 1.73737 A24 1.97328 0.00035 0.00006 -0.00160 -0.00154 1.97175 A25 2.06161 0.00105 0.00032 -0.00240 -0.00207 2.05955 A26 2.10715 -0.00238 -0.00008 0.00063 0.00057 2.10771 A27 2.11202 0.00125 -0.00014 0.00177 0.00165 2.11367 A28 2.10716 -0.00237 -0.00008 0.00063 0.00056 2.10772 A29 2.06160 0.00104 0.00032 -0.00240 -0.00206 2.05954 A30 2.11201 0.00125 -0.00014 0.00178 0.00166 2.11367 D1 -0.84813 -0.00138 -0.00028 0.00030 0.00002 -0.84811 D2 -2.97996 -0.00098 -0.00030 -0.00162 -0.00192 -2.98188 D3 1.25647 -0.00102 -0.00018 -0.00162 -0.00179 1.25468 D4 1.28878 -0.00044 -0.00021 -0.00151 -0.00172 1.28705 D5 -0.84306 -0.00004 -0.00023 -0.00343 -0.00366 -0.84672 D6 -2.88981 -0.00008 -0.00011 -0.00342 -0.00353 -2.89334 D7 -2.97629 -0.00078 -0.00026 -0.00265 -0.00292 -2.97921 D8 1.17506 -0.00039 -0.00028 -0.00457 -0.00485 1.17020 D9 -0.87169 -0.00042 -0.00016 -0.00457 -0.00472 -0.87642 D10 0.00058 0.00000 0.00000 -0.00006 -0.00005 0.00052 D11 1.96825 0.00083 -0.00021 -0.00031 -0.00053 1.96772 D12 -1.95504 0.00005 0.00019 -0.00221 -0.00202 -1.95706 D13 -1.96709 -0.00083 0.00022 0.00019 0.00041 -1.96668 D14 0.00058 0.00000 0.00000 -0.00007 -0.00006 0.00052 D15 2.36048 -0.00078 0.00041 -0.00196 -0.00155 2.35892 D16 1.95615 -0.00005 -0.00019 0.00210 0.00192 1.95807 D17 -2.35936 0.00078 -0.00040 0.00184 0.00144 -2.35792 D18 0.00054 0.00000 0.00000 -0.00005 -0.00005 0.00049 D19 -2.11369 -0.00102 -0.00196 0.00044 -0.00152 -2.11521 D20 0.95416 -0.00215 0.00031 0.00053 0.00084 0.95500 D21 -0.14316 -0.00026 -0.00213 0.00189 -0.00024 -0.14340 D22 2.92468 -0.00139 0.00014 0.00198 0.00212 2.92681 D23 2.26749 0.00004 -0.00159 -0.00023 -0.00182 2.26567 D24 -0.94785 -0.00110 0.00068 -0.00013 0.00054 -0.94731 D25 0.84718 0.00138 0.00028 -0.00018 0.00009 0.84727 D26 -1.28973 0.00044 0.00021 0.00163 0.00184 -1.28789 D27 2.97536 0.00078 0.00026 0.00277 0.00303 2.97839 D28 2.97904 0.00099 0.00030 0.00174 0.00203 2.98107 D29 0.84213 0.00005 0.00023 0.00355 0.00378 0.84591 D30 -1.17596 0.00039 0.00028 0.00469 0.00496 -1.17100 D31 -1.25744 0.00102 0.00017 0.00174 0.00191 -1.25553 D32 2.88884 0.00008 0.00010 0.00355 0.00366 2.89250 D33 0.87075 0.00042 0.00015 0.00469 0.00484 0.87559 D34 -0.95396 0.00215 -0.00030 -0.00067 -0.00097 -0.95493 D35 2.11388 0.00102 0.00196 -0.00041 0.00155 2.11542 D36 -2.92453 0.00139 -0.00014 -0.00211 -0.00225 -2.92678 D37 0.14330 0.00026 0.00212 -0.00185 0.00027 0.14357 D38 0.94808 0.00110 -0.00067 -0.00002 -0.00069 0.94739 D39 -2.26727 -0.00003 0.00159 0.00024 0.00183 -2.26544 D40 0.00002 0.00000 0.00000 0.00008 0.00008 0.00010 D41 -3.06567 0.00118 -0.00234 -0.00001 -0.00236 -3.06803 D42 3.06572 -0.00118 0.00234 0.00000 0.00236 3.06808 D43 0.00003 0.00000 0.00000 -0.00009 -0.00008 -0.00005 Item Value Threshold Converged? Maximum Force 0.001504 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.007652 0.001800 NO RMS Displacement 0.001776 0.001200 NO Predicted change in Energy=-1.140414D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528814 -0.345599 0.014963 2 6 0 0.411833 -0.373130 -0.024548 3 6 0 -0.549030 2.285002 -0.024333 4 6 0 -2.023469 1.022908 0.015563 5 1 0 -1.747130 -0.930639 -0.895189 6 1 0 -1.701104 -0.915228 0.945110 7 1 0 -2.566087 1.333691 -0.893994 8 1 0 -2.519461 1.350162 0.946278 9 6 0 0.762919 0.538878 -1.086729 10 1 0 1.356631 0.148989 -1.927448 11 6 0 0.303950 1.808408 -1.086654 12 1 0 0.511089 2.487928 -1.927287 13 1 0 -1.051501 3.251083 -0.192261 14 1 0 0.643327 -1.437160 -0.192577 15 1 0 -0.162948 2.160423 1.002724 16 1 0 0.628846 -0.030584 1.002577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.807416 2.826469 0.000000 4 C 1.455162 2.807352 1.941248 0.000000 5 H 1.103771 2.393732 3.540365 2.173057 0.000000 6 H 1.104235 2.387176 3.536746 2.173557 1.840939 7 H 2.173052 3.540789 2.393705 1.103773 2.407880 8 H 2.173554 3.536203 2.387177 1.104235 3.031427 9 C 2.692222 1.443346 2.428754 3.035340 2.914878 10 H 3.513313 2.187756 3.437433 3.995510 3.444486 11 C 3.035182 2.428748 1.443344 2.692353 3.427239 12 H 3.995299 