Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/87656/Gau-27713.inp" -scrdir="/home/scan-user-1/run/87656/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27714. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6473883.cx1b/rwf --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=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=15,26=1/3(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=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28443 -1.2558 0. C -0.76932 -1.2558 0. C -0.21739 0.15528 0. C -0.76705 0.95982 1.16066 C -2.28218 0.96048 1.16017 C -2.83498 -0.45014 1.15888 H 0.90121 0.12129 0.06271 H -0.39677 -1.80143 0.90656 H -0.39403 -1.80566 -0.90191 H -2.65712 -0.82277 -0.96539 H -2.66003 -2.31002 0.0635 H -0.39103 2.01395 1.09867 H -2.6575 1.50991 2.06229 H -2.65403 1.50708 0.25385 H -2.56898 -0.95587 2.12419 H -3.95353 -0.41508 1.09394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,10) 1.1218 estimate D2E/DX2 ! ! R4 R(1,11) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,8) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.121 estimate D2E/DX2 ! ! R8 R(3,4) 1.5154 estimate D2E/DX2 ! ! R9 R(3,7) 1.1209 estimate D2E/DX2 ! ! R10 R(4,5) 1.5151 estimate D2E/DX2 ! ! R11 R(4,12) 1.1209 estimate D2E/DX2 ! ! R12 R(5,6) 1.5151 estimate D2E/DX2 ! ! R13 R(5,13) 1.121 estimate D2E/DX2 ! ! R14 R(5,14) 1.1218 estimate D2E/DX2 ! ! R15 R(6,15) 1.1218 estimate D2E/DX2 ! ! R16 R(6,16) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5772 estimate D2E/DX2 ! ! A4 A(6,1,10) 109.4074 estimate D2E/DX2 ! ! A5 A(6,1,11) 109.5749 estimate D2E/DX2 ! ! A6 A(10,1,11) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,9) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,8) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,9) 109.5638 estimate D2E/DX2 ! ! A12 A(8,2,9) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A14 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A15 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A16 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A17 A(3,4,12) 109.5868 estimate D2E/DX2 ! ! A18 A(5,4,12) 109.5746 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A20 A(4,5,13) 109.5589 estimate D2E/DX2 ! ! A21 A(4,5,14) 109.3871 estimate D2E/DX2 ! ! A22 A(6,5,13) 109.5649 estimate D2E/DX2 ! ! A23 A(6,5,14) 109.3914 estimate D2E/DX2 ! ! A24 A(13,5,14) 107.4801 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A26 A(1,6,15) 109.4108 estimate D2E/DX2 ! ! A27 A(1,6,16) 109.5686 estimate D2E/DX2 ! ! A28 A(5,6,15) 109.42 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.5728 estimate D2E/DX2 ! ! A30 A(15,6,16) 107.4917 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 65.8497 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -176.5618 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -173.1163 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -55.5279 estimate D2E/DX2 ! ! D7 D(11,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(11,1,2,8) -55.5104 estimate D2E/DX2 ! ! D9 D(11,1,2,9) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D11 D(2,1,6,15) -65.9633 estimate D2E/DX2 ! ! D12 D(2,1,6,16) 176.4253 estimate D2E/DX2 ! ! D13 D(10,1,6,5) -65.9498 estimate D2E/DX2 ! ! D14 D(10,1,6,15) 173.0046 estimate D2E/DX2 ! ! D15 D(10,1,6,16) 55.3933 estimate D2E/DX2 ! ! D16 D(11,1,6,5) 176.4437 estimate D2E/DX2 ! ! D17 D(11,1,6,15) 55.3981 estimate D2E/DX2 ! ! D18 D(11,1,6,16) -62.2133 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D21 D(8,2,3,4) -65.7889 estimate D2E/DX2 ! ! D22 D(8,2,3,7) 55.5492 estimate D2E/DX2 ! ! D23 D(9,2,3,4) 176.6237 estimate D2E/DX2 ! ! D24 D(9,2,3,7) -62.0382 estimate D2E/DX2 ! ! D25 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D26 D(2,3,4,12) -176.5742 estimate D2E/DX2 ! ! D27 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D28 D(7,3,4,12) 62.0853 estimate D2E/DX2 ! ! D29 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D30 D(3,4,5,13) 176.6158 estimate D2E/DX2 ! ! D31 D(3,4,5,14) -65.8064 estimate D2E/DX2 ! ! D32 D(12,4,5,6) 176.5828 estimate D2E/DX2 ! ! D33 D(12,4,5,13) -62.0395 estimate D2E/DX2 ! ! D34 D(12,4,5,14) 55.5383 estimate D2E/DX2 ! ! D35 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D36 D(4,5,6,15) 65.8876 estimate D2E/DX2 ! ! D37 D(4,5,6,16) -176.4932 estimate D2E/DX2 ! ! D38 D(13,5,6,1) -176.5268 estimate D2E/DX2 ! ! D39 D(13,5,6,15) -55.4866 estimate D2E/DX2 ! ! D40 D(13,5,6,16) 62.1326 estimate D2E/DX2 ! ! D41 D(14,5,6,1) 65.8893 estimate D2E/DX2 ! ! D42 D(14,5,6,15) -173.0704 estimate D2E/DX2 ! ! D43 D(14,5,6,16) -55.4512 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 -2.284428 -1.255799 0.000000 2 6 0 -0.769322 -1.255799 0.000000 3 6 0 -0.217391 0.155280 0.000000 4 6 0 -0.767054 0.959817 1.160661 5 6 0 -2.282179 0.960478 1.160172 6 6 0 -2.834979 -0.450144 1.158876 7 1 0 0.901208 0.121289 0.062714 8 1 0 -0.396773 -1.801433 0.906562 9 1 0 -0.394028 -1.805658 -0.901910 10 1 0 -2.657116 -0.822770 -0.965385 11 1 0 -2.660025 -2.310019 0.063502 12 1 0 -0.391031 2.013954 1.098666 13 1 0 -2.657499 1.509906 2.062286 14 1 0 -2.654034 1.507079 0.253849 15 1 0 -2.568975 -0.955866 2.124191 16 1 0 -3.953527 -0.415083 1.093938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.163981 1.121768 2.163967 2.797529 3.353688 9 H 2.165502 1.120996 2.165621 3.470042 3.933039 10 H 1.121775 2.164081 2.800144 3.357085 2.799739 11 H 1.120931 2.165680 3.471050 3.934326 3.470100 12 H 3.934882 3.470079 2.166076 1.120911 2.165649 13 H 3.470061 3.932856 3.470182 2.165481 1.120958 14 H 2.799024 3.354112 2.798040 2.163908 1.121816 15 H 2.164050 2.800160 3.358091 2.800919 2.164245 16 H 2.165501 3.470254 3.934555 3.471082 2.165631 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 2.799016 2.468540 0.000000 9 H 3.470230 2.514211 1.808479 0.000000 10 H 2.164017 3.822290 3.093722 2.468130 0.000000 11 H 2.165546 4.312034 2.468141 2.514188 1.808460 12 H 3.471063 2.515007 3.820223 4.311814 4.176415 13 H 2.165512 4.311721 4.172714 4.990262 3.822063 14 H 2.163916 3.820562 4.058018 4.173443 2.629588 15 H 1.121760 4.177573 2.629841 3.822280 3.093697 16 H 1.120980 4.991950 3.821986 4.311281 2.467327 11 12 13 14 15 11 H 0.000000 12 H 4.991656 0.000000 13 H 4.311260 2.513863 0.000000 14 H 3.821845 2.468161 1.808443 0.000000 15 H 2.467480 3.822953 2.468136 3.093785 0.000000 16 H 2.515100 4.311800 2.514551 2.467617 1.808550 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 0.710151 -1.195812 -0.255988 2 6 0 1.451644 0.054017 0.172568 3 6 0 0.715890 1.306936 -0.257115 4 6 0 -0.709671 1.310073 0.256996 5 6 0 -1.451399 0.060601 -0.172264 6 6 0 -0.715744 -1.192778 0.255864 7 1 0 1.256058 2.210565 0.127625 8 1 0 1.567513 0.054310 1.288336 9 1 0 2.480343 0.051399 -0.272858 10 1 0 0.704033 -1.259961 -1.375911 11 1 0 1.245922 -2.101456 0.130333 12 1 0 -1.245931 2.216024 -0.127867 13 1 0 -2.479906 0.062954 0.273511 14 1 0 -1.567737 0.061428 -1.288030 15 1 0 -0.709984 -1.257725 1.375727 16 1 0 -1.255534 -2.095764 -0.131229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6561640 4.5580984 2.5659100 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.5585861766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = 0.722507855768E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.40282 -1.15210 -1.12426 -0.84708 -0.83704 Alpha occ. eigenvalues -- -0.68338 -0.60712 -0.55418 -0.53632 -0.49947 Alpha occ. eigenvalues -- -0.48480 -0.48010 -0.47767 -0.41922 -0.40535 Alpha occ. eigenvalues -- -0.40498 -0.33861 Alpha virt. eigenvalues -- -0.00254 0.13788 0.14049 0.14058 0.15689 Alpha virt. eigenvalues -- 0.16048 0.16143 0.16622 0.16811 0.17459 Alpha virt. eigenvalues -- 0.17667 0.17896 0.18120 0.19309 0.19408 Alpha virt. eigenvalues -- 0.19565 0.19823 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153463 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153343 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.133393 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.133391 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153344 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153441 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895498 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.905918 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.917721 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.917730 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922940 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895541 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917711 0.000000 0.000000 0.000000 14 H 0.000000 0.905918 0.000000 0.000000 15 H 0.000000 0.000000 0.917709 0.000000 16 H 0.000000 0.000000 0.000000 0.922938 Mulliken charges: 1 1 C -0.153463 2 C -0.153343 3 C -0.133393 4 C -0.133391 5 C -0.153344 6 C -0.153441 7 H 0.104502 8 H 0.094082 9 H 0.082279 10 H 0.082270 11 H 0.077060 12 H 0.104459 13 H 0.082289 14 H 0.094082 15 H 0.082291 16 H 0.077062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005866 2 C 0.023018 3 C -0.028891 4 C -0.028932 5 C 0.023027 6 C 0.005912 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0011 Y= -0.2900 Z= 0.0001 Tot= 0.2900 N-N= 1.445585861766D+02 E-N=-2.449916828306D+02 KE=-2.147198160851D+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 -0.000336993 -0.000314089 -0.000065094 2 6 -0.003451579 0.020717959 -0.023728996 3 6 -0.015766315 0.005011799 0.170629723 4 6 -0.000926891 -0.016360953 -0.170598028 5 6 0.018015783 -0.010767400 0.023692224 6 6 -0.000417965 -0.000216921 0.000022256 7 1 -0.008621698 0.011563129 -0.023553019 8 1 0.002353732 0.001790842 0.000558635 9 1 -0.000175214 -0.000619425 -0.000214303 10 1 0.000111033 -0.000158197 0.000007487 11 1 -0.000092642 -0.000089484 0.000094087 12 1 0.007623762 -0.012269604 0.023545054 13 1 -0.000654992 0.000069941 0.000238285 14 1 0.002534615 0.001528912 -0.000543876 15 1 -0.000103231 0.000174215 -0.000007600 16 1 -0.000091404 -0.000060722 -0.000076835 ------------------------------------------------------------------- Cartesian Forces: Max 0.170629723 RMS 0.036030054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.121317258 RMS 0.015013412 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 --- 0.00782 0.00788 0.01034 0.01944 0.02264 Eigenvalues --- 0.03475 0.03588 0.04529 0.04560 0.05073 Eigenvalues --- 0.05381 0.05997 0.06154 0.06941 0.08186 Eigenvalues --- 0.08188 0.08451 0.08592 0.09179 0.09189 Eigenvalues --- 0.11648 0.12218 0.12446 0.16353 0.16457 Eigenvalues --- 0.22368 0.29346 0.29405 0.29527 0.30833 Eigenvalues --- 0.30841 0.30842 0.31380 0.31384 0.31385 Eigenvalues --- 0.31386 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31472 0.31476 RFO step: Lambda=-7.41220888D-02 EMin= 7.82416593D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.749 Iteration 1 RMS(Cart)= 0.03031263 RMS(Int)= 0.00693390 Iteration 2 RMS(Cart)= 0.00861386 RMS(Int)= 0.00203103 Iteration 3 RMS(Cart)= 0.00002576 RMS(Int)= 0.00203088 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00203088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.00000 0.00000 0.00025 -0.00075 2.86238 R2 2.86291 -0.00299 0.00000 -0.00286 -0.00327 2.85964 R3 2.11985 -0.00010 0.00000 -0.00020 -0.00020 2.11965 R4 2.11825 0.00012 0.00000 0.00023 0.00023 2.11848 R5 2.86327 -0.01900 0.00000 -0.03747 -0.03653 2.82674 R6 2.11983 0.00036 0.00000 0.00070 0.00070 2.12053 R7 2.11838 0.00042 0.00000 0.00081 0.00081 2.11918 R8 2.86376 -0.12132 0.00000 -0.24088 -0.24028 2.62348 R9 2.11814 -0.01027 0.00000 -0.01980 -0.01980 2.09834 R10 2.86317 -0.01898 0.00000 -0.03742 -0.03649 2.82669 R11 2.11821 -0.01028 0.00000 -0.01982 -0.01982 2.09839 R12 2.86307 0.00004 0.00000 0.00031 -0.00069 2.86238 R13 2.11830 0.00045 0.00000 0.00086 0.00086 2.11916 R14 2.11992 0.00034 0.00000 0.00066 0.00066 2.12059 R15 2.11982 -0.00011 0.00000 -0.00021 -0.00021 2.11961 R16 2.11834 0.00009 0.00000 0.00018 0.00018 2.11853 A1 1.94271 -0.01319 0.00000 -0.02078 -0.02200 1.92071 A2 1.90946 0.00631 0.00000 0.01382 0.01282 1.92228 A3 1.91248 0.00148 0.00000 -0.00297 -0.00123 1.91125 A4 1.90952 0.00132 0.00000 -0.00051 0.00070 1.91022 A5 1.91244 0.00653 0.00000 0.01161 0.01112 1.92356 A6 1.87599 -0.00206 0.00000 -0.00042 -0.00065 1.87534 A7 1.94364 0.00190 0.00000 0.01194 0.00947 1.95311 A8 1.90933 0.00045 0.00000 -0.00355 -0.00309 1.90625 A9 1.91217 0.00013 0.00000 0.00500 0.00569 1.91787 A10 1.90923 -0.00568 0.00000 -0.02482 -0.02334 1.88589 A11 1.91225 0.00293 0.00000 0.01094 0.01081 1.92306 A12 1.87595 0.00020 0.00000 0.00000 -0.00026 1.87569 A13 1.94153 0.02185 0.00000 0.07703 0.07328 2.01480 A14 1.91271 0.00466 0.00000 0.05290 0.04530 1.95801 A15 1.91264 0.00356 0.00000 0.05585 0.04808 1.96071 A16 1.94195 0.02182 0.00000 0.07692 0.07316 2.01511 A17 1.91265 0.00356 0.00000 0.05586 0.04809 1.96074 A18 1.91244 0.00467 0.00000 0.05297 0.04538 1.95781 A19 1.94385 0.00189 0.00000 0.01190 0.00943 1.95328 A20 1.91216 0.00292 0.00000 0.01093 0.01080 1.92297 A21 1.90917 -0.00567 0.00000 -0.02478 -0.02330 1.88587 A22 1.91227 0.00014 0.00000 0.00499 0.00569 1.91796 A23 1.90924 0.00044 0.00000 -0.00356 -0.00309 1.90615 A24 1.87588 0.00020 0.00000 0.00001 -0.00025 1.87563 A25 1.94248 -0.01317 0.00000 -0.02069 -0.02191 1.92058 A26 1.90958 0.00134 0.00000 -0.00048 0.00073 1.91031 A27 1.91233 0.00651 0.00000 0.01157 0.01109 1.92342 A28 1.90974 0.00630 0.00000 0.01374 0.01274 1.92248 A29 1.91241 0.00148 0.00000 -0.00298 -0.00124 1.91117 A30 1.87608 -0.00206 0.00000 -0.00044 -0.00067 1.87541 D1 -0.96330 0.00670 0.00000 0.03130 0.03020 -0.93309 D2 1.14929 0.00110 0.00000 0.00553 0.00501 1.15430 D3 -3.08159 0.00168 0.00000 0.00636 0.00620 -3.07539 D4 1.14914 0.00405 0.00000 0.02646 0.02529 1.17443 D5 -3.02145 -0.00154 0.00000 0.00069 0.00009 -3.02136 D6 -0.96914 -0.00096 0.00000 0.00152 0.00128 -0.96787 D7 -3.08143 0.00612 0.00000 0.03230 0.03133 -3.05009 D8 -0.96884 0.00053 0.00000 0.00653 0.00614 -0.96270 D9 1.08347 0.00111 0.00000 0.00737 0.00733 1.09079 D10 0.96137 0.00367 0.00000 0.02406 0.02159 0.98295 D11 -1.15128 0.00340 0.00000 0.02053 0.01925 -1.13203 D12 3.07920 0.00131 0.00000 0.01459 0.01310 3.09230 D13 -1.15104 0.00339 0.00000 0.02051 0.01923 -1.13181 D14 3.01950 0.00312 0.00000 0.01698 0.01690 3.03640 D15 0.96679 0.00103 0.00000 0.01104 0.01074 0.97754 D16 3.07952 0.00130 0.00000 0.01455 0.01306 3.09258 D17 0.96688 0.00103 0.00000 0.01102 0.01072 0.97760 D18 -1.08583 -0.00106 0.00000 0.00508 0.00457 -1.08126 D19 0.96442 -0.01386 0.00000 -0.10178 -0.10326 0.86116 D20 3.08217 0.00801 0.00000 0.05424 0.05548 3.13765 D21 -1.14823 -0.01185 0.00000 -0.08845 -0.08992 -1.23815 D22 0.96952 0.01002 0.00000 0.06757 0.06882 1.03834 D23 3.08266 -0.01047 0.00000 -0.08030 -0.08216 3.00050 D24 -1.08277 0.01140 0.00000 0.07572 0.07658 -1.00619 D25 -0.96406 0.02144 0.00000 0.13874 0.14190 -0.82216 D26 -3.08180 -0.00109 0.00000 -0.01564 -0.01558 -3.09738 D27 -3.08185 -0.00108 0.00000 -0.01555 -0.01550 -3.09735 D28 1.08359 -0.02361 0.00000 -0.16993 -0.17298 0.91062 D29 0.96409 -0.01387 0.00000 -0.10184 -0.10332 0.86076 D30 3.08253 -0.01049 0.00000 -0.08039 -0.08226 3.00027 D31 -1.14854 -0.01186 0.00000 -0.08851 -0.08998 -1.23852 D32 3.08195 0.00800 0.00000 0.05420 0.05544 3.13739 D33 -1.08279 0.01139 0.00000 0.07565 0.07651 -1.00629 D34 0.96933 0.01002 0.00000 0.06754 0.06878 1.03811 D35 -0.96260 0.00668 0.00000 0.03121 0.03012 -0.93248 D36 1.14995 0.00404 0.00000 0.02641 0.02524 1.17519 D37 -3.08039 0.00610 0.00000 0.03219 0.03122 -3.04917 D38 -3.08097 0.00167 0.00000 0.00630 0.00614 -3.07484 D39 -0.96842 -0.00096 0.00000 0.00150 0.00126 -0.96716 D40 1.08442 0.00110 0.00000 0.00728 0.00724 1.09166 D41 1.14999 