Entering Link 1 = C:\G09W\l1.exe PID= 1812. 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 08-Nov-2011 ****************************************** %chk=\\icfs7.cc.ic.ac.uk\yy2809\yr 3 computational\mod3\Exercise\transition_reop t_am1_new.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; ------------------------ transition_reopt_am1_new ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.25487 0.69911 -0.28661 H -1.84264 1.22325 -1.05724 C -1.25532 -0.69836 -0.28664 H -1.84356 -1.2221 -1.05718 C -0.38327 1.41432 0.51233 H -0.27157 2.49826 0.37035 H -0.08907 1.04726 1.50752 C -0.38413 -1.41423 0.51218 H -0.08972 -1.04757 1.50746 H -0.27295 -2.49818 0.36995 C 1.45615 0.69109 -0.25215 H 2.0011 1.24103 0.52956 H 1.30098 1.24101 -1.19168 C 1.45585 -0.69182 -0.25199 H 2.00041 -1.24181 0.52995 H 1.30058 -1.24189 -1.19142 The following ModRedundant input section has been read: B 5 11 2.2000 F B 8 14 2.2000 F Iteration 1 RMS(Cart)= 0.03151727 RMS(Int)= 0.00266935 Iteration 2 RMS(Cart)= 0.00025053 RMS(Int)= 0.00266654 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00266654 Iteration 1 RMS(Cart)= 0.00041884 RMS(Int)= 0.00003451 Iteration 2 RMS(Cart)= 0.00000544 RMS(Int)= 0.00003473 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00003474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1018 estimate D2E/DX2 ! ! R2 R(1,3) 1.4007 estimate D2E/DX2 ! ! R3 R(1,5) 1.3836 estimate D2E/DX2 ! ! R4 R(3,4) 1.1018 estimate D2E/DX2 ! ! R5 R(3,8) 1.3836 estimate D2E/DX2 ! ! R6 R(5,6) 1.0989 estimate D2E/DX2 ! ! R7 R(5,7) 1.1008 estimate D2E/DX2 ! ! R8 R(5,11) 2.2 Frozen ! ! R9 R(8,9) 1.1008 estimate D2E/DX2 ! ! R10 R(8,10) 1.0989 estimate D2E/DX2 ! ! R11 R(8,14) 2.2 Frozen ! ! R12 R(11,12) 1.1002 estimate D2E/DX2 ! ! R13 R(11,13) 1.0996 estimate D2E/DX2 ! ! R14 R(11,14) 1.3797 estimate D2E/DX2 ! ! R15 R(14,15) 1.1002 estimate D2E/DX2 ! ! R16 R(14,16) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2768 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.5007 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.4719 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.2773 estimate D2E/DX2 ! ! A5 A(1,3,8) 121.4748 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.4977 estimate D2E/DX2 ! ! A7 A(1,5,6) 120.0804 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.1313 estimate D2E/DX2 ! ! A9 A(1,5,11) 99.5212 estimate D2E/DX2 ! ! A10 A(6,5,7) 114.7487 estimate D2E/DX2 ! ! A11 A(6,5,11) 101.4164 estimate D2E/DX2 ! ! A12 A(7,5,11) 88.9592 estimate D2E/DX2 ! ! A13 A(3,8,9) 121.1336 estimate D2E/DX2 ! ! A14 A(3,8,10) 120.0816 estimate D2E/DX2 ! ! A15 A(3,8,14) 99.5265 estimate D2E/DX2 ! ! A16 A(9,8,10) 114.747 estimate D2E/DX2 ! ! A17 A(9,8,14) 88.9543 estimate D2E/DX2 ! ! A18 A(10,8,14) 101.4108 estimate D2E/DX2 ! ! A19 A(5,11,12) 90.3663 estimate D2E/DX2 ! ! A20 A(5,11,13) 91.0691 estimate D2E/DX2 ! ! A21 A(5,11,14) 109.4569 estimate D2E/DX2 ! ! A22 A(12,11,13) 115.2534 estimate D2E/DX2 ! ! A23 A(12,11,14) 120.1299 estimate D2E/DX2 ! ! A24 A(13,11,14) 119.9424 estimate D2E/DX2 ! ! A25 A(8,14,11) 109.4615 estimate D2E/DX2 ! ! A26 A(8,14,15) 90.3672 estimate D2E/DX2 ! ! A27 A(8,14,16) 91.0612 estimate D2E/DX2 ! ! A28 A(11,14,15) 120.1298 estimate D2E/DX2 ! ! A29 A(11,14,16) 119.9425 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.2543 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -0.0094 estimate D2E/DX2 ! ! D2 D(2,1,3,8) 170.016 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -170.0318 estimate D2E/DX2 ! ! D4 D(5,1,3,8) -0.0064 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -0.6002 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 155.6101 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -109.8137 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 169.3026 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -34.4871 estimate D2E/DX2 ! ! D10 D(3,1,5,11) 60.0891 estimate D2E/DX2 ! ! D11 D(1,3,8,9) 34.4995 estimate D2E/DX2 ! ! D12 D(1,3,8,10) -169.2855 estimate D2E/DX2 ! ! D13 D(1,3,8,14) -60.0747 estimate D2E/DX2 ! ! D14 D(4,3,8,9) -155.5942 estimate D2E/DX2 ! ! D15 D(4,3,8,10) 0.6208 estimate D2E/DX2 ! ! D16 D(4,3,8,14) 109.8315 estimate D2E/DX2 ! ! D17 D(1,5,11,12) -173.9631 estimate D2E/DX2 ! ! D18 D(1,5,11,13) 70.7707 estimate D2E/DX2 ! ! D19 D(1,5,11,14) -51.6441 estimate D2E/DX2 ! ! D20 D(6,5,11,12) 62.509 estimate D2E/DX2 ! ! D21 D(6,5,11,13) -52.7572 estimate D2E/DX2 ! ! D22 D(6,5,11,14) -175.172 estimate D2E/DX2 ! ! D23 D(7,5,11,12) -52.5462 estimate D2E/DX2 ! ! D24 D(7,5,11,13) -167.8124 estimate D2E/DX2 ! ! D25 D(7,5,11,14) 69.7728 estimate D2E/DX2 ! ! D26 D(3,8,14,11) 51.6145 estimate D2E/DX2 ! ! D27 D(3,8,14,15) 173.9349 estimate D2E/DX2 ! ! D28 D(3,8,14,16) -70.7981 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -69.8043 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 52.5161 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 167.7831 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 175.1436 estimate D2E/DX2 ! ! D33 D(10,8,14,15) -62.536 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 52.7311 estimate D2E/DX2 ! ! D35 D(5,11,14,8) 0.015 estimate D2E/DX2 ! ! D36 D(5,11,14,15) -102.2798 estimate D2E/DX2 ! ! D37 D(5,11,14,16) 103.089 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 102.3056 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 0.0109 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -154.6204 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -103.0657 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 154.6395 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 0.0082 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 -1.280116 0.700757 -0.279297 2 1 0 -1.867878 1.222933 -1.051256 3 6 0 -1.280552 -0.699976 -0.279327 4 1 0 -1.868763 -1.221762 -1.051208 5 6 0 -0.413089 1.422796 0.521416 6 1 0 -0.306250 2.507233 0.379532 7 1 0 -0.120830 1.057401 1.517788 8 6 0 -0.413905 -1.422655 0.521243 9 1 0 -0.121429 -1.057665 1.517698 10 1 0 -0.307571 -2.507107 0.379093 11 6 0 1.505721 0.689436 -0.266207 12 1 0 2.046302 1.241673 0.516918 13 1 0 1.352902 1.238217 -1.206785 14 6 0 1.505399 -0.690218 -0.266037 15 1 0 2.045573 -1.242512 0.517326 16 1 0 1.352459 -1.239160 -1.206499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101841 0.000000 3 C 1.400733 2.153696 0.000000 4 H 2.153702 2.444695 1.101841 0.000000 5 C 1.383553 2.151664 2.428959 3.403795 0.000000 6 H 2.155419 2.476947 3.416073 4.288808 1.098886 7 H 2.168099 3.111200 2.768203 3.853517 1.100765 8 C 2.429005 3.403811 1.383565 2.151644 2.845451 9 H 2.768356 3.853665 2.168134 3.111170 2.688927 10 H 3.416096 4.288782 2.155441 2.476932 3.933894 11 C 2.785891 3.504582 3.113512 3.956772 2.200000 12 H 3.462890 4.216673 3.933442 4.884185 2.466055 13 H 2.842864 3.224569 3.398801 4.056454 2.477796 14 C 3.113532 3.956731 2.786000 3.504854 2.960660 15 H 3.933333 4.884052 3.462962 4.216960 3.626142 16 H 3.399034 4.056670 2.843081 3.225010 3.631647 6 7 8 9 10 6 H 0.000000 7 H 1.852571 0.000000 8 C 3.933916 2.688805 0.000000 9 H 3.746743 2.115066 1.100764 0.000000 10 H 5.014340 3.746627 1.098885 1.852552 0.000000 11 C 2.646621 2.442070 2.960738 2.980318 3.731264 12 H 2.674886 2.394193 3.626470 3.314751 4.428664 13 H 2.622897 3.102882 3.631518 3.855843 4.393134 14 C 3.731291 2.980071 2.200000 2.441986 2.646533 15 H 4.428391 3.314186 2.466069 2.393911 2.674994 16 H 4.393435 3.855711 2.477661 3.102665 2.622497 11 12 13 14 15 11 C 0.000000 12 H 1.100218 0.000000 13 H 1.099636 1.857947 0.000000 14 C 1.379655 2.153555 2.151075 0.000000 15 H 2.153553 2.484186 3.099414 1.100215 0.000000 16 H 2.151074 3.099374 2.477376 1.099634 1.857953 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 1.273978 -0.700445 -0.302253 2 1 0 1.848205 -1.222471 -1.084432 3 6 0 1.274077 0.700288 -0.302270 4 1 0 1.848504 1.222224 -1.084364 5 6 0 0.421334 -1.422700 0.513567 6 1 0 0.312277 -2.507162 0.373567 7 1 0 0.146547 -1.057386 1.514927 8 6 0 0.421463 1.422751 0.513420 9 1 0 0.146636 1.057680 1.514857 10 1 0 0.312387 2.507178 0.373178 11 6 0 -1.511201 -0.689794 -0.240195 12 1 0 -2.037800 -1.242169 0.552304 13 1 0 -1.374807 -1.238528 -1.183321 14 6 0 -1.511207 0.689861 -0.240010 15 1 0 -2.037660 1.242017 0.552735 16 1 0 -1.374954 1.238849 -1.183007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3390450 3.6650475 2.3699864 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 141.1828943565 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) = 0.111456196382 A.U. after 13 cycles Convg = 0.5937D-08 -V/T = 1.0052 ********************************************************************** 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 -- -1.35248 -1.17479 -1.10096 -0.89092 -0.80619 Alpha occ. eigenvalues -- -0.68623 -0.61591 -0.58035 -0.53292 -0.51062 Alpha occ. eigenvalues -- -0.49733 -0.46468 -0.45329 -0.43748 -0.42603 Alpha occ. eigenvalues -- -0.32890 -0.32045 Alpha virt. eigenvalues -- 0.01841 0.03535 0.10234 0.15343 0.15598 Alpha virt. eigenvalues -- 0.16126 0.16317 0.16922 0.17039 0.18843 Alpha virt. eigenvalues -- 0.19000 0.19159 0.20599 0.20662 0.20965 Alpha virt. eigenvalues -- 0.21848 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.160994 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161007 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.173867 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897086 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.888654 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.173869 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.888654 