3.437429 2.187753 3.513535 4.225089 13 H 3.634128 3.912083 1.101811 2.439810 4.297069 14 H 2.439831 1.101809 3.912098 3.634151 2.542540 15 H 3.020167 2.793663 1.104276 2.393735 3.958077 16 H 2.393765 1.104273 2.793542 3.019738 3.171258 6 7 8 9 10 6 H 0.000000 7 H 3.031195 0.000000 8 H 2.408673 1.840937 0.000000 9 C 3.509160 3.427996 3.945291 0.000000 10 H 4.328266 4.226023 4.972445 1.100598 0.000000 11 C 3.945440 2.915405 3.509195 1.349948 2.137463 12 H 4.972518 3.445137 4.328524 2.137464 2.487083 13 H 4.367350 2.542202 2.657946 3.383526 4.293362 14 H 2.657649 4.297667 4.366851 2.172219 2.456511 15 H 3.439313 3.171136 2.492562 2.802223 3.865346 16 H 2.492903 3.958008 3.438236 2.169669 3.024395 11 12 13 14 15 11 C 0.000000 12 H 1.100599 0.000000 13 H 2.172209 2.456503 0.000000 14 H 3.383528 4.293370 4.985184 0.000000 15 H 2.169656 3.024326 1.845820 3.875749 0.000000 16 H 2.802202 3.865342 3.875634 1.845822 2.329689 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.396387 -0.727764 -0.230783 2 6 0 0.283480 -1.413165 0.459653 3 6 0 0.283187 1.413304 0.459465 4 6 0 -1.396705 0.727397 -0.230420 5 1 0 -1.402585 -1.203880 -1.226567 6 1 0 -2.094508 -1.204852 0.479393 7 1 0 -1.403624 1.203999 -1.225969 8 1 0 -2.094689 1.203820 0.480337 9 6 0 1.295181 -0.674849 -0.257703 10 1 0 2.021868 -1.243380 -0.857715 11 6 0 1.295001 0.675099 -0.257840 12 1 0 2.021568 1.243703 -0.857930 13 1 0 0.218221 2.492630 0.247749 14 1 0 0.218816 -2.492554 0.248184 15 1 0 0.166169 1.165033 1.529088 16 1 0 0.166216 -1.164656 1.529191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4517006 3.9517395 2.4539039 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1480174269 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.838126240270E-01 A.U. after 9 cycles Convg = 0.8139D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.063852286 -0.000031501 -0.001216444 2 6 -0.064231781 0.000553894 0.001444633 3 6 -0.049030696 -0.041495671 0.001458575 4 6 0.049068750 0.040852007 -0.001232233 5 1 -0.000056982 0.000123987 0.000013234 6 1 0.000003870 0.000108922 -0.000090846 7 1 0.000036163 -0.000132101 0.000013176 8 1 0.000071809 -0.000081269 -0.000091284 9 6 0.000208639 -0.000170225 -0.000223374 10 1 0.000074770 -0.000056466 -0.000076854 11 6 0.000061091 0.000266906 -0.000219028 12 1 0.000018759 0.000089848 -0.000077953 13 1 -0.000044375 -0.000022112 0.000026887 14 1 -0.000048328 -0.000011830 0.000026247 15 1 0.000013919 -0.000012893 0.000122363 16 1 0.000002107 0.000018503 0.000122900 ------------------------------------------------------------------- Cartesian Forces: Max 0.064231781 RMS 0.018491707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063174197 RMS 0.009545359 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.63D-06 DEPred=-1.14D-05 R= 6.69D-01 SS= 1.41D+00 RLast= 1.84D-02 DXNew= 2.4000D+00 5.5149D-02 Trust test= 6.69D-01 RLast= 1.84D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00251 0.00445 0.00681 0.00737 0.01589 Eigenvalues --- 0.02686 0.03745 0.04153 0.04315 0.04518 Eigenvalues --- 0.05229 0.06144 0.06287 0.06807 0.07559 Eigenvalues --- 0.07797 0.08052 0.08277 0.08290 0.10491 Eigenvalues --- 0.11213 0.13864 0.15932 0.19128 0.19373 Eigenvalues --- 0.20077 0.28129 0.30578 0.31057 0.31360 Eigenvalues --- 0.31461 0.31473 0.31564 0.31567 0.31582 Eigenvalues --- 0.31582 0.31582 0.37827 0.47970 0.59638 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.59530837D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.74216 0.24767 0.01017 Iteration 1 RMS(Cart)= 0.00082028 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06317 0.00000 0.00000 0.00000 3.66842 R2 2.74986 0.00178 -0.00138 -0.00114 -0.00252 2.74734 R3 2.08582 -0.00007 -0.00002 -0.00013 -0.00016 2.08567 R4 2.08670 -0.00013 0.00010 -0.00048 -0.00038 2.08632 R5 2.72753 -0.00106 -0.00018 0.00124 0.00107 2.72860 R6 2.08212 0.00000 0.00011 -0.00020 -0.00009 2.08203 R7 2.08677 0.00012 0.00016 0.00001 0.00017 2.08695 R8 3.66843 -0.06317 0.00000 0.00000 0.00000 3.66843 R9 2.72752 -0.00105 -0.00017 0.00125 0.00108 2.72860 R10 2.08212 0.00000 0.00011 -0.00020 -0.00009 2.08203 R11 2.08678 0.00012 0.00016 0.00001 0.00017 2.08695 R12 2.08583 -0.00007 -0.00003 -0.00013 -0.00016 2.08567 R13 2.08670 -0.00013 0.00010 -0.00049 -0.00038 2.08632 R14 2.07983 0.00012 0.00033 -0.00029 0.00003 2.07986 R15 2.55103 -0.00235 0.00078 -0.00015 0.00063 2.55166 R16 2.07983 0.00012 0.00033 -0.00030 0.00003 2.07986 A1 1.93176 0.00388 0.00018 0.00047 0.00064 1.93240 A2 1.74511 -0.00140 -0.00025 0.00066 0.00041 1.74552 A3 1.73737 -0.00136 -0.00023 0.00039 0.00016 1.73753 A4 2.01704 0.00007 0.00045 -0.00152 -0.00107 2.01597 A5 2.01723 -0.00154 -0.00061 0.00076 0.00015 2.01738 A6 1.97175 0.00052 0.00041 -0.00038 0.00003 1.97178 A7 1.82264 -0.00108 0.00004 0.00004 0.00008 1.82272 A8 1.79963 0.00149 -0.00016 -0.00007 -0.00023 1.79939 A9 1.74480 -0.00083 -0.00035 0.00020 -0.00015 1.74465 A10 2.03406 -0.00066 -0.00039 0.00091 0.00051 2.03457 A11 2.02717 0.00110 0.00056 -0.00080 -0.00024 2.02693 A12 1.98245 -0.00012 0.00017 -0.00026 -0.00008 1.98236 A13 1.82276 -0.00108 0.00005 0.00003 0.00009 1.82285 A14 1.79960 0.00149 -0.00017 -0.00007 -0.00023 1.79936 A15 1.74476 -0.00083 -0.00036 0.00020 -0.00015 1.74461 A16 2.03404 -0.00066 -0.00040 0.00091 0.00051 2.03456 A17 2.02715 0.00110 0.00056 -0.00080 -0.00024 2.02691 A18 1.98244 -0.00012 0.00017 -0.00026 -0.00008 1.98235 A19 1.93182 0.00388 0.00018 0.00046 0.00064 1.93246 A20 2.01703 0.00008 0.00045 -0.00152 -0.00107 2.01596 A21 2.01723 -0.00154 -0.00062 0.00076 0.00015 2.01737 A22 1.74507 -0.00140 -0.00025 0.00067 0.00042 1.74549 A23 1.73737 -0.00136 -0.00023 0.00039 0.00015 1.73752 A24 1.97175 0.00052 0.00041 -0.00038 0.00003 1.97177 A25 2.05955 0.00136 0.00060 -0.00096 -0.00036 2.05919 A26 2.10771 -0.00273 -0.00016 0.00019 0.00003 2.10775 A27 2.11367 0.00129 -0.00045 0.00079 0.00034 2.11401 A28 2.10772 -0.00273 -0.00016 0.00019 0.00003 2.10776 A29 2.05954 0.00136 0.00059 -0.00096 -0.00037 2.05918 A30 2.11367 0.00129 -0.00045 0.00078 0.00033 2.11400 D1 -0.84811 -0.00161 -0.00006 0.00067 0.00061 -0.84750 D2 -2.98188 -0.00107 0.00044 -0.00034 0.00010 -2.98178 D3 1.25468 -0.00113 0.00043 -0.00011 0.00032 1.25500 D4 1.28705 -0.00057 0.00040 -0.00052 -0.00011 1.28694 D5 -0.84672 -0.00003 0.00090 -0.00152 -0.00062 -0.84734 D6 -2.89334 -0.00009 0.00089 -0.00129 -0.00040 -2.89375 D7 -2.97921 -0.00078 0.00070 -0.00063 0.00007 -2.97914 D8 1.17020 -0.00024 0.00120 -0.00163 -0.00044 1.16977 D9 -0.87642 -0.00029 0.00119 -0.00141 -0.00022 -0.87664 D10 0.00052 0.00000 0.00001 -0.00012 -0.00010 0.00042 D11 1.96772 0.00090 0.00009 0.00011 0.00021 1.96793 D12 -1.95706 0.00004 0.00056 -0.00137 -0.00081 -1.95787 D13 -1.96668 -0.00090 -0.00006 -0.00034 -0.00041 -1.96708 D14 0.00052 0.00000 0.00002 -0.00011 -0.00009 0.00042 D15 2.35892 -0.00086 0.00048 -0.00160 -0.00112 2.35781 D16 1.95807 -0.00004 -0.00053 0.00114 0.00061 1.95868 D17 -2.35792 0.00086 -0.00045 0.00138 0.00092 -2.35699 D18 0.00049 0.00000 0.00001 -0.00011 -0.00010 0.00039 D19 -2.11521 -0.00108 0.00001 -0.00116 -0.00115 -2.11636 D20 0.95500 -0.00235 -0.00016 -0.00077 -0.00092 0.95408 D21 -0.14340 -0.00029 -0.00036 -0.00077 -0.00113 -0.14453 D22 2.92681 -0.00156 -0.00052 -0.00038 -0.00090 2.92591 D23 2.26567 0.00008 0.00016 -0.00107 -0.00091 2.26476 D24 -0.94731 -0.00119 -0.00001 -0.00068 -0.00068 -0.94799 D25 0.84727 0.00162 0.00003 -0.00050 -0.00047 0.84680 D26 -1.28789 0.00057 -0.00043 0.00068 0.00024 -1.28765 D27 2.97839 0.00078 -0.00073 0.00079 0.00006 2.97845 D28 2.98107 0.00108 -0.00047 0.00050 0.00004 2.98110 D29 0.84591 0.00003 -0.00093 0.00168 0.00075 0.84666 D30 -1.17100 0.00024 -0.00123 0.00179 0.00057 -1.17043 D31 -1.25553 0.00113 -0.00046 0.00028 -0.00018 -1.25571 D32 2.89250 0.00009 -0.00092 0.00146 0.00053 2.89303 D33 0.87559 0.00030 -0.00122 0.00157 0.00035 0.87594 D34 -0.95493 0.00235 0.00019 0.00086 0.00105 -0.95388 D35 2.11542 0.00108 -0.00001 0.00101 0.00099 2.11641 D36 -2.92678 0.00156 0.00055 0.00048 0.00103 -2.92575 D37 0.14357 0.00029 0.00035 