0.00109 0.00000 0.00546 0.00494 1.15492 D42 -3.02065 -0.00154 0.00000 0.00066 0.00006 -3.02059 D43 -0.96781 0.00051 0.00000 0.00644 0.00604 -0.96176 Item Value Threshold Converged? Maximum Force 0.121317 0.000450 NO RMS Force 0.015013 0.000300 NO Maximum Displacement 0.167567 0.001800 NO RMS Displacement 0.036021 0.001200 NO Predicted change in Energy=-4.325599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293016 -1.249018 -0.007563 2 6 0 -0.778476 -1.243019 0.014083 3 6 0 -0.226924 0.145430 0.088673 4 6 0 -0.779630 0.954644 1.072044 5 6 0 -2.273598 0.947352 1.146062 6 6 0 -2.831747 -0.460622 1.166382 7 1 0 0.883246 0.155063 0.108851 8 1 0 -0.419661 -1.808582 0.914408 9 1 0 -0.381931 -1.768622 -0.893706 10 1 0 -2.667365 -0.797770 -0.963794 11 1 0 -2.663784 -2.306206 0.033011 12 1 0 -0.366000 1.984969 1.052589 13 1 0 -2.618637 1.507698 2.054095 14 1 0 -2.669008 1.488414 0.245972 15 1 0 -2.549324 -0.974459 2.122574 16 1 0 -3.951303 -0.420039 1.124440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514707 0.000000 3 C 2.494491 1.495849 0.000000 4 C 2.883057 2.439058 1.388284 0.000000 5 C 2.480981 2.883486 2.439267 1.495818 0.000000 6 C 1.513257 2.481101 2.883377 2.494607 1.514706 7 H 3.474713 2.173691 1.110394 2.081400 3.416019 8 H 2.161621 1.122138 2.130059 2.791030 3.329553 9 H 2.169674 1.121422 2.157010 3.382088 3.887875 10 H 1.121668 2.173107 2.820118 3.283159 2.766224 11 H 1.121054 2.164512 3.457153 3.906759 3.460747 12 H 3.911008 3.415924 2.081437 1.110422 2.173549 13 H 3.457737 3.887710 3.382153 2.156906 1.121412 14 H 2.774740 3.329957 2.791438 2.130036 1.122167 15 H 2.162998 2.766543 3.283969 2.820793 2.173237 16 H 2.172222 3.460783 3.906861 3.457167 2.164468 6 7 8 9 10 6 C 0.000000 7 H 3.911344 0.000000 8 H 2.774644 2.490459 0.000000 9 H 3.457807 2.511246 1.808949 0.000000 10 H 2.162947 3.829529 3.098638 2.484084 0.000000 11 H 2.172308 4.317987 2.461824 2.520843 1.808040 12 H 3.474733 2.408280 3.796447 4.228211 4.135906 13 H 2.169731 4.228094 4.139094 4.942334 3.798054 14 H 2.161569 3.796726 4.046796 4.139791 2.586538 15 H 1.121648 4.136839 2.586676 3.798188 3.093674 16 H 1.121076 4.973431 3.800613 4.316480 2.480302 11 12 13 14 15 11 H 0.000000 12 H 4.973282 0.000000 13 H 4.316559 2.511011 0.000000 14 H 3.800595 2.490189 1.808928 0.000000 15 H 2.480509 3.830142 2.484069 3.098662 0.000000 16 H 2.531115 4.317826 2.521196 2.461337 1.808093 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 0.698025 -1.197247 -0.277375 2 6 0 1.433419 0.053579 0.157328 3 6 0 0.674661 1.295539 -0.188193 4 6 0 -0.661644 1.302087 0.188075 5 6 0 -1.432842 0.067741 -0.157057 6 6 0 -0.709908 -1.190458 0.277264 7 1 0 1.207841 2.215386 0.132083 8 1 0 1.575034 0.030871 1.270263 9 1 0 2.451960 0.079490 -0.311171 10 1 0 0.658093 -1.252328 -1.396978 11 1 0 1.252368 -2.102105 0.084145 12 1 0 -1.185853 2.227069 -0.132315 13 1 0 -2.450894 0.103955 0.311794 14 1 0 -1.575136 0.046414 -1.269962 15 1 0 -0.670624 -1.246586 1.396818 16 1 0 -1.273063 -2.089615 -0.084926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7353119 4.7053655 2.6222892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4895120621 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000008 -0.003632 0.001330 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = 0.292445878741E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0014 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 -0.000880737 -0.002696151 -0.000594720 2 6 -0.002431528 0.004735333 -0.022864013 3 6 0.012076280 -0.021385498 0.097031943 4 6 -0.015426322 0.019130149 -0.097004973 5 6 0.003505709 -0.004001375 0.022841669 6 6 -0.002830099 0.000164485 0.000560951 7 1 -0.001206867 0.006852304 -0.023269166 8 1 0.001761980 -0.000794092 0.000827841 9 1 -0.000601543 -0.000326177 -0.000264457 10 1 0.000857080 -0.000344930 -0.000066833 11 1 -0.000327888 0.000327657 0.000309416 12 1 0.005933299 -0.003644284 0.023262748 13 1 -0.000532191 -0.000444765 0.000273000 14 1 -0.000088405 0.001925659 -0.000819229 15 1 -0.000002460 0.000929943 0.000068934 16 1 0.000193692 -0.000428258 -0.000293110 ------------------------------------------------------------------- Cartesian Forces: Max 0.097031943 RMS 0.021574443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029896650 RMS 0.006286856 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= -4.30D-02 DEPred=-4.33D-02 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.69D-01 DXNew= 5.0454D-01 1.4076D+00 Trust test= 9.94D-01 RLast= 4.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00754 0.00790 0.00904 0.01562 0.01735 Eigenvalues --- 0.02906 0.03431 0.04415 0.04521 0.05084 Eigenvalues --- 0.05427 0.05994 0.06175 0.07138 0.07991 Eigenvalues --- 0.07993 0.08782 0.09231 0.09287 0.09345 Eigenvalues --- 0.12100 0.12645 0.12666 0.16705 0.16731 Eigenvalues --- 0.22281 0.29329 0.29353 0.29514 0.30715 Eigenvalues --- 0.30841 0.31357 0.31383 0.31385 0.31386 Eigenvalues --- 0.31455 0.31463 0.31465 0.31467 0.31470 Eigenvalues --- 0.31474 0.40912 RFO step: Lambda=-2.01030410D-02 EMin= 7.54451901D-03 Quartic linear search produced a step of 0.58234. Iteration 1 RMS(Cart)= 0.04240765 RMS(Int)= 0.01588059 Iteration 2 RMS(Cart)= 0.00984287 RMS(Int)= 0.00796325 Iteration 3 RMS(Cart)= 0.00026532 RMS(Int)= 0.00795957 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00795957 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00795957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86238 0.00375 -0.00044 0.01552 0.01197 2.87435 R2 2.85964 0.00496 -0.00190 0.02383 0.01992 2.87956 R3 2.11965 -0.00037 -0.00012 -0.00142 -0.00154 2.11811 R4 2.11848 -0.00019 0.00014 -0.00101 -0.00087 2.11761 R5 2.82674 -0.00260 -0.02127 0.02053 0.00193 2.82868 R6 2.12053 0.00163 0.00041 0.00645 0.00686 2.12739 R7 2.11918 0.00015 0.00047 0.00000 0.00047 2.11965 R8 2.62348 -0.02990 -0.13993 0.06874 -0.06781 2.55566 R9 2.09834 -0.00157 -0.01153 0.00956 -0.00197 2.09637 R10 2.82669 -0.00258 -0.02125 0.02053 0.00195 2.82864 R11 2.09839 -0.00158 -0.01154 0.00954 -0.00200 2.09639 R12 2.86238 0.00376 -0.00040 0.01550 0.01198 2.87436 R13 2.11916 0.00016 0.00050 -0.00001 0.00049 2.11965 R14 2.12059 0.00162 0.00039 0.00643 0.00682 2.12741 R15 2.11961 -0.00037 -0.00012 -0.00141 -0.00154 2.11807 R16 2.11853 -0.00020 0.00011 -0.00100 -0.00090 2.11763 A1 1.92071 -0.00263 -0.01281 0.01897 0.00188 1.92259 A2 1.92228 0.00224 0.00747 0.00290 0.00850 1.93078 A3 1.91125 -0.00090 -0.00072 -0.01418 -0.01047 1.90078 A4 1.91022 -0.00062 0.00041 -0.00621 -0.00270 1.90752 A5 1.92356 0.00235 0.00647 0.00014 0.00601 1.92957 A6 1.87534 -0.00036 -0.00038 -0.00219 -0.00327 1.87207 A7 1.95311 -0.00102 0.00551 -0.00076 0.00004 1.95315 A8 1.90625 -0.00002 -0.00180 -0.00816 -0.00938 1.89687 A9 1.91787 0.00089 0.00332 0.00346 0.00834 1.92621 A10 1.88589 -0.00227 -0.01359 -0.00578 -0.01633 1.86956 A11 1.92306 0.00272 0.00630 0.01416 0.02003 1.94309 A12 1.87569 -0.00034 -0.00015 -0.00344 -0.00403 1.87166 A13 2.01480 0.01045 0.04267 0.06317 0.08469 2.09949 A14 1.95801 0.00082 0.02638 0.04388 0.03655 1.99455 A15 1.96071 0.00721 0.02800 0.11430 0.11298 2.07369 A16 2.01511 0.01043 0.04260 0.06306 0.08452 2.09963 A17 1.96074 0.00721 0.02800 0.11427 0.11296 2.07370 A18 1.95781 0.00083 0.02642 0.04391 0.03665 1.99446 A19 1.95328 -0.00103 0.00549 -0.00078 -0.00001 1.95327 A20 1.92297 0.00271 0.00629 0.01417 0.02004 1.94300 A21 1.88587 -0.00226 -0.01357 -0.00575 -0.01628 1.86959 A22 1.91796 0.00089 0.00331 0.00341 0.00828 1.92624 A23 1.90615 -0.00002 -0.00180 -0.00813 -0.00935 1.89680 A24 1.87563 -0.00034 -0.00014 -0.00342 -0.00401 1.87163 A25 1.92058 -0.00261 -0.01276 0.01901 0.00199 1.92257 A26 1.91031 -0.00062 0.00042 -0.00621 -0.00269 1.90761 A27 1.92342 0.00235 0.00646 0.00017 0.00603 1.92945 A28 1.92248 0.00223 0.00742 0.00284 0.00839 1.93087 A29 1.91117 -0.00090 -0.00072 -0.01417 -0.01047 1.90070 A30 1.87541 -0.00036 -0.00039 -0.00220 -0.00329 1.87213 D1 -0.93309 0.00445 0.01759 0.03585 0.05077 -0.88233 D2 1.15430 0.00096 0.00291 0.02277 0.02445 1.17875 D3 -3.07539 0.00105 0.00361 0.01580 0.01884 -3.05655 D4 1.17443 0.00343 0.01473 0.04221 0.05413 1.22856 D5 -3.02136 -0.00006 0.00005 0.02912 0.02782 -2.99354 D6 -0.96787 0.00002 0.00074 0.02215 0.02220 -0.94566 D7 -3.05009 0.00378 0.01825 0.03272 0.04884 -3.00125 D8 -0.96270 0.00029 0.00357 0.01963 0.02253 -0.94017 D9 1.09079 0.00038 0.00427 0.01267 0.01692 1.10771 D10 0.98295 0.00300 0.01257 0.04718 0.05380 1.03675 D11 -1.13203 0.00228 0.01121 0.03559 0.04386 -1.08816 D12 3.09230 0.00170 0.00763 0.04193 0.04593 3.13823 D13 -1.13181 0.00228 0.01120 0.03555 0.04380 -1.08801 D14 3.03640 0.00157 0.00984 0.02396 0.03387 3.07026 D15 0.97754 0.00098 0.00626 0.03030 0.03593 1.01347 D16 3.09258 0.00170 0.00760 0.04188 0.04585 3.13843 D17 0.97760 0.00098 0.00624 0.03030 0.03592 1.01352 D18 -1.08126 0.00040 0.00266 0.03664 0.03798 -1.04328 D19 0.86116 -0.01349 -0.06013 -0.17120 -0.23207 0.62908 D20 3.13765 0.00761 0.03231 0.09701 0.12942 -3.01612 D21 -1.23815 -0.01135 -0.05236 -0.15683 -0.21005 -1.44821 D22 1.03834 0.00975 0.04008 0.11138 0.15144 1.18978 D23 3.00050 -0.01113 -0.04785 -0.15721 -0.20662 2.79388 D24 -1.00619 0.00997 0.04460 0.11101 0.15488 -0.85132 D25 -0.82216 0.01707 0.08264 0.21725 0.31365 -0.50851 D26 -3.09738 -0.00101 -0.00907 -0.01748 -0.02680 -3.12418 D27 -3.09735 -0.00100 -0.00902 -0.01746 -0.02677 -3.12412 D28 0.91062 -0.01907 -0.10073 -0.25219 -0.36723 0.54339 D29 0.86076 -0.01350 -0.06017 -0.17118 -0.23208 0.62868 D30 3.00027 -0.01114 -0.04790 -0.15727 -0.20673 2.79355 D31 -1.23852 -0.01136 -0.05240 -0.15685 -0.21010 -1.44861 D32 3.13739 0.00760 0.03228 0.09697 0.12937 -3.01643 D33 -1.00629 0.00996 0.04455 0.11089 0.15472 -0.85157 D34 1.03811 0.00975 0.04006 0.11131 0.15135 1.18946 D35 -0.93248 0.00444 0.01754 0.03574 0.05061 -0.88187 D36 1.17519 0.00342 0.01470 0.04209 0.05399 1.22918 D37 -3.04917 0.00376 0.01818 0.03254 0.04860 -3.00057 D38 -3.07484 0.00104 0.00357 0.01574 0.01875 -3.05609 D39 -0.96716 0.00002 0.00073 0.02208 0.02212 -0.94504 D40 1.09166 0.00037 0.00422 0.01254 0.01674 1.10840 D41 1.15492 0.00095 0.00288 0.02270 0.02435 1.17928 D42 -3.02059 -0.00007 0.00004 0.02905 0.02772 -2.99286 D43 -0.96176 0.00028 0.00352 0.01950 0.02234 -0.93942 Item Value Threshold Converged? Maximum Force 0.029897 0.000450 NO RMS Force 0.006287 0.000300 NO Maximum Displacement 0.190696 0.001800 NO RMS Displacement 0.044809 0.001200 NO Predicted change in Energy=-3.768044D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.288229 -1.244101 -0.015473 2 6 0 -0.767814 -1.271935 0.018055 3 6 0 -0.187806 0.097296 0.189585 4 6 0 -0.810114 1.008738 0.971243 5 6 0 -2.296629 0.967877 1.142034 6 6 0 -2.825367 -0.457946 1.174233 7 1 0 0.916570 0.140160 0.093771 8 1 0 -0.437786 -1.884818 0.902820 9 1 0 -0.366227 -1.772873 -0.901691 10 1 0 -2.653677 -0.774297 -0.965233 11 1 0 -2.671177 -2.297058 0.003454 12 1 0 -0.367630 2.021448 1.067754 13 1 0 -2.616966 1.523861 2.062043 14 1 0 -2.746561 1.499371 0.257473 15 1 0 -2.522298 -0.970181 2.123988 16 1 0 -3.945445 -0.430308 1.154066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521039 0.000000 3 C 2.500633 1.496871 0.000000 4 C 2.869444 2.472210 1.352399 0.000000 5 C 2.496545 2.935534 2.472287 1.496852 0.000000 6 C 1.523796 2.496567 2.869590 2.500722 1.521043 7 H 3.492685 2.199294 1.109353 2.122693 3.479744 8 H 2.162850 1.125768 2.121314 2.918215 3.413267 9 H 2.181530 1.121671 2.172613 3.382644 3.926191 10 H 1.120853 2.184257 2.858985 3.213701 2.757395 11 H 1.120592 2.161916 3.454664 3.915157 3.477996 12 H 3.940290 3.479710 2.122706 1.109364 2.199219 13 H 3.476456 3.926031 3.382603 2.172535 1.121672 14 H 2.794853 3.413634 2.918501 2.121324 1.125777 15 H 2.169588 2.757576 3.214230 2.859461 2.184315 16 H 2.185508 3.477959 3.915155 3.454646 2.161865 6 7 8 9 10 6 C 0.000000 7 H 3.940459 0.000000 8 H 2.794668 2.566978 0.000000 9 H 3.476472 2.509225 1.809396 0.000000 10 H 2.169532 3.834630 3.103716 2.496722 0.000000 11 H 2.185596 4.338216 2.442710 2.531176 1.804844 12 H 3.492736 2.477308 3.910376 4.274996 4.144301 13 H 2.181558 4.274880 4.208529 4.971720 3.800957 14 H 2.162811 3.910599 4.147247 4.209185 2.583254 15 H 1.120835 4.144931 2.583216 3.801012 3.098212 16 H 1.120601 5.008877 3.805575 4.340441 2.505678 11 12 13 14 15 11 H 0.000000 12 H 5.008848 0.000000 13 H 4.340524 2.509126 0.000000 14 H 3.805664 2.566794 1.809383 0.000000 15 H 2.505879 3.835110 2.496607 3.103685 0.000000 16 H 2.536222 4.338124 2.531413 2.442307 1.804871 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 0.698394 -1.188440 -0.303022 2 6 0 1.461311 0.051377 0.137855 3 6 0 0.671323 1.302721 -0.087268 4 6 0 -0.669779 1.303460 0.087169 5 6 0 -1.461267 0.053031 -0.137640 6 6 0 -0.699741 -1.187757 0.302924 7 1 0 1.235679 2.238778 0.102374 8 1 0 1.659100 -0.021175 1.243734 9 1 0 2.457433 0.099816 -0.375506 10 1 0 0.617743 -1.225882 -1.420343 11 1 0 1.266795 -2.098544 0.020023 12 1 0 -1.233133 2.240105 -0.102609 13 1 0 -2.457150 0.102731 0.376068 14 1 0 -1.659570 -0.019335 -1.243448 15 1 0 -0.619241 -1.225758 1.420218 16 1 0 -1.269102 -2.097095 -0.020619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7231317 4.6406099 2.5882624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1438905133 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000010 -0.005886 -0.002193 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.205636244726E-02 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 0.9999 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 0.001228547 0.001285921 0.004329203 2 6 -0.002725027 0.009178502 -0.007163713 3 6 0.007640228 -0.017844283 0.046273241 4 6 -0.013789463 0.013651820 -0.046265923 5 6 0.007539409 -0.005886231 0.007161634 6 6 0.001642591 0.000680784 -0.004345716 7 1 -0.005791065 0.003972294 -0.011785497 8 1 0.000827805 -0.000727653 -0.000818646 9 1 -0.001018337 0.002280985 0.000221890 10 1 0.001543691 0.000115035 0.000123322 11 1 -0.001016504 0.000699918 0.001177972 12 1 0.001583577 -0.006849377 0.011778721 13 1 0.001746658 -0.001783124 -0.000220323 14 1 -0.000369685 0.001035414 0.000819429 15 1 0.000675877 0.001393849 -0.000119970 16 1 0.000281697 -0.001203851 -0.001165625 ------------------------------------------------------------------- Cartesian Forces: Max 0.046273241 RMS 0.010962162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012081884 RMS 0.003262816 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.13D-02 DEPred=-3.77D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 8.4853D-01 2.5654D+00 Trust test= 8.31D-01 RLast= 8.