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.214419 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894538 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891478 0.000000 0.000000 0.000000 14 C 0.000000 4.214438 0.000000 0.000000 15 H 0.000000 0.000000 0.894545 0.000000 16 H 0.000000 0.000000 0.000000 0.891473 Mulliken atomic charges: 1 1 C -0.160994 2 H 0.121058 3 C -0.161007 4 H 0.121051 5 C -0.173867 6 H 0.102914 7 H 0.111346 8 C -0.173869 9 H 0.111346 10 H 0.102913 11 C -0.214419 12 H 0.105462 13 H 0.108522 14 C -0.214438 15 H 0.105455 16 H 0.108527 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039936 3 C -0.039956 5 C 0.040393 8 C 0.040390 11 C -0.000436 14 C -0.000456 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4895 Y= 0.0000 Z= 0.1288 Tot= 0.5061 N-N= 1.411828943565D+02 E-N=-2.384281799051D+02 KE=-2.135566768740D+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 0.011745915 0.015082050 0.008366427 2 1 0.000625068 -0.000216065 -0.000613916 3 6 0.011741290 -0.015108430 0.008364350 4 1 0.000629995 0.000217426 -0.000620598 5 6 -0.018134753 -0.003391132 -0.004099114 6 1 0.001064114 -0.000884945 -0.000679798 7 1 0.004104137 -0.001190707 -0.003146020 8 6 -0.018136089 0.003416037 -0.004102044 9 1 0.004102904 0.001193472 -0.003146512 10 1 0.001055518 0.000882403 -0.000678005 11 6 0.008971086 -0.016514440 -0.003150461 12 1 -0.004441263 0.000468820 0.001176726 13 1 -0.003934136 0.000741286 0.002156268 14 6 0.008977644 0.016510551 -0.003155955 15 1 -0.004435242 -0.000466488 0.001173642 16 1 -0.003936189 -0.000739838 0.002155008 ------------------------------------------------------------------- Cartesian Forces: Max 0.018136089 RMS 0.007157513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015924607 RMS 0.003214288 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 --- 0.00915 0.01462 0.02209 0.02287 0.02538 Eigenvalues --- 0.04047 0.04639 0.04875 0.05086 0.05512 Eigenvalues --- 0.05513 0.06810 0.06959 0.07582 0.08035 Eigenvalues --- 0.08169 0.08562 0.08799 0.08933 0.09827 Eigenvalues --- 0.11224 0.15686 0.15834 0.19688 0.20090 Eigenvalues --- 0.20851 0.33479 0.33479 0.33598 0.33598 Eigenvalues --- 0.33658 0.33658 0.33722 0.33723 0.33806 Eigenvalues --- 0.33806 0.42172 0.44710 0.47293 0.48766 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=-3.96484360D-03 EMin= 9.14615603D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02393429 RMS(Int)= 0.00051109 Iteration 2 RMS(Cart)= 0.00039286 RMS(Int)= 0.00033319 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00033319 Iteration 1 RMS(Cart)= 0.00000440 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08218 -0.00001 0.00000 -0.00002 -0.00002 2.08216 R2 2.64700 0.00783 0.00000 0.01536 0.01543 2.66243 R3 2.61454 -0.01591 0.00000 -0.03339 -0.03335 2.58118 R4 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08216 R5 2.61456 -0.01592 0.00000 -0.03343 -0.03340 2.58116 R6 2.07659 -0.00068 0.00000 -0.00199 -0.00199 2.07460 R7 2.08015 -0.00136 0.00000 -0.00401 -0.00401 2.07614 R8 4.15740 0.00098 0.00000 0.00000 0.00000 4.15740 R9 2.08014 -0.00136 0.00000 -0.00401 -0.00401 2.07614 R10 2.07659 -0.00068 0.00000 -0.00199 -0.00199 2.07460 R11 4.15740 0.00099 0.00000 0.00000 0.00000 4.15740 R12 2.07911 -0.00111 0.00000 -0.00326 -0.00326 2.07585 R13 2.07801 -0.00093 0.00000 -0.00272 -0.00272 2.07529 R14 2.60717 -0.01373 0.00000 -0.02614 -0.02621 2.58096 R15 2.07911 -0.00111 0.00000 -0.00325 -0.00325 2.07585 R16 2.07801 -0.00093 0.00000 -0.00271 -0.00271 2.07529 A1 2.06432 -0.00030 0.00000 -0.00066 -0.00059 2.06373 A2 2.08568 -0.00015 0.00000 0.00046 0.00053 2.08621 A3 2.12008 0.00049 0.00000 0.00040 0.00026 2.12034 A4 2.06433 -0.00030 0.00000 -0.00065 -0.00058 2.06375 A5 2.12014 0.00048 0.00000 0.00036 0.00021 2.12035 A6 2.08563 -0.00014 0.00000 0.00049 0.00056 2.08619 A7 2.09580 0.00056 0.00000 0.00543 0.00492 2.10071 A8 2.11414 0.00084 0.00000 0.01283 0.01178 2.12592 A9 1.73697 -0.00151 0.00000 -0.01667 -0.01659 1.72039 A10 2.00274 0.00022 0.00000 0.00755 0.00673 2.00947 A11 1.77005 -0.00011 0.00000 -0.01089 -0.01083 1.75922 A12 1.55263 -0.00248 0.00000 -0.03729 -0.03709 1.51554 A13 2.11418 0.00084 0.00000 0.01281 0.01176 2.12594 A14 2.09582 0.00056 0.00000 0.00540 0.00489 2.10070 A15 1.73707 -0.00151 0.00000 -0.01668 -0.01659 1.72047 A16 2.00271 0.00023 0.00000 0.00758 0.00675 2.00946 A17 1.55255 -0.00248 0.00000 -0.03726 -0.03706 1.51548 A18 1.76995 -0.00010 0.00000 -0.01083 -0.01078 1.75917 A19 1.57719 -0.00242 0.00000 -0.03348 -0.03330 1.54389 A20 1.58945 -0.00242 0.00000 -0.03256 -0.03234 1.55712 A21 1.91038 0.00082 0.00000 0.00107 0.00100 1.91139 A22 2.01155 -0.00028 0.00000 0.00703 0.00575 2.01730 A23 2.09666 0.00101 0.00000 0.00830 0.00783 2.10449 A24 2.09339 0.00088 0.00000 0.01185 0.01128 2.10467 A25 1.91046 0.00082 0.00000 0.00105 0.00099 1.91145 A26 1.57720 -0.00242 0.00000 -0.03344 -0.03326 1.54395 A27 1.58932 -0.00242 0.00000 -0.03255 -0.03233 1.55699 A28 2.09666 0.00101 0.00000 0.00829 0.00782 2.10448 A29 2.09339 0.00088 0.00000 0.01185 0.01129 2.10468 A30 2.01157 -0.00028 0.00000 0.00702 0.00575 2.01731 D1 -0.00016 0.00000 0.00000 0.00007 0.00007 -0.00010 D2 2.96734 0.00022 0.00000 0.00143 0.00145 2.96879 D3 -2.96761 -0.00022 0.00000 -0.00130 -0.00132 -2.96893 D4 -0.00011 0.00000 0.00000 0.00006 0.00006 -0.00005 D5 -0.01048 -0.00125 0.00000 -0.01189 -0.01201 -0.02248 D6 2.71591 0.00337 0.00000 0.06234 0.06254 2.77845 D7 -1.91661 -0.00032 0.00000 0.01049 0.01043 -1.90618 D8 2.95489 -0.00104 0.00000 -0.01062 -0.01071 2.94418 D9 -0.60191 0.00358 0.00000 0.06361 0.06384 -0.53807 D10 1.04875 -0.00011 0.00000 0.01176 0.01172 1.06048 D11 0.60213 -0.00358 0.00000 -0.06369 -0.06391 0.53822 D12 -2.95459 0.00104 0.00000 0.01048 0.01056 -2.94402 D13 -1.04850 0.00011 0.00000 -0.01186 -0.01182 -1.06032 D14 -2.71563 -0.00337 0.00000 -0.06242 -0.06262 -2.77825 D15 0.01083 0.00125 0.00000 0.01174 0.01185 0.02269 D16 1.91692 0.00032 0.00000 -0.01059 -0.01053 1.90639 D17 -3.03623 -0.00017 0.00000 -0.00385 -0.00372 -3.03995 D18 1.23518 0.00021 0.00000 -0.00957 -0.00988 1.22530 D19 -0.90136 0.00009 0.00000 -0.00873 -0.00875 -0.91011 D20 1.09099 -0.00021 0.00000 -0.00014 0.00014 1.09113 D21 -0.92079 0.00017 0.00000 -0.00586 -0.00601 -0.92680 D22 -3.05733 0.00006 0.00000 -0.00502 -0.00489 -3.06221 D23 -0.91710 0.00010 0.00000 0.00093 0.00123 -0.91588 D24 -2.92888 0.00048 0.00000 -0.00479 -0.00493 -2.93381 D25 1.21777 0.00037 0.00000 -0.00394 -0.00380 1.21397 D26 0.90084 -0.00009 0.00000 0.00880 0.00882 0.90966 D27 3.03574 0.00017 0.00000 0.00392 0.00379 3.03953 D28 -1.23566 -0.00021 0.00000 0.00964 0.00994 -1.22572 D29 -1.21832 -0.00036 0.00000 0.00403 0.00389 -1.21442 D30 0.91658 -0.00010 0.00000 -0.00084 -0.00114 0.91544 D31 2.92837 -0.00048 0.00000 0.00488 0.00501 2.93338 D32 3.05683 -0.00006 0.00000 0.00507 0.00494 3.06177 D33 -1.09146 0.00021 0.00000 0.00019 -0.00009 -1.09155 D34 0.92033 -0.00017 0.00000 0.00591 0.00606 0.92640 D35 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D36 -1.78512 0.00199 0.00000 0.03720 0.03728 -1.74784 D37 1.79924 -0.00205 0.00000 -0.03432 -0.03446 1.76478 D38 1.78557 -0.00199 0.00000 -0.03726 -0.03734 1.74823 D39 0.00019 0.00000 0.00000 -0.00005 -0.00005 0.00014 D40 -2.69863 -0.00404 0.00000 -0.07156 -0.07178 -2.77042 D41 -1.79884 0.00205 0.00000 0.03429 0.03443 -1.76440 D42 2.69897 0.00404 0.00000 0.07150 0.07172 2.77069 D43 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.015945 0.000450 NO RMS Force 0.003248 0.000300 NO Maximum Displacement 0.081546 0.001800 NO RMS Displacement 0.023938 0.001200 NO Predicted change in Energy=-2.088114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259663 0.704814 -0.279165 2 1 0 -1.835343 1.226425 -1.060540 3 6 0 -1.260083 -0.704083 -0.279229 4 1 0 -1.836146 -1.225299 -1.060588 5 6 0 -0.417545 1.417937 0.525809 6 1 0 -0.297457 2.499837 0.383319 7 1 0 -0.088752 1.036537 1.502256 8 6 0 -0.418362 -1.417783 0.525633 9 1 0 -0.089389 -1.036747 1.502160 10 1 0 -0.298829 -2.499718 0.382935 11 6 0 1.497288 0.682501 -0.269520 12 1 0 2.008453 1.241294 0.526186 13 1 0 1.309768 1.241287 -1.196144 14 6 0 1.496967 -0.683286 -0.269369 15 1 0 2.007760 -1.242129 0.526542 16 1 0 1.309307 -1.242198 -1.195889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 C 1.408897 2.160610 0.000000 4 H 2.160623 2.451725 1.101834 0.000000 5 C 1.365903 2.136195 2.420935 3.393492 0.000000 6 H 2.141689 2.464021 3.410385 4.281247 1.097831 7 H 2.157437 3.107179 2.752356 3.838940 1.098644 8 C 2.420931 3.393467 1.365893 2.136179 2.835721 9 H 2.752398 3.838976 2.157438 3.107152 2.662033 10 H 3.410367 4.281196 2.141676 2.463990 3.922057 11 C 2.757057 3.468139 3.086390 3.921386 2.200000 12 H 3.408369 4.158447 3.887996 4.835585 2.432420 13 H 2.780400 3.148067 3.351020 3.999900 2.445391 14 C 3.086410 3.921382 2.757146 3.468350 2.951746 15 H 3.887905 4.835497 3.408454 4.158712 3.599730 16 H 3.351245 4.000155 2.780575 3.148407 3.608681 6 7 8 9 10 6 H 0.000000 7 H 1.853868 0.000000 8 C 3.922069 2.661978 0.000000 9 H 3.715175 2.073284 1.098644 0.000000 10 H 4.999555 3.715119 1.097831 1.853865 0.000000 11 C 2.636289 2.404174 2.951809 2.934656 3.711906 12 H 2.630887 2.322263 3.600017 3.246988 4.397640 13 H 2.581051 3.046168 3.608546 3.798411 4.367630 14 C 3.711904 2.934442 2.200000 2.404116 2.636249 15 H 4.397369 3.246490 2.432473 2.322078 2.631066 16 H 4.367884 3.798313 2.445262 3.045985 2.580725 11 12 13 14 15 11 C 0.000000 12 H 1.098494 0.000000 13 H 1.098197 1.858651 0.000000 14 C 1.365787 2.144419 2.144281 