0.00062 0.00097 0.14454 D38 0.94739 0.00119 0.00005 0.00078 0.00082 0.94822 D39 -2.26544 -0.00008 -0.00016 0.00092 0.00076 -2.26468 D40 0.00010 0.00000 -0.00002 -0.00011 -0.00013 -0.00002 D41 -3.06803 0.00131 0.00015 -0.00018 -0.00003 -3.06806 D42 3.06808 -0.00131 -0.00015 0.00023 0.00008 3.06816 D43 -0.00005 0.00000 0.00002 0.00015 0.00017 0.00012 Item Value Threshold Converged? Maximum Force 0.001032 0.000450 NO RMS Force 0.000152 0.000300 YES Maximum Displacement 0.003481 0.001800 NO RMS Displacement 0.000820 0.001200 YES Predicted change in Energy=-2.667259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528773 -0.344877 0.015394 2 6 0 0.411842 -0.373663 -0.024758 3 6 0 -0.549352 2.285410 -0.024491 4 6 0 -2.022974 1.022378 0.015922 5 1 0 -1.748196 -0.929194 -0.894857 6 1 0 -1.701272 -0.914598 0.945206 7 1 0 -2.565869 1.331849 -0.893817 8 1 0 -2.519299 1.349621 0.946224 9 6 0 0.763437 0.538898 -1.087065 10 1 0 1.357609 0.148843 -1.927405 11 6 0 0.304420 1.808766 -1.086927 12 1 0 0.511717 2.488701 -1.927208 13 1 0 -1.052692 3.250991 -0.192375 14 1 0 0.642332 -1.437865 -0.192770 15 1 0 -0.163147 2.161227 1.002665 16 1 0 0.629266 -0.031354 1.002458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.807003 2.827466 0.000000 4 C 1.453830 2.806940 1.941248 0.000000 5 H 1.103689 2.394044 3.539554 2.171095 0.000000 6 H 1.104033 2.387193 3.536564 2.172312 1.840719 7 H 2.171093 3.539887 2.394023 1.103691 2.404352 8 H 2.172305 3.536114 2.387191 1.104033 3.029386 9 C 2.692713 1.443912 2.429564 3.035526 2.915568 10 H 3.514176 2.188047 3.438386 3.995989 3.445917 11 C 3.035439 2.429555 1.443913 2.692850 3.427323 12 H 3.995807 3.438375 2.188041 3.514330 4.225513 13 H 3.633193 3.912937 1.101764 2.439581 4.295481 14 H 2.439601 1.101762 3.912954 3.633208 2.542891 15 H 3.019966 2.794974 1.104367 2.393657 3.957735 16 H 2.393685 1.104365 2.794845 3.019599 3.171473 6 7 8 9 10 6 H 0.000000 7 H 3.029202 0.000000 8 H 2.407460 1.840716 0.000000 9 C 3.509639 3.427885 3.945617 0.000000 10 H 4.328921 4.226286 4.972930 1.100616 0.000000 11 C 3.945767 2.916042 3.509687 1.350282 2.137979 12 H 4.972980 3.446410 4.329108 2.137975 2.488066 13 H 4.366565 2.542604 2.657546 3.384412 4.294555 14 H 2.657306 4.295967 4.366153 2.173021 2.457279 15 H 3.439452 3.171370 2.492657 2.803120 3.866225 16 H 2.492951 3.957660 3.438563 2.170091 3.024409 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 2.173014 2.457256 0.000000 14 H 3.384423 4.294562 4.985828 0.000000 15 H 2.170079 3.024374 1.845806 3.877025 0.000000 16 H 2.803051 3.866192 3.876906 1.845810 2.331379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.396431 -0.727015 -0.230613 2 6 0 0.283080 -1.413683 0.459429 3 6 0 0.282950 1.413783 0.459266 4 6 0 -1.396628 0.726815 -0.230327 5 1 0 -1.403127 -1.202083 -1.226803 6 1 0 -2.094812 -1.204068 0.479015 7 1 0 -1.403872 1.202268 -1.226332 8 1 0 -2.094863 1.203391 0.479765 9 6 0 1.295646 -0.675090 -0.257558 10 1 0 2.022623 -1.243984 -0.856908 11 6 0 1.295590 0.675192 -0.257623 12 1 0 2.022449 1.244082 -0.857120 13 1 0 0.217176 2.492937 0.247171 14 1 0 0.217469 -2.492891 0.247570 15 1 0 0.165871 1.165859 1.529057 16 1 0 0.165840 -1.165520 1.529145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515877 3.9509537 2.4532978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1436529345 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=879586. SCF Done: E(RAM1) = 0.838104657575E-01 A.U. after 9 cycles Convg = 0.7639D-08 -V/T = 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.064235592 -0.001044021 -0.001312104 2 6 -0.064164968 0.001035873 0.001194764 3 6 -0.048664505 -0.041823018 0.001206282 4 6 0.048716305 0.041875356 -0.001322776 5 1 0.000009234 -0.000051913 -0.000062972 6 1 0.000028837 -0.000025459 0.000049316 7 1 -0.000025209 0.000045358 -0.000062838 8 1 0.000005067 0.000038463 0.000049487 9 6 -0.000089335 -0.000031519 0.000169232 10 1 0.000038771 -0.000009943 -0.000055475 11 6 -0.000105466 -0.000038900 0.000160679 12 1 0.000027699 0.000034289 -0.000053271 13 1 -0.000003545 -0.000016761 -0.000028478 14 1 -0.000013772 0.000010517 -0.000028835 15 1 0.000007343 -0.000011699 0.000048436 16 1 -0.000002048 0.000013377 0.000048553 ------------------------------------------------------------------- Cartesian Forces: Max 0.064235592 RMS 0.018538366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.063244069 RMS 0.009555014 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -2.16D-06 DEPred=-2.67D-06 R= 8.09D-01 SS= 1.41D+00 RLast= 5.62D-03 DXNew= 2.4000D+00 1.6848D-02 Trust test= 8.09D-01 RLast= 5.62D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 1 1 0 Eigenvalues --- 0.00251 0.00445 0.00681 0.00728 0.01627 Eigenvalues --- 0.02686 0.03835 0.04156 0.04465 0.04514 Eigenvalues --- 0.05278 0.06086 0.06143 0.06810 0.07646 Eigenvalues --- 0.07799 0.08059 0.08162 0.08292 0.10494 Eigenvalues --- 0.10967 0.13947 0.15932 0.19088 0.19379 Eigenvalues --- 0.20081 0.28131 0.30882 0.31139 0.31461 Eigenvalues --- 0.31471 0.31564 0.31564 0.31582 0.31582 Eigenvalues --- 0.31582 0.32147 0.42763 0.48255 0.61036 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-2.57147829D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.75990 0.17451 0.06103 0.00455 Iteration 1 RMS(Cart)= 0.00043492 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000117 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.66842 -0.06324 0.00000 0.00000 0.00000 3.66842 R2 2.74734 0.00297 0.00027 0.00002 0.00029 2.74763 R3 2.08567 0.00008 0.00003 0.00012 0.00015 2.08582 R4 2.08632 0.00005 0.00012 0.00001 0.00012 2.08644 R5 2.72860 -0.00159 -0.00028 -0.00007 -0.00035 2.72825 R6 2.08203 -0.00001 0.00005 -0.00005 0.00000 2.08203 R7 2.08695 0.00005 0.00000 0.00014 0.00014 2.08709 R8 3.66843 -0.06324 0.00000 0.00000 0.00000 3.66843 R9 2.72860 -0.00159 -0.00028 -0.00008 -0.00036 2.72824 R10 2.08203 -0.00001 0.00005 -0.00005 0.00000 2.08203 R11 2.08695 0.00005 0.00000 0.00014 0.00014 2.08710 R12 2.08567 0.00008 0.00003 0.00012 0.00015 2.08582 R13 2.08632 0.00005 0.00012 0.00001 0.00013 2.08645 R14 2.07986 0.00007 0.00008 0.00013 0.00021 2.08007 R15 2.55166 -0.00286 0.00005 -0.00007 -0.00002 2.55165 R16 2.07986 0.00007 0.00008 0.00013 0.00021 2.08007 A1 1.93240 0.00364 -0.00011 0.00014 0.00002 1.93242 A2 1.74552 -0.00138 -0.00017 0.00005 -0.00012 1.74540 A3 1.73753 -0.00131 -0.00010 -0.00027 -0.00037 1.73716 A4 2.01597 0.00016 0.00038 -0.00019 0.00019 2.01616 A5 2.01738 -0.00144 -0.00019 0.00016 -0.00003 2.01736 A6 1.97178 0.00045 0.00010 0.00008 0.00018 1.97196 A7 1.82272 -0.00098 -0.00002 0.00029 0.00028 1.82300 A8 1.79939 0.00141 0.00001 -0.00020 -0.00019 1.79920 A9 1.74465 -0.00077 -0.00006 -0.00015 -0.00022 1.74443 A10 2.03457 -0.00068 -0.00022 -0.00001 -0.00023 2.03434 A11 2.02693 0.00103 0.00021 -0.00005 0.00016 2.02709 A12 1.98236 -0.00009 0.00006 0.00010 0.00016 1.98253 A13 1.82285 -0.00098 -0.00002 0.00024 0.00023 1.82308 A14 1.79936 0.00141 0.00001 -0.00019 -0.00018 1.79918 A15 1.74461 -0.00077 -0.00007 -0.00014 -0.00021 1.74440 A16 2.03456 -0.00068 -0.00022 0.00000 -0.00022 2.03434 A17 2.02691 0.00103 0.00021 -0.00004 0.00017 2.02708 A18 1.98235 -0.00009 0.00006 0.00010 0.00017 1.98252 A19 1.93246 0.00364 -0.00011 0.00011 0.00000 1.93246 A20 2.01596 0.00017 0.00038 -0.00019 0.00019 2.01615 A21 2.01737 -0.00144 -0.00019 0.00017 -0.00002 2.01736 A22 1.74549 -0.00138 -0.00017 0.00005 -0.00012 1.74537 A23 1.73752 -0.00131 -0.00010 -0.00026 -0.00036 1.73716 A24 1.97177 0.00045 0.00010 0.00009 0.00019 1.97196 A25 2.05919 0.00134 0.00025 -0.00019 0.00007 2.05925 A26 2.10775 -0.00262 -0.00005 0.00021 0.00016 2.10791 A27 2.11401 0.00121 -0.00020 -0.00003 -0.00023 2.11377 A28 2.10776 -0.00262 -0.00005 0.00021 0.00016 2.10791 A29 2.05918 0.00134 0.00025 -0.00017 0.00008 2.05926 A30 2.11400 0.00121 -0.00020 -0.00002 -0.00022 2.11378 D1 -0.84750 -0.00156 -0.00017 0.00059 0.00042 -0.84709 D2 -2.98178 -0.00102 0.00007 0.00057 0.00064 -2.98114 D3 1.25500 -0.00110 0.00003 0.00058 0.00061 1.25561 D4 1.28694 -0.00051 0.00012 0.00046 0.00058 1.28752 D5 -0.84734 0.00004 0.00037 0.00044 0.00081 -0.84653 D6 -2.89375 -0.00004 0.00032 0.00045 0.00077 -2.89297 D7 -2.97914 -0.00077 0.00015 0.00049 0.00064 -2.97850 D8 1.16977 -0.00022 0.00040 0.00047 0.00087 1.17063 D9 -0.87664 -0.00031 0.00035 0.00048 0.00083 -0.87581 D10 0.00042 0.00000 0.00003 -0.00003 0.00000 0.00042 D11 1.96793 0.00082 -0.00003 0.00000 -0.00004 1.96789 D12 -1.95787 0.00007 0.00034 0.00012 0.00046 -1.95741 D13 -1.96708 -0.00082 0.00009 -0.00007 0.00002 -1.96707 D14 0.00042 0.00000 0.00003 -0.00005 -0.00002 0.00040 D15 2.35781 -0.00075 0.00041 0.00007 0.00048 2.35829 D16 1.95868 -0.00007 -0.00029 -0.00018 -0.00047 1.95822 D17 -2.35699 0.00075 -0.00035 -0.00015 -0.00050 -2.35750 D18 0.00039 0.00000 0.00003 -0.00003 0.00000 0.00039 D19 -2.11636 -0.00100 0.00020 -0.00055 -0.00034 -2.11670 D20 0.95408 -0.00219 0.00019 -0.00068 -0.00048 0.95359 D21 -0.14453 -0.00025 0.00010 -0.00061 -0.00051 -0.14504 D22 2.92591 -0.00144 0.00009 -0.00074 -0.00065 2.92525 D23 2.26476 0.00006 0.00020 -0.00052 -0.00032 2.26444 D24 -0.94799 -0.00113 0.00019 -0.00065 -0.00046 -0.94845 D25 0.84680 0.00157 0.00013 -0.00050 -0.00037 0.84643 D26 -1.28765 0.00051 -0.00016 -0.00036 -0.00052 -1.28817 D27 2.97845 0.00078 -0.00019 -0.00039 -0.00058 2.97786 D28 2.98110 0.00102 -0.00012 -0.00048 -0.00060 2.98050 D29 0.84666 -0.00004 -0.00041 -0.00034 -0.00075 0.84591 D30 -1.17043 0.00023 -0.00044 -0.00038 -0.00082 -1.17125 D31 -1.25571 0.00110 -0.00007 -0.00048 -0.00055 -1.25626 D32 2.89303 0.00005 -0.00036 -0.00034 -0.00070 2.89233 D33 0.87594 0.00031 -0.00039 -0.00038 -0.00077 0.87517 D34 -0.95388 0.00219 -0.00022 0.00046 0.00024 -0.95364 D35 2.11641 0.00101 -0.00017 0.00075 0.00059 2.11700 D36 -2.92575 0.00144 -0.00011 0.00054 0.00043 -2.92533 D37 0.14454 0.00025 -0.00006 0.00084 0.00077 0.14531 D38 0.94822 0.00112 -0.00021 0.00042 0.00020 0.94842 D39 -2.26468 -0.00006 -0.00016 0.00071 0.00055 -2.26413 D40 -0.00002 0.00000 0.00002 0.00015 0.00017 0.00015 D41 -3.06806 0.00123 -0.00004 -0.00015 -0.00019 -3.06825 D42 3.06816 -0.00123 0.00003 0.00001 0.00004 3.06820 D43 0.00012 0.00000 -0.00004 -0.00029 -0.00033 -0.00020 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-2.221731D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9412 -DE/DX = -0.0632 ! ! R2 R(1,4) 1.4538 -DE/DX = 0.003 ! ! R3 R(1,5) 1.1037 -DE/DX = 0.0001 ! ! R4 R(1,6) 1.104 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.4439 -DE/DX = -0.0016 ! ! R6 R(2,14) 1.1018 -DE/DX = 0.0 ! ! R7 R(2,16) 1.1044 -DE/DX = 0.0 ! ! R8 R(3,4) 1.9412 -DE/DX = -0.0632 ! ! R9 R(3,11) 1.4439 -DE/DX = -0.0016 ! ! R10 R(3,13) 1.1018 -DE/DX = 0.0 ! ! R11 R(3,15) 1.1044 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1037 -DE/DX = 0.0001 ! ! R13 R(4,8) 1.104 -DE/DX = 0.0001 ! ! R14 R(9,10) 1.1006 -DE/DX = 0.0001 ! ! R15 R(9,11) 1.3503 -DE/DX = -0.0029 ! ! R16 R(11,12) 1.1006 -DE/DX = 0.0001 ! ! A1 A(2,1,4) 110.7183 -DE/DX = 0.0036 ! ! A2 A(2,1,5) 100.0108 -DE/DX = -0.0014 ! ! A3 A(2,1,6) 99.5531 -DE/DX = -0.0013 ! ! A4 A(4,1,5) 115.5065 -DE/DX = 0.0002 ! ! A5 A(4,1,6) 115.5875 -DE/DX = -0.0014 ! ! A6 A(5,1,6) 112.9747 -DE/DX = 0.0004 ! ! A7 A(1,2,9) 104.4342 -DE/DX = -0.001 ! ! A8 A(1,2,14) 103.0976 -DE/DX = 0.0014 ! ! A9 A(1,2,16) 99.961 -DE/DX = -0.0008 ! ! A10 A(9,2,14) 116.5724 -DE/DX = -0.0007 ! ! A11 A(9,2,16) 116.1346 -DE/DX = 0.001 ! ! A12 A(14,2,16) 113.5811 -DE/DX = -0.0001 ! ! A13 A(4,3,11) 104.4418 -DE/DX = -0.001 ! ! A14 A(4,3,13) 103.0959 -DE/DX = 0.0014 ! ! A15 A(4,3,15) 99.9589 -DE/DX = -0.0008 ! ! A16 A(11,3,13) 116.5715 -DE/DX = -0.0007 ! ! A17 A(11,3,15) 116.1334 -DE/DX = 0.001 ! ! A18 A(13,3,15) 113.5804 -DE/DX = -0.0001 ! ! A19 A(1,4,3) 110.7219 -DE/DX = 0.0036 ! ! A20 A(1,4,7) 115.5062 -DE/DX = 0.0002 ! ! A21 A(1,4,8) 115.587 -DE/DX = -0.0014 ! ! A22 A(3,4,7) 100.0091 -DE/DX = -0.0014 ! ! A23 A(3,4,8) 99.5527 -DE/DX = -0.0013 ! ! A24 A(7,4,8) 112.9743 -DE/DX = 0.0004 ! ! A25 A(2,9,10) 117.9827 -DE/DX = 0.0013 ! ! A26 A(2,9,11) 120.7649 -DE/DX = -0.0026 ! ! A27 A(10,9,11) 121.1238 -DE/DX = 0.0012 ! ! A28 A(3,11,9) 120.7655 -DE/DX = -0.0026 ! ! A29 A(3,11,12) 117.982 -DE/DX = 0.0013 ! ! A30 A(9,11,12) 121.1233 -DE/DX = 0.0012 ! ! D1 D(4,1,2,9) -48.5584 -DE/DX = -0.0016 ! ! D2 D(4,1,2,14) -170.8434 -DE/DX = -0.001 ! ! D3 D(4,1,2,16) 71.9062 -DE/DX = -0.0011 ! ! D4 D(5,1,2,9) 73.7361 -DE/DX = -0.0005 ! ! D5 D(5,1,2,14) -48.549 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -165.7994 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) -170.6922 -DE/DX = -0.0008 ! ! D8 D(6,1,2,14) 67.0228 -DE/DX = -0.0002 ! ! D9 D(6,1,2,16) -50.2276 -DE/DX = -0.0003 ! ! D10 D(2,1,4,3) 0.024 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 112.7538 -DE/DX = 0.0008 ! ! D12 D(2,1,4,8) -112.178 -DE/DX = 0.0001 ! ! D13 D(5,1,4,3) -112.7057 -DE/DX = -0.0008 ! ! D14 D(5,1,4,7) 0.0241 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 135.0924 -DE/DX = -0.0007 ! ! D16 D(6,1,4,3) 112.2244 -DE/DX = -0.0001 ! ! D17 D(6,1,4,7) -135.0458 -DE/DX = 0.0007 ! ! D18 D(6,1,4,8) 0.0224 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -121.2584 -DE/DX = -0.001 ! ! D20 D(1,2,9,11) 54.6645 -DE/DX = -0.0022 ! ! D21 D(14,2,9,10) -8.2808 -DE/DX = -0.0003 ! ! D22 D(14,2,9,11) 167.6421 -DE/DX = -0.0014 ! ! D23 D(16,2,9,10) 129.7612 -DE/DX = 0.0001 ! ! D24 D(16,2,9,11) -54.3159 -DE/DX = -0.0011 ! ! D25 D(11,3,4,1) 48.5181 -DE/DX = 0.0016 ! ! D26 D(11,3,4,7) -73.7767 -DE/DX = 0.0005 ! ! D27 D(11,3,4,8) 170.6526 -DE/DX = 0.0008 ! ! D28 D(13,3,4,1) 170.8046 -DE/DX = 0.001 ! ! D29 D(13,3,4,7) 48.5099 -DE/DX = 0.0 ! ! D30 D(13,3,4,8) -67.0608 -DE/DX = 0.0002 ! ! D31 D(15,3,4,1) -71.947 -DE/DX = 0.0011 ! ! D32 D(15,3,4,7) 165.7583 -DE/DX = 0.0 ! ! D33 D(15,3,4,8) 50.1875 -DE/DX = 0.0003 ! ! D34 D(4,3,11,9) -54.6532 -DE/DX = 0.0022 ! ! D35 D(4,3,11,12) 121.2616 -DE/DX = 0.001 ! ! D36 D(13,3,11,9) -167.6333 -DE/DX = 0.0014 ! ! D37 D(13,3,11,12) 8.2816 -DE/DX = 0.0003 ! ! D38 D(15,3,11,9) 54.3288 -DE/DX = 0.0011 ! ! D39 D(15,3,11,12) -129.7564 -DE/DX = -0.0001 ! ! D40 D(2,9,11,3) -0.0013 -DE/DX = 0.0 ! ! D41 D(2,9,11,12) -175.7869 -DE/DX = 0.0012 ! ! D42 D(10,9,11,3) 175.7926 -DE/DX = -0.0012 ! ! D43 D(10,9,11,12) 0.007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528773 -0.344877 0.015394 2 6 0 0.411842 -0.373663 -0.024758 3 6 0 -0.549352 2.285410 -0.024491 4 6 0 -2.022974 1.022378 0.015922 5 1 0 -1.748196 -0.929194 -0.894857 6 1 0 -1.701272 -0.914598 0.945206 7 1 0 -2.565869 1.331849 -0.893817 8 1 0 -2.519299 1.349621 0.946224 9 6 0 0.763437 0.538898 -1.087065 10 1 0 1.357609 0.148843 -1.927405 11 6 0 0.304420 1.808766 -1.086927 12 1 0 0.511717 2.488701 -1.927208 13 1 0 -1.052692 3.250991 -0.192375 14 1 0 0.642332 -1.437865 -0.192770 15 1 0 -0.163147 2.161227 1.002665 16 1 0 0.629266 -0.031354 1.002458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.941245 0.000000 3 C 2.807003 2.827466 0.000000 4 C 1.453830 2.806940 1.941248 0.000000 5 H 1.103689 2.394044 3.539554 2.171095 0.000000 6 H 1.104033 2.387193 3.536564 2.172312 1.840719 7 H 2.171093 3.539887 2.394023 1.103691 2.404352 8 H 2.172305 3.536114 2.387191 1.104033 3.029386 9 C 2.692713 1.443912 2.429564 3.035526 2.915568 10 H 3.514176 2.188047 3.438386 3.995989 3.445917 11 C 3.035439 2.429555 1.443913 2.692850 3.427323 12 H 3.995807 3.438375 2.188041 3.514330 4.225513 13 H 3.633193 3.912937 1.101764 2.439581 4.295481 14 H 2.439601 1.101762 3.912954 3.633208 2.542891 15 H 3.019966 2.794974 1.104367 2.393657 3.957735 16 H 2.393685 1.104365 2.794845 3.019599 3.171473 6 7 8 9 10 6 H 0.000000 7 H 3.029202 0.000000 8 H 2.407460 1.840716 0.000000 9 C 3.509639 3.427885 3.945617 0.000000 10 H 4.328921 4.226286 4.972930 1.100616 0.000000 11 C 3.945767 2.916042 3.509687 1.350282 2.137979 12 H 4.972980 3.446410 4.329108 2.137975 2.488066 13 H 4.366565 2.542604 2.657546 3.384412 4.294555 14 H 2.657306 4.295967 4.366153 2.173021 2.457279 15 H 3.439452 3.171370 2.492657 2.803120 3.866225 16 H 2.492951 3.957660 3.438563 2.170091 3.024409 11 12 13 14 15 11 C 0.000000 12 H 1.100616 0.000000 13 H 2.173014 2.457256 