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00702 0.00831 0.00911 0.02056 Eigenvalues --- 0.03243 0.03426 0.04286 0.04532 0.05060 Eigenvalues --- 0.05445 0.06011 0.06177 0.07283 0.08015 Eigenvalues --- 0.08019 0.09018 0.09292 0.09363 0.10984 Eigenvalues --- 0.12132 0.13244 0.14565 0.17313 0.17445 Eigenvalues --- 0.22116 0.29223 0.29340 0.29850 0.30842 Eigenvalues --- 0.31047 0.31348 0.31383 0.31385 0.31388 Eigenvalues --- 0.31461 0.31464 0.31466 0.31469 0.31474 Eigenvalues --- 0.31904 0.38802 RFO step: Lambda=-8.48218913D-03 EMin= 6.78880579D-03 Quartic linear search produced a step of 1.22790. Iteration 1 RMS(Cart)= 0.05166015 RMS(Int)= 0.04882945 Iteration 2 RMS(Cart)= 0.02052691 RMS(Int)= 0.01901849 Iteration 3 RMS(Cart)= 0.00161241 RMS(Int)= 0.01897172 Iteration 4 RMS(Cart)= 0.00002417 RMS(Int)= 0.01897170 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.01897170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87435 -0.00338 0.01469 -0.03607 -0.02943 2.84492 R2 2.87956 -0.00620 0.02446 -0.06182 -0.04171 2.83785 R3 2.11811 -0.00056 -0.00189 -0.00245 -0.00434 2.11376 R4 2.11761 -0.00029 -0.00107 -0.00129 -0.00236 2.11525 R5 2.82868 -0.00886 0.00237 -0.05187 -0.04361 2.78506 R6 2.12739 0.00000 0.00842 -0.00616 0.00226 2.12965 R7 2.11965 -0.00157 0.00058 -0.01132 -0.01075 2.10890 R8 2.55566 -0.01208 -0.08327 0.03790 -0.03529 2.52037 R9 2.09637 -0.00459 -0.00242 -0.02478 -0.02720 2.06918 R10 2.82864 -0.00885 0.00240 -0.05182 -0.04355 2.78509 R11 2.09639 -0.00460 -0.00246 -0.02477 -0.02722 2.06917 R12 2.87436 -0.00338 0.01471 -0.03608 -0.02943 2.84492 R13 2.11965 -0.00156 0.00060 -0.01134 -0.01074 2.10892 R14 2.12741 -0.00001 0.00838 -0.00614 0.00224 2.12965 R15 2.11807 -0.00056 -0.00189 -0.00243 -0.00431 2.11376 R16 2.11763 -0.00029 -0.00110 -0.00125 -0.00235 2.11527 A1 1.92259 -0.00132 0.00231 0.00456 -0.00267 1.91993 A2 1.93078 0.00012 0.01043 -0.02143 -0.01347 1.91731 A3 1.90078 0.00073 -0.01285 0.02223 0.01753 1.91831 A4 1.90752 0.00025 -0.00332 0.00157 0.00486 1.91238 A5 1.92957 0.00010 0.00739 -0.01797 -0.01160 1.91797 A6 1.87207 0.00017 -0.00401 0.01089 0.00541 1.87748 A7 1.95315 0.00035 0.00005 0.00576 0.00298 1.95613 A8 1.89687 0.00007 -0.01152 0.02536 0.01150 1.90837 A9 1.92621 0.00007 0.01024 -0.02439 -0.01095 1.91525 A10 1.86956 -0.00053 -0.02006 0.03130 0.01541 1.88497 A11 1.94309 -0.00015 0.02460 -0.04233 -0.02077 1.92232 A12 1.87166 0.00017 -0.00495 0.00809 0.00307 1.87473 A13 2.09949 0.00249 0.10399 -0.01137 0.04200 2.14149 A14 1.99455 -0.00020 0.04488 0.03247 0.00029 1.99484 A15 2.07369 0.00228 0.13873 0.01123 0.07314 2.14683 A16 2.09963 0.00248 0.10378 -0.01131 0.04186 2.14148 A17 2.07370 0.00228 0.13871 0.01117 0.07310 2.14680 A18 1.99446 -0.00020 0.04500 0.03245 0.00042 1.99488 A19 1.95327 0.00035 -0.00001 0.00576 0.00291 1.95618 A20 1.94300 -0.00015 0.02460 -0.04228 -0.02070 1.92230 A21 1.86959 -0.00053 -0.01999 0.03123 0.01539 1.88498 A22 1.92624 0.00006 0.01017 -0.02440 -0.01105 1.91519 A23 1.89680 0.00007 -0.01148 0.02539 0.01159 1.90839 A24 1.87163 0.00017 -0.00492 0.00808 0.00309 1.87472 A25 1.92257 -0.00132 0.00244 0.00448 -0.00257 1.91999 A26 1.90761 0.00025 -0.00331 0.00147 0.00475 1.91236 A27 1.92945 0.00010 0.00740 -0.01786 -0.01147 1.91798 A28 1.93087 0.00012 0.01030 -0.02141 -0.01359 1.91728 A29 1.90070 0.00073 -0.01285 0.02230 0.01759 1.91829 A30 1.87213 0.00016 -0.00404 0.01087 0.00536 1.87749 D1 -0.88233 0.00109 0.06234 -0.00608 0.05074 -0.83159 D2 1.17875 0.00069 0.03003 0.05208 0.07922 1.25798 D3 -3.05655 0.00098 0.02313 0.06293 0.08340 -2.97315 D4 1.22856 0.00060 0.06647 -0.01512 0.04638 1.27494 D5 -2.99354 0.00020 0.03416 0.04304 0.07486 -2.91868 D6 -0.94566 0.00049 0.02726 0.05390 0.07904 -0.86663 D7 -3.00125 0.00132 0.05997 -0.00093 0.05556 -2.94569 D8 -0.94017 0.00092 0.02766 0.05723 0.08404 -0.85613 D9 1.10771 0.00121 0.02077 0.06808 0.08822 1.19593 D10 1.03675 0.00035 0.06606 0.00150 0.05811 1.09486 D11 -1.08816 0.00088 0.05386 0.02428 0.07354 -1.01462 D12 3.13823 0.00047 0.05640 0.02072 0.07096 -3.07400 D13 -1.08801 0.00088 0.05379 0.02419 0.07337 -1.01463 D14 3.07026 0.00141 0.04159 0.04697 0.08881 -3.12411 D15 1.01347 0.00100 0.04412 0.04340 0.08622 1.09969 D16 3.13843 0.00046 0.05630 0.02060 0.07073 -3.07402 D17 1.01352 0.00099 0.04410 0.04338 0.08617 1.09969 D18 -1.04328 0.00058 0.04664 0.03981 0.08358 -0.95969 D19 0.62908 -0.00583 -0.28496 -0.00039 -0.28094 0.34814 D20 -3.01612 0.00397 0.15891 0.06873 0.21597 -2.80014 D21 -1.44821 -0.00579 -0.25792 -0.05442 -0.30685 -1.75505 D22 1.18978 0.00401 0.18596 0.01469 0.19007 1.37985 D23 2.79388 -0.00560 -0.25371 -0.05974 -0.30818 2.48570 D24 -0.85132 0.00420 0.19017 0.00937 0.18873 -0.66259 D25 -0.50851 0.00820 0.38513 -0.00008 0.40405 -0.10445 D26 -3.12418 -0.00135 -0.03291 -0.07778 -0.11460 3.04441 D27 -3.12412 -0.00134 -0.03287 -0.07781 -0.11466 3.04441 D28 0.54339 -0.01089 -0.45092 -0.15551 -0.63331 -0.08991 D29 0.62868 -0.00583 -0.28497 -0.00035 -0.28090 0.34778 D30 2.79355 -0.00560 -0.25384 -0.05968 -0.30826 2.48529 D31 -1.44861 -0.00579 -0.25798 -0.05438 -0.30686 -1.75548 D32 -3.01643 0.00397 0.15885 0.06872 0.21594 -2.80050 D33 -0.85157 0.00420 0.18998 0.00939 0.18857 -0.66299 D34 1.18946 0.00401 0.18584 0.01468 0.18997 1.37943 D35 -0.88187 0.00108 0.06215 -0.00605 0.05061 -0.83126 D36 1.22918 0.00060 0.06629 -0.01525 0.04608 1.27526 D37 -3.00057 0.00131 0.05968 -0.00104 0.05517 -2.94540 D38 -3.05609 0.00097 0.02302 0.06291 0.08329 -2.97280 D39 -0.94504 0.00049 0.02717 0.05371 0.07876 -0.86628 D40 1.10840 0.00120 0.02056 0.06792 0.08785 1.19625 D41 1.17928 0.00068 0.02990 0.05205 0.07908 1.25836 D42 -2.99286 0.00020 0.03404 0.04284 0.07455 -2.91831 D43 -0.93942 0.00091 0.02743 0.05706 0.08364 -0.85578 Item Value Threshold Converged? Maximum Force 0.012082 0.000450 NO RMS Force 0.003263 0.000300 NO Maximum Displacement 0.239156 0.001800 NO RMS Displacement 0.061152 0.001200 NO Predicted change in Energy=-1.065428D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269669 -1.227129 -0.004198 2 6 0 -0.766738 -1.286825 0.059566 3 6 0 -0.170189 0.036186 0.316141 4 6 0 -0.860493 1.047542 0.844781 5 6 0 -2.310109 0.974398 1.100468 6 6 0 -2.802769 -0.446806 1.162884 7 1 0 0.887052 0.114470 0.042181 8 1 0 -0.455690 -1.976949 0.894447 9 1 0 -0.365757 -1.711244 -0.891488 10 1 0 -2.590352 -0.739857 -0.958606 11 1 0 -2.693066 -2.263265 0.005118 12 1 0 -0.402203 2.003308 1.119392 13 1 0 -2.559583 1.501787 2.051814 14 1 0 -2.838775 1.516405 0.265734 15 1 0 -2.466858 -0.923709 2.117287 16 1 0 -3.921959 -0.463079 1.152602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505466 0.000000 3 C 2.471113 1.473791 0.000000 4 C 2.807252 2.464674 1.333724 0.000000 5 C 2.463462 2.928924 2.464684 1.473808 0.000000 6 C 1.501725 2.463404 2.807265 2.471174 1.505468 7 H 3.430295 2.167706 1.094961 2.137453 3.475814 8 H 2.158775 1.126964 2.113922 3.051865 3.491671 9 H 2.155581 1.115984 2.133103 3.297013 3.867953 10 H 1.118555 2.159031 2.843310 3.072362 2.693880 11 H 1.119344 2.160356 3.427700 3.876184 3.439319 12 H 3.896871 3.475786 2.137431 1.094957 2.167745 13 H 3.429025 3.867777 3.296930 2.133113 1.115991 14 H 2.814911 3.491982 3.052039 2.113937 1.126961 15 H 2.152126 2.693784 3.072494 2.843503 2.159006 16 H 2.156854 3.439287 3.876172 3.427725 2.160352 6 7 8 9 10 6 C 0.000000 7 H 3.896894 0.000000 8 H 2.814636 2.627422 0.000000 9 H 3.429034 2.403019 1.807830 0.000000 10 H 2.152143 3.718035 3.085609 2.428357 0.000000 11 H 2.156845 4.297935 2.424610 2.554407 1.805571 12 H 3.430404 2.527898 3.986968 4.224081 4.078116 13 H 2.155540 4.224046 4.226993 4.878469 3.753471 14 H 2.158790 3.987128 4.275266 4.227612 2.579039 15 H 1.118552 4.078308 2.578652 3.753340 3.083856 16 H 1.119355 4.969223 3.791235 4.287515 2.511370 11 12 13 14 15 11 H 0.000000 12 H 4.969236 0.000000 13 H 4.287470 2.403169 0.000000 14 H 3.791446 2.627298 1.807829 0.000000 15 H 2.511342 3.718337 2.428151 3.085568 0.000000 16 H 2.463243 4.298006 2.554477 2.424496 1.805579 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 0.678747 -1.162636 -0.321178 2 6 0 1.459172 0.045235 0.124258 3 6 0 0.666316 1.283782 0.027081 4 6 0 -0.666305 1.283800 -0.027150 5 6 0 -1.459203 0.045243 -0.124104 6 6 0 -0.678714 -1.162686 0.321067 7 1 0 1.263946 2.201108 0.010019 8 1 0 1.769087 -0.086409 1.199745 9 1 0 2.390973 0.136834 -0.483012 10 1 0 0.566727 -1.153333 -1.434071 11 1 0 1.230820 -2.096348 -0.044902 12 1 0 -1.263871 2.201166 -0.010246 13 1 0 -2.390796 0.136831 0.483500 14 1 0 -1.769503 -0.086355 -1.199481 15 1 0 -0.566672 -1.153566 1.433956 16 1 0 -1.230794 -2.096363 0.044642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8715897 4.6816526 2.6470224 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9881335285 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000004 -0.007890 -0.000283 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.143992261827E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 0.9993 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 -0.004903173 -0.008642477 -0.005337477 2 6 0.003877148 -0.008660652 -0.000762027 3 6 0.005264351 0.003319321 -0.000714998 4 6 0.004995891 0.003681858 0.000720669 5 6 -0.006638569 0.006770579 0.000763247 6 6 -0.009846754 -0.001411781 0.005326731 7 1 0.005005041 0.002831874 0.002125397 8 1 0.000496726 -0.000613216 -0.000861049 9 1 0.001787254 -0.002122379 -0.003676484 10 1 -0.000808663 0.000464361 -0.002510654 11 1 -0.000426253 -0.001647784 -0.000581998 12 1 0.004458846 0.003631706 -0.002119021 13 1 -0.001323867 0.002438126 0.003674500 14 1 -0.000389051 0.000683993 0.000859122 15 1 0.000134594 -0.000926771 0.002513278 16 1 -0.001683521 0.000203242 0.000580763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009846754 RMS 0.003694132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014818153 RMS 0.003582354 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.23D-02 DEPred=-1.07D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.4270D+00 3.7232D+00 Trust test= 1.16D+00 RLast= 1.24D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.00572 0.00667 0.00844 0.01671 Eigenvalues --- 0.03129 0.03196 0.04304 0.04539 0.05083 Eigenvalues --- 0.05431 0.05922 0.06167 0.07310 0.07982 Eigenvalues --- 0.07988 0.09248 0.09310 0.09339 0.11643 Eigenvalues --- 0.12120 0.14963 0.16000 0.18233 0.18516 Eigenvalues --- 0.21985 0.29012 0.29183 0.29722 0.30842 Eigenvalues --- 0.31041 0.31372 0.31383 0.31385 0.31410 Eigenvalues --- 0.31464 0.31465 0.31469 0.31473 0.31482 Eigenvalues --- 0.33101 0.42550 RFO step: Lambda=-3.01308921D-03 EMin= 5.64498448D-03 Quartic linear search produced a step of -0.14076. Iteration 1 RMS(Cart)= 0.02956053 RMS(Int)= 0.00153722 Iteration 2 RMS(Cart)= 0.00050306 RMS(Int)= 0.00147239 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00147239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84492 0.01242 0.00414 0.02660 0.03134 2.87626 R2 2.83785 0.01482 0.00587 0.02924 0.03554 2.87339 R3 2.11376 0.00258 0.00061 0.00625 0.00686 2.12062 R4 2.11525 0.00168 0.00033 0.00416 0.00449 2.11975 R5 2.78506 0.01390 0.00614 0.02509 0.03077 2.81583 R6 2.12965 -0.00013 -0.00032 -0.00109 -0.00141 2.12824 R7 2.10890 0.00458 0.00151 0.00993 0.01145 2.12035 R8 2.52037 0.00732 0.00497 0.00943 0.01357 2.53394 R9 2.06918 0.00450 0.00383 0.00559 0.00942 2.07859 R10 2.78509 0.01388 0.00613 0.02505 0.03072 2.81581 R11 2.06917 0.00450 0.00383 0.00559 0.00942 2.07859 R12 2.84492 0.01242 0.00414 0.02659 0.03134 2.87626 R13 2.10892 0.00458 0.00151 0.00993 0.01144 2.12036 R14 2.12965 -0.00012 -0.00031 -0.00109 -0.00141 2.12824 R15 2.11376 0.00258 0.00061 0.00626 0.00687 2.12063 R16 2.11527 0.00167 0.00033 0.00415 0.00448 2.11975 A1 1.91993 0.00023 0.00038 0.00730 0.00827 1.92820 A2 1.91731 -0.00048 0.00190 -0.00968 -0.00773 1.90959 A3 1.91831 0.00003 -0.00247 0.00456 0.00161 1.91991 A4 1.91238 -0.00024 -0.00068 -0.00295 -0.00401 1.90837 A5 1.91797 0.00071 0.00163 0.00377 0.00541 1.92338 A6 1.87748 -0.00027 -0.00076 -0.00330 -0.00397 1.87351 A7 1.95613 -0.00033 -0.00042 0.00820 0.00727 1.96340 A8 1.90837 -0.00003 -0.00162 -0.00122 -0.00243 1.90595 A9 1.91525 0.00049 0.00154 0.00164 0.00308 1.91833 A10 1.88497 -0.00010 -0.00217 -0.00050 -0.00271 1.88226 A11 1.92232 0.00050 0.00292 -0.00230 0.00098 1.92330 A12 1.87473 -0.00055 -0.00043 -0.00650 -0.00702 1.86771 A13 2.14149 0.00077 -0.00591 0.00717 0.00457 2.14606 A14 1.99484 0.00313 -0.00004 0.01402 0.02024 2.01508 A15 2.14683 -0.00390 -0.01029 -0.02083 -0.02491 2.12192 A16 2.14148 0.00077 -0.00589 0.00719 0.00460 2.14608 A17 2.14680 -0.00389 -0.01029 -0.02082 -0.02489 2.12191 A18 1.99488 0.00312 -0.00006 0.01399 0.02019 2.01507 A19 1.95618 -0.00033 -0.00041 0.00818 0.00726 1.96345 A20 1.92230 0.00050 0.00291 -0.00230 0.00097 1.92327 A21 1.88498 -0.00010 -0.00217 -0.00052 -0.00273 1.88225 A22 1.91519 0.00049 0.00156 0.00167 0.00312 1.91831 A23 1.90839 -0.00003 -0.00163 -0.00121 -0.00244 1.90596 A24 1.87472 -0.00055 -0.00044 -0.00649 -0.00701 1.86771 A25 1.91999 0.00023 0.00036 0.00727 0.00822 1.92821 A26 1.91236 -0.00024 -0.00067 -0.00295 -0.00399 1.90837 A27 1.91798 0.00071 0.00161 0.00378 0.00540 1.92337 A28 1.91728 -0.00047 0.00191 -0.00966 -0.00769 1.90959 A29 1.91829 0.00003 -0.00248 0.00457 0.00161 1.91990 A30 1.87749 -0.00027 -0.00075 -0.00332 -0.00398 1.87351 D1 -0.83159 0.00124 -0.00714 0.04108 0.03430 -0.79729 D2 1.25798 0.00088 -0.01115 0.04486 0.03389 1.29187 D3 -2.97315 0.00048 -0.01174 0.03722 0.02576 -2.94739 D4 1.27494 0.00078 -0.00653 0.03590 0.02962 1.30456 D5 -2.91868 0.00043 -0.01054 0.03968 0.02922 -2.88947 D6 -0.86663 0.00002 -0.01112 0.03204 0.02108 -0.84554 D7 -2.94569 0.00019 -0.00782 0.02876 0.02110 -2.92459 D8 -0.85613 -0.00017 -0.01183 0.03254 0.02070 -0.83543 D9 1.19593 -0.00057 -0.01242 0.02490 0.01256 1.20849 D10 1.09486 -0.00114 -0.00818 -0.02278 -0.03062 1.06424 D11 -1.01462 -0.00054 -0.01035 -0.01354 -0.02373 -1.03836 D12 -3.07400 -0.00049 -0.00999 -0.00998 -0.01970 -3.09370 D13 -1.01463 -0.00054 -0.01033 -0.01353 -0.02371 -1.03834 D14 -3.12411 0.00006 -0.01250 -0.00430 -0.01682 -3.14093 D15 1.09969 0.00010 -0.01214 -0.00074 -0.01278 1.08691 D16 -3.07402 -0.00049 -0.00996 -0.00999 -0.01967 -3.09369 D17 1.09969 0.00010 -0.01213 -0.00075 -0.01278 1.08690 D18 -0.95969 0.00015 -0.01177 0.00281 -0.00874 -0.96844 D19 0.34814 -0.00063 0.03954 -0.08899 -0.04963 0.29852 D20 -2.80014 -0.00101 -0.03040 -0.03024 -0.05973 -2.85987 D21 -1.75505 -0.00031 0.04319 -0.09220 -0.04929 -1.80434 D22 1.37985 -0.00069 -0.02675 -0.03345 -0.05939 1.32046 D23 2.48570 0.00013 0.04338 -0.08285 -0.03986 2.44584 D24 -0.66259 -0.00025 -0.02657 -0.02409 -0.04996 -0.71255 D25 -0.10445 0.00061 -0.05687 0.11832 0.06036 -0.04409 D26 3.04441 0.00100 0.01613 0.05440 0.07096 3.11536 D27 3.04441 0.00100 0.01614 0.05432 0.07089 3.11530 D28 -0.08991 0.00138 0.08914 -0.00960 0.08148 -0.00843 D29 0.34778 -0.00062 0.03954 -0.08887 -0.04951 0.29827 D30 2.48529 0.00014 0.04339 -0.08270 -0.03970 2.44558 D31 -1.75548 -0.00031 0.04319 -0.09206 -0.04914 -1.80462 D32 -2.80050 -0.00101 -0.03039 -0.03018 -0.05968 -2.86017 D33 -0.66299 -0.00025 -0.02654 -0.02402 -0.04987 -0.71286 D34 1.37943 -0.00069 -0.02674 -0.03338 -0.05931 1.32012 D35 -0.83126 0.00124 -0.00712 0.04097 0.03421 -0.79705 D36 1.27526 0.00078 -0.00649 0.03578 0.02955 1.30481 D37 -2.94540 0.00019 -0.00777 0.02865 0.02105 -2.92435 D38 -2.97280 0.00048 -0.01172 0.03711 0.02566 -2.94714 D39 -0.86628 0.00002 -0.01109 0.03192 0.02101 -0.84528 D40 1.19625 -0.00057 -0.01237 0.02479 0.01250 1.20875 D41 1.25836 0.00088 -0.01113 0.04472 0.03377 1.29213 D42 -2.91831 0.00042 -0.01049 0.03953 0.02911 -2.88919 D43 -0.85578 -0.00017 -0.01177 0.03240 0.02061 -0.83517 Item Value Threshold Converged? Maximum Force 0.014818 0.000450 NO RMS Force 0.003582 0.000300 NO Maximum Displacement 0.120271 0.001800 NO RMS Displacement 0.029507 0.001200 NO Predicted change in Energy=-1.977487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.278058 -1.247666 -0.006315 2 6 0 -0.757653 -1.296025 0.045396 3 6 0 -0.154121 0.036938 0.326951 4 6 0 -0.853933 1.062198 0.834035 5 6 0 -2.315366 0.986199 1.114607 6 6 0 -2.824954 -0.447123 1.165030 7 1 0 0.919684 0.125946 0.105825 8 1 0 -0.437057 -1.999905 0.864014 9 1 0 -0.355427 -1.707739 -0.917766 10 1 0 -2.603498 -0.769138 -0.967773 11 1 0 -2.695752 -2.288631 0.007270 12 1 0 -0.379633 2.029522 1.055850 13 1 0 -2.552604 1.510217 2.077990 14 1 0 -2.853302 1.542021 0.296043 15 1 0 -2.498936 -0.925258 2.126490 16 1 0 -3.946547 -0.456323 1.150473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522052 0.000000 3 C 2.504473 1.490072 0.000000 4 C 2.840738 2.488461 1.340906 0.000000 5 C 2.499602 2.962808 2.488469 1.490062 