0.000000 15 H 2.144411 2.483423 3.101967 1.098494 0.000000 16 H 2.144286 3.101948 2.483485 1.098198 1.858657 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 -1.255248 0.704558 -0.301623 2 1 0 -1.817481 1.226036 -1.092817 3 6 0 -1.255387 -0.704339 -0.301656 4 1 0 -1.817795 -1.225689 -1.092812 5 6 0 -0.427270 1.417869 0.517724 6 1 0 -0.304960 2.499789 0.377295 7 1 0 -0.115276 1.036558 1.499702 8 6 0 -0.427519 -1.417852 0.517611 9 1 0 -0.115498 -1.036726 1.499652 10 1 0 -0.305328 -2.499766 0.377024 11 6 0 1.501131 0.682796 -0.244469 12 1 0 1.998397 1.241710 0.559913 13 1 0 1.329496 1.241523 -1.174202 14 6 0 1.501080 -0.682991 -0.244286 15 1 0 1.998193 -1.241713 0.560324 16 1 0 1.329526 -1.241963 -1.173887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3576578 3.7325748 2.4050208 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 141.7417880043 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) = 0.108595374840 A.U. after 16 cycles Convg = 0.7330D-08 -V/T = 1.0051 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 0.001915643 0.008982008 0.000905466 2 1 -0.000055922 -0.000873034 -0.001121840 3 6 0.001903390 -0.008978998 0.000897353 4 1 -0.000051578 0.000875992 -0.001125236 5 6 -0.015583146 0.005909863 0.004110785 6 1 0.000541460 0.000572894 0.000392132 7 1 0.003201616 -0.000461073 -0.000687005 8 6 -0.015579546 -0.005908939 0.004118501 9 1 0.003202612 0.000461205 -0.000687039 10 1 0.000538328 -0.000574956 0.000394769 11 6 0.014616611 -0.011010838 -0.005626106 12 1 -0.002150330 0.001201809 0.001249568 13 1 -0.002486742 0.001112750 0.000779518 14 6 0.014623842 0.011003220 -0.005627782 15 1 -0.002147377 -0.001200876 0.001247065 16 1 -0.002488861 -0.001111026 0.000779851 ------------------------------------------------------------------- Cartesian Forces: Max 0.015583146 RMS 0.005685151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011733499 RMS 0.002234076 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= -2.86D-03 DEPred=-2.09D-03 R= 1.37D+00 SS= 1.41D+00 RLast= 2.12D-01 DXNew= 5.0454D-01 6.3620D-01 Trust test= 1.37D+00 RLast= 2.12D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00912 0.01494 0.02182 0.02209 0.02550 Eigenvalues --- 0.03094 0.04065 0.04489 0.04999 0.05365 Eigenvalues --- 0.05496 0.06784 0.06888 0.07253 0.07923 Eigenvalues --- 0.08219 0.08610 0.08666 0.08831 0.09659 Eigenvalues --- 0.11049 0.15691 0.15928 0.19657 0.20033 Eigenvalues --- 0.20704 0.33471 0.33479 0.33598 0.33623 Eigenvalues --- 0.33658 0.33696 0.33722 0.33766 0.33806 Eigenvalues --- 0.33998 0.38696 0.44706 0.47127 0.58464 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=-1.08194234D-03 EMin= 9.12394552D-03 Quartic linear search produced a step of 0.62451. Iteration 1 RMS(Cart)= 0.02694857 RMS(Int)= 0.00080691 Iteration 2 RMS(Cart)= 0.00049342 RMS(Int)= 0.00064947 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00064947 Iteration 1 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 0.00041 -0.00001 0.00199 0.00198 2.08414 R2 2.66243 0.00892 0.00963 0.02422 0.03400 2.69643 R3 2.58118 -0.00059 -0.02083 0.00875 -0.01200 2.56919 R4 2.08216 0.00041 -0.00001 0.00198 0.00197 2.08414 R5 2.58116 -0.00058 -0.02086 0.00881 -0.01196 2.56920 R6 2.07460 0.00057 -0.00125 0.00345 0.00220 2.07680 R7 2.07614 0.00051 -0.00250 0.00387 0.00137 2.07750 R8 4.15740 0.01173 0.00000 0.00000 0.00000 4.15740 R9 2.07614 0.00051 -0.00250 0.00387 0.00137 2.07751 R10 2.07460 0.00057 -0.00124 0.00345 0.00221 2.07681 R11 4.15740 0.01173 0.00000 0.00000 0.00000 4.15740 R12 2.07585 0.00052 -0.00203 0.00364 0.00160 2.07746 R13 2.07529 0.00033 -0.00170 0.00257 0.00087 2.07616 R14 2.58096 -0.00348 -0.01637 -0.00042 -0.01693 2.56403 R15 2.07585 0.00052 -0.00203 0.00364 0.00160 2.07746 R16 2.07529 0.00033 -0.00170 0.00256 0.00087 2.07616 A1 2.06373 -0.00152 -0.00037 -0.01676 -0.01699 2.04674 A2 2.08621 0.00074 0.00033 0.00603 0.00646 2.09267 A3 2.12034 0.00079 0.00016 0.00942 0.00935 2.12969 A4 2.06375 -0.00153 -0.00036 -0.01679 -0.01702 2.04673 A5 2.12035 0.00079 0.00013 0.00944 0.00934 2.12969 A6 2.08619 0.00075 0.00035 0.00604 0.00649 2.09269 A7 2.10071 0.00071 0.00307 0.00705 0.00933 2.11004 A8 2.12592 0.00045 0.00736 0.00974 0.01494 2.14086 A9 1.72039 -0.00139 -0.01036 -0.00838 -0.01837 1.70202 A10 2.00947 -0.00040 0.00420 -0.00755 -0.00468 2.00478 A11 1.75922 0.00061 -0.00677 0.00505 -0.00165 1.75757 A12 1.51554 -0.00155 -0.02316 -0.02551 -0.04819 1.46736 A13 2.12594 0.00044 0.00734 0.00974 0.01493 2.14087 A14 2.10070 0.00071 0.00305 0.00706 0.00933 2.11003 A15 1.72047 -0.00139 -0.01036 -0.00840 -0.01839 1.70208 A16 2.00946 -0.00040 0.00422 -0.00757 -0.00468 2.00479 A17 1.51548 -0.00155 -0.02315 -0.02551 -0.04818 1.46731 A18 1.75917 0.00061 -0.00673 0.00506 -0.00160 1.75757 A19 1.54389 -0.00165 -0.02079 -0.01962 -0.04004 1.50385 A20 1.55712 -0.00171 -0.02020 -0.02199 -0.04176 1.51535 A21 1.91139 0.00095 0.00063 0.00962 0.01014 1.92153 A22 2.01730 -0.00049 0.00359 -0.00260 -0.00162 2.01569 A23 2.10449 0.00096 0.00489 0.00772 0.01191 2.11640 A24 2.10467 0.00032 0.00705 0.00555 0.01166 2.11633 A25 1.91145 0.00095 0.00062 0.00960 0.01012 1.92157 A26 1.54395 -0.00165 -0.02077 -0.01961 -0.04000 1.50395 A27 1.55699 -0.00171 -0.02019 -0.02198 -0.04175 1.51523 A28 2.10448 0.00096 0.00488 0.00772 0.01190 2.11638 A29 2.10468 0.00031 0.00705 0.00555 0.01166 2.11634 A30 2.01731 -0.00049 0.00359 -0.00260 -0.00162 2.01569 D1 -0.00010 0.00000 0.00004 0.00004 0.00008 -0.00002 D2 2.96879 0.00013 0.00091 -0.00810 -0.00706 2.96173 D3 -2.96893 -0.00013 -0.00082 0.00814 0.00719 -2.96175 D4 -0.00005 0.00000 0.00004 0.00001 0.00005 0.00000 D5 -0.02248 -0.00038 -0.00750 0.00281 -0.00483 -0.02731 D6 2.77845 0.00220 0.03906 0.03373 0.07314 2.85159 D7 -1.90618 -0.00044 0.00651 -0.00019 0.00626 -1.89992 D8 2.94418 -0.00046 -0.00669 -0.00760 -0.01437 2.92981 D9 -0.53807 0.00212 0.03987 0.02333 0.06359 -0.47448 D10 1.06048 -0.00053 0.00732 -0.01059 -0.00328 1.05720 D11 0.53822 -0.00212 -0.03991 -0.02336 -0.06368 0.47454 D12 -2.94402 0.00046 0.00660 0.00757 0.01425 -2.92977 D13 -1.06032 0.00053 -0.00738 0.01057 0.00320 -1.05712 D14 -2.77825 -0.00220 -0.03911 -0.03380 -0.07325 -2.85151 D15 0.02269 0.00037 0.00740 -0.00287 0.00467 0.02736 D16 1.90639 0.00044 -0.00658 0.00014 -0.00638 1.90001 D17 -3.03995 0.00002 -0.00232 0.00840 0.00638 -3.03357 D18 1.22530 0.00040 -0.00617 0.00965 0.00269 1.22799 D19 -0.91011 0.00057 -0.00546 0.01068 0.00509 -0.90502 D20 1.09113 -0.00047 0.00009 0.00211 0.00287 1.09399 D21 -0.92680 -0.00009 -0.00376 0.00336 -0.00083 -0.92763 D22 -3.06221 0.00008 -0.00305 0.00438 0.00158 -3.06063 D23 -0.91588 0.00021 0.00077 0.01437 0.01594 -0.89993 D24 -2.93381 0.00059 -0.00308 0.01562 0.01225 -2.92155 D25 1.21397 0.00076 -0.00237 0.01664 0.01466 1.22862 D26 0.90966 -0.00057 0.00551 -0.01066 -0.00503 0.90463 D27 3.03953 -0.00002 0.00237 -0.00838 -0.00632 3.03321 D28 -1.22572 -0.00040 0.00621 -0.00963 -0.00263 -1.22835 D29 -1.21442 -0.00076 0.00243 -0.01663 -0.01458 -1.22900 D30 0.91544 -0.00021 -0.00071 -0.01435 -0.01587 0.89957 D31 2.93338 -0.00059 0.00313 -0.01560 -0.01218 2.92120 D32 3.06177 -0.00008 0.00309 -0.00435 -0.00152 3.06026 D33 -1.09155 0.00047 -0.00006 -0.00207 -0.00280 -1.09435 D34 0.92640 0.00009 0.00379 -0.00333 0.00089 0.92728 D35 0.00025 0.00000 -0.00001 -0.00002 -0.00003 0.00022 D36 -1.74784 0.00099 0.02328 0.01455 0.03791 -1.70994 D37 1.76478 -0.00136 -0.02152 -0.01852 -0.04024 1.72455 D38 1.74823 -0.00099 -0.02332 -0.01459 -0.03799 1.71024 D39 0.00014 0.00000 -0.00003 -0.00003 -0.00006 0.00008 D40 -2.77042 -0.00235 -0.04483 -0.03310 -0.07820 -2.84862 D41 -1.76440 0.00136 0.02150 0.01848 0.04018 -1.72423 D42 2.77069 0.00235 0.04479 0.03304 0.07811 2.84880 D43 0.00013 0.00000 -0.00001 -0.00002 -0.00003 0.00010 Item Value Threshold Converged? Maximum Force 0.008447 0.000450 NO RMS Force 0.001378 0.000300 NO Maximum Displacement 0.091590 0.001800 NO RMS Displacement 0.026944 0.001200 NO Predicted change in Energy=-1.259333D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.244473 0.713804 -0.277092 2 1 0 -1.813028 1.219325 -1.075549 3 6 0 -1.244880 -0.713086 -0.277174 4 1 0 -1.813741 -1.218187 -1.075679 5 6 0 -0.418387 1.434425 0.527071 6 1 0 -0.287254 2.515315 0.377834 7 1 0 -0.040284 1.050859 1.485468 8 6 0 -0.419199 -1.434270 0.526914 9 1 0 -0.040921 -1.051048 1.485381 10 1 0 -0.288662 -2.515215 0.377528 11 6 0 1.488608 0.678013 -0.267418 12 1 0 1.967024 1.248467 0.541441 13 1 0 1.264489 1.248044 -1.179494 14 6 0 1.488294 -0.678814 -0.267289 15 1 0 1.966384 -1.249317 0.541730 16 1 0 1.264005 -1.248926 -1.179272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102878 0.000000 3 C 1.426891 2.166659 0.000000 4 H 2.166656 2.437513 1.102878 0.000000 5 C 1.359555 2.135341 2.437561 3.398848 0.000000 6 H 2.142577 2.473842 3.430547 4.287412 1.098995 7 H 2.161086 3.119264 2.769379 3.853984 1.099368 8 C 2.437565 3.398855 1.359563 2.135356 2.868694 9 H 2.769396 3.854001 2.161096 3.119272 2.690430 10 H 3.430549 4.287413 2.142581 2.473854 3.954598 11 C 2.733332 3.441931 3.067117 3.892861 2.200000 12 H 3.357019 4.111484 3.851512 4.795169 2.392691 13 H 2.719308 3.079406 3.310158 3.945703 2.403991 14 C 3.067165 3.892936 2.733407 3.442072 2.955033 15 H 3.851483 4.795179 3.357136 4.111731 3.590239 16 H 3.310392 3.946030 2.719450 3.079642 3.597557 6 7 8 9 10 6 H 0.000000 7 H 1.852694 0.000000 8 C 3.954599 2.690403 0.000000 9 H 3.742497 2.101908 1.099369 0.000000 10 H 5.030530 3.742473 1.098999 1.852700 0.000000 11 C 2.635472 2.355660 2.955068 2.898520 