0.000000 14 H 3.384423 4.294562 4.985828 0.000000 15 H 2.170079 3.024374 1.845806 3.877025 0.000000 16 H 2.803051 3.866192 3.876906 1.845810 2.331379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 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 -1.396431 -0.727015 -0.230613 2 6 0 0.283080 -1.413683 0.459429 3 6 0 0.282950 1.413783 0.459266 4 6 0 -1.396628 0.726815 -0.230327 5 1 0 -1.403127 -1.202083 -1.226803 6 1 0 -2.094812 -1.204068 0.479015 7 1 0 -1.403872 1.202268 -1.226332 8 1 0 -2.094863 1.203391 0.479765 9 6 0 1.295646 -0.675090 -0.257558 10 1 0 2.022623 -1.243984 -0.856908 11 6 0 1.295590 0.675192 -0.257623 12 1 0 2.022449 1.244082 -0.857120 13 1 0 0.217176 2.492937 0.247171 14 1 0 0.217469 -2.492891 0.247570 15 1 0 0.165871 1.165859 1.529057 16 1 0 0.165840 -1.165520 1.529145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4515877 3.9509537 2.4532978 ********************************************************************** 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 -- -1.35864 -1.15616 -1.09179 -0.89649 -0.81470 Alpha occ. eigenvalues -- -0.67663 -0.61220 -0.58051 -0.51539 -0.50094 Alpha occ. eigenvalues -- -0.48987 -0.48525 -0.45889 -0.43198 -0.42206 Alpha occ. eigenvalues -- -0.35048 -0.33824 Alpha virt. eigenvalues -- 0.03844 0.05896 0.11681 0.15393 0.15733 Alpha virt. eigenvalues -- 0.16358 0.16819 0.17344 0.17486 0.18014 Alpha virt. eigenvalues -- 0.18600 0.18626 0.19128 0.19686 0.19957 Alpha virt. eigenvalues -- 0.21549 0.22325 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.176699 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153841 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153838 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.176700 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.908494 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911701 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.908496 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.911708 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.161714 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878519 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.161723 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878520 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 0.907821 0.000000 0.000000 0.000000 14 H 0.000000 0.907817 0.000000 0.000000 15 H 0.000000 0.000000 0.901206 0.000000 16 H 0.000000 0.000000 0.000000 0.901201 Mulliken atomic charges: 1 1 C -0.176699 2 C -0.153841 3 C -0.153838 4 C -0.176700 5 H 0.091506 6 H 0.088299 7 H 0.091504 8 H 0.088292 9 C -0.161714 10 H 0.121481 11 C -0.161723 12 H 0.121480 13 H 0.092179 14 H 0.092183 15 H 0.098794 16 H 0.098799 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003106 2 C 0.037140 3 C 0.037135 4 C 0.003096 9 C -0.040234 11 C -0.040244 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3850 Y= -0.0001 Z= 0.0583 Tot= 0.3894 N-N= 1.421436529345D+02 E-N=-2.403639630429D+02 KE=-2.139529890836D+01 1|1|UNPC-WINLOVELACE|FOpt|RAM1|ZDO|C6H10|KEIR|02-Dec-2013|0||# opt=mod redundant am1 geom=connectivity||Ethene-Butadiene Frozen Coords transi tion state||0,1|C,-1.5287734622,-0.3448771274,0.015394192|C,0.41184227 44,-0.3736632754,-0.0247583025|C,-0.5493519128,2.2854100696,-0.0244913 996|C,-2.0229736444,1.0223779014,0.0159223267|H,-1.7481955655,-0.92919 3934,-0.8948566383|H,-1.7012716162,-0.9145984734,0.9452064352|H,-2.565 8690108,1.3318490729,-0.8938170331|H,-2.5192987987,1.3496214919,0.9462 241344|C,0.7634372928,0.5388978177,-1.0870645414|H,1.3576092961,0.1488 4254,-1.9274046621|C,0.3044198675,1.8087659449,-1.0869272031|H,0.51171 70924,2.488701105,-1.9272080881|H,-1.0526915119,3.2509913908,-0.192375 3882|H,0.6423315379,-1.4378653055,-0.1927698209|H,-0.1631468726,2.1612 267313,1.0026651706|H,0.6292661042,-0.0313540396,1.0024579384||Version =IA32W-G09RevB.01|State=1-A|HF=0.0838105|RMSD=7.639e-009|RMSF=1.854e-0 02|Dipole=-0.1219026,-0.0440946,0.0816502|PG=C01 [X(C6H10)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:36:42 2013.