0.000000 6 C 1.520531 2.499589 2.840781 2.504502 1.522050 7 H 3.482088 2.199798 1.099943 2.133676 3.496173 8 H 2.170857 1.126217 2.125375 3.090495 3.536617 9 H 2.176906 1.122041 2.152613 3.315097 3.902462 10 H 1.122186 2.170544 2.885397 3.108260 2.738710 11 H 1.121722 2.177831 3.459820 3.912019 3.477844 12 H 3.933468 3.496166 2.133668 1.099944 2.199781 13 H 3.467798 3.902343 3.315027 2.152586 1.122044 14 H 2.864381 3.536817 3.090600 2.125358 1.126215 15 H 2.168315 2.738701 3.108427 2.885560 2.170547 16 H 2.179045 3.477835 3.912031 3.459812 2.177822 6 7 8 9 10 6 C 0.000000 7 H 3.933527 0.000000 8 H 2.864226 2.633408 0.000000 9 H 3.467817 2.456837 1.807419 0.000000 10 H 2.168314 3.790329 3.092522 2.436657 0.000000 11 H 2.179048 4.348709 2.432915 2.582683 1.807783 12 H 3.482138 2.492864 4.034399 4.226448 4.107690 13 H 2.176890 4.226396 4.274369 4.915016 3.804565 14 H 2.170861 4.034461 4.325052 4.274770 2.645957 15 H 1.122188 4.107928 2.645761 3.804523 3.099962 16 H 1.121725 5.011040 3.844635 4.328948 2.527567 11 12 13 14 15 11 H 0.000000 12 H 5.011024 0.000000 13 H 4.328928 2.456877 0.000000 14 H 3.844750 2.633249 1.807419 0.000000 15 H 2.527570 3.790572 2.436550 3.092504 0.000000 16 H 2.495746 4.348707 2.582760 2.432820 1.807785 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 0.690448 -1.180638 -0.318159 2 6 0 1.476844 0.048010 0.116178 3 6 0 0.669331 1.297990 0.040092 4 6 0 -0.669173 1.298056 -0.040128 5 6 0 -1.476847 0.048184 -0.116064 6 6 0 -0.690571 -1.180605 0.318081 7 1 0 1.244567 2.235034 0.070523 8 1 0 1.809478 -0.083522 1.184081 9 1 0 2.404731 0.147738 -0.506764 10 1 0 0.584958 -1.180193 -1.435376 11 1 0 1.247265 -2.112388 -0.035219 12 1 0 -1.244292 2.235168 -0.070726 13 1 0 -2.404581 0.148040 0.507090 14 1 0 -1.809742 -0.083263 -1.183896 15 1 0 -0.585080 -1.180350 1.435299 16 1 0 -1.247493 -2.112252 0.034994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7620689 4.5926103 2.5841388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1196032580 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000120 0.000028 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.158273499912E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-08 -V/T= 0.9993 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 0.002177442 0.002417399 0.002460459 2 6 -0.001072174 0.002688315 0.002520915 3 6 -0.006800224 0.000124877 0.000734946 4 6 -0.002355356 -0.006377055 -0.000744271 5 6 0.002109445 -0.001975012 -0.002516220 6 6 0.003045618 0.001145015 -0.002457642 7 1 0.000262312 0.000147512 0.000426300 8 1 -0.000215401 0.000086265 -0.000855417 9 1 -0.000676618 0.001071696 -0.000016308 10 1 0.000119172 -0.000263902 0.000650930 11 1 0.001082748 0.001228860 0.000796365 12 1 0.000233892 0.000190810 -0.000423690 13 1 0.000749501 -0.001019695 0.000015799 14 1 0.000000130 -0.000233119 0.000854045 15 1 -0.000201614 0.000208179 -0.000652277 16 1 0.001541127 0.000559856 -0.000793936 ------------------------------------------------------------------- Cartesian Forces: Max 0.006800224 RMS 0.001877607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006471298 RMS 0.001511627 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.43D-03 DEPred=-1.98D-03 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 2.4000D+00 8.3198D-01 Trust test= 7.22D-01 RLast= 2.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00565 0.00654 0.00817 0.01652 Eigenvalues --- 0.03081 0.03152 0.04230 0.04520 0.05081 Eigenvalues --- 0.05427 0.05898 0.06117 0.07392 0.08064 Eigenvalues --- 0.08068 0.09336 0.09398 0.09464 0.11714 Eigenvalues --- 0.12185 0.14599 0.15998 0.18515 0.18774 Eigenvalues --- 0.21986 0.28954 0.29185 0.29867 0.30842 Eigenvalues --- 0.31029 0.31364 0.31375 0.31383 0.31385 Eigenvalues --- 0.31423 0.31465 0.31467 0.31474 0.31518 Eigenvalues --- 0.33041 0.58252 RFO step: Lambda=-3.59236345D-04 EMin= 5.56439736D-03 Quartic linear search produced a step of -0.18816. Iteration 1 RMS(Cart)= 0.01222589 RMS(Int)= 0.00009865 Iteration 2 RMS(Cart)= 0.00010356 RMS(Int)= 0.00002527 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87626 -0.00510 -0.00590 -0.00319 -0.00909 2.86718 R2 2.87339 -0.00522 -0.00669 -0.00087 -0.00759 2.86580 R3 2.12062 -0.00070 -0.00129 0.00011 -0.00118 2.11944 R4 2.11975 -0.00153 -0.00085 -0.00268 -0.00353 2.11622 R5 2.81583 -0.00570 -0.00579 -0.00417 -0.00995 2.80588 R6 2.12824 -0.00074 0.00027 -0.00180 -0.00153 2.12671 R7 2.12035 -0.00062 -0.00215 0.00186 -0.00029 2.12006 R8 2.53394 -0.00647 -0.00255 -0.01090 -0.01344 2.52050 R9 2.07859 0.00018 -0.00177 0.00394 0.00217 2.08076 R10 2.81581 -0.00570 -0.00578 -0.00416 -0.00993 2.80588 R11 2.07859 0.00018 -0.00177 0.00394 0.00217 2.08076 R12 2.87626 -0.00510 -0.00590 -0.00318 -0.00908 2.86717 R13 2.12036 -0.00062 -0.00215 0.00186 -0.00029 2.12006 R14 2.12824 -0.00074 0.00027 -0.00180 -0.00153 2.12671 R15 2.12063 -0.00071 -0.00129 0.00011 -0.00118 2.11944 R16 2.11975 -0.00154 -0.00084 -0.00269 -0.00353 2.11622 A1 1.92820 0.00009 -0.00156 0.00576 0.00425 1.93244 A2 1.90959 0.00028 0.00145 -0.00039 0.00104 1.91062 A3 1.91991 -0.00047 -0.00030 -0.00489 -0.00517 1.91474 A4 1.90837 -0.00024 0.00075 -0.00106 -0.00033 1.90805 A5 1.92338 0.00007 -0.00102 -0.00120 -0.00223 1.92115 A6 1.87351 0.00028 0.00075 0.00166 0.00241 1.87592 A7 1.96340 -0.00100 -0.00137 -0.00270 -0.00407 1.95933 A8 1.90595 0.00027 0.00046 0.00270 0.00318 1.90913 A9 1.91833 -0.00001 -0.00058 -0.00356 -0.00419 1.91414 A10 1.88226 0.00053 0.00051 0.00581 0.00632 1.88858 A11 1.92330 0.00019 -0.00018 -0.00303 -0.00324 1.92006 A12 1.86771 0.00009 0.00132 0.00124 0.00257 1.87028 A13 2.14606 0.00076 -0.00086 0.00542 0.00461 2.15067 A14 2.01508 -0.00011 -0.00381 0.00277 -0.00107 2.01401 A15 2.12192 -0.00066 0.00469 -0.00830 -0.00364 2.11828 A16 2.14608 0.00076 -0.00087 0.00541 0.00460 2.15068 A17 2.12191 -0.00066 0.00468 -0.00829 -0.00363 2.11827 A18 2.01507 -0.00011 -0.00380 0.00276 -0.00107 2.01400 A19 1.96345 -0.00101 -0.00137 -0.00271 -0.00409 1.95936 A20 1.92327 0.00020 -0.00018 -0.00302 -0.00323 1.92004 A21 1.88225 0.00053 0.00051 0.00581 0.00633 1.88858 A22 1.91831 -0.00001 -0.00059 -0.00355 -0.00419 1.91413 A23 1.90596 0.00027 0.00046 0.00269 0.00318 1.90913 A24 1.86771 0.00009 0.00132 0.00124 0.00257 1.87028 A25 1.92821 0.00009 -0.00155 0.00575 0.00425 1.93246 A26 1.90837 -0.00024 0.00075 -0.00106 -0.00033 1.90804 A27 1.92337 0.00007 -0.00102 -0.00120 -0.00222 1.92115 A28 1.90959 0.00028 0.00145 -0.00038 0.00103 1.91062 A29 1.91990 -0.00047 -0.00030 -0.00488 -0.00517 1.91474 A30 1.87351 0.00028 0.00075 0.00165 0.00241 1.87592 D1 -0.79729 -0.00003 -0.00645 0.01710 0.01062 -0.78667 D2 1.29187 0.00017 -0.00638 0.02449 0.01811 1.30998 D3 -2.94739 0.00043 -0.00485 0.02551 0.02065 -2.92674 D4 1.30456 -0.00010 -0.00557 0.01915 0.01356 1.31813 D5 -2.88947 0.00010 -0.00550 0.02654 0.02106 -2.86841 D6 -0.84554 0.00036 -0.00397 0.02756 0.02360 -0.82195 D7 -2.92459 0.00013 -0.00397 0.01806 0.01407 -2.91052 D8 -0.83543 0.00034 -0.00389 0.02545 0.02156 -0.81387 D9 1.20849 0.00059 -0.00236 0.02647 0.02410 1.23259 D10 1.06424 0.00051 0.00576 -0.00997 -0.00423 1.06001 D11 -1.03836 0.00027 0.00447 -0.01242 -0.00797 -1.04632 D12 -3.09370 0.00003 0.00371 -0.01309 -0.00939 -3.10309 D13 -1.03834 0.00027 0.00446 -0.01242 -0.00797 -1.04631 D14 -3.14093 0.00003 0.00316 -0.01487 -0.01171 3.13054 D15 1.08691 -0.00022 0.00240 -0.01554 -0.01314 1.07377 D16 -3.09369 0.00003 0.00370 -0.01309 -0.00940 -3.10309 D17 1.08690 -0.00022 0.00241 -0.01554 -0.01314 1.07376 D18 -0.96844 -0.00046 0.00165 -0.01621 -0.01457 -0.98300 D19 0.29852 0.00012 0.00934 -0.02721 -0.01784 0.28067 D20 -2.85987 -0.00005 0.01124 -0.03512 -0.02382 -2.88369 D21 -1.80434 0.00006 0.00927 -0.03280 -0.02353 -1.82786 D22 1.32046 -0.00012 0.01117 -0.04070 -0.02950 1.29096 D23 2.44584 -0.00046 0.00750 -0.03595 -0.02845 2.41739 D24 -0.71255 -0.00063 0.00940 -0.04385 -0.03442 -0.74696 D25 -0.04409 -0.00029 -0.01136 0.03295 0.02165 -0.02244 D26 3.11536 -0.00011 -0.01335 0.04110 0.02780 -3.14002 D27 3.11530 -0.00011 -0.01334 0.04122 0.02794 -3.13995 D28 -0.00843 0.00007 -0.01533 0.04936 0.03409 0.02566 D29 0.29827 0.00012 0.00932 -0.02715 -0.01780 0.28047 D30 2.44558 -0.00046 0.00747 -0.03587 -0.02840 2.41719 D31 -1.80462 0.00006 0.00925 -0.03271 -0.02347 -1.82809 D32 -2.86017 -0.00005 0.01123 -0.03494 -0.02365 -2.88382 D33 -0.71286 -0.00063 0.00938 -0.04366 -0.03424 -0.74710 D34 1.32012 -0.00012 0.01116 -0.04050 -0.02932 1.29081 D35 -0.79705 -0.00003 -0.00644 0.01703 0.01058 -0.78648 D36 1.30481 -0.00010 -0.00556 0.01908 0.01351 1.31832 D37 -2.92435 0.00013 -0.00396 0.01799 0.01402 -2.91033 D38 -2.94714 0.00043 -0.00483 0.02544 0.02060 -2.92654 D39 -0.84528 0.00036 -0.00395 0.02749 0.02354 -0.82174 D40 1.20875 0.00059 -0.00235 0.02640 0.02404 1.23279 D41 1.29213 0.00017 -0.00635 0.02442 0.01806 1.31019 D42 -2.88919 0.00010 -0.00548 0.02647 0.02100 -2.86819 D43 -0.83517 0.00034 -0.00388 0.02538 0.02150 -0.81367 Item Value Threshold Converged? Maximum Force 0.006471 0.000450 NO RMS Force 0.001512 0.000300 NO Maximum Displacement 0.053168 0.001800 NO RMS Displacement 0.012243 0.001200 NO Predicted change in Energy=-2.812975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.273738 -1.246363 -0.002569 2 6 0 -0.758065 -1.295429 0.045979 3 6 0 -0.161209 0.033257 0.334096 4 6 0 -0.859940 1.056953 0.826868 5 6 0 -2.314972 0.985615 1.113992 6 6 0 -2.822150 -0.443567 1.161296 7 1 0 0.918098 0.119504 0.133961 8 1 0 -0.433100 -2.009365 0.852967 9 1 0 -0.361706 -1.691764 -0.925847 10 1 0 -2.601853 -0.774954 -0.965903 11 1 0 -2.686177 -2.287252 0.020226 12 1 0 -0.386159 2.030375 1.027823 13 1 0 -2.540063 1.498591 2.086013 14 1 0 -2.860680 1.549121 0.307024 15 1 0 -2.503698 -0.921571 2.124623 16 1 0 -3.941746 -0.447919 1.137573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517244 0.000000 3 C 2.492698 1.484807 0.000000 4 C 2.827022 2.480699 1.333793 0.000000 5 C 2.496023 2.961042 2.480709 1.484806 0.000000 6 C 1.516516 2.496007 2.827053 2.492724 1.517243 7 H 3.474486 2.195290 1.101089 2.126112 3.487600 8 H 2.168424 1.125405 2.124960 3.095994 3.546756 9 H 2.169491 1.121886 2.145542 3.297832 3.891600 10 H 1.121560 2.166646 2.880962 3.099060 2.740048 11 H 1.119855 2.168407 3.443651 3.894807 3.470702 12 H 3.919397 3.487593 2.126109 1.101091 2.195284 13 H 3.459462 3.891504 3.297782 2.145531 1.121889 14 H 2.873165 3.546914 3.096081 2.124953 1.125404 15 H 2.164098 2.740030 3.099183 2.881088 2.166645 16 H 2.172484 3.470688 3.894812 3.443647 2.168402 6 7 8 9 10 6 C 0.000000 7 H 3.919429 0.000000 8 H 2.873038 2.621982 0.000000 9 H 3.459472 2.458004 1.808355 0.000000 10 H 2.164099 3.794708 3.087968 2.420827 0.000000 11 H 2.172488 4.335459 2.418064 2.579307 1.807375 12 H 3.474516 2.480222 4.043794 4.203777 4.093179 13 H 2.169482 4.203721 4.273809 4.898460 3.806181 14 H 2.168426 4.043874 4.342122 4.274129 2.662454 15 H 1.121561 4.093320 2.662288 3.806139 3.095558 16 H 1.119855 4.994726 3.850936 4.315268 2.515328 11 12 13 14 15 11 H 0.000000 12 H 4.994721 0.000000 13 H 4.315255 2.458021 0.000000 14 H 3.851034 2.621910 1.808355 0.000000 15 H 2.515327 3.794856 2.420743 3.087948 0.000000 16 H 2.491599 4.335456 2.579370 2.417992 1.807373 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 0.689313 -1.175529 -0.315877 2 6 0 1.476219 0.048832 0.112783 3 6 0 0.665454 1.290867 0.044498 4 6 0 -0.665364 1.290903 -0.044546 5 6 0 -1.476226 0.048927 -0.112697 6 6 0 -0.689375 -1.175518 0.315820 7 1 0 1.236555 2.230926 0.094781 8 1 0 1.826195 -0.084754 1.174013 9 1 0 2.391858 0.152400 -0.527143 10 1 0 0.585843 -1.181312 -1.432639 11 1 0 1.245497 -2.102876 -0.024740 12 1 0 -1.236406 2.230999 -0.094860 13 1 0 -2.391744 0.152573 0.527396 14 1 0 -1.826406 -0.084613 -1.173864 15 1 0 -0.585903 -1.181433 1.432582 16 1 0 -1.245613 -2.102802 0.024584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8026668 4.6057201 2.5986664 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3427927461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000713 -0.000013 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161009349400E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 0.9993 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 -0.000080968 0.000639354 0.000783160 2 6 0.000292549 -0.000124027 0.001249978 3 6 0.002129581 -0.003907900 -0.001552776 4 6 -0.002860429 0.003405804 0.001557370 5 6 -0.000008991 0.000320341 -0.001250849 6 6 0.000566244 -0.000308928 -0.000782550 7 1 0.000071080 0.000174662 -0.000348066 8 1 0.000054915 -0.000182026 -0.000505108 9 1 -0.000033290 0.000385187 -0.000238353 10 1 -0.000127912 -0.000102156 0.000011530 11 1 -0.000057117 -0.000178902 0.000381794 12 1 0.000187501 0.000002734 0.000345853 13 1 0.000346260 -0.000171341 0.000237249 14 1 -0.000150355 0.000116812 0.000504514 15 1 -0.000141456 -0.000081835 -0.000012134 16 1 -0.000187611 0.000012220 -0.000381610 ------------------------------------------------------------------- Cartesian Forces: Max 0.003907900 RMS 0.001036158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287202 RMS 0.000510513 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -2.74D-04 DEPred=-2.81D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 2.4000D+00 4.2818D-01 Trust test= 9.73D-01 RLast= 1.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00519 0.00565 0.00649 0.00766 0.01766 Eigenvalues --- 0.02902 0.03143 0.04269 0.04474 0.05076 Eigenvalues --- 0.05421 0.05898 0.06094 0.07414 0.08097 Eigenvalues --- 0.08128 0.09325 0.09361 0.09425 0.11688 Eigenvalues --- 0.12193 0.14250 0.15997 0.18582 0.18628 Eigenvalues --- 0.21988 0.29177 0.29310 0.29916 0.30371 Eigenvalues --- 0.30842 0.31373 0.31383 0.31385 0.31408 Eigenvalues --- 0.31464 0.31466 0.31469 0.31474 0.31816 Eigenvalues --- 0.36071 0.66797 RFO step: Lambda=-1.69225852D-04 EMin= 5.19404302D-03 Quartic linear search produced a step of 0.00931. Iteration 1 RMS(Cart)= 0.01168637 RMS(Int)= 0.00008747 Iteration 2 RMS(Cart)= 0.00009960 RMS(Int)= 0.00001582 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001582 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86718 0.00024 -0.00008 -0.00108 -0.00118 2.86600 R2 2.86580 -0.00096 -0.00007 -0.00429 -0.00438 2.86142 R3 2.11944 -0.00002 -0.00001 0.00004 0.00003 2.11947 R4 2.11622 0.00020 -0.00003 -0.00038 -0.00041 2.11581 R5 2.80588 -0.00047 -0.00009 -0.00374 -0.00383 2.80205 R6 2.12671 -0.00023 -0.00001 -0.00171 -0.00173 2.12498 R7 2.12006 0.00006 0.00000 0.00089 0.00089 2.12094 R8 2.52050 0.00429 -0.00013 0.00925 0.00914 2.52965 R9 2.08076 0.00015 0.00002 0.00184 0.00186 2.08261 R10 2.80588 -0.00047 -0.00009 -0.00374 -0.00382 2.80205 R11 2.08076 0.00015 0.00002 0.00184 0.00186 2.08262 R12 2.86717 0.00024 -0.00008 -0.00108 -0.00118 2.86600 R13 2.12006 0.00006 0.00000 0.00089 0.00088 2.12095 R14 2.12671 -0.00023 -0.00001 -0.00171 -0.00173 2.12498 R15 2.11944 -0.00002 -0.00001 0.00004 0.00003 2.11947 R16 2.11622 0.00020 -0.00003 -0.00038 -0.00041 2.11581 A1 1.93244 0.00058 0.00004 0.00772 0.00772 1.94017 A2 1.91062 -0.00001 0.00001 -0.00048 -0.00047 1.91016 A3 1.91474 -0.00022 -0.00005 -0.00263 -0.00265 1.91209 A4 1.90805 -0.00032 0.00000 -0.00183 -0.00183 1.90621 A5 1.92115 -0.00019 -0.00002 -0.00378 -0.00379 1.91737 A6 1.87592 0.00015 0.00002 0.00078 0.00079 1.87672 A7 1.95933 -0.00007 -0.00004 -0.00029 -0.00039 1.95894 A8 1.90913 0.00011 0.00003 0.00533 0.00536 1.91449 A9 1.91414 -0.00003 -0.00004 -0.00544 -0.00551 1.90864 A10 1.88858 0.00012 0.00006 0.00702 0.00707 1.89565 A11 1.92006 -0.00009 -0.00003 -0.00665 -0.00669 1.91337 A12 1.87028 -0.00003 0.00002 0.00032 0.00036 1.87064 A13 2.15067 -0.00038 0.00004 