3.710977 12 H 2.591031 2.226998 3.590452 3.195409 4.390932 13 H 2.537549 2.973775 3.597421 3.753862 4.358751 14 C 3.710959 2.898358 2.200000 2.355613 2.635476 15 H 4.390694 3.195023 2.392788 2.226896 2.591273 16 H 4.358955 3.753800 2.403871 2.973611 2.537300 11 12 13 14 15 11 C 0.000000 12 H 1.099342 0.000000 13 H 1.098656 1.858809 0.000000 14 C 1.356828 2.144210 2.143592 0.000000 15 H 2.144200 2.497783 3.113210 1.099343 0.000000 16 H 2.143599 3.113207 2.496969 1.098657 1.858813 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 1.243050 -0.713447 -0.293482 2 1 0 1.802455 -1.218787 -1.098490 3 6 0 1.243049 0.713443 -0.293530 4 1 0 1.802472 1.218726 -1.098561 5 6 0 0.426546 -1.434323 0.520182 6 1 0 0.294000 -2.515247 0.372446 7 1 0 0.059468 -1.050888 1.482908 8 6 0 0.426537 1.434371 0.520095 9 1 0 0.059505 1.051019 1.482872 10 1 0 0.293970 2.515283 0.372262 11 6 0 -1.489746 -0.678437 -0.252128 12 1 0 -1.958591 -1.249046 0.562207 13 1 0 -1.276052 -1.248381 -1.166756 14 6 0 -1.489818 0.678391 -0.251965 15 1 0 -1.958661 1.248737 0.562557 16 1 0 -1.276277 1.248588 -1.166471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3039660 3.7993934 2.4136117 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 141.9218157946 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) = 0.107559351151 A.U. after 15 cycles Convg = 0.8893D-08 -V/T = 1.0050 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 0.000413810 -0.003389887 0.000489866 2 1 0.000041369 -0.000934354 0.000082052 3 6 0.000421368 0.003384886 0.000496301 4 1 0.000044223 0.000933686 0.000082159 5 6 -0.018332652 0.006342568 0.006166556 6 1 -0.000910995 0.000023269 0.000684741 7 1 0.000066017 -0.000359057 0.000077601 8 6 -0.018344067 -0.006330208 0.006159875 9 1 0.000065632 0.000359130 0.000076284 10 1 -0.000911335 -0.000020628 0.000685755 11 6 0.018759929 -0.007387081 -0.007450621 12 1 0.000213369 0.000257393 0.000033204 13 1 -0.000252708 0.000289090 -0.000082923 14 6 0.018766035 0.007377568 -0.007449748 15 1 0.000213759 -0.000258108 0.000031779 16 1 -0.000253756 -0.000288268 -0.000082882 ------------------------------------------------------------------- Cartesian Forces: Max 0.018766035 RMS 0.006092905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021023671 RMS 0.003247029 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.04D-03 DEPred=-1.26D-03 R= 8.23D-01 SS= 1.41D+00 RLast= 2.35D-01 DXNew= 8.4853D-01 7.0510D-01 Trust test= 8.23D-01 RLast= 2.35D-01 DXMaxT set to 7.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.01485 0.02212 0.02244 0.02555 Eigenvalues --- 0.03307 0.04062 0.04319 0.04849 0.05413 Eigenvalues --- 0.05573 0.06650 0.06889 0.07004 0.08039 Eigenvalues --- 0.08280 0.08634 0.08779 0.08863 0.09521 Eigenvalues --- 0.10966 0.15673 0.15835 0.19664 0.20016 Eigenvalues --- 0.20734 0.33479 0.33509 0.33598 0.33624 Eigenvalues --- 0.33658 0.33696 0.33722 0.33783 0.33806 Eigenvalues --- 0.33967 0.42081 0.44798 0.47329 0.56901 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=-1.63082002D-04 EMin= 9.21184220D-03 Quartic linear search produced a step of -0.07284. Iteration 1 RMS(Cart)= 0.00787582 RMS(Int)= 0.00005275 Iteration 2 RMS(Cart)= 0.00004487 RMS(Int)= 0.00003184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003184 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08414 -0.00051 -0.00014 -0.00119 -0.00133 2.08281 R2 2.69643 -0.00438 -0.00248 -0.00788 -0.01037 2.68606 R3 2.56919 -0.00065 0.00087 -0.00355 -0.00268 2.56650 R4 2.08414 -0.00051 -0.00014 -0.00119 -0.00133 2.08280 R5 2.56920 -0.00066 0.00087 -0.00357 -0.00270 2.56650 R6 2.07680 -0.00018 -0.00016 -0.00020 -0.00036 2.07644 R7 2.07750 0.00022 -0.00010 0.00082 0.00072 2.07823 R8 4.15740 0.02102 0.00000 0.00000 0.00000 4.15740 R9 2.07751 0.00021 -0.00010 0.00082 0.00072 2.07823 R10 2.07681 -0.00018 -0.00016 -0.00021 -0.00037 2.07644 R11 4.15740 0.02102 0.00000 0.00000 0.00000 4.15740 R12 2.07746 0.00025 -0.00012 0.00094 0.00082 2.07828 R13 2.07616 0.00027 -0.00006 0.00090 0.00083 2.07699 R14 2.56403 -0.00077 0.00123 -0.00061 0.00063 2.56466 R15 2.07746 0.00025 -0.00012 0.00094 0.00082 2.07828 R16 2.07616 0.00027 -0.00006 0.00089 0.00083 2.07699 A1 2.04674 -0.00104 0.00124 -0.00423 -0.00300 2.04374 A2 2.09267 0.00042 -0.00047 0.00796 0.00748 2.10016 A3 2.12969 0.00076 -0.00068 -0.00293 -0.00361 2.12608 A4 2.04673 -0.00104 0.00124 -0.00422 -0.00300 2.04374 A5 2.12969 0.00076 -0.00068 -0.00293 -0.00361 2.12607 A6 2.09269 0.00042 -0.00047 0.00795 0.00747 2.10016 A7 2.11004 0.00010 -0.00068 0.00192 0.00125 2.11129 A8 2.14086 -0.00041 -0.00109 -0.00142 -0.00241 2.13846 A9 1.70202 0.00114 0.00134 -0.00060 0.00070 1.70272 A10 2.00478 0.00008 0.00034 -0.00102 -0.00062 2.00417 A11 1.75757 -0.00037 0.00012 0.00857 0.00868 1.76625 A12 1.46736 0.00002 0.00351 -0.00627 -0.00278 1.46457 A13 2.14087 -0.00040 -0.00109 -0.00143 -0.00241 2.13846 A14 2.11003 0.00010 -0.00068 0.00192 0.00125 2.11128 A15 1.70208 0.00115 0.00134 -0.00061 0.00069 1.70277 A16 2.00479 0.00008 0.00034 -0.00101 -0.00062 2.00417 A17 1.46731 0.00002 0.00351 -0.00626 -0.00278 1.46453 A18 1.75757 -0.00037 0.00012 0.00857 0.00868 1.76626 A19 1.50385 0.00094 0.00292 -0.00228 0.00062 1.50447 A20 1.51535 0.00063 0.00304 -0.00639 -0.00337 1.51199 A21 1.92153 -0.00198 -0.00074 -0.00305 -0.00378 1.91775 A22 2.01569 -0.00012 0.00012 -0.00127 -0.00102 2.01466 A23 2.11640 0.00034 -0.00087 0.00243 0.00159 2.11799 A24 2.11633 -0.00008 -0.00085 0.00203 0.00121 2.11754 A25 1.92157 -0.00198 -0.00074 -0.00305 -0.00379 1.91778 A26 1.50395 0.00094 0.00291 -0.00229 0.00061 1.50456 A27 1.51523 0.00063 0.00304 -0.00638 -0.00335 1.51188 A28 2.11638 0.00034 -0.00087 0.00244 0.00159 2.11797 A29 2.11634 -0.00008 -0.00085 0.00203 0.00121 2.11755 A30 2.01569 -0.00012 0.00012 -0.00127 -0.00103 2.01466 D1 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 D2 2.96173 0.00093 0.00051 0.00587 0.00636 2.96808 D3 -2.96175 -0.00093 -0.00052 -0.00584 -0.00633 -2.96808 D4 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D5 -0.02731 0.00079 0.00035 0.01169 0.01204 -0.01527 D6 2.85159 -0.00027 -0.00533 0.00911 0.00377 2.85535 D7 -1.89992 0.00044 -0.00046 0.00110 0.00064 -1.89928 D8 2.92981 0.00159 0.00105 0.01645 0.01750 2.94730 D9 -0.47448 0.00054 -0.00463 0.01387 0.00922 -0.46526 D10 1.05720 0.00125 0.00024 0.00586 0.00610 1.06329 D11 0.47454 -0.00054 0.00464 -0.01390 -0.00924 0.46530 D12 -2.92977 -0.00159 -0.00104 -0.01647 -0.01751 -2.94729 D13 -1.05712 -0.00125 -0.00023 -0.00589 -0.00611 -1.06324 D14 -2.85151 0.00027 0.00534 -0.00916 -0.00380 -2.85531 D15 0.02736 -0.00079 -0.00034 -0.01173 -0.01207 0.01529 D16 1.90001 -0.00044 0.00046 -0.00115 -0.00067 1.89934 D17 -3.03357 0.00020 -0.00046 -0.00637 -0.00684 -3.04042 D18 1.22799 0.00047 -0.00020 -0.00595 -0.00609 1.22190 D19 -0.90502 0.00063 -0.00037 -0.00509 -0.00546 -0.91047 D20 1.09399 -0.00016 -0.00021 -0.01063 -0.01088 1.08311 D21 -0.92763 0.00011 0.00006 -0.01022 -0.01014 -0.93776 D22 -3.06063 0.00027 -0.00011 -0.00936 -0.00950 -3.07013 D23 -0.89993 -0.00025 -0.00116 -0.00835 -0.00955 -0.90948 D24 -2.92155 0.00002 -0.00089 -0.00793 -0.00880 -2.93036 D25 1.22862 0.00018 -0.00107 -0.00707 -0.00817 1.22046 D26 0.90463 -0.00063 0.00037 0.00517 0.00553 0.91016 D27 3.03321 -0.00020 0.00046 0.00644 0.00691 3.04012 D28 -1.22835 -0.00047 0.00019 0.00602 0.00616 -1.22218 D29 -1.22900 -0.00018 0.00106 0.00715 0.00824 -1.22077 D30 0.89957 0.00025 0.00116 0.00842 0.00963 0.90920 D31 2.92120 -0.00002 0.00089 0.00801 0.00887 2.93008 D32 3.06026 -0.00027 0.00011 0.00944 0.00957 3.06983 D33 -1.09435 0.00016 0.00020 0.01071 0.01096 -1.08339 D34 0.92728 -0.00011 -0.00006 0.01029 0.01021 0.93749 D35 0.00022 0.00000 0.00000 -0.00004 -0.00004 0.00018 D36 -1.70994 -0.00001 -0.00276 0.00375 0.00099 -1.70894 D37 1.72455 -0.00057 0.00293 -0.00917 -0.00624 1.71831 D38 1.71024 0.00001 0.00277 -0.00382 -0.00105 1.70919 D39 0.00008 0.00000 0.00000 -0.00003 -0.00002 0.00006 D40 -2.84862 -0.00055 0.00570 -0.01296 -0.00725 -2.85587 D41 -1.72423 0.00057 -0.00293 0.00911 0.00618 -1.71805 D42 2.84880 0.00055 -0.00569 0.01290 0.00721 2.85601 D43 0.00010 0.00000 0.00000 -0.00003 -0.00002 0.00008 Item Value Threshold Converged? Maximum Force 0.005266 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.031656 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-8.812109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241474 0.711053 -0.281359 2 1 0 -1.812289 1.213303 -1.079296 3 6 0 -1.241874 -0.710349 -0.281433 4 1 0 -1.812970 -1.212195 -1.079420 5 6 0 -0.417760 1.426767 0.527208 6 1 0 -0.294942 2.510359 0.392624 7 1 0 -0.039051 1.034141 1.482131 8 6 0 -0.418566 -1.426602 0.527065 9 1 0 -0.039673 -1.034297 1.482046 10 1 0 -0.296346 -2.510247 0.392358 11 6 0 1.491540 0.678178 -0.269154 12 1 0 1.969190 1.250330 0.539550 13 1 0 1.261477 1.249593 -1.179412 14 6 0 1.491215 -0.678983 -0.269052 15 1 0 1.968546 -1.251228 0.539775 16 1 0 1.260950 -1.250433 -1.179236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102173 0.000000 3 C 1.421402 2.159258 0.000000 4 H 2.159257 2.425498 1.102172 0.000000 5 C 1.358136 2.138021 2.429059 3.389983 0.000000 6 H 2.141886 2.480170 3.424031 4.281207 1.098804 7 H 2.158728 3.120477 2.756843 3.841140 1.099751 8 C 2.429053 3.389979 1.358133 2.138019 2.853369 9 H 2.756841 3.841138 2.158723 3.120470 2.666739 10 H 3.424024 4.281200 2.141880 2.480165 3.941193 11 C 2.733238 3.443540 3.065894 3.892277 2.200000 12 H 3.357540 4.113589 3.850870 4.794770 2.393493 13 H 2.713169 3.075610 3.303710 3.939876 2.400787 14 C 3.065932 