0.00118 0.00122 2.15189 A14 2.01401 0.00024 -0.00001 0.00350 0.00348 2.01749 A15 2.11828 0.00014 -0.00003 -0.00452 -0.00457 2.11371 A16 2.15068 -0.00038 0.00004 0.00118 0.00122 2.15190 A17 2.11827 0.00014 -0.00003 -0.00452 -0.00456 2.11371 A18 2.01400 0.00024 -0.00001 0.00349 0.00347 2.01747 A19 1.95936 -0.00007 -0.00004 -0.00031 -0.00041 1.95895 A20 1.92004 -0.00009 -0.00003 -0.00664 -0.00668 1.91336 A21 1.88858 0.00012 0.00006 0.00703 0.00708 1.89566 A22 1.91413 -0.00003 -0.00004 -0.00542 -0.00549 1.90864 A23 1.90913 0.00010 0.00003 0.00532 0.00535 1.91448 A24 1.87028 -0.00003 0.00002 0.00032 0.00036 1.87064 A25 1.93246 0.00058 0.00004 0.00770 0.00770 1.94017 A26 1.90804 -0.00032 0.00000 -0.00182 -0.00182 1.90622 A27 1.92115 -0.00019 -0.00002 -0.00378 -0.00379 1.91736 A28 1.91062 -0.00001 0.00001 -0.00047 -0.00046 1.91016 A29 1.91474 -0.00022 -0.00005 -0.00262 -0.00265 1.91209 A30 1.87592 0.00015 0.00002 0.00079 0.00080 1.87672 D1 -0.78667 0.00007 0.00010 0.01280 0.01290 -0.77377 D2 1.30998 0.00024 0.00017 0.02505 0.02523 1.33522 D3 -2.92674 0.00025 0.00019 0.02539 0.02559 -2.90115 D4 1.31813 0.00002 0.00013 0.01511 0.01523 1.33336 D5 -2.86841 0.00020 0.00020 0.02737 0.02757 -2.84084 D6 -0.82195 0.00021 0.00022 0.02771 0.02792 -0.79403 D7 -2.91052 0.00006 0.00013 0.01424 0.01437 -2.89616 D8 -0.81387 0.00024 0.00020 0.02649 0.02670 -0.78717 D9 1.23259 0.00025 0.00022 0.02683 0.02705 1.25964 D10 1.06001 0.00012 -0.00004 -0.01490 -0.01495 1.04506 D11 -1.04632 -0.00002 -0.00007 -0.01800 -0.01808 -1.06440 D12 -3.10309 0.00010 -0.00009 -0.01564 -0.01574 -3.11883 D13 -1.04631 -0.00002 -0.00007 -0.01800 -0.01808 -1.06439 D14 3.13054 -0.00016 -0.00011 -0.02110 -0.02120 3.10934 D15 1.07377 -0.00004 -0.00012 -0.01874 -0.01886 1.05491 D16 -3.10309 0.00010 -0.00009 -0.01563 -0.01573 -3.11882 D17 1.07376 -0.00004 -0.00012 -0.01873 -0.01886 1.05491 D18 -0.98300 0.00008 -0.00014 -0.01637 -0.01652 -0.99952 D19 0.28067 0.00004 -0.00017 -0.00472 -0.00489 0.27578 D20 -2.88369 0.00005 -0.00022 0.00335 0.00315 -2.88053 D21 -1.82786 -0.00013 -0.00022 -0.01592 -0.01616 -1.84402 D22 1.29096 -0.00012 -0.00027 -0.00785 -0.00812 1.28284 D23 2.41739 -0.00012 -0.00026 -0.01667 -0.01693 2.40047 D24 -0.74696 -0.00010 -0.00032 -0.00859 -0.00889 -0.75585 D25 -0.02244 -0.00038 0.00020 -0.00080 -0.00060 -0.02304 D26 -3.14002 -0.00039 0.00026 -0.00920 -0.00892 3.13424 D27 -3.13995 -0.00039 0.00026 -0.00945 -0.00917 3.13407 D28 0.02566 -0.00041 0.00032 -0.01785 -0.01750 0.00816 D29 0.28047 0.00004 -0.00017 -0.00460 -0.00476 0.27571 D30 2.41719 -0.00012 -0.00026 -0.01653 -0.01678 2.40040 D31 -1.82809 -0.00013 -0.00022 -0.01578 -0.01601 -1.84410 D32 -2.88382 0.00005 -0.00022 0.00324 0.00304 -2.88077 D33 -0.74710 -0.00010 -0.00032 -0.00869 -0.00898 -0.75609 D34 1.29081 -0.00012 -0.00027 -0.00794 -0.00821 1.28260 D35 -0.78648 0.00006 0.00010 0.01268 0.01278 -0.77369 D36 1.31832 0.00002 0.00013 0.01500 0.01512 1.33344 D37 -2.91033 0.00006 0.00013 0.01413 0.01426 -2.89607 D38 -2.92654 0.00025 0.00019 0.02527 0.02546 -2.90107 D39 -0.82174 0.00021 0.00022 0.02759 0.02780 -0.79393 D40 1.23279 0.00025 0.00022 0.02672 0.02695 1.25974 D41 1.31019 0.00024 0.00017 0.02493 0.02511 1.33530 D42 -2.86819 0.00020 0.00020 0.02725 0.02744 -2.84075 D43 -0.81367 0.00024 0.00020 0.02638 0.02659 -0.78708 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.042573 0.001800 NO RMS Displacement 0.011677 0.001200 NO Predicted change in Energy=-8.602487D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270349 -1.251416 0.004107 2 6 0 -0.755059 -1.297782 0.047551 3 6 0 -0.160965 0.030176 0.334296 4 6 0 -0.862693 1.058267 0.826780 5 6 0 -2.316069 0.989276 1.112406 6 6 0 -2.825613 -0.438562 1.154649 7 1 0 0.917735 0.123561 0.128758 8 1 0 -0.420687 -2.019713 0.842215 9 1 0 -0.366333 -1.680889 -0.933164 10 1 0 -2.602265 -0.794374 -0.964848 11 1 0 -2.678419 -2.293324 0.042754 12 1 0 -0.382524 2.028560 1.033021 13 1 0 -2.531721 1.490392 2.093253 14 1 0 -2.865728 1.564385 0.317671 15 1 0 -2.521918 -0.914851 2.123591 16 1 0 -3.944550 -0.438474 1.115082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516622 0.000000 3 C 2.490181 1.482782 0.000000 4 C 2.827176 2.483899 1.338632 0.000000 5 C 2.500223 2.966699 2.483908 1.482782 0.000000 6 C 1.514199 2.500224 2.827197 2.490190 1.516621 7 H 3.474188 2.196600 1.102071 2.128576 3.489200 8 H 2.171164 1.124490 2.127788 3.109593 3.566439 9 H 2.165225 1.122355 2.139246 3.293441 3.887879 10 H 1.121575 2.165766 2.885758 3.109392 2.752871 11 H 1.119637 2.165743 3.438201 3.891622 3.471442 12 H 3.921835 3.489195 2.128578 1.102073 2.196590 13 H 3.456930 3.887846 3.293425 2.139238 1.122357 14 H 2.895088 3.566496 3.109633 2.127791 1.124491 15 H 2.160735 2.752884 3.109462 2.885817 2.165772 16 H 2.167508 3.471439 3.891629 3.438196 2.165739 6 7 8 9 10 6 C 0.000000 7 H 3.921874 0.000000 8 H 2.895052 2.625646 0.000000 9 H 3.456935 2.456125 1.808239 0.000000 10 H 2.160730 3.798550 3.086457 2.405474 0.000000 11 H 2.167514 4.333712 2.410675 2.583261 1.807737 12 H 3.474214 2.477375 4.052947 4.198351 4.109462 13 H 2.165229 4.198359 4.282803 4.889288 3.817999 14 H 2.171161 4.052932 4.370255 4.282915 2.697779 15 H 1.121575 4.109608 2.697743 3.817999 3.091832 16 H 1.119636 4.993049 3.872000 4.306105 2.500900 11 12 13 14 15 11 H 0.000000 12 H 4.993039 0.000000 13 H 4.306109 2.456169 0.000000 14 H 3.872026 2.625545 1.808239 0.000000 15 H 2.500912 3.798687 2.405455 3.086449 0.000000 16 H 2.488663 4.333707 2.583299 2.410636 1.807735 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 0.691164 -1.175499 -0.308906 2 6 0 1.479104 0.050056 0.112172 3 6 0 0.667922 1.289413 0.044187 4 6 0 -0.667790 1.289472 -0.044173 5 6 0 -1.479103 0.050200 -0.112131 6 6 0 -0.691277 -1.175453 0.308875 7 1 0 1.235839 2.232982 0.085519 8 1 0 1.847686 -0.080264 1.166517 9 1 0 2.383242 0.154748 -0.544529 10 1 0 0.596184 -1.192534 -1.426322 11 1 0 1.244230 -2.099810 -0.003367 12 1 0 -1.235612 2.233093 -0.085692 13 1 0 -2.383190 0.154986 0.544627 14 1 0 -1.847767 -0.080066 -1.166455 15 1 0 -0.596305 -1.192577 1.426291 16 1 0 -1.244424 -2.099692 0.003269 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8113370 4.5936288 2.5934321 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3104011135 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000391 0.000009 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161708591161E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 0.9993 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 -0.000237028 -0.000013937 -0.000085786 2 6 0.000075526 0.000132493 -0.000345281 3 6 -0.000215283 0.002617831 0.001154490 4 6 0.002358088 -0.001148436 -0.001163642 5 6 0.000151795 0.000020479 0.000350668 6 6 -0.000099265 -0.000216407 0.000085550 7 1 -0.000591018 -0.000183289 0.000167658 8 1 -0.000016366 0.000002102 -0.000050111 9 1 0.000196763 -0.000225724 -0.000192910 10 1 -0.000046270 -0.000118244 -0.000192521 11 1 -0.000296510 -0.000556582 0.000095710 12 1 -0.000384549 -0.000486218 -0.000162510 13 1 -0.000139389 0.000264796 0.000192423 14 1 -0.000002653 -0.000016121 0.000050153 15 1 -0.000126554 0.000000256 0.000191814 16 1 -0.000627287 -0.000073000 -0.000095702 ------------------------------------------------------------------- Cartesian Forces: Max 0.002617831 RMS 0.000627229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002314991 RMS 0.000349089 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -6.99D-05 DEPred=-8.60D-05 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 2.4000D+00 3.6902D-01 Trust test= 8.13D-01 RLast= 1.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00362 0.00565 0.00646 0.00751 0.01809 Eigenvalues --- 0.03025 0.03118 0.04286 0.04593 0.05067 Eigenvalues --- 0.05414 0.05884 0.06049 0.07536 0.08164 Eigenvalues --- 0.08194 0.09331 0.09362 0.09437 0.11713 Eigenvalues --- 0.12228 0.15040 0.15999 0.18640 0.19178 Eigenvalues --- 0.21988 0.29189 0.29371 0.29830 0.30842 Eigenvalues --- 0.30903 0.31377 0.31383 0.31385 0.31406 Eigenvalues --- 0.31465 0.31466 0.31469 0.31474 0.32920 Eigenvalues --- 0.47061 0.64879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.73178328D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85358 0.14642 Iteration 1 RMS(Cart)= 0.00587450 RMS(Int)= 0.00001823 Iteration 2 RMS(Cart)= 0.00002207 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86600 0.00063 0.00017 0.00145 0.00162 2.86762 R2 2.86142 0.00035 0.00064 -0.00039 0.00025 2.86167 R3 2.11947 0.00013 0.00000 0.00026 0.00026 2.11973 R4 2.11581 0.00063 0.00006 0.00151 0.00157 2.11738 R5 2.80205 0.00084 0.00056 0.00017 0.00073 2.80278 R6 2.12498 -0.00004 0.00025 -0.00067 -0.00042 2.12456 R7 2.12094 0.00031 -0.00013 0.00108 0.00095 2.12189 R8 2.52965 -0.00231 -0.00134 -0.00395 -0.00528 2.52437 R9 2.08261 -0.00063 -0.00027 -0.00118 -0.00145 2.08116 R10 2.80205 0.00084 0.00056 0.00017 0.00073 2.80279 R11 2.08262 -0.00063 -0.00027 -0.00118 -0.00145 2.08117 R12 2.86600 0.00063 0.00017 0.00145 0.00163 2.86762 R13 2.12095 0.00031 -0.00013 0.00108 0.00095 2.12189 R14 2.12498 -0.00004 0.00025 -0.00067 -0.00042 2.12456 R15 2.11947 0.00013 0.00000 0.00026 0.00026 2.11973 R16 2.11581 0.00063 0.00006 0.00151 0.00157 2.11738 A1 1.94017 -0.00033 -0.00113 0.00377 0.00262 1.94279 A2 1.91016 -0.00011 0.00007 -0.00097 -0.00089 1.90926 A3 1.91209 0.00033 0.00039 -0.00025 0.00014 1.91223 A4 1.90621 0.00022 0.00027 -0.00010 0.00017 1.90639 A5 1.91737 -0.00002 0.00055 -0.00225 -0.00169 1.91568 A6 1.87672 -0.00009 -0.00012 -0.00033 -0.00045 1.87626 A7 1.95894 0.00025 0.00006 0.00238 0.00243 1.96137 A8 1.91449 -0.00010 -0.00078 0.00038 -0.00040 1.91408 A9 1.90864 0.00001 0.00081 -0.00127 -0.00045 1.90818 A10 1.89565 -0.00010 -0.00104 0.00128 0.00025 1.89590 A11 1.91337 -0.00004 0.00098 -0.00176 -0.00077 1.91260 A12 1.87064 -0.00003 -0.00005 -0.00116 -0.00122 1.86942 A13 2.15189 0.00012 -0.00018 0.00097 0.00079 2.15268 A14 2.01749 -0.00017 -0.00051 -0.00062 -0.00113 2.01637 A15 2.11371 0.00005 0.00067 -0.00033 0.00034 2.11405 A16 2.15190 0.00012 -0.00018 0.00097 0.00078 2.15269 A17 2.11371 0.00005 0.00067 -0.00033 0.00035 2.11405 A18 2.01747 -0.00017 -0.00051 -0.00061 -0.00112 2.01636 A19 1.95895 0.00025 0.00006 0.00238 0.00244 1.96139 A20 1.91336 -0.00004 0.00098 -0.00175 -0.00076 1.91260 A21 1.89566 -0.00010 -0.00104 0.00127 0.00024 1.89589 A22 1.90864 0.00000 0.00080 -0.00128 -0.00047 1.90817 A23 1.91448 -0.00010 -0.00078 0.00039 -0.00039 1.91409 A24 1.87064 -0.00003 -0.00005 -0.00116 -0.00122 1.86942 A25 1.94017 -0.00033 -0.00113 0.00378 0.00263 1.94280 A26 1.90622 0.00022 0.00027 -0.00012 0.00015 1.90637 A27 1.91736 -0.00002 0.00055 -0.00224 -0.00168 1.91568 A28 1.91016 -0.00011 0.00007 -0.00098 -0.00091 1.90926 A29 1.91209 0.00033 0.00039 -0.00025 0.00015 1.91223 A30 1.87672 -0.00009 -0.00012 -0.00034 -0.00046 1.87626 D1 -0.77377 0.00006 -0.00189 0.01084 0.00896 -0.76481 D2 1.33522 0.00003 -0.00369 0.01430 0.01060 1.34582 D3 -2.90115 -0.00006 -0.00375 0.01237 0.00863 -2.89252 D4 1.33336 0.00005 -0.00223 0.01249 0.01026 1.34362 D5 -2.84084 0.00002 -0.00404 0.01595 0.01191 -2.82893 D6 -0.79403 -0.00007 -0.00409 0.01402 0.00994 -0.78409 D7 -2.89616 0.00007 -0.00210 0.01137 0.00927 -2.88688 D8 -0.78717 0.00005 -0.00391 0.01483 0.01092 -0.77625 D9 1.25964 -0.00005 -0.00396 0.01290 0.00895 1.26859 D10 1.04506 -0.00040 0.00219 -0.01485 -0.01266 1.03240 D11 -1.06440 -0.00020 0.00265 -0.01596 -0.01331 -1.07771 D12 -3.11883 -0.00022 0.00230 -0.01418 -0.01187 -3.13070 D13 -1.06439 -0.00020 0.00265 -0.01598 -0.01333 -1.07772 D14 3.10934 0.00000 0.00310 -0.01709 -0.01398 3.09535 D15 1.05491 -0.00002 0.00276 -0.01531 -0.01254 1.04237 D16 -3.11882 -0.00022 0.00230 -0.01420 -0.01190 -3.13072 D17 1.05491 -0.00002 0.00276 -0.01531 -0.01255 1.04236 D18 -0.99952 -0.00003 0.00242 -0.01353 -0.01111 -1.01063 D19 0.27578 -0.00006 0.00072 -0.00522 -0.00451 0.27128 D20 -2.88053 -0.00004 -0.00046 -0.00359 -0.00406 -2.88459 D21 -1.84402 -0.00003 0.00237 -0.00811 -0.00574 -1.84976 D22 1.28284 0.00000 0.00119 -0.00648 -0.00529 1.27755 D23 2.40047 0.00008 0.00248 -0.00647 -0.00399 2.39648 D24 -0.75585 0.00011 0.00130 -0.00484 -0.00354 -0.75939 D25 -0.02304 0.00015 0.00009 0.00230 0.00239 -0.02065 D26 3.13424 0.00012 0.00131 0.00012 0.00142 3.13567 D27 3.13407 0.00013 0.00134 0.00059 0.00192 3.13599 D28 0.00816 0.00010 0.00256 -0.00160 0.00096 0.00912 D29 0.27571 -0.00007 0.00070 -0.00526 -0.00457 0.27115 D30 2.40040 0.00008 0.00246 -0.00651 -0.00406 2.39635 D31 -1.84410 -0.00003 0.00234 -0.00816 -0.00581 -1.84991 D32 -2.88077 -0.00004 -0.00045 -0.00319 -0.00364 -2.88441 D33 -0.75609 0.00011 0.00132 -0.00444 -0.00313 -0.75921 D34 1.28260 0.00000 0.00120 -0.00608 -0.00488 1.27772 D35 -0.77369 0.00006 -0.00187 0.01088 0.00901 -0.76468 D36 1.33344 0.00005 -0.00221 0.01251 0.01029 1.34374 D37 -2.89607 0.00007 -0.00209 0.01138 0.00930 -2.88677 D38 -2.90107 -0.00006 -0.00373 0.01240 0.00867 -2.89240 D39 -0.79393 -0.00007 -0.00407 0.01403 0.00996 -0.78398 D40 1.25974 -0.00005 -0.00395 0.01290 0.00896 1.26869 D41 1.33530 0.00003 -0.00368 0.01433 0.01065 1.34595 D42 -2.84075 0.00002 -0.00402 0.01596 0.01193 -2.82882 D43 -0.78708 0.00004 -0.00389 0.01483 0.01094 -0.77614 Item Value Threshold Converged? Maximum Force 0.002315 0.000450 NO RMS Force 0.000349 0.000300 NO Maximum Displacement 0.022784 0.001800 NO RMS Displacement 0.005872 0.001200 NO Predicted change in Energy=-2.017034D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270291 -1.254853 0.006482 2 6 0 -0.753882 -1.295950 0.045978 3 6 0 -0.160334 0.032273 0.334621 4 6 0 -0.860544 1.058145 0.826304 5 6 0 -2.313946 0.989721 1.113939 6 6 0 -2.828776 -0.437245 1.152258 7 1 0 0.917734 0.125066 0.129607 8 1 0 -0.415419 -2.020015 0.836645 9 1 0 -0.366612 -1.675615 -0.937222 10 1 0 -2.605536 -0.806124 -0.965366 11 1 0 -2.675235 -2.298542 0.053201 12 1 0 -0.381074 2.027947 1.032375 13 1 0 -2.526875 1.488205 2.097292 14 1 0 -2.864165 1.569418 0.323248 15 1 0 -2.533975 -0.913582 2.124076 16 1 0 -3.948228 -0.433618 1.104683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517480 0.000000 3 C 2.493248 1.483169 0.000000 4 C 2.830098 2.482347 1.335837 0.000000 5 C 2.503294 2.966249 2.482355 1.483170 0.000000 6 C 1.514329 2.503280 2.830116 2.493265 1.517481 7 H 3.476037 2.195581 1.101305 2.125628 3.487161 8 H 2.171449 1.124270 2.128141 3.110195 3.569287 9 H 2.166013 1.122857 2.139397 3.290508 3.886308 10 H 1.121711 2.165957 2.893422 3.119387 2.762896 11 H 1.120468 2.167219 3.440439 3.893345 3.473956 12 H 3.924077 3.487156 2.125629 1.101305 2.195578 13 H 3.458568 3.886247 3.290480 2.139397 1.122858 14 H 2.903367 3.569384 3.110248 2.128136 1.124270 15 H 2.161065 2.762866 3.119449 2.893491 2.165953 16 H 2.167013 3.473948 3.893351 3.440442 2.167223 6 7 8 9 10 6 C 0.000000 7 H 3.924072 0.000000 8 H 2.903284 2.622703 0.000000 9 H 3.458575 2.455630 1.807651 0.000000 10 H 2.161074 3.805195 3.085026 2.401997 0.000000 11 H 2.167009 4.334643 2.407930 2.588188 1.808217 12 H 3.476030 2.474439 4.052837 4.194746 4.119607 13 H 2.166009 4.194671 4.284284 4.887206 3.827533 14 H 2.171453 4.052950 4.375381 4.284483 2.714888 15 H 1.121711 4.119586 2.714765 3.827494 3.092139 16 H 1.120468 4.994044 3.881911 4.305799 2.495333 11 12 13 14 15 11 H 0.000000 12 H 4.994043 0.000000 13 H 4.305784 2.455572 0.000000 14 H 3.881976 2.622757 1.807649 0.000000 15 H 2.495315 3.805179 2.401947 3.085012 0.000000 16 H 2.490796 4.334642 2.588228 2.407901 1.808214 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 0.692933 -1.177748 -0.305208 2 6 0 1.478957 0.051732 0.111073 3 6 0 0.666456 1.290749 0.044229 4 6 0 -0.666444 1.290749 -0.044301 5 6 0 -1.478965 0.051738 -0.111029 6 6 0 -0.692929 -1.177758 0.305185 7 1 0 1.234206 2.233489 0.086357 8 1 0 1.852463 -0.076409 1.163715 9 1 0 2.381141 0.157210 -0.549038 10 1 0 0.604201 -1.202211 -1.423136 11 1 0 1.245364 -2.100454 0.009245 12 1 0 -1.234209 2.233490 -0.086210 13 1 0 -2.381075 0.157241 0.549180 14 1 0 -1.852593 -0.076408 -1.163627 15 1 0 -0.604184 -1.202264 1.423112 16 1 0 -1.245363 -2.100455 -0.009292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8026987 4.5956010 2.5893896 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2783865188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000234 -0.000023 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161900806973E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-08 -V/T= 0.9993 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 0.000215377 0.000100385 -0.000052554 2 6 -0.000407117 -0.000026004 -0.000467312 3 6 0.000886345 -0.000679190 -0.000264247 4 6 -0.000306133 0.001066541 0.000285905 5 6 -0.000174938 -0.000367499 0.000456015 6 6 0.000172657 0.000164981 0.000052828 7 1 0.000051691 -0.000191390 -0.000010951 8 1 -0.000007363 0.000004478 0.000100157 9 1 0.000028520 -0.000085032 0.000017149 10 1 -0.000016603 -0.000104579 -0.000057900 11 1 -0.000004466 -0.000112091 0.000027845 12 1 -0.000161546 0.000121066 -0.000000051 13 1 -0.000067738 0.000057845 -0.000017378 14 1 0.000000156 -0.000008936 -0.000100030 15 1 -0.000103483 0.000022257 0.000058922 16 1 -0.000105361 0.000037169 -0.000028399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066541 RMS 0.000276887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001330834 RMS 0.000170482 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.92D-05 DEPred=-2.02D-05 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 2.4000D+00 1.7945D-01 Trust test= 9.53D-01 RLast= 5.