3.892349 2.733297 3.443639 2.951677 15 H 3.850849 4.794790 3.357637 4.113779 3.586958 16 H 3.303897 3.940149 2.713276 3.075777 3.591297 6 7 8 9 10 6 H 0.000000 7 H 1.852492 0.000000 8 C 3.941195 2.666728 0.000000 9 H 3.717067 2.068438 1.099751 0.000000 10 H 5.020606 3.717054 1.098804 1.852493 0.000000 11 C 2.643171 2.352958 2.951706 2.888578 3.714860 12 H 2.595294 2.228952 3.587130 3.184863 4.392750 13 H 2.546226 2.970118 3.591188 3.740656 4.362759 14 C 3.714845 2.888450 2.200000 2.352915 2.643174 15 H 4.392558 3.184555 2.393579 2.228874 2.595496 16 H 4.362923 3.740609 2.400682 2.969976 2.546019 11 12 13 14 15 11 C 0.000000 12 H 1.099777 0.000000 13 H 1.099097 1.858948 0.000000 14 C 1.357161 2.145820 2.144980 0.000000 15 H 2.145811 2.501557 3.116032 1.099777 0.000000 16 H 2.144985 3.116030 2.500026 1.099097 1.858949 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 1.241543 -0.710718 -0.295977 2 1 0 1.803515 -1.212794 -1.100274 3 6 0 1.241561 0.710684 -0.296015 4 1 0 1.803544 1.212704 -1.100337 5 6 0 0.427133 -1.426673 0.521749 6 1 0 0.303105 -2.510295 0.388519 7 1 0 0.059043 -1.034173 1.480867 8 6 0 0.427172 1.426696 0.521678 9 1 0 0.059110 1.034264 1.480834 10 1 0 0.303160 2.510311 0.388380 11 6 0 -1.491171 -0.678577 -0.253146 12 1 0 -1.959575 -1.250878 0.560843 13 1 0 -1.271169 -1.249907 -1.165942 14 6 0 -1.491209 0.678584 -0.253009 15 1 0 -1.959600 1.250680 0.561132 16 1 0 -1.271311 1.250119 -1.165701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3278183 3.7957737 2.4219479 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 142.0226669148 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) = 0.107480430981 A.U. after 10 cycles Convg = 0.4850D-08 -V/T = 1.0050 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 -0.000875227 0.000834057 -0.000522025 2 1 0.000002502 0.000104605 -0.000104809 3 6 -0.000876268 -0.000830212 -0.000523734 4 1 0.000002558 -0.000104777 -0.000105779 5 6 -0.017540488 0.008499200 0.007726041 6 1 -0.000442661 0.000047119 0.000384357 7 1 0.000094381 0.000100878 0.000118361 8 6 -0.017545133 -0.008493341 0.007727933 9 1 0.000094617 -0.000100814 0.000119025 10 1 -0.000442192 -0.000047249 0.000384928 11 6 0.018452393 -0.007417060 -0.007404690 12 1 0.000233069 -0.000054312 -0.000233038 13 1 0.000075596 -0.000003083 0.000036087 14 6 0.018458511 0.007407925 -0.007404716 15 1 0.000233259 0.000053502 -0.000233658 16 1 0.000075083 0.000003563 0.000035717 ------------------------------------------------------------------- Cartesian Forces: Max 0.018458511 RMS 0.006097384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021384477 RMS 0.003244600 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.89D-05 DEPred=-8.81D-05 R= 8.96D-01 SS= 1.41D+00 RLast= 5.75D-02 DXNew= 1.1858D+00 1.7246D-01 Trust test= 8.96D-01 RLast= 5.75D-02 DXMaxT set to 7.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00917 0.01500 0.02211 0.02225 0.02557 Eigenvalues --- 0.03462 0.04054 0.04314 0.04851 0.05087 Eigenvalues --- 0.05406 0.06438 0.06649 0.06902 0.08035 Eigenvalues --- 0.08276 0.08415 0.08783 0.08848 0.09527 Eigenvalues --- 0.10966 0.15689 0.15913 0.19624 0.20006 Eigenvalues --- 0.20889 0.33479 0.33509 0.33598 0.33619 Eigenvalues --- 0.33658 0.33696 0.33722 0.33766 0.33806 Eigenvalues --- 0.34034 0.44356 0.44757 0.47142 0.72610 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: 4 3 RFO step: Lambda=-4.35354767D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.90134 0.09866 Iteration 1 RMS(Cart)= 0.00209412 RMS(Int)= 0.00000475 Iteration 2 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08281 0.00012 0.00013 -0.00005 0.00008 2.08288 R2 2.68606 0.00268 0.00102 0.00079 0.00181 2.68787 R3 2.56650 0.00182 0.00026 0.00114 0.00140 2.56790 R4 2.08280 0.00012 0.00013 -0.00005 0.00008 2.08288 R5 2.56650 0.00183 0.00027 0.00114 0.00140 2.56790 R6 2.07644 -0.00005 0.00004 -0.00034 -0.00030 2.07613 R7 2.07823 0.00010 -0.00007 0.00027 0.00019 2.07842 R8 4.15740 0.02138 0.00000 0.00000 0.00000 4.15740 R9 2.07823 0.00010 -0.00007 0.00027 0.00020 2.07842 R10 2.07644 -0.00005 0.00004 -0.00034 -0.00030 2.07613 R11 4.15740 0.02138 0.00000 0.00000 0.00000 4.15740 R12 2.07828 -0.00010 -0.00008 -0.00021 -0.00029 2.07799 R13 2.07699 -0.00005 -0.00008 -0.00003 -0.00012 2.07688 R14 2.56466 -0.00057 -0.00006 0.00010 0.00004 2.56470 R15 2.07828 -0.00010 -0.00008 -0.00021 -0.00029 2.07799 R16 2.07699 -0.00005 -0.00008 -0.00003 -0.00012 2.07688 A1 2.04374 -0.00025 0.00030 -0.00091 -0.00061 2.04312 A2 2.10016 -0.00044 -0.00074 0.00033 -0.00041 2.09975 A3 2.12608 0.00075 0.00036 0.00062 0.00098 2.12706 A4 2.04374 -0.00025 0.00030 -0.00091 -0.00061 2.04312 A5 2.12607 0.00075 0.00036 0.00063 0.00098 2.12706 A6 2.10016 -0.00044 -0.00074 0.00032 -0.00041 2.09975 A7 2.11129 0.00022 -0.00012 0.00033 0.00020 2.11149 A8 2.13846 -0.00023 0.00024 -0.00052 -0.00029 2.13817 A9 1.70272 0.00018 -0.00007 0.00040 0.00033 1.70305 A10 2.00417 -0.00009 0.00006 -0.00137 -0.00131 2.00286 A11 1.76625 0.00003 -0.00086 0.00691 0.00606 1.77231 A12 1.46457 0.00013 0.00027 -0.00142 -0.00115 1.46343 A13 2.13846 -0.00023 0.00024 -0.00052 -0.00029 2.13817 A14 2.11128 0.00022 -0.00012 0.00034 0.00020 2.11149 A15 1.70277 0.00018 -0.00007 0.00039 0.00032 1.70309 A16 2.00417 -0.00009 0.00006 -0.00137 -0.00131 2.00286 A17 1.46453 0.00013 0.00027 -0.00141 -0.00114 1.46339 A18 1.76626 0.00003 -0.00086 0.00691 0.00605 1.77231 A19 1.50447 0.00049 -0.00006 0.00228 0.00222 1.50669 A20 1.51199 0.00031 0.00033 -0.00114 -0.00080 1.51118 A21 1.91775 -0.00078 0.00037 0.00059 0.00097 1.91871 A22 2.01466 -0.00002 0.00010 -0.00076 -0.00065 2.01401 A23 2.11799 0.00029 -0.00016 0.00047 0.00030 2.11829 A24 2.11754 -0.00027 -0.00012 -0.00023 -0.00035 2.11719 A25 1.91778 -0.00078 0.00037 0.00058 0.00096 1.91874 A26 1.50456 0.00049 -0.00006 0.00227 0.00220 1.50676 A27 1.51188 0.00031 0.00033 -0.00112 -0.00079 1.51109 A28 2.11797 0.00029 -0.00016 0.00047 0.00031 2.11828 A29 2.11755 -0.00027 -0.00012 -0.00023 -0.00035 2.11720 A30 2.01466 -0.00002 0.00010 -0.00076 -0.00065 2.01401 D1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D2 2.96808 0.00032 -0.00063 0.00029 -0.00033 2.96775 D3 -2.96808 -0.00032 0.00062 -0.00028 0.00034 -2.96774 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.01527 0.00036 -0.00119 0.00721 0.00602 -0.00925 D6 2.85535 -0.00011 -0.00037 -0.00006 -0.00043 2.85492 D7 -1.89928 0.00012 -0.00006 -0.00156 -0.00162 -1.90090 D8 2.94730 0.00071 -0.00173 0.00739 0.00566 2.95296 D9 -0.46526 0.00024 -0.00091 0.00012 -0.00079 -0.46605 D10 1.06329 0.00048 -0.00060 -0.00138 -0.00198 1.06131 D11 0.46530 -0.00024 0.00091 -0.00013 0.00078 0.46608 D12 -2.94729 -0.00071 0.00173 -0.00740 -0.00567 -2.95295 D13 -1.06324 -0.00048 0.00060 0.00136 0.00197 -1.06127 D14 -2.85531 0.00011 0.00037 0.00004 0.00041 -2.85490 D15 0.01529 -0.00036 0.00119 -0.00722 -0.00603 0.00926 D16 1.89934 -0.00012 0.00007 0.00153 0.00160 1.90094 D17 -3.04042 0.00023 0.00068 -0.00023 0.00045 -3.03997 D18 1.22190 0.00033 0.00060 0.00064 0.00124 1.22313 D19 -0.91047 0.00062 0.00054 0.00123 0.00177 -0.90870 D20 1.08311 -0.00007 0.00107 -0.00273 -0.00166 1.08145 D21 -0.93776 0.00003 0.00100 -0.00186 -0.00087 -0.93863 D22 -3.07013 0.00032 0.00094 -0.00126 -0.00033 -3.07046 D23 -0.90948 0.00000 0.00094 -0.00090 0.00004 -0.90944 D24 -2.93036 0.00009 0.00087 -0.00003 0.00083 -2.92952 D25 1.22046 0.00039 0.00081 0.00056 0.00137 1.22183 D26 0.91016 -0.00062 -0.00055 -0.00117 -0.00172 0.90844 D27 3.04012 -0.00023 -0.00068 0.00029 -0.00039 3.03973 D28 -1.22218 -0.00033 -0.00061 -0.00058 -0.00119 -1.22337 D29 -1.22077 -0.00039 -0.00081 -0.00050 -0.00132 -1.22208 D30 0.90920 0.00000 -0.00095 0.00096 0.00001 0.90921 D31 2.93008 -0.00009 -0.00088 0.00009 -0.00078 2.92929 D32 3.06983 -0.00032 -0.00094 0.00133 0.00038 3.07021 D33 -1.08339 0.00007 -0.00108 0.00279 0.00171 -1.08168 D34 0.93749 -0.00003 -0.00101 0.00192 0.00092 0.93840 D35 0.00018 0.00000 0.00000 -0.00003 -0.00003 0.00015 D36 -1.70894 -0.00024 -0.00010 -0.00348 -0.00358 -1.71252 D37 1.71831 -0.00026 0.00062 -0.00116 -0.00054 1.71777 D38 1.70919 0.00023 0.00010 0.00343 0.00353 1.71272 D39 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00005 D40 -2.85587 -0.00002 0.00072 0.00231 0.00302 -2.85285 D41 -1.71805 0.00025 -0.00061 0.00110 0.00049 -1.71756 D42 2.85601 0.00002 -0.00071 -0.00234 -0.00305 2.85296 D43 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000330 0.000300 NO Maximum Displacement 0.008144 0.001800 NO RMS Displacement 0.002093 0.001200 NO Predicted change in Energy=-1.456166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241709 0.711529 -0.281620 2 1 0 -1.813243 1.213190 -1.079468 3 6 0 -1.242105 -0.710829 -0.281686 4 1 0 -1.813914 -1.212097 -1.079585 5 6 0 -0.417252 1.428771 0.526081 6 1 0 -0.299251 2.513065 0.394179 7 1 0 -0.038032 1.037048 1.481290 8 6 0 -0.418054 -1.428602 0.525954 9 1 0 -0.038645 -1.037185 1.481213 10 1 0 -0.300649 -2.512948 0.393946 11 6 0 1.492095 0.678187 -0.268284 12 1 0 1.971740 1.250530 0.538896 13 1 0 1.262348 1.249259 -1.178763 14 6 0 1.491763 -0.678995 -0.268203 15 1 0 1.971092 -1.251466 0.539073 16 1 0 1.261791 -1.250069 -1.178624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102215 0.000000 3 C 1.422359 2.159746 0.000000 4 H 2.159747 2.425287 1.102215 0.000000 5 C 1.358877 2.138471 2.431206 3.391609 0.000000 6 H 2.142536 2.480622 3.426261 4.282875 1.098643 7 H 2.159317 3.120879 2.759158 3.843240 1.099854 8 C 2.431202 3.391607 1.358875 2.138470 2.857374 9 H 2.759156 3.843238 2.159314 3.120875 