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00281 0.00565 0.00644 0.00762 0.01829 Eigenvalues --- 0.03108 0.03225 0.04269 0.04522 0.05063 Eigenvalues --- 0.05432 0.05878 0.06036 0.07511 0.08189 Eigenvalues --- 0.08263 0.09353 0.09382 0.09469 0.11719 Eigenvalues --- 0.12246 0.14947 0.15999 0.18702 0.19072 Eigenvalues --- 0.21988 0.29188 0.29262 0.30589 0.30842 Eigenvalues --- 0.30856 0.31368 0.31383 0.31385 0.31395 Eigenvalues --- 0.31464 0.31466 0.31468 0.31474 0.32630 Eigenvalues --- 0.50405 0.78989 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.79333672D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96656 0.04567 -0.01223 Iteration 1 RMS(Cart)= 0.00229933 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86762 -0.00015 -0.00007 -0.00069 -0.00076 2.86686 R2 2.86167 0.00022 -0.00006 0.00000 -0.00006 2.86161 R3 2.11973 0.00001 -0.00001 0.00005 0.00004 2.11977 R4 2.11738 0.00011 -0.00006 0.00060 0.00054 2.11792 R5 2.80278 0.00027 -0.00007 0.00029 0.00022 2.80301 R6 2.12456 0.00007 -0.00001 -0.00003 -0.00003 2.12453 R7 2.12189 0.00002 -0.00002 0.00023 0.00021 2.12210 R8 2.52437 0.00133 0.00029 0.00143 0.00172 2.52608 R9 2.08116 0.00004 0.00007 -0.00038 -0.00031 2.08085 R10 2.80279 0.00027 -0.00007 0.00029 0.00022 2.80300 R11 2.08117 0.00004 0.00007 -0.00038 -0.00031 2.08085 R12 2.86762 -0.00015 -0.00007 -0.00070 -0.00076 2.86686 R13 2.12189 0.00002 -0.00002 0.00023 0.00021 2.12210 R14 2.12456 0.00007 -0.00001 -0.00003 -0.00003 2.12453 R15 2.11973 0.00001 -0.00001 0.00005 0.00004 2.11977 R16 2.11738 0.00011 -0.00006 0.00060 0.00054 2.11792 A1 1.94279 0.00012 0.00001 0.00104 0.00104 1.94383 A2 1.90926 -0.00005 0.00002 0.00003 0.00005 1.90932 A3 1.91223 -0.00005 -0.00004 -0.00075 -0.00078 1.91145 A4 1.90639 0.00003 -0.00003 0.00101 0.00098 1.90737 A5 1.91568 -0.00005 0.00001 -0.00102 -0.00101 1.91467 A6 1.87626 0.00000 0.00002 -0.00036 -0.00033 1.87593 A7 1.96137 0.00015 -0.00009 0.00155 0.00146 1.96283 A8 1.91408 -0.00007 0.00008 -0.00127 -0.00119 1.91289 A9 1.90818 -0.00002 -0.00005 0.00057 0.00051 1.90870 A10 1.89590 -0.00010 0.00008 -0.00120 -0.00112 1.89478 A11 1.91260 0.00001 -0.00006 0.00063 0.00057 1.91317 A12 1.86942 0.00002 0.00005 -0.00038 -0.00034 1.86909 A13 2.15268 -0.00023 -0.00001 -0.00047 -0.00049 2.15219 A14 2.01637 -0.00008 0.00008 -0.00075 -0.00067 2.01570 A15 2.11405 0.00031 -0.00007 0.00123 0.00116 2.11522 A16 2.15269 -0.00023 -0.00001 -0.00048 -0.00050 2.15219 A17 2.11405 0.00031 -0.00007 0.00123 0.00116 2.11522 A18 2.01636 -0.00008 0.00008 -0.00075 -0.00066 2.01569 A19 1.96139 0.00016 -0.00009 0.00152 0.00143 1.96282 A20 1.91260 0.00001 -0.00006 0.00062 0.00056 1.91316 A21 1.89589 -0.00010 0.00008 -0.00117 -0.00109 1.89480 A22 1.90817 -0.00002 -0.00005 0.00059 0.00053 1.90871 A23 1.91409 -0.00008 0.00008 -0.00128 -0.00120 1.91289 A24 1.86942 0.00002 0.00005 -0.00038 -0.00033 1.86909 A25 1.94280 0.00011 0.00001 0.00101 0.00101 1.94381 A26 1.90637 0.00003 -0.00003 0.00104 0.00102 1.90739 A27 1.91568 -0.00005 0.00001 -0.00104 -0.00103 1.91465 A28 1.90926 -0.00005 0.00002 0.00005 0.00007 1.90933 A29 1.91223 -0.00005 -0.00004 -0.00076 -0.00079 1.91144 A30 1.87626 0.00000 0.00002 -0.00035 -0.00032 1.87594 D1 -0.76481 0.00003 -0.00014 0.00374 0.00360 -0.76121 D2 1.34582 -0.00004 -0.00005 0.00236 0.00231 1.34813 D3 -2.89252 -0.00007 0.00002 0.00149 0.00152 -2.89100 D4 1.34362 0.00011 -0.00016 0.00569 0.00553 1.34916 D5 -2.82893 0.00004 -0.00006 0.00431 0.00425 -2.82468 D6 -0.78409 0.00001 0.00001 0.00345 0.00346 -0.78063 D7 -2.88688 0.00005 -0.00013 0.00484 0.00471 -2.88217 D8 -0.77625 -0.00002 -0.00004 0.00347 0.00343 -0.77283 D9 1.26859 -0.00006 0.00003 0.00260 0.00263 1.27122 D10 1.03240 0.00001 0.00024 -0.00384 -0.00360 1.02880 D11 -1.07771 -0.00002 0.00022 -0.00524 -0.00502 -1.08273 D12 -3.13070 -0.00001 0.00020 -0.00483 -0.00463 -3.13533 D13 -1.07772 -0.00002 0.00022 -0.00522 -0.00499 -1.08271 D14 3.09535 -0.00005 0.00021 -0.00662 -0.00641 3.08894 D15 1.04237 -0.00004 0.00019 -0.00621 -0.00602 1.03635 D16 -3.13072 0.00000 0.00021 -0.00479 -0.00458 -3.13530 D17 1.04236 -0.00004 0.00019 -0.00619 -0.00600 1.03636 D18 -1.01063 -0.00002 0.00017 -0.00578 -0.00561 -1.01624 D19 0.27128 -0.00005 0.00009 -0.00466 -0.00457 0.26670 D20 -2.88459 -0.00004 0.00017 -0.00401 -0.00383 -2.88842 D21 -1.84976 0.00001 -0.00001 -0.00324 -0.00325 -1.85301 D22 1.27755 0.00002 0.00008 -0.00258 -0.00251 1.27505 D23 2.39648 0.00004 -0.00007 -0.00245 -0.00252 2.39395 D24 -0.75939 0.00005 0.00001 -0.00179 -0.00179 -0.76118 D25 -0.02065 0.00007 -0.00009 0.00534 0.00525 -0.01540 D26 3.13567 0.00008 -0.00016 0.00564 0.00548 3.14114 D27 3.13599 0.00007 -0.00018 0.00467 0.00449 3.14048 D28 0.00912 0.00007 -0.00025 0.00496 0.00471 0.01383 D29 0.27115 -0.00004 0.00009 -0.00443 -0.00434 0.26680 D30 2.39635 0.00005 -0.00007 -0.00223 -0.00229 2.39405 D31 -1.84991 0.00002 0.00000 -0.00300 -0.00300 -1.85291 D32 -2.88441 -0.00004 0.00016 -0.00470 -0.00454 -2.88895 D33 -0.75921 0.00005 -0.00001 -0.00249 -0.00249 -0.76171 D34 1.27772 0.00002 0.00006 -0.00326 -0.00320 1.27452 D35 -0.76468 0.00003 -0.00015 0.00352 0.00338 -0.76130 D36 1.34374 0.00011 -0.00016 0.00551 0.00535 1.34909 D37 -2.88677 0.00005 -0.00014 0.00468 0.00454 -2.88223 D38 -2.89240 -0.00008 0.00002 0.00130 0.00132 -2.89108 D39 -0.78398 0.00001 0.00001 0.00329 0.00330 -0.78068 D40 1.26869 -0.00005 0.00003 0.00246 0.00249 1.27118 D41 1.34595 -0.00004 -0.00005 0.00216 0.00211 1.34805 D42 -2.82882 0.00004 -0.00006 0.00414 0.00408 -2.82474 D43 -0.77614 -0.00002 -0.00004 0.00331 0.00327 -0.77288 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.007718 0.001800 NO RMS Displacement 0.002299 0.001200 NO Predicted change in Energy=-4.560988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.269996 -1.255205 0.006920 2 6 0 -0.753904 -1.295079 0.044398 3 6 0 -0.159095 0.032229 0.335252 4 6 0 -0.860059 1.059208 0.826021 5 6 0 -2.313132 0.989361 1.115557 6 6 0 -2.829008 -0.436849 1.151864 7 1 0 0.919333 0.123045 0.132143 8 1 0 -0.415100 -2.019929 0.834175 9 1 0 -0.367044 -1.674197 -0.939302 10 1 0 -2.606999 -0.809857 -0.965900 11 1 0 -2.673387 -2.299659 0.056762 12 1 0 -0.382437 2.030270 1.029549 13 1 0 -2.525879 1.487358 2.099323 14 1 0 -2.863790 1.569597 0.325592 15 1 0 -2.538060 -0.913594 2.124668 16 1 0 -3.948600 -0.431467 1.101101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517079 0.000000 3 C 2.494231 1.483287 0.000000 4 C 2.831141 2.482915 1.336746 0.000000 5 C 2.503800 2.966014 2.482911 1.483284 0.000000 6 C 1.514298 2.503816 2.831135 2.494218 1.517076 7 H 3.476647 2.195107 1.101139 2.126993 3.488041 8 H 2.170205 1.124252 2.127396 3.111131 3.568966 9 H 2.166129 1.122968 2.140005 3.291038 3.886418 10 H 1.121733 2.165664 2.897298 3.123489 2.766949 11 H 1.120755 2.166506 3.440483 3.893829 3.473972 12 H 3.924665 3.488045 2.126993 1.101139 2.195102 13 H 3.459086 3.886459 3.291050 2.139993 1.122968 14 H 2.904075 3.568901 3.111104 2.127408 1.124252 15 H 2.161808 2.766996 3.123469 2.897261 2.165672 16 H 2.166445 3.473979 3.893826 3.440476 2.166499 6 7 8 9 10 6 C 0.000000 7 H 3.924713 0.000000 8 H 2.904138 2.620286 0.000000 9 H 3.459085 2.456184 1.807502 0.000000 10 H 2.161792 3.809333 3.083660 2.401080 0.000000 11 H 2.166455 4.333914 2.404679 2.588931 1.808246 12 H 3.476687 2.477387 4.055040 4.195198 4.122719 13 H 2.166135 4.195310 4.284512 4.887662 3.831366 14 H 2.170198 4.054868 4.374864 4.284378 2.719503 15 H 1.121733 4.122904 2.719615 3.831415 3.093077 16 H 1.120755 4.994310 3.883308 4.305248 2.493103 11 12 13 14 15 11 H 0.000000 12 H 4.994302 0.000000 13 H 4.305266 2.456321 0.000000 14 H 3.883254 2.620093 1.807503 0.000000 15 H 2.493136 3.809506 2.401117 3.083669 0.000000 16 H 2.491375 4.333912 2.588914 2.404680 1.808248 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 0.693261 -1.178066 -0.304303 2 6 0 1.478929 0.051824 0.109973 3 6 0 0.666881 1.291397 0.045335 4 6 0 -0.666793 1.291445 -0.045219 5 6 0 -1.478917 0.051932 -0.109987 6 6 0 -0.693355 -1.178020 0.304297 7 1 0 1.235486 2.233301 0.090207 8 1 0 1.853078 -0.076458 1.162351 9 1 0 2.381023 0.157216 -0.550464 10 1 0 0.607096 -1.205920 -1.422374 11 1 0 1.245531 -2.099930 0.013906 12 1 0 -1.235293 2.233387 -0.090616 13 1 0 -2.381053 0.157366 0.550386 14 1 0 -1.852995 -0.076292 -1.162397 15 1 0 -0.607215 -1.205904 1.422370 16 1 0 -1.245688 -2.099834 -0.013945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8005391 4.5948763 2.5879370 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2647245161 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000115 0.000018 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161940929469E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 0.9993 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 0.000043393 -0.000027298 -0.000076045 2 6 -0.000086683 -0.000039306 -0.000110824 3 6 -0.000052641 0.000211487 -0.000013826 4 6 0.000170497 -0.000112252 -0.000028891 5 6 -0.000064595 -0.000071385 0.000132192 6 6 -0.000011392 0.000048158 0.000076096 7 1 0.000066595 -0.000033574 -0.000067446 8 1 0.000074807 -0.000104144 0.000132356 9 1 -0.000008102 0.000034971 0.000063918 10 1 -0.000043098 -0.000028907 0.000025345 11 1 0.000001629 -0.000007541 -0.000028559 12 1 -0.000001964 0.000067426 0.000089569 13 1 0.000026950 -0.000020546 -0.000063341 14 1 -0.000066067 0.000108300 -0.000132876 15 1 -0.000042079 -0.000029142 -0.000027251 16 1 -0.000007251 0.000003754 0.000029584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211487 RMS 0.000074214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182668 RMS 0.000043264 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -4.01D-06 DEPred=-4.56D-06 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-02 DXNew= 2.4000D+00 8.1797D-02 Trust test= 8.80D-01 RLast= 2.73D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00286 0.00567 0.00643 0.00803 0.01831 Eigenvalues --- 0.03104 0.03303 0.04258 0.04492 0.05060 Eigenvalues --- 0.05436 0.05876 0.06017 0.07790 0.08199 Eigenvalues --- 0.08335 0.09366 0.09435 0.09485 0.11724 Eigenvalues --- 0.12254 0.14143 0.15999 0.18703 0.18728 Eigenvalues --- 0.21989 0.28863 0.29186 0.30051 0.30842 Eigenvalues --- 0.31169 0.31383 0.31385 0.31395 0.31425 Eigenvalues --- 0.31465 0.31467 0.31474 0.31941 0.33878 Eigenvalues --- 0.50272 0.77513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.98343300D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89960 0.11796 -0.01879 0.00124 Iteration 1 RMS(Cart)= 0.00114715 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86686 0.00003 0.00011 -0.00014 -0.00003 2.86683 R2 2.86161 0.00007 0.00002 0.00028 0.00030 2.86190 R3 2.11977 -0.00002 0.00000 -0.00007 -0.00007 2.11970 R4 2.11792 0.00001 -0.00003 0.00007 0.00004 2.11796 R5 2.80301 0.00012 0.00000 0.00036 0.00036 2.80337 R6 2.12453 0.00018 0.00000 0.00053 0.00053 2.12506 R7 2.12210 -0.00007 -0.00001 -0.00019 -0.00019 2.12191 R8 2.52608 -0.00005 -0.00028 0.00007 -0.00021 2.52587 R9 2.08085 0.00007 0.00000 0.00018 0.00019 2.08104 R10 2.80300 0.00012 0.00000 0.00038 0.00037 2.80337 R11 2.08085 0.00008 0.00000 0.00019 0.00019 2.08104 R12 2.86686 0.00003 0.00011 -0.00012 -0.00002 2.86684 R13 2.12210 -0.00007 -0.00001 -0.00019 -0.00019 2.12191 R14 2.12453 0.00018 0.00000 0.00053 0.00053 2.12506 R15 2.11977 -0.00002 0.00000 -0.00007 -0.00007 2.11970 R16 2.11792 0.00001 -0.00003 0.00007 0.00004 2.11796 A1 1.94383 -0.00002 -0.00007 0.00013 0.00006 1.94389 A2 1.90932 0.00002 -0.00002 0.00034 0.00032 1.90964 A3 1.91145 0.00001 0.00008 -0.00025 -0.00016 1.91128 A4 1.90737 -0.00001 -0.00009 0.00013 0.00003 1.90740 A5 1.91467 0.00001 0.00008 -0.00001 0.00007 1.91474 A6 1.87593 -0.00002 0.00002 -0.00035 -0.00033 1.87560 A7 1.96283 0.00003 -0.00010 0.00043 0.00032 1.96315 A8 1.91289 0.00002 0.00011 -0.00005 0.00005 1.91295 A9 1.90870 -0.00001 -0.00005 0.00010 0.00005 1.90875 A10 1.89478 -0.00002 0.00011 -0.00048 -0.00037 1.89441 A11 1.91317 -0.00003 -0.00006 0.00002 -0.00004 1.91313 A12 1.86909 0.00000 0.00001 -0.00005 -0.00004 1.86905 A13 2.15219 -0.00001 0.00006 -0.00025 -0.00019 2.15200 A14 2.01570 -0.00005 0.00004 -0.00047 -0.00043 2.01527 A15 2.11522 0.00006 -0.00011 0.00070 0.00060 2.11581 A16 2.15219 -0.00002 0.00006 -0.00024 -0.00017 2.15201 A17 2.11522 0.00006 -0.00010 0.00071 0.00060 2.11582 A18 2.01569 -0.00005 0.00004 -0.00047 -0.00042 2.01527 A19 1.96282 0.00003 -0.00010 0.00047 0.00037 1.96319 A20 1.91316 -0.00003 -0.00006 0.00005 -0.00001 1.91315 A21 1.89480 -0.00002 0.00011 -0.00053 -0.00042 1.89438 A22 1.90871 -0.00001 -0.00005 0.00007 0.00002 1.90872 A23 1.91289 0.00003 0.00011 -0.00003 0.00007 1.91296 A24 1.86909 0.00000 0.00001 -0.00006 -0.00005 1.86904 A25 1.94381 -0.00001 -0.00006 0.00018 0.00012 1.94393 A26 1.90739 -0.00001 -0.00010 0.00007 -0.00003 1.90736 A27 1.91465 0.00002 0.00008 0.00003 0.00010 1.91476 A28 1.90933 0.00002 -0.00002 0.00030 0.00028 1.90961 A29 1.91144 0.00001 0.00009 -0.00023 -0.00015 1.91129 A30 1.87594 -0.00002 0.00002 -0.00036 -0.00034 1.87559 D1 -0.76121 -0.00001 -0.00022 -0.00006 -0.00028 -0.76149 D2 1.34813 0.00000 -0.00008 -0.00042 -0.00049 1.34764 D3 -2.89100 0.00001 -0.00003 -0.00045 -0.00048 -2.89148 D4 1.34916 -0.00002 -0.00039 0.00041 0.00002 1.34917 D5 -2.82468 -0.00001 -0.00025 0.00005 -0.00020 -2.82488 D6 -0.78063 0.00000 -0.00021 0.00002 -0.00019 -0.78082 D7 -2.88217 -0.00003 -0.00033 0.00003 -0.00029 -2.88247 D8 -0.77283 -0.00001 -0.00019 -0.00032 -0.00051 -0.77334 D9 1.27122 0.00000 -0.00014 -0.00036 -0.00050 1.27073 D10 1.02880 -0.00002 0.00016 -0.00127 -0.00111 1.02769 D11 -1.08273 -0.00003 0.00029 -0.00181 -0.00152 -1.08425 D12 -3.13533 -0.00001 0.00028 -0.00142 -0.00115 -3.13647 D13 -1.08271 -0.00003 0.00029 -0.00186 -0.00157 -1.08428 D14 3.08894 -0.00004 0.00042 -0.00240 -0.00198 3.08697 D15 1.03635 -0.00002 0.00041 -0.00202 -0.00161 1.03474 D16 -3.13530 -0.00001 0.00027 -0.00150 -0.00123 -3.13653 D17 1.03636 -0.00002 0.00041 -0.00204 -0.00164 1.03472 D18 -1.01624 0.00000 0.00039 -0.00166 -0.00127 -1.01751 D19 0.26670 0.00004 0.00039 0.00218 0.00257 0.26927 D20 -2.88842 0.00002 0.00031 0.00073 0.00104 -2.88739 D21 -1.85301 0.00000 0.00024 0.00230 0.00255 -1.85046 D22 1.27505 -0.00001 0.00017 0.00085 0.00102 1.27606 D23 2.39395 0.00002 0.00020 0.00262 0.00283 2.39678 D24 -0.76118 0.00001 0.00013 0.00117 0.00129 -0.75988 D25 -0.01540 -0.00004 -0.00048 -0.00313 -0.00361 -0.01901 D26 3.14114 -0.00004 -0.00051 -0.00338 -0.00389 3.13725 D27 3.14048 -0.00002 -0.00041 -0.00158 -0.00198 3.13850 D28 0.01383 -0.00003 -0.00043 -0.00183 -0.00227 0.01157 D29 0.26680 0.00003 0.00036 0.00182 0.00218 0.26898 D30 2.39405 0.00002 0.00018 0.00226 0.00244 2.39649 D31 -1.85291 -0.00001 0.00022 0.00192 0.00214 -1.85077 D32 -2.88895 0.00003 0.00039 0.00207 0.00245 -2.88650 D33 -0.76171 0.00002 0.00021 0.00251 0.00272 -0.75899 D34 1.27452 0.00000 0.00025 0.00217 0.00242 1.27694 D35 -0.76130 -0.00001 -0.00020 0.00028 0.00009 -0.76122 D36 1.34909 -0.00002 -0.00038 0.00069 0.00031 1.34940 D37 -2.88223 -0.00002 -0.00031 0.00029 -0.00002 -2.88225 D38 -2.89108 0.00001 -0.00001 -0.00015 -0.00016 -2.89124 D39 -0.78068 0.00000 -0.00019 0.00026 0.00006 -0.78062 D40 1.27118 0.00000 -0.00013 -0.00014 -0.00027 1.27091 D41 1.34805 0.00000 -0.00006 -0.00010 -0.00016 1.34790 D42 -2.82474 -0.00001 -0.00023 0.00031 0.00007 -2.82467 D43 -0.77288 -0.00001 -0.00017 -0.00009 -0.00026 -0.77314 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006397 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-8.119341D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270036 -1.255556 0.007009 2 6 0 -0.753940 -1.294815 0.044251 3 6 0 -0.159080 0.032938 0.333940 4 6 0 -0.859535 1.059170 0.826688 5 6 0 -2.312930 0.989279 1.115610 6 6 0 -2.829317 -0.436742 1.151702 7 1 0 0.919193 0.123533 0.129373 8 1 0 -0.414576 -2.018896 0.834893 9 1 0 -0.367096 -1.674741 -0.939026 10 1 0 -2.607713 -0.811192 -0.965987 11 1 0 -2.672847 -2.300228 0.057465 12 1 0 -0.381892 2.029762 1.032933 13 1 0 -2.526131 1.487407 2.099095 14 1 0 -2.862964 1.569847 0.325054 15 1 0 -2.539387 -0.913729 2.124649 16 1 0 -3.948908 -0.430803 1.100472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517061 0.000000 3 C 2.494641 1.483477 0.000000 4 C 2.831844 2.482861 1.336634 0.000000 5 C 2.504020 2.965694 2.482875 1.483482 0.000000 6 C 1.514455 2.503981 2.831872 2.494680 1.517067 7 H 3.476786 2.195069 1.101239 2.127331 3.488380 8 H 2.170441 1.124534 2.127500 3.110072 3.568146 9 H 2.166075 1.122866 2.140065 3.291582 3.886489 10 H 1.121698 2.165859 2.897959 3.125390 2.767966 11 H 1.120778 2.166387 3.440803 3.894272 3.474200 12 H 3.925674 3.488369 2.127332 1.101239 2.195074 13 H 3.459227 3.886361 3.291532 2.140082 1.122867 14 H 2.904413 3.568349 3.110170 2.127476 1.124533 15 H 2.161897 2.767870 3.125489 2.898092 2.165845 16 H 2.166677 3.474181 3.894281 3.440814 2.166399 6 7 8 9 10 6 C 0.000000 7 H 3.925607 0.000000 8 H 2.904230 2.620439 0.000000 9 H 3.459237 2.455566 1.807619 0.000000 10 H 2.161927 3.809539 3.084083 2.401418 0.000000 11 H 2.166661 4.333882 2.404856 2.588574 1.808017 12 H 3.476727 2.478498 4.053630 4.196687 4.125649 13 H 2.166062 4.196453 4.283811 4.887821 3.832093 14 H 2.170456 4.053989 4.374199 4.284228 2.720531 15 H 1.121696 4.125387 2.720237 3.831983 3.093092 16 H 1.120778 4.994870 3.883822 4.305382 2.492740 11 12 13 14 15 11 H 0.000000 12 H 4.994880 0.000000 13 H 4.305341 2.455323 0.000000 14 H 3.883971 2.620750 1.807615 0.000000 15 H 2.492678 3.809300 2.401309 3.084055 0.000000 16 H 2.492177 4.333883 2.588643 2.404818 1.808011 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 0.693651 -1.178286 -0.303878 2 6 0 1.478731 0.052000 0.110272 3 6 0 0.666787 1.291796 0.044268 4 6 0 -0.666895 1.291730 -0.044504 5 6 0 -1.478756 0.051857 -0.110201 6 6 0 -0.693515 -1.178363 0.303858 7 1 0 1.236007 2.233495 0.088089 8 1 0 1.851922 -0.075414 1.163396 9 1 0 2.381424 0.157043 -0.549226 10 1 0 0.608285 -1.207194 -1.421949 11 1 0 1.246105 -2.099763 0.015212 12 1 0 -1.236272 2.233377 -0.087387 13 1 0 -2.381305 0.156870 0.549501 14 1 0 -1.852188 -0.075636 -1.163230 15 1 0 -0.608103 -1.207284 1.421924 16 1 0 -1.245886 -2.099894 -0.015220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989262 4.5951951 2.5873523 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2582980918 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000094 -0.000044 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161948785860E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 0.9993 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 0.000022939 0.000020481 0.000028073 2 6 -0.000019865 0.000022732 -0.000043932 3 6 0.000010049 -0.000056319 0.000027167 4 6 -0.000035240 0.000003760 0.000053340 5 6 0.000006763 -0.000017413 0.000003699 6 6 0.000030355 0.000017937 -0.000027959 7 1 -0.000007144 -0.000001415 -0.000021668 8 1 0.000011685 0.000009303 0.000017563 9 1 -0.000001631 0.000007208 0.000017145 10 1 -0.000017548 0.000004188 0.000017072 11 1 -0.000004314 0.000003013 -0.000003956 12 1 -0.000013183 0.000006654 -0.000019820 13 1 0.000010897 -0.000003404 -0.000018330 14 1 0.000006529 0.000006167 -0.000016846 15 1 -0.000003306 -0.000018763 -0.000013693 16 1 0.000003014 -0.000004128 0.000002145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056319 RMS 0.000019979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050324 RMS 0.000011755 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -7.86D-07 DEPred=-8.12D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.10D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00538 0.00635 0.00904 0.01834 Eigenvalues --- 0.03120 0.03308 0.04258 0.04460 0.05059 Eigenvalues --- 0.05420 0.05876 0.06036 0.07751 0.08200 Eigenvalues --- 0.08310 0.09250 0.09370 0.09506 0.11744 Eigenvalues --- 0.12257 0.14015 0.15999 0.18723 0.18753 Eigenvalues --- 0.21989 0.28754 0.29188 0.30160 0.30842 Eigenvalues --- 0.31170 0.31382 0.31384 0.31395 0.31407 Eigenvalues --- 0.31465 0.31467 0.31474 0.31616 0.34689 Eigenvalues --- 0.51834 0.77478 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.63080058D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98394 0.02087 -0.01957 0.00899 0.00577 Iteration 1 RMS(Cart)= 0.00040539 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86683 -0.00002 -0.00002 0.00002 0.00000 2.86683 R2 2.86190 -0.00005 0.00002 -0.00009 -0.00008 2.86183 R3 2.11970 -0.00001 0.00000 -0.00003 -0.00003 2.11967 R4 2.11796 0.00000 -0.00002 0.00004 0.00002 2.11798 R5 2.80337 -0.00004 0.00001 -0.00001 0.00000 2.80337 R6 2.12506 0.00001 0.00001 0.00012 0.00012 2.12518 R7 2.12191 -0.00002 -0.00001 -0.00007 -0.00008 2.12182 R8 2.52587 0.00002 0.00004 -0.00002 0.00002 2.52589 R9 2.08104 0.00000 0.00001 0.00000 0.00001 2.08105 R10 2.80337 -0.00004 0.00001 -0.00004 -0.00003 2.80334 R11 2.08104 0.00000 0.00001 0.00000 0.00001 2.08105 R12 2.86684 -0.00002 -0.00002 -0.00002 -0.00004 2.86680 R13 2.12191 -0.00002 -0.00001 -0.00007 -0.00009 2.12182 R14 2.12506 0.00001 0.00001 0.00012 0.00013 2.12519 R15 2.11970 0.00000 0.00000 -0.00002 -0.00002 2.11968 R16 2.11796 0.00000 -0.00002 0.00003 0.00001 2.11798 A1 1.94389 0.00001 -0.00008 0.00009 0.00001 1.94390 A2 1.90964 0.00001 0.00001 0.00018 0.00019 1.90983 A3 1.91128 0.00000 0.00001 0.00003 0.00004 1.91133 A4 1.90740 -0.00002 0.00001 -0.00021 -0.00020 1.90720 A5 1.91474 0.00000 0.00004 0.00001 0.00005 1.91479 A6 1.87560 0.00000 0.00001 -0.00011 -0.00010 1.87550 A7 1.96315 0.00000 -0.00003 0.00015 0.00011 1.96327 A8 1.91295 0.00001 -0.00003 0.00007 0.00003 1.91298 A9 1.90875 0.00000 0.00004 0.00005 0.00009 1.90884 A10 1.89441 -0.00001 -0.00004 -0.00027 -0.00032 1.89409 A11 1.91313 0.00000 0.00005 0.00000 0.00005 1.91318 A12 1.86905 0.00000 0.00001 0.00001 0.00002 1.86907 A13 2.15200 -0.00001 -0.00002 -0.00003 -0.00005 2.15195 A14 2.01527 -0.00001 0.00000 -0.00011 -0.00011 2.01516 A15 2.11581 0.00001 0.00002 0.00016 0.00018 2.11599 A16 2.15201 0.00000 -0.00002 -0.00007 -0.00008 2.15193 A17 2.11582 0.00001 0.00002 0.00016 0.00017 2.11599 A18 2.01527 -0.00001 0.00000 -0.00012 -0.00012 2.01515 A19 1.96319 0.00000 -0.00003 0.00004 0.00001 1.96320 A20 1.91315 -0.00001 0.00005 -0.00006 -0.00001 1.91314 A21 1.89438 0.00000 -0.00004 -0.00016 -0.00020 1.89417 A22 1.90872 0.00001 0.00004 0.00013 0.00017 1.90889 A23 1.91296 0.00000 -0.00003 0.00002 -0.00001 1.91295 A24 1.86904 0.00000 0.00002 0.00002 0.00004 1.86908 A25 1.94393 0.00000 -0.00008 -0.00003 -0.00011 1.94382 A26 1.90736 -0.00001 0.00001 -0.00008 -0.00007 1.90729 A27 1.91476 0.00000 0.00004 -0.00006 -0.00002 1.91474 A28 1.90961 0.00001 0.00001 0.00026 0.00027 1.90988 A29 1.91129 0.00000 0.00001 0.00000 0.00001 1.91130 A30 1.87559 0.00000 0.00001 -0.00009 -0.00008 1.87551 D1 -0.76149 0.00000 -0.00018 0.00043 0.00024 -0.76125 D2 1.34764 -0.00001 -0.00028 0.00022 -0.00006 1.34758 D3 -2.89148 0.00000 -0.00026 0.00030 0.00004 -2.89144 D4 1.34917 -0.00001 -0.00021 0.00034 0.00013 1.34930 D5 -2.82488 -0.00001 -0.00031 0.00013 -0.00018 -2.82506 D6 -0.78082 0.00000 -0.00029 0.00021 -0.00008 -0.78090 D7 -2.88247 0.00000 -0.00019 0.00033 0.00014 -2.88233 D8 -0.77334 -0.00001 -0.00029 0.00012 -0.00017 -0.77350 D9 1.27073 0.00000 -0.00027 0.00020 -0.00007 1.27066 D10 1.02769 0.00000 0.00027 -0.00028 0.00000 1.02769 D11 -1.08425 -0.00001 0.00030 -0.00052 -0.00022 -1.08447 D12 -3.13647 0.00000 0.00026 -0.00034 -0.00007 -3.13655 D13 -1.08428 -0.00001 0.00030 -0.00042 -0.00011 -1.08439 D14 3.08697 -0.00002 0.00033 -0.00066 -0.00033 3.08663 D15 1.03474 -0.00001 0.00029 -0.00048 -0.00019 1.03456 D16 -3.13653 0.00001 0.00026 -0.00017 0.00010 -3.13643 D17 1.03472 0.00000 0.00029 -0.00041 -0.00012 1.03460 D18 -1.01751 0.00001 0.00025 -0.00023 0.00003 -1.01748 D19 0.26927 -0.00001 0.00003 -0.00005 -0.00002 0.26925 D20 -2.88739 0.00001 0.00001 0.00173 0.00173 -2.88566 D21 -1.85046 -0.00001 0.00012 -0.00004 0.00008 -1.85038 D22 1.27606 0.00000 0.00010 0.00174 0.00183 1.27790 D23 2.39678 0.00000 0.00010 0.00011 0.00021 2.39699 D24 -0.75988 0.00001 0.00007 0.00189 0.00196 -0.75792 D25 -0.01901 0.00000 0.00005 -0.00061 -0.00056 -0.01957 D26 3.13725 0.00002 0.00012 0.00157 0.00169 3.13894 D27 3.13850 -0.00002 0.00008 -0.00248 -0.00241 3.13609 D28 0.01157 0.00000 0.00015 -0.00030 -0.00016 0.01141 D29 0.26898 0.00000 0.00004 0.00081 0.00084 0.26983 D30 2.39649 0.00001 0.00011 0.00095 0.00106 2.39755 D31 -1.85077 0.00000 0.00013 0.00086 0.00099 -1.84978 D32 -2.88650 -0.00001 -0.00003 -0.00126 -0.00128 -2.88778 D33 -0.75899 -0.00001 0.00004 -0.00111 -0.00107 -0.76006 D34 1.27694 -0.00001 0.00007 -0.00121 -0.00114 1.27580 D35 -0.76122 -0.00001 -0.00019 -0.00037 -0.00056 -0.76178 D36 1.34940 -0.00001 -0.00022 -0.00032 -0.00054 1.34887 D37 -2.88225 0.00000 -0.00020 -0.00027 -0.00047 -2.88273 D38 -2.89124 0.00000 -0.00027 -0.00040 -0.00067 -2.89191 D39 -0.78062 0.00000 -0.00029 -0.00036 -0.00065 -0.78127 D40 1.27091 0.00000 -0.00027 -0.00031 -0.00058 1.27033 D41 1.34790 -0.00001 -0.00029 -0.00052 -0.00081 1.34709 D42 -2.82467 -0.00001 -0.00032 -0.00047 -0.00079 -2.82546 D43 -0.77314 -0.00001 -0.00030 -0.00043 -0.00072 -0.77386 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002070 0.001800 NO RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.156414D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270043 -1.255490 0.007071 2 6 0 -0.753950 -1.294782 0.044325 3 6 0 -0.158922 0.032795 0.334467 4 6 0 -0.859305 1.058925 0.827556 5 6 0 -2.312838 0.989157 1.115730 6 6 0 -2.829325 -0.436806 1.151801 7 1 0 0.919020 0.123716 0.128278 8 1 0 -0.414551 -2.018935 0.834979 9 1 0 -0.367021 -1.674556 -0.938928 10 1 0 -2.607895 -0.810942 -0.965761 11 1 0 -2.672920 -2.300158 0.057305 12 1 0 -0.382087 2.029957 1.032731 13 1 0 -2.526535 1.487646 2.098871 14 1 0 -2.862280 1.569577 0.324557 15 1 0 -2.539585 -0.914074 2.124655 16 1 0 -3.948918 -0.430798 1.100485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517059 0.000000 3 C 2.494735 1.483477 0.000000 4 C 2.831942 2.482839 1.336643 0.000000 5 C 2.503877 2.965539 2.482812 1.483466 0.000000 6 C 1.514414 2.503958 2.831893 2.494659 1.517047 7 H 3.476640 2.194998 1.101244 2.127450 3.488403 8 H 2.170514 1.124599 2.127312 3.109837 3.568044 9 H 2.166107 1.122821 2.140067 3.291614 3.886282 10 H 1.121682 2.165984 2.898268 3.125693 2.767674 11 H 1.120787 2.166424 3.440883 3.894345 3.474120 12 H 3.925624 3.488427 2.127447 1.101243 2.194984 13 H 3.459222 3.886531 3.291703 2.140024 1.122820 14 H 2.903885 3.567651 3.109653 2.127365 1.124601 15 H 2.161800 2.767888 3.125523 2.898022 2.166018 16 H 2.166632 3.474157 3.894326 3.440854 2.166394 6 7 8 9 10 6 C 0.000000 7 H 3.925796 0.000000 8 H 2.904246 2.620838 0.000000 9 H 3.459207 2.454916 1.807651 0.000000 10 H 2.161731 3.809152 3.084263 2.401680 0.000000 11 H 2.166671 4.333848 2.405015 2.588634 1.807943 12 H 3.476790 2.478844 4.053849 4.196556 4.125397 13 H 2.166135 4.197070 4.284159 4.887867 3.831722 14 H 2.170482 4.053056 4.373709 4.283352 2.719651 15 H 1.121685 4.126073 2.720249 3.831958 3.092891 16 H 1.120785 4.994947 3.883868 4.305360 2.492433 11 12 13 14 15 11 H 0.000000 12 H 4.994924 0.000000 13 H 4.305447 2.455487 0.000000 14 H 3.883571 2.620079 1.807659 0.000000 15 H 2.492577 3.809779 2.401894 3.084316 0.000000 16 H 2.492168 4.333843 2.588508 2.405067 1.807954 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 0.693388 -1.178434 -0.303865 2 6 0 1.478692 0.051739 0.110189 3 6 0 0.667002 1.291718 0.044499 4 6 0 -0.666710 1.291888 -0.043977 5 6 0 -1.478638 0.052112 -0.110309 6 6 0 -0.693729 -1.178252 0.303883 7 1 0 1.236678 2.233226 0.086567 8 1 0 1.851873 -0.075621 1.163393 9 1 0 2.381356 0.156688 -0.549290 10 1 0 0.607774 -1.207509 -1.421897 11 1 0 1.245713 -2.100024 0.015152 12 1 0 -1.235996 2.233531 -0.088234 13 1 0 -2.381573 0.157168 0.548777 14 1 0 -1.851363 -0.075042 -1.163702 15 1 0 -0.608224 -1.207361 1.421925 16 1 0 -1.246270 -2.099684 -0.015209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987462 4.5955220 2.5874016 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2589454997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000008 0.000090 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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. SCF Done: E(RAM1) = -0.161947917304E-01 A.U. after 8 cycles NFock= 7 Conv=0.61D-08 -V/T= 0.9993 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 0.000026946 0.000001927 0.000006460 2 6 0.000000902 -0.000012540 0.000058578 3 6 -0.000022908 -0.000000018 -0.000092344 4 6 -0.000039039 0.000038537 -0.000091943 5 6 0.000004874 -0.000015788 0.000033917 6 6 0.000004715 0.000014975 -0.000006523 7 1 0.000001586 -0.000008012 0.000056037 8 1 -0.000014539 0.000007088 -0.000014276 9 1 -0.000000411 0.000003729 -0.000002699 10 1 0.000002346 0.000003675 -0.000008008 11 1 0.000005069 0.000004158 0.000002062 12 1 0.000014383 -0.000024982 0.000039000 13 1 -0.000007767 -0.000003314 0.000005000 14 1 0.000015976 -0.000013223 0.000012415 15 1 0.000006309 0.000002891 0.000000042 16 1 0.000001557 0.000000899 0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092344 RMS 0.000026419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039592 RMS 0.000011475 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= 8.69D-08 DEPred=-1.16D-07 R=-7.51D-01 Trust test=-7.51D-01 RLast= 5.56D-03 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00301 0.00619 0.00633 0.01627 0.01832 Eigenvalues --- 0.03146 0.03489 0.04303 0.04421 0.05060 Eigenvalues --- 0.05380 0.05881 0.06034 0.07617 0.08189 Eigenvalues --- 0.08203 0.09097 0.09371 0.09760 0.11738 Eigenvalues --- 0.12280 0.13690 0.15999 0.18567 0.18730 Eigenvalues --- 0.21990 0.28194 0.29196 0.29965 0.30842 Eigenvalues --- 0.31170 0.31382 0.31383 0.31391 0.31440 Eigenvalues --- 0.31465 0.31468 0.31474 0.31765 0.34848 Eigenvalues --- 0.51818 0.76670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.07023194D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.35559 0.65386 -0.01083 -0.01227 0.01365 Iteration 1 RMS(Cart)= 0.00028150 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86683 -0.00003 -0.00002 -0.00001 -0.00003 2.86680 R2 2.86183 0.00000 0.00005 -0.00008 -0.00003 2.86180 R3 2.11967 0.00001 0.00002 0.00000 0.00001 2.11968 R4 2.11798 -0.00001 -0.00003 0.00002 -0.00001 2.11797 R5 2.80337 -0.00002 -0.00001 -0.00005 -0.00005 2.80331 R6 2.12518 -0.00002 -0.00007 0.00002 -0.00005 2.12514 R7 2.12182 0.00000 0.00004 -0.00003 0.00000 2.12183 R8 2.52589 0.00000 0.00006 -0.00003 0.00003 2.52592 R9 2.08105 -0.00001 0.00002 -0.00004 -0.00002 2.08103 R10 2.80334 -0.00002 0.00001 -0.00004 -0.00003 2.80331 R11 2.08105 -0.00001 0.00002 -0.00004 -0.00002 2.08103 R12 2.86680 -0.00002 0.00000 -0.00001 -0.00001 2.86680 R13 2.12182 0.00000 0.00004 -0.00003 0.00001 2.12183 R14 2.12519 -0.00002 -0.00007 0.00002 -0.00005 2.12514 R15 2.11968 0.00000 0.00001 -0.00001 0.00000 2.11968 R16 2.11798 0.00000 -0.00003 0.00002 -0.00001 2.11797 A1 1.94390 0.00000 -0.00005 -0.00004 -0.00008 1.94382 A2 1.90983 0.00000 -0.00011 0.00013 0.00002 1.90985 A3 1.91133 0.00000 -0.00003 0.00004 0.00001 1.91134 A4 1.90720 0.00001 0.00013 -0.00010 0.00003 1.90723 A5 1.91479 0.00000 -0.00001 0.00000 -0.00001 1.91478 A6 1.87550 0.00000 0.00007 -0.00003 0.00004 1.87554 A7 1.96327 0.00000 -0.00011 0.00001 -0.00009 1.96317 A8 1.91298 -0.00001 -0.00001 -0.00001 -0.00002 1.91296 A9 1.90884 0.00001 -0.00005 0.00009 0.00004 1.90887 A10 1.89409 0.00001 0.00020 -0.00013 0.00007 1.89416 A11 1.91318 0.00000 -0.00002 0.00001 -0.00001 1.91317 A12 1.86907 0.00000 0.00000 0.00003 0.00003 1.86910 A13 2.15195 0.00001 0.00002 -0.00002 0.00000 2.15195 A14 2.01516 0.00001 0.00008 -0.00003 0.00005 2.01521 A15 2.11599 -0.00001 -0.00012 0.00005 -0.00007 2.11593 A16 2.15193 0.00000 0.00004 -0.00001 0.00003 2.15196 A17 2.11599 -0.00001 -0.00011 0.00005 -0.00006 2.11593 A18 2.01515 0.00001 0.00009 -0.00003 0.00005 2.01521 A19 1.96320 -0.00001 -0.00004 0.00002 -0.00002 1.96318 A20 1.91314 0.00001 0.00002 0.00002 0.00003 1.91317 A21 1.89417 -0.00001 0.00012 -0.00014 -0.00002 1.89416 A22 1.90889 -0.00001 -0.00010 0.00008 -0.00002 1.90887 A23 1.91295 0.00001 0.00001 0.00000 0.00001 1.91296 A24 1.86908 0.00000 -0.00001 0.00002 0.00002 1.86909 A25 1.94382 0.00001 0.00003 -0.00003 0.00001 1.94383 A26 1.90729 -0.00001 0.00004 -0.00011 -0.00006 1.90723 A27 1.91474 0.00000 0.00004 0.00000 0.00004 1.91478 A28 1.90988 0.00000 -0.00016 0.00012 -0.00004 1.90984 A29 1.91130 -0.00001 -0.00001 0.00004 0.00003 1.91134 A30 1.87551 0.00000 0.00005 -0.00003 0.00002 1.87554 D1 -0.76125 -0.00001 -0.00029 -0.00008 -0.00036 -0.76161 D2 1.34758 0.00000 -0.00011 -0.00024 -0.00036 1.34722 D3 -2.89144 0.00000 -0.00015 -0.00017 -0.00031 -2.89176 D4 1.34930 0.00000 -0.00023 -0.00014 -0.00037 1.34893 D5 -2.82506 0.00000 -0.00006 -0.00030 -0.00036 -2.82542 D6 -0.78090 0.00000 -0.00009 -0.00022 -0.00032 -0.78122 D7 -2.88233 0.00000 -0.00022 -0.00008 -0.00030 -2.88263 D8 -0.77350 0.00000 -0.00005 -0.00024 -0.00030 -0.77380 D9 1.27066 0.00000 -0.00009 -0.00017 -0.00025 1.27040 D10 1.02769 0.00001 0.00017 0.00006 0.00023 1.02791 D11 -1.08447 0.00001 0.00032 0.00000 0.00031 -1.08416 D12 -3.13655 0.00001 0.00021 0.00010 0.00030 -3.13625 D13 -1.08439 0.00000 0.00025 -0.00001 0.00023 -1.08416 D14 3.08663 0.00000 0.00040 -0.00007 0.00032 3.08695 D15 1.03456 0.00000 0.00028 0.00003 0.00031 1.03486 D16 -3.13643 0.00000 0.00009 0.00008 0.00018 -3.13625 D17 1.03460 0.00000 0.00024 0.00002 0.00026 1.03486 D18 -1.01748 0.00000 0.00013 0.00012 0.00025 -1.01723 D19 0.26925 0.00001 0.00011 0.00002 0.00013 0.26938 D20 -2.88566 -0.00002 -0.00105 -0.00017 -0.00122 -2.88687 D21 -1.85038 0.00002 0.00005 0.00012 0.00017 -1.85021 D22 1.27790 -0.00002 -0.00110 -0.00008 -0.00118 1.27672 D23 2.39699 0.00001 -0.00005 0.00015 0.00010 2.39709 D24 -0.75792 -0.00002 -0.00120 -0.00004 -0.00124 -0.75916 D25 -0.01957 0.00000 0.00029 0.00003 0.00032 -0.01925 D26 3.13894 -0.00003 -0.00115 -0.00007 -0.00122 3.13772 D27 3.13609 0.00004 0.00150 0.00024 0.00174 3.13783 D28 0.01141 0.00000 0.00006 0.00014 0.00020 0.01161 D29 0.26983 -0.00002 -0.00046 -0.00003 -0.00049 0.26934 D30 2.39755 -0.00002 -0.00060 0.00010 -0.00051 2.39705 D31 -1.84978 -0.00001 -0.00053 0.00005 -0.00048 -1.85026 D32 -2.88778 0.00002 0.00091 0.00006 0.00097 -2.88681 D33 -0.76006 0.00002 0.00076 0.00019 0.00095 -0.75910 D34 1.27580 0.00002 0.00083 0.00015 0.00098 1.27678 D35 -0.76178 0.00001 0.00023 -0.00002 0.00021 -0.76157 D36 1.34887 0.00001 0.00020 -0.00010 0.00011 1.34897 D37 -2.88273 0.00001 0.00017 -0.00004 0.00013 -2.88260 D38 -2.89191 0.00000 0.00031 -0.00012 0.00019 -2.89172 D39 -0.78127 0.00000 0.00028 -0.00019 0.00009 -0.78118 D40 1.27033 0.00000 0.00025 -0.00013 0.00011 1.27044 D41 1.34709 0.00000 0.00037 -0.00019 0.00018 1.34727 D42 -2.82546 0.00000 0.00034 -0.00026 0.00008 -2.82538 D43 -0.77386 0.00000 0.00031 -0.00021 0.00010 -0.77376 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-1.470411D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5171 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5144 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1217 -DE/DX = 0.0 ! ! R4 R(1,11) 1.1208 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4835 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1246 -DE/DX = 0.0 ! ! R7 R(2,9) 1.1228 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3366 -DE/DX = 0.0 ! ! R9 R(3,7) 1.1012 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4835 -DE/DX = 0.0 ! ! R11 R(4,12) 1.1012 -DE/DX = 0.0 ! ! R12 R(5,6) 1.517 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1228 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1246 -DE/DX = 0.0 ! ! R15 R(6,15) 1.1217 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1208 -DE/DX = 0.0 ! ! A1 A(2,1,6) 111.3774 -DE/DX = 0.0 ! ! A2 A(2,1,10) 109.425 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.511 -DE/DX = 0.0 ! ! A4 A(6,1,10) 109.2746 -DE/DX = 0.0 ! ! A5 A(6,1,11) 109.7094 -DE/DX = 0.0 ! ! A6 A(10,1,11) 107.4582 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.487 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.6058 -DE/DX = 0.0 ! ! A9 A(1,2,9) 109.3684 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.5235 -DE/DX = 0.0 ! ! A11 A(3,2,9) 109.6173 -DE/DX = 0.0 ! ! A12 A(8,2,9) 107.0897 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.2979 -DE/DX = 0.0 ! ! A14 A(2,3,7) 115.4601 -DE/DX = 0.0 ! ! A15 A(4,3,7) 121.2375 -DE/DX = 0.0 ! ! A16 A(3,4,5) 123.2965 -DE/DX = 0.0 ! ! A17 A(3,4,12) 121.2373 -DE/DX = 0.0 ! ! A18 A(5,4,12) 115.4598 -DE/DX = 0.0 ! ! A19 A(4,5,6) 112.4831 -DE/DX = 0.0 ! ! A20 A(4,5,13) 109.6147 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.5282 -DE/DX = 0.0 ! ! A22 A(6,5,13) 109.3714 -DE/DX = 0.0 ! ! A23 A(6,5,14) 109.604 -DE/DX = 0.0 ! ! A24 A(13,5,14) 107.0903 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.3727 -DE/DX = 0.0 ! ! A26 A(1,6,15) 109.2798 -DE/DX = 0.0 ! ! A27 A(1,6,16) 109.7065 -DE/DX = 0.0 ! ! A28 A(5,6,15) 109.4282 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.5097 -DE/DX = 0.0 ! ! A30 A(15,6,16) 107.4591 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -43.6162 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 77.2106 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -165.6675 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 77.3091 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -161.864 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -44.7422 -DE/DX = 0.0 ! ! D7 D(11,1,2,3) -165.1454 -DE/DX = 0.0 ! ! D8 D(11,1,2,8) -44.3185 -DE/DX = 0.0 ! ! D9 D(11,1,2,9) 72.8034 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 58.8822 -DE/DX = 0.0 ! ! D11 D(2,1,6,15) -62.1356 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -179.711 -DE/DX = 0.0 ! ! D13 D(10,1,6,5) -62.1312 -DE/DX = 0.0 ! ! D14 D(10,1,6,15) 176.851 -DE/DX = 0.0 ! ! D15 D(10,1,6,16) 59.2756 -DE/DX = 0.0 ! ! D16 D(11,1,6,5) -179.7042 -DE/DX = 0.0 ! ! D17 D(11,1,6,15) 59.2781 -DE/DX = 0.0 ! ! D18 D(11,1,6,16) -58.2973 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 15.4271 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -165.3359 -DE/DX = 0.0 ! ! D21 D(8,2,3,4) -106.0189 -DE/DX = 0.0 ! ! D22 D(8,2,3,7) 73.2182 -DE/DX = 0.0 ! ! D23 D(9,2,3,4) 137.3373 -DE/DX = 0.0 ! ! D24 D(9,2,3,7) -43.4257 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -1.121 -DE/DX = 0.0 ! ! D26 D(2,3,4,12) 179.8481 -DE/DX = 0.0 ! ! D27 D(7,3,4,5) 179.6847 -DE/DX = 0.0 ! ! D28 D(7,3,4,12) 0.6538 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 15.46 -DE/DX = 0.0 ! ! D30 D(3,4,5,13) 137.3696 -DE/DX = 0.0 ! ! D31 D(3,4,5,14) -105.9845 -DE/DX = 0.0 ! ! D32 D(12,4,5,6) -165.4578 -DE/DX = 0.0 ! ! D33 D(12,4,5,13) -43.5481 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 73.0977 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -43.6466 -DE/DX = 0.0 ! ! D36 D(4,5,6,15) 77.2843 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -165.168 -DE/DX = 0.0 ! ! D38 D(13,5,6,1) -165.6942 -DE/DX = 0.0 ! ! D39 D(13,5,6,15) -44.7633 -DE/DX = 0.0 ! ! D40 D(13,5,6,16) 72.7844 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) 77.1824 -DE/DX = 0.0 ! ! D42 D(14,5,6,15) -161.8867 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) -44.339 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.270043 -1.255490 0.007071 2 6 0 -0.753950 -1.294782 0.044325 3 6 0 -0.158922 0.032795 0.334467 4 6 0 -0.859305 1.058925 0.827556 5 6 0 -2.312838 0.989157 1.115730 6 6 0 -2.829325 -0.436806 1.151801 7 1 0 0.919020 0.123716 0.128278 8 1 0 -0.414551 -2.018935 0.834979 9 1 0 -0.367021 -1.674556 -0.938928 10 1 0 -2.607895 -0.810942 -0.965761 11 1 0 -2.672920 -2.300158 0.057305 12 1 0 -0.382087 2.029957 1.032731 13 1 0 -2.526535 1.487646 2.098871 14 1 0 -2.862280 1.569577 0.324557 15 1 0 -2.539585 -0.914074 2.124655 16 1 0 -3.948918 -0.430798 1.100485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517059 0.000000 3 C 2.494735 1.483477 0.000000 4 C 2.831942 2.482839 1.336643 0.000000 5 C 2.503877 2.965539 2.482812 1.483466 0.000000 6 C 1.514414 2.503958 2.831893 2.494659 1.517047 7 H 3.476640 2.194998 1.101244 2.127450 3.488403 8 H 2.170514 1.124599 2.127312 3.109837 3.568044 9 H 2.166107 1.122821 2.140067 3.291614 3.886282 10 H 1.121682 2.165984 2.898268 3.125693 2.767674 11 H 1.120787 2.166424 3.440883 3.894345 3.474120 12 H 3.925624 3.488427 2.127447 1.101243 2.194984 13 H 3.459222 3.886531 3.291703 2.140024 1.122820 14 H 2.903885 3.567651 3.109653 2.127365 1.124601 15 H 2.161800 2.767888 3.125523 2.898022 2.166018 16 H 2.166632 3.474157 3.894326 3.440854 2.166394 6 7 8 9 10 6 C 0.000000 7 H 3.925796 0.000000 8 H 2.904246 2.620838 0.000000 9 H 3.459207 2.454916 1.807651 0.000000 10 H 2.161731 3.809152 3.084263 2.401680 0.000000 11 H 2.166671 4.333848 2.405015 2.588634 1.807943 12 H 3.476790 2.478844 4.053849 4.196556 4.125397 13 H 2.166135 4.197070 4.284159 4.887867 3.831722 14 H 2.170482 4.053056 4.373709 4.283352 2.719651 15 H 1.121685 4.126073 2.720249 3.831958 3.092891 16 H 1.120785 4.994947 3.883868 4.305360 2.492433 11 12 13 14 15 11 H 0.000000 12 H 4.994924 0.000000 13 H 4.305447 2.455487 0.000000 14 H 3.883571 2.620079 1.807659 0.000000 15 H 2.492577 3.809779 2.401894 3.084316 0.000000 16 H 2.492168 4.333843 2.588508 2.405067 1.807954 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 0.693388 -1.178434 -0.303865 2 6 0 1.478692 0.051739 0.110189 3 6 0 0.667002 1.291718 0.044499 4 6 0 -0.666710 1.291888 -0.043977 5 6 0 -1.478638 0.052112 -0.110309 6 6 0 -0.693729 -1.178252 0.303883 7 1 0 1.236678 2.233226 0.086567 8 1 0 1.851873 -0.075621 1.163393 9 1 0 2.381356 0.156688 -0.549290 10 1 0 0.607774 -1.207509 -1.421897 11 1 0 1.245713 -2.100024 0.015152 12 1 0 -1.235996 2.233531 -0.088234 13 1 0 -2.381573 0.157168 0.548777 14 1 0 -1.851363 -0.075042 -1.163702 15 1 0 -0.608224 -1.207361 1.421925 16 1 0 -1.246270 -2.099684 -0.015209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7987462 4.5955220 2.5874016 ********************************************************************** 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 -- -1.42253 -1.15701 -1.15637 -0.87482 -0.84281 Alpha occ. eigenvalues -- -0.66917 -0.62303 -0.56228 -0.53615 -0.51906 Alpha occ. eigenvalues -- -0.49396 -0.48212 -0.47908 -0.42093 -0.41427 Alpha occ. eigenvalues -- -0.40526 -0.34877 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14081 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16448 0.16612 0.17092 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18835 0.19453 0.19775 Alpha virt. eigenvalues -- 0.21310 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154245 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129340 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166059 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166061 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129339 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154245 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.880569 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913386 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.915054 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.919230 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922125 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.880571 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.915058 0.000000 0.000000 0.000000 14 H 0.000000 0.913380 0.000000 0.000000 15 H 0.000000 0.000000 0.919204 0.000000 16 H 0.000000 0.000000 0.000000 0.922134 Mulliken charges: 1 1 C -0.154245 2 C -0.129340 3 C -0.166059 4 C -0.166061 5 C -0.129339 6 C -0.154245 7 H 0.119431 8 H 0.086614 9 H 0.084946 10 H 0.080770 11 H 0.077875 12 H 0.119429 13 H 0.084942 14 H 0.086620 15 H 0.080796 16 H 0.077866 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004401 2 C 0.042220 3 C -0.046628 4 C -0.046633 5 C 0.042223 6 C 0.004417 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.1831 Z= -0.0019 Tot= 0.1831 N-N= 1.452589454997D+02 E-N=-2.460863521928D+02 KE=-2.164866916075D+01 1\1\GINC-CX1-29-9-4\FOpt\RAM1\ZDO\C6H10\SCAN-USER-1\07-Feb-2014\0\\# o pt am1 geom=connectivity\\Title Card Required\\0,1\C,-2.2700430555,-1. 2554904623,0.0070706925\C,-0.7539503468,-1.2947823312,0.0443250606\C,- 0.1589215883,0.032795429,0.3344667768\C,-0.8593051159,1.0589250214,0.8 275557862\C,-2.3128384795,0.9891571831,1.1157299348\C,-2.8293249938,-0 .4368060223,1.1518014207\H,0.9190197598,0.1237163322,0.1282777635\H,-0 .4145507302,-2.0189351392,0.8349792268\H,-0.3670214265,-1.6745559547,- 0.938927519\H,-2.6078954967,-0.8109415562,-0.9657610875\H,-2.672920208 ,-2.3001575145,0.0573054125\H,-0.3820872912,2.0299572544,1.0327308195\ H,-2.526535451,1.4876460089,2.0988714536\H,-2.862279709,1.5695769047,0 .3245566451\H,-2.5395852548,-0.9140741544,2.1246546127\H,-3.9489184126 ,-0.4307979989,1.1004850011\\Version=ES64L-G09RevD.01\State=1-A\HF=-0. 0161948\RMSD=6.078e-09\RMSF=2.642e-05\Dipole=-0.0596547,-0.040385,-0.0 007359\PG=C01 [X(C6H10)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 36.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 7 16:54:39 2014.