2.671434 10 H 3.426257 4.282872 2.142534 2.480620 3.945657 11 C 2.734039 3.445215 3.066822 3.893723 2.200000 12 H 3.360062 4.116624 3.853451 4.797414 2.395666 13 H 2.713728 3.077405 3.304388 3.941002 2.399953 14 C 3.066856 3.893787 2.734087 3.445292 2.952610 15 H 3.853437 4.797437 3.360145 4.116779 3.589990 16 H 3.304542 3.941232 2.713812 3.077533 3.591851 6 7 8 9 10 6 H 0.000000 7 H 1.851667 0.000000 8 C 3.945659 2.671426 0.000000 9 H 3.722074 2.074233 1.099854 0.000000 10 H 5.026014 3.722064 1.098643 1.851668 0.000000 11 C 2.648501 2.351825 2.952634 2.889014 3.719653 12 H 2.602372 2.229992 3.590130 3.187985 4.398696 13 H 2.551460 2.968485 3.591762 3.741106 4.366987 14 C 3.719641 2.888911 2.200000 2.351788 2.648503 15 H 4.398540 3.187735 2.395740 2.229930 2.602539 16 H 4.367121 3.741068 2.399863 2.968364 2.551286 11 12 13 14 15 11 C 0.000000 12 H 1.099625 0.000000 13 H 1.099035 1.858384 0.000000 14 C 1.357182 2.145892 2.144740 0.000000 15 H 2.145885 2.501996 3.115590 1.099625 0.000000 16 H 2.144744 3.115589 2.499328 1.099035 1.858384 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 1.242136 -0.711184 -0.295401 2 1 0 1.805305 -1.212667 -1.099287 3 6 0 1.242138 0.711174 -0.295433 4 1 0 1.805303 1.212620 -1.099345 5 6 0 0.426501 -1.428674 0.520990 6 1 0 0.307406 -2.512998 0.390319 7 1 0 0.057338 -1.037079 1.480183 8 6 0 0.426511 1.428700 0.520932 9 1 0 0.057375 1.037154 1.480155 10 1 0 0.307411 2.513016 0.390208 11 6 0 -1.491381 -0.678599 -0.253034 12 1 0 -1.962269 -1.251095 0.559178 13 1 0 -1.271157 -1.249586 -1.165917 14 6 0 -1.491424 0.678582 -0.252920 15 1 0 -1.962312 1.250901 0.559416 16 1 0 -1.271291 1.249742 -1.165717 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3220922 3.7946811 2.4188414 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 141.9860100876 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) = 0.107460020951 A.U. after 10 cycles Convg = 0.9189D-08 -V/T = 1.0050 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 -0.000148861 0.000212755 -0.000055465 2 1 0.000010691 0.000073774 -0.000034380 3 6 -0.000148926 -0.000211116 -0.000056719 4 1 0.000010720 -0.000073707 -0.000034661 5 6 -0.018328476 0.007596601 0.007532739 6 1 -0.000243114 0.000059454 0.000131949 7 1 0.000100553 -0.000006058 0.000023514 8 6 -0.018332853 -0.007588721 0.007534156 9 1 0.000100454 0.000005976 0.000023872 10 1 -0.000242880 -0.000059530 0.000132193 11 6 0.018453530 -0.007337727 -0.007505711 12 1 0.000155028 -0.000028443 -0.000078906 13 1 0.000000118 0.000035460 -0.000013428 14 6 0.018459065 0.007328431 -0.007506166 15 1 0.000155034 0.000027855 -0.000079266 16 1 -0.000000084 -0.000035005 -0.000013722 ------------------------------------------------------------------- Cartesian Forces: Max 0.018459065 RMS 0.006128359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021137335 RMS 0.003192412 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.04D-05 DEPred=-1.46D-05 R= 1.40D+00 SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.1858D+00 5.3860D-02 Trust test= 1.40D+00 RLast= 1.80D-02 DXMaxT set to 7.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00918 0.01464 0.02177 0.02211 0.02556 Eigenvalues --- 0.03281 0.03557 0.04048 0.04317 0.04932 Eigenvalues --- 0.05396 0.05861 0.06644 0.06898 0.08028 Eigenvalues --- 0.08277 0.08280 0.08696 0.08855 0.09543 Eigenvalues --- 0.10990 0.15689 0.16006 0.19633 0.20009 Eigenvalues --- 0.20823 0.33479 0.33530 0.33588 0.33598 Eigenvalues --- 0.33658 0.33696 0.33722 0.33766 0.33806 Eigenvalues --- 0.34160 0.44519 0.44765 0.47611 0.70519 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: 5 4 3 RFO step: Lambda=-3.12020299D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76053 -0.68052 -0.08001 Iteration 1 RMS(Cart)= 0.00218013 RMS(Int)= 0.00000716 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 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 2.08288 0.00005 -0.00005 0.00015 0.00011 2.08299 R2 2.68787 0.00136 0.00054 0.00031 0.00086 2.68872 R3 2.56790 0.00071 0.00085 -0.00076 0.00008 2.56799 R4 2.08288 0.00005 -0.00005 0.00015 0.00011 2.08299 R5 2.56790 0.00071 0.00085 -0.00076 0.00009 2.56799 R6 2.07613 0.00002 -0.00026 0.00022 -0.00004 2.07610 R7 2.07842 0.00006 0.00021 0.00012 0.00032 2.07875 R8 4.15740 0.02114 0.00000 0.00000 0.00000 4.15740 R9 2.07842 0.00006 0.00021 0.00012 0.00032 2.07875 R10 2.07613 0.00002 -0.00026 0.00022 -0.00004 2.07610 R11 4.15740 0.02114 0.00000 0.00000 0.00000 4.15740 R12 2.07799 -0.00001 -0.00015 0.00013 -0.00002 2.07797 R13 2.07688 0.00003 -0.00002 0.00021 0.00019 2.07707 R14 2.56470 -0.00076 0.00008 0.00000 0.00008 2.56478 R15 2.07799 -0.00001 -0.00015 0.00013 -0.00002 2.07797 R16 2.07688 0.00003 -0.00002 0.00021 0.00019 2.07707 A1 2.04312 -0.00023 -0.00071 0.00042 -0.00029 2.04284 A2 2.09975 -0.00042 0.00029 -0.00073 -0.00044 2.09930 A3 2.12706 0.00072 0.00046 0.00038 0.00083 2.12789 A4 2.04312 -0.00023 -0.00071 0.00042 -0.00029 2.04283 A5 2.12706 0.00072 0.00046 0.00038 0.00084 2.12789 A6 2.09975 -0.00043 0.00028 -0.00073 -0.00045 2.09930 A7 2.11149 0.00018 0.00025 -0.00054 -0.00031 2.11118 A8 2.13817 -0.00024 -0.00041 0.00046 0.00005 2.13822 A9 1.70305 0.00039 0.00030 -0.00034 -0.00004 1.70300 A10 2.00286 -0.00001 -0.00104 0.00031 -0.00073 2.00213 A11 1.77231 -0.00032 0.00530 0.00116 0.00646 1.77877 A12 1.46343 0.00012 -0.00109 -0.00159 -0.00268 1.46074 A13 2.13817 -0.00024 -0.00041 0.00046 0.00005 2.13822 A14 2.11149 0.00018 0.00026 -0.00054 -0.00031 2.11118 A15 1.70309 0.00039 0.00030 -0.00035 -0.00006 1.70303 A16 2.00286 -0.00001 -0.00105 0.00031 -0.00073 2.00212 A17 1.46339 0.00012 -0.00109 -0.00158 -0.00267 1.46072 A18 1.77231 -0.00032 0.00530 0.00116 0.00646 1.77877 A19 1.50669 0.00055 0.00173 0.00085 0.00258 1.50927 A20 1.51118 0.00042 -0.00088 -0.00074 -0.00162 1.50956 A21 1.91871 -0.00107 0.00043 0.00015 0.00058 1.91930 A22 2.01401 0.00000 -0.00058 -0.00003 -0.00060 2.01340 A23 2.11829 0.00028 0.00036 -0.00022 0.00013 2.11843 A24 2.11719 -0.00023 -0.00017 0.00017 0.00001 2.11720 A25 1.91874 -0.00107 0.00043 0.00014 0.00057 1.91931 A26 1.50676 0.00055 0.00173 0.00084 0.00256 1.50932 A27 1.51109 0.00043 -0.00087 -0.00072 -0.00159 1.50950 A28 2.11828 0.00028 0.00036 -0.00022 0.00014 2.11842 A29 2.11720 -0.00023 -0.00017 0.00017 0.00000 2.11720 A30 2.01401 0.00000 -0.00058 -0.00003 -0.00061 2.01340 D1 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 D2 2.96775 0.00040 0.00025 0.00036 0.00061 2.96836 D3 -2.96774 -0.00040 -0.00025 -0.00036 -0.00061 -2.96834 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00925 0.00021 0.00554 0.00040 0.00594 -0.00331 D6 2.85492 -0.00009 -0.00003 0.00146 0.00144 2.85636 D7 -1.90090 0.00027 -0.00118 -0.00060 -0.00178 -1.90268 D8 2.95296 0.00065 0.00570 0.00089 0.00659 2.95955 D9 -0.46605 0.00035 0.00014 0.00195 0.00209 -0.46396 D10 1.06131 0.00071 -0.00102 -0.00011 -0.00113 1.06019 D11 0.46608 -0.00035 -0.00015 -0.00196 -0.00211 0.46397 D12 -2.95295 -0.00065 -0.00571 -0.00089 -0.00660 -2.95955 D13 -1.06127 -0.00071 0.00101 0.00010 0.00111 -1.06016 D14 -2.85490 0.00009 0.00001 -0.00147 -0.00146 -2.85635 D15 0.00926 -0.00021 -0.00555 -0.00040 -0.00595 0.00331 D16 1.90094 -0.00027 0.00116 0.00059 0.00176 1.90270 D17 -3.03997 0.00021 -0.00021 0.00021 0.00001 -3.03996 D18 1.22313 0.00031 0.00045 0.00025 0.00071 1.22384 D19 -0.90870 0.00057 0.00091 0.00033 0.00124 -0.90746 D20 1.08145 -0.00002 -0.00213 0.00056 -0.00158 1.07987 D21 -0.93863 0.00008 -0.00147 0.00059 -0.00088 -0.93951 D22 -3.07046 0.00034 -0.00101 0.00067 -0.00035 -3.07081 D23 -0.90944 -0.00004 -0.00073 0.00055 -0.00018 -0.90962 D24 -2.92952 0.00006 -0.00007 0.00058 0.00052 -2.92901 D25 1.22183 0.00032 0.00039 0.00066 0.00105 1.22288 D26 0.90844 -0.00057 -0.00087 -0.00028 -0.00115 0.90728 D27 3.03973 -0.00021 0.00025 -0.00017 0.00008 3.03981 D28 -1.22337 -0.00031 -0.00041 -0.00021 -0.00063 -1.22400 D29 -1.22208 -0.00032 -0.00034 -0.00062 -0.00097 -1.22305 D30 0.90921 0.00004 0.00078 -0.00051 0.00026 0.90947 D31 2.92929 -0.00006 0.00011 -0.00055 -0.00044 2.92885 D32 3.07021 -0.00034 0.00106 -0.00063 0.00043 3.07065 D33 -1.08168 0.00002 0.00218 -0.00052 0.00167 -1.08001 D34 0.93840 -0.00008 0.00151 -0.00056 0.00096 0.93937 D35 0.00015 0.00000 -0.00003 -0.00002 -0.00005 0.00010 D36 -1.71252 -0.00010 -0.00264 -0.00107 -0.00371 -1.71623 D37 1.71777 -0.00029 -0.00091 -0.00076 -0.00167 1.71610 D38 1.71272 0.00010 0.00260 0.00104 0.00364 1.71636 D39 0.00005 0.00000 -0.00001 -0.00001 -0.00002 0.00003 D40 -2.85285 -0.00019 0.00172 0.00031 0.00203 -2.85082 D41 -1.71756 0.00029 0.00087 0.00072 0.00159 -1.71597 D42 2.85296 0.00019 -0.00175 -0.00032 -0.00207 2.85089 D43 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00003 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000097 0.000300 YES Maximum Displacement 0.010285 0.001800 NO RMS Displacement 0.002179 0.001200 NO Predicted change in Energy=-5.780597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241217 0.711752 -0.282168 2 1 0 -1.813408 1.213146 -1.079791 3 6 0 -1.241608 -0.711060 -0.282222 4 1 0 -1.814066 -1.212077 -1.079890 5 6 0 -0.417110 1.429990 0.525081 6 1 0 -0.304694 2.515220 0.396205 7 1 0 -0.035967 1.038304 1.479736 8 6 0 -0.417904 -1.429813 0.524979 9 1 0 -0.036561 -1.038412 1.479672 10 1 0 -0.306080 -2.515095 0.396022 11 6 0 1.492558 0.678207 -0.267379 12 1 0 1.974399 1.250641 0.538411 13 1 0 1.262138 1.249363 -1.177756 14 6 0 1.492214 -0.679018 -0.267333 15 1 0 1.973744 -1.251637 0.538510 16 1 0 1.261537 -1.250122 -1.177679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102271 0.000000 3 C 1.422811 2.160009 0.000000 4 H 2.160008 2.425223 1.102271 0.000000 5 C 1.358921 2.138289 2.432206 3.392335 0.000000 6 H 2.142373 2.479956 3.427383 4.283668 1.098623 7 H 2.159529 3.121064 2.760134 3.844156 1.100025 8 C 2.432207 3.392337 1.358922 2.138290 2.859803 9 H 2.760135 3.844157 2.159530 3.121064 2.673774 10 H 3.427384 4.283671 2.142375 2.479958 3.948756 11 C 2.734020 3.446096 3.066911 3.894498 2.200000 12 H 3.362133 4.119158 3.855439 4.799620 2.398262 13 H 2.712543 3.077319 3.303632 3.940977 2.398365 14 C 3.066937 3.894548 2.734051 3.446141 2.953194 15 H 3.855435 4.799643 3.362190 4.119259 3.592699 16 H 3.303735 3.941136 2.712594 3.077393 3.591691 6 7 8 9 10 6 H 0.000000 7 H 1.851360 0.000000 8 C 3.948757 2.673768 0.000000 9 H 3.724795 2.076716 1.100025 0.000000 10 H 5.030315 3.724787 1.098623 1.851360 0.000000 11 C 2.654256 2.349141 2.953208 2.887416 3.724564 12 H 2.610297 2.229967 3.592788 3.188996 4.404728 13 H 2.556308 2.965111 3.591633 3.739313 4.371181 14 C 3.724557 2.887349 2.200000 2.349116 2.654257 15 H 4.404628 3.188836 2.398314 2.229928 2.610408 16 H 4.371269 3.739286 2.398302 2.965029 2.556191 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.099136 1.858103 0.000000 14 C 1.357225 2.145999 2.144868 0.000000 15 H 2.145995 2.502277 3.115598 1.099612 0.000000 16 H 2.144871 3.115598 2.499485 1.099137 1.858103 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 1.242085 -0.711393 -0.294971 2 1 0 1.806457 -1.212605 -1.098260 3 6 0 1.242066 0.711418 -0.294994 4 1 0 1.806416 1.212618 -1.098305 5 6 0 0.426256 -1.429887 0.520417 6 1 0 0.312877 -2.515147 0.392640 7 1 0 0.054516 -1.038332 1.478826 8 6 0 0.426225 1.429916 0.520379 9 1 0 0.054511 1.038384 1.478809 10 1 0 0.312811 2.515168 0.392567 11 6 0 -1.491417 -0.678637 -0.252987 12 1 0 -1.965054 -1.251228 0.557542 13 1 0 -1.269900 -1.249707 -1.165626 14 6 0 -1.491464 0.678588 -0.252911 15 1 0 -1.965119 1.251049 0.557697 16 1 0 -1.270019 1.249778 -1.165493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3189476 3.7949846 2.4171799 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 141.9694299153 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) = 0.107453897093 A.U. after 10 cycles Convg = 0.7922D-08 -V/T = 1.0050 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 0.000003451 -0.000143885 -0.000047693 2 1 -0.000006084 0.000038517 0.000003628 3 6 0.000004572 0.000143171 -0.000047548 4 1 -0.000006152 -0.000038540 0.000003786 5 6 -0.018640181 0.007322285 0.007801645 6 1 -0.000005019 0.000015383 -0.000034961 7 1 0.000035493 -0.000003450 -0.000042607 8 6 -0.018645197 -0.007312031 0.007801477 9 1 0.000035027 0.000003355 -0.000042633 10 1 -0.000005059 -0.000015284 -0.000035051 11 6 0.018578599 -0.007332262 -0.007688768 12 1 0.000044339 -0.000041097 -0.000010397 13 1 -0.000010749 -0.000008219 0.000019559 14 6 0.018583371 0.007322719 -0.007689340 15 1 0.000044198 0.000040736 -0.000010459 16 1 -0.000010608 0.000008604 0.000019361 ------------------------------------------------------------------- Cartesian Forces: Max 0.018645197 RMS 0.006191577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.021123260 RMS 0.003189013 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.12D-06 DEPred=-5.78D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 1.89D-02 DXNew= 1.1858D+00 5.6645D-02 Trust test= 1.06D+00 RLast= 1.89D-02 DXMaxT set to 7.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00919 0.01474 0.02186 0.02211 0.02555 Eigenvalues --- 0.03048 0.03541 0.04043 0.04319 0.05014 Eigenvalues --- 0.05385 0.05775 0.06634 0.06898 0.07999 Eigenvalues --- 0.08242 0.08279 0.08697 0.08861 0.09557 Eigenvalues --- 0.11062 0.15692 0.15987 0.19638 0.20010 Eigenvalues --- 0.20913 0.33479 0.33535 0.33598 0.33621 Eigenvalues --- 0.33658 0.33695 0.33722 0.33806 0.33817 Eigenvalues --- 0.34196 0.44731 0.44769 0.47621 0.70034 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: 6 5 4 3 RFO step: Lambda=-2.87406027D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17070 -0.27007 0.08906 0.01031 Iteration 1 RMS(Cart)= 0.00032028 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.08299 0.00002 0.00002 0.00004 0.00006 2.08305 R2 2.68872 0.00079 0.00007 -0.00027 -0.00020 2.68853 R3 2.56799 0.00050 -0.00010 0.00022 0.00013 2.56812 R4 2.08299 0.00002 0.00002 0.00004 0.00006 2.08305 R5 2.56799 0.00050 -0.00010 0.00022 0.00012 2.56811 R6 2.07610 0.00002 0.00003 0.00003 0.00005 2.07615 R7 2.07875 -0.00002 0.00003 -0.00009 -0.00006 2.07869 R8 4.15740 0.02112 0.00000 0.00000 0.00000 4.15740 R9 2.07875 -0.00002 0.00003 -0.00009 -0.00006 2.07869 R10 2.07610 0.00002 0.00003 0.00003 0.00005 2.07615 R11 4.15740 0.02112 0.00000 0.00000 0.00000 4.15740 R12 2.07797 -0.00001 0.00002 -0.00005 -0.00004 2.07793 R13 2.07707 -0.00002 0.00004 -0.00009 -0.00006 2.07701 R14 2.56478 -0.00094 0.00000 -0.00013 -0.00013 2.56466 R15 2.07797 -0.00001 0.00002 -0.00005 -0.00004 2.07793 R16 2.07707 -0.00002 0.00004 -0.00009 -0.00006 2.07701 A1 2.04284 -0.00023 0.00004 0.00018 0.00022 2.04306 A2 2.09930 -0.00037 -0.00011 -0.00009 -0.00020 2.09910 A3 2.12789 0.00067 0.00008 -0.00004 0.00004 2.12793 A4 2.04283 -0.00023 0.00004 0.00018 0.00023 2.04306 A5 2.12789 0.00067 0.00008 -0.00004 0.00004 2.12793 A6 2.09930 -0.00037 -0.00011 -0.00009 -0.00020 2.09910 A7 2.11118 0.00019 -0.00009 -0.00017 -0.00026 2.11092 A8 2.13822 -0.00023 0.00006 0.00018 0.00024 2.13846 A9 1.70300 0.00048 -0.00005 -0.00003 -0.00008 1.70292 A10 2.00213 0.00001 0.00001 0.00011 0.00013 2.00225 A11 1.77877 -0.00058 0.00041 -0.00006 0.00036 1.77913 A12 1.46074 0.00016 -0.00032 -0.00034 -0.00066 1.46009 A13 2.13822 -0.00023 0.00006 0.00018 0.00024 2.13846 A14 2.11118 0.00019 -0.00009 -0.00017 -0.00026 2.11092 A15 1.70303 0.00048 -0.00005 -0.00004 -0.00008 1.70295 A16 2.00212 0.00001 0.00001 0.00012 0.00013 2.00225 A17 1.46072 0.00016 -0.00031 -0.00034 -0.00065 1.46007 A18 1.77877 -0.00058 0.00041 -0.00006 0.00036 1.77913 A19 1.50927 0.00053 0.00021 0.00050 0.00072 1.50999 A20 1.50956 0.00049 -0.00016 -0.00016 -0.00033 1.50924 A21 1.91930 -0.00118 0.00004 -0.00001 0.00003 1.91933 A22 2.01340 0.00001 -0.00003 0.00012 0.00009 2.01350 A23 2.11843 0.00027 -0.00002 -0.00024 -0.00026 2.11816 A24 2.11720 -0.00021 0.00002 0.00004 0.00006 2.11726 A25 1.91931 -0.00118 0.00004 -0.00001 0.00003 1.91934 A26 1.50932 0.00053 0.00021 0.00049 0.00071 1.51003 A27 1.50950 0.00049 -0.00016 -0.00015 -0.00031 1.50919 A28 2.11842 0.00027 -0.00002 -0.00024 -0.00026 2.11816 A29 2.11720 -0.00021 0.00002 0.00004 0.00006 2.11726 A30 2.01340 0.00001 -0.00003 0.00012 0.00009 2.01350 D1 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D2 2.96836 0.00040 0.00007 0.00030 0.00037 2.96874 D3 -2.96834 -0.00040 -0.00007 -0.00031 -0.00038 -2.96872 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -0.00331 0.00006 0.00029 -0.00043 -0.00014 -0.00345 D6 2.85636 -0.00010 0.00025 0.00013 0.00038 2.85674 D7 -1.90268 0.00037 -0.00015 -0.00028 -0.00043 -1.90310 D8 2.95955 0.00049 0.00038 -0.00009 0.00030 2.95985 D9 -0.46396 0.00034 0.00034 0.00047 0.00081 -0.46315 D10 1.06019 0.00080 -0.00006 0.00006 0.00000 1.06019 D11 0.46397 -0.00034 -0.00034 -0.00047 -0.00081 0.46316 D12 -2.95955 -0.00049 -0.00038 0.00009 -0.00030 -2.95985 D13 -1.06016 -0.00080 0.00006 -0.00007 -0.00001 -1.06017 D14 -2.85635 0.00010 -0.00025 -0.00013 -0.00038 -2.85673 D15 0.00331 -0.00006 -0.00029 0.00043 0.00014 0.00345 D16 1.90270 -0.00037 0.00015 0.00028 0.00042 1.90312 D17 -3.03996 0.00020 0.00003 0.00000 0.00003 -3.03993 D18 1.22384 0.00029 0.00006 -0.00008 -0.00002 1.22382 D19 -0.90746 0.00051 0.00009 -0.00006 0.00003 -0.90742 D20 1.07987 0.00001 0.00001 0.00021 0.00022 1.08009 D21 -0.93951 0.00010 0.00004 0.00013 0.00017 -0.93935 D22 -3.07081 0.00032 0.00007 0.00015 0.00023 -3.07059 D23 -0.90962 -0.00004 0.00006 0.00016 0.00022 -0.90940 D24 -2.92901 0.00005 0.00010 0.00007 0.00017 -2.92884 D25 1.22288 0.00027 0.00013 0.00010 0.00022 1.22311 D26 0.90728 -0.00051 -0.00008 0.00009 0.00001 0.90729 D27 3.03981 -0.00020 -0.00002 0.00002 0.00000 3.03981 D28 -1.22400 -0.00029 -0.00005 0.00011 0.00006 -1.22394 D29 -1.22305 -0.00026 -0.00012 -0.00007 -0.00019 -1.22324 D30 0.90947 0.00004 -0.00006 -0.00013 -0.00019 0.90928 D31 2.92885 -0.00005 -0.00009 -0.00005 -0.00013 2.92872 D32 3.07065 -0.00031 -0.00006 -0.00013 -0.00019 3.07046 D33 -1.08001 -0.00001 0.00000 -0.00019 -0.00019 -1.08021 D34 0.93937 -0.00010 -0.00003 -0.00010 -0.00014 0.93923 D35 0.00010 0.00000 -0.00001 -0.00002 -0.00002 0.00008 D36 -1.71623 0.00001 -0.00029 -0.00052 -0.00081 -1.71704 D37 1.71610 -0.00027 -0.00017 -0.00020 -0.00037 1.71573 D38 1.71636 -0.00001 0.00028 0.00050 0.00078 1.71714 D39 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 D40 -2.85082 -0.00028 0.00012 0.00031 0.00044 -2.85039 D41 -1.71597 0.00027 0.00016 0.00018 0.00034 -1.71563 D42 2.85089 0.00028 -0.00012 -0.00032 -0.00045 2.85044 D43 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00003 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.962267D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1023 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4228 -DE/DX = 0.0008 ! ! R3 R(1,5) 1.3589 -DE/DX = 0.0005 ! ! R4 R(3,4) 1.1023 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3589 -DE/DX = 0.0005 ! ! R6 R(5,6) 1.0986 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1 -DE/DX = 0.0 ! ! R8 R(5,11) 2.2 -DE/DX = 0.0211 ! ! R9 R(8,9) 1.1 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0986 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2 -DE/DX = 0.0211 ! ! R12 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0991 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3572 -DE/DX = -0.0009 ! ! R15 R(14,15) 1.0996 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.0458 -DE/DX = -0.0002 ! ! A2 A(2,1,5) 120.2812 -DE/DX = -0.0004 ! ! A3 A(3,1,5) 121.9193 -DE/DX = 0.0007 ! ! A4 A(1,3,4) 117.0458 -DE/DX = -0.0002 ! ! A5 A(1,3,8) 121.9193 -DE/DX = 0.0007 ! ! A6 A(4,3,8) 120.2812 -DE/DX = -0.0004 ! ! A7 A(1,5,6) 120.9615 -DE/DX = 0.0002 ! ! A8 A(1,5,7) 122.511 -DE/DX = -0.0002 ! ! A9 A(1,5,11) 97.5749 -DE/DX = 0.0005 ! ! A10 A(6,5,7) 114.7134 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.9161 -DE/DX = -0.0006 ! ! A12 A(7,5,11) 83.6945 -DE/DX = 0.0002 ! ! A13 A(3,8,9) 122.5109 -DE/DX = -0.0002 ! ! A14 A(3,8,10) 120.9616 -DE/DX = 0.0002 ! ! A15 A(3,8,14) 97.5765 -DE/DX = 0.0005 ! ! A16 A(9,8,10) 114.7133 -DE/DX = 0.0 ! ! A17 A(9,8,14) 83.6931 -DE/DX = 0.0002 ! ! A18 A(10,8,14) 101.9161 -DE/DX = -0.0006 ! ! A19 A(5,11,12) 86.4749 -DE/DX = 0.0005 ! ! A20 A(5,11,13) 86.4916 -DE/DX = 0.0005 ! ! A21 A(5,11,14) 109.9675 -DE/DX = -0.0012 ! ! A22 A(12,11,13) 115.3595 -DE/DX = 0.0 ! ! A23 A(12,11,14) 121.3768 -DE/DX = 0.0003 ! ! A24 A(13,11,14) 121.3064 -DE/DX = -0.0002 ! ! A25 A(8,14,11) 109.9684 -DE/DX = -0.0012 ! ! A26 A(8,14,15) 86.4779 -DE/DX = 0.0005 ! ! A27 A(8,14,16) 86.4881 -DE/DX = 0.0005 ! ! A28 A(11,14,15) 121.3765 -DE/DX = 0.0003 ! ! A29 A(11,14,16) 121.3067 -DE/DX = -0.0002 ! ! A30 A(15,14,16) 115.3595 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0007 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 170.0747 -DE/DX = 0.0004 ! ! D3 D(5,1,3,4) -170.0736 -DE/DX = -0.0004 ! ! D4 D(5,1,3,8) 0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -0.1897 -DE/DX = 0.0001 ! ! D6 D(2,1,5,7) 163.6574 -DE/DX = -0.0001 ! ! D7 D(2,1,5,11) -109.0154 -DE/DX = 0.0004 ! ! D8 D(3,1,5,6) 169.57 -DE/DX = 0.0005 ! ! D9 D(3,1,5,7) -26.5829 -DE/DX = 0.0003 ! ! D10 D(3,1,5,11) 60.7443 -DE/DX = 0.0008 ! ! D11 D(1,3,8,9) 26.5836 -DE/DX = -0.0003 ! ! D12 D(1,3,8,10) -169.5698 -DE/DX = -0.0005 ! ! D13 D(1,3,8,14) -60.743 -DE/DX = -0.0008 ! ! D14 D(4,3,8,9) -163.657 -DE/DX = 0.0001 ! ! D15 D(4,3,8,10) 0.1897 -DE/DX = -0.0001 ! ! D16 D(4,3,8,14) 109.0165 -DE/DX = -0.0004 ! ! D17 D(1,5,11,12) -174.1771 -DE/DX = 0.0002 ! ! D18 D(1,5,11,13) 70.1209 -DE/DX = 0.0003 ! ! D19 D(1,5,11,14) -51.9935 -DE/DX = 0.0005 ! ! D20 D(6,5,11,12) 61.8719 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -53.8301 -DE/DX = 0.0001 ! ! D22 D(6,5,11,14) -175.9446 -DE/DX = 0.0003 ! ! D23 D(7,5,11,12) -52.1177 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -167.8197 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 70.0659 -DE/DX = 0.0003 ! ! D26 D(3,8,14,11) 51.9836 -DE/DX = -0.0005 ! ! D27 D(3,8,14,15) 174.168 -DE/DX = -0.0002 ! ! D28 D(3,8,14,16) -70.1299 -DE/DX = -0.0003 ! ! D29 D(9,8,14,11) -70.0756 -DE/DX = -0.0003 ! ! D30 D(9,8,14,15) 52.1089 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 167.811 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 175.9352 -DE/DX = -0.0003 ! ! D33 D(10,8,14,15) -61.8803 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) 53.8218 -DE/DX = -0.0001 ! ! D35 D(5,11,14,8) 0.0058 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -98.3328 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 98.3254 -DE/DX = -0.0003 ! ! D38 D(12,11,14,8) 98.3402 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 0.0016 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -163.3402 -DE/DX = -0.0003 ! ! D41 D(13,11,14,8) -98.3176 -DE/DX = 0.0003 ! ! D42 D(13,11,14,15) 163.3438 -DE/DX = 0.0003 ! ! D43 D(13,11,14,16) 0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.241217 0.711752 -0.282168 2 1 0 -1.813408 1.213146 -1.079791 3 6 0 -1.241608 -0.711060 -0.282222 4 1 0 -1.814066 -1.212077 -1.079890 5 6 0 -0.417110 1.429990 0.525081 6 1 0 -0.304694 2.515220 0.396205 7 1 0 -0.035967 1.038304 1.479736 8 6 0 -0.417904 -1.429813 0.524979 9 1 0 -0.036561 -1.038412 1.479672 10 1 0 -0.306080 -2.515095 0.396022 11 6 0 1.492558 0.678207 -0.267379 12 1 0 1.974399 1.250641 0.538411 13 1 0 1.262138 1.249363 -1.177756 14 6 0 1.492214 -0.679018 -0.267333 15 1 0 1.973744 -1.251637 0.538510 16 1 0 1.261537 -1.250122 -1.177679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102271 0.000000 3 C 1.422811 2.160009 0.000000 4 H 2.160008 2.425223 1.102271 0.000000 5 C 1.358921 2.138289 2.432206 3.392335 0.000000 6 H 2.142373 2.479956 3.427383 4.283668 1.098623 7 H 2.159529 3.121064 2.760134 3.844156 1.100025 8 C 2.432207 3.392337 1.358922 2.138290 2.859803 9 H 2.760135 3.844157 2.159530 3.121064 2.673774 10 H 3.427384 4.283671 2.142375 2.479958 3.948756 11 C 2.734020 3.446096 3.066911 3.894498 2.200000 12 H 3.362133 4.119158 3.855439 4.799620 2.398262 13 H 2.712543 3.077319 3.303632 3.940977 2.398365 14 C 3.066937 3.894548 2.734051 3.446141 2.953194 15 H 3.855435 4.799643 3.362190 4.119259 3.592699 16 H 3.303735 3.941136 2.712594 3.077393 3.591691 6 7 8 9 10 6 H 0.000000 7 H 1.851360 0.000000 8 C 3.948757 2.673768 0.000000 9 H 3.724795 2.076716 1.100025 0.000000 10 H 5.030315 3.724787 1.098623 1.851360 0.000000 11 C 2.654256 2.349141 2.953208 2.887416 3.724564 12 H 2.610297 2.229967 3.592788 3.188996 4.404728 13 H 2.556308 2.965111 3.591633 3.739313 4.371181 14 C 3.724557 2.887349 2.200000 2.349116 2.654257 15 H 4.404628 3.188836 2.398314 2.229928 2.610408 16 H 4.371269 3.739286 2.398302 2.965029 2.556191 11 12 13 14 15 11 C 0.000000 12 H 1.099613 0.000000 13 H 1.099136 1.858103 0.000000 14 C 1.357225 2.145999 2.144868 0.000000 15 H 2.145995 2.502277 3.115598 1.099612 0.000000 16 H 2.144871 3.115598 2.499485 1.099137 1.858103 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 1.242085 -0.711393 -0.294971 2 1 0 1.806457 -1.212605 -1.098260 3 6 0 1.242066 0.711418 -0.294994 4 1 0 1.806416 1.212618 -1.098305 5 6 0 0.426256 -1.429887 0.520417 6 1 0 0.312877 -2.515147 0.392640 7 1 0 0.054516 -1.038332 1.478826 8 6 0 0.426225 1.429916 0.520379 9 1 0 0.054511 1.038384 1.478809 10 1 0 0.312811 2.515168 0.392567 11 6 0 -1.491417 -0.678637 -0.252987 12 1 0 -1.965054 -1.251228 0.557542 13 1 0 -1.269900 -1.249707 -1.165626 14 6 0 -1.491464 0.678588 -0.252911 15 1 0 -1.965119 1.251049 0.557697 16 1 0 -1.270019 1.249778 -1.165493 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3189476 3.7949846 2.4171799 ********************************************************************** 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 -- -1.36488 -1.17896 -1.11580 -0.88815 -0.80712 Alpha occ. eigenvalues -- -0.68740 -0.62037 -0.58470 -0.53728 -0.51325 Alpha occ. eigenvalues -- -0.50276 -0.46205 -0.45511 -0.43829 -0.42430 Alpha occ. eigenvalues -- -0.33276 -0.32738 Alpha virt. eigenvalues -- 0.02106 0.04185 0.10181 0.15064 0.15443 Alpha virt. eigenvalues -- 0.15578 0.16172 0.16757 0.16922 0.18909 Alpha virt. eigenvalues -- 0.19081 0.19143 0.20779 0.20780 0.21366 Alpha virt. eigenvalues -- 0.21643 0.22296 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.159992 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878439 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159994 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878439 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176926 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.894273 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.886979 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.176925 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.886978 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.894273 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.221278 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.893227 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.888883 0.000000 0.000000 0.000000 14 C 0.000000 4.221283 0.000000 0.000000 15 H 0.000000 0.000000 0.893230 0.000000 16 H 0.000000 0.000000 0.000000 0.888881 Mulliken atomic charges: 1 1 C -0.159992 2 H 0.121561 3 C -0.159994 4 H 0.121561 5 C -0.176926 6 H 0.105727 7 H 0.113021 8 C -0.176925 9 H 0.113022 10 H 0.105727 11 C -0.221278 12 H 0.106773 13 H 0.111117 14 C -0.221283 15 H 0.106770 16 H 0.111119 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038430 3 C -0.038433 5 C 0.041823 8 C 0.041823 11 C -0.003388 14 C -0.003394 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3894 Y= 0.0000 Z= 0.1429 Tot= 0.4148 N-N= 1.419694299153D+02 E-N=-2.398431949446D+02 KE=-2.139958028519D+01 1|1|UNPC-CHWS-107|FOpt|RAM1|ZDO|C6H10|YY2809|08-Nov-2011|0||# opt=modr edundant am1 geom=connectivity||transition_reopt_am1_new||0,1|C,-1.241 2167515,0.7117516699,-0.2821677044|H,-1.8134077513,1.2131455651,-1.079 7910979|C,-1.2416084736,-0.7110595915,-0.2822216354|H,-1.8140663723,-1 .2120770926,-1.0798901464|C,-0.4171101316,1.4299897898,0.5250806291|H, -0.3046941499,2.515220345,0.3962053253|H,-0.0359668432,1.0383039098,1. 4797356267|C,-0.417903561,-1.429812802,0.5249792325|H,-0.0365613852,-1 .0384116364,1.4796722036|H,-0.3060803103,-2.5150948565,0.3960216244|C, 1.4925576157,0.6782069123,-0.2673785282|H,1.9743992392,1.2506406444,0. 5384106002|H,1.2621377868,1.2493628992,-1.1777563964|C,1.4922138564,-0 .6790183677,-0.267333388|H,1.9737444859,-1.2516365749,0.5385101261|H,1 .2615367459,-1.250122064,-1.1776793311||Version=IA32W-G09RevB.01|State =1-A|HF=0.1074539|RMSD=7.922e-009|RMSF=6.192e-003|Dipole=0.1537604,-0. 0000353,0.0547078|PG=C01 [X(C6H10)]||@ BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 08 14:27:17 2011.