Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1988. 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: EM64W-G09RevD.01 13-Apr-2013 04-Feb-2014 ****************************************** %chk=E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=modredundant rhf/3-21g scrf=check guess=tcheck geom=connectivity ---------------------------------------------------------------------- 1/14=-1,18=120,19=15,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=1,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,70=5,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97875 1.20505 0.25691 H 1.30374 2.12417 -0.19847 H 0.82406 1.27742 1.31747 C 1.41241 -0.00174 -0.27765 C 0.97541 -1.20748 0.25655 H 1.80428 -0.00214 -1.2796 H 1.29822 -2.12731 -0.19895 H 0.82167 -1.27942 1.31733 C -0.97877 -1.20497 -0.25663 H -1.30336 -2.12409 0.19902 H -0.82486 -1.27718 -1.31731 C -1.41238 0.00182 0.27781 C -0.97557 1.20733 -0.25697 H -1.80351 0.00244 1.28005 H -1.29828 2.1274 0.19809 H -0.82111 1.27865 -1.31769 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 13 F B 5 9 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3893 estimate D2E/DX2 ! ! R4 R(1,13) 2.0207 Frozen ! ! R5 R(4,5) 1.3893 estimate D2E/DX2 ! ! R6 R(4,6) 1.0759 estimate D2E/DX2 ! ! R7 R(5,7) 1.076 estimate D2E/DX2 ! ! R8 R(5,8) 1.0743 estimate D2E/DX2 ! ! R9 R(5,9) 2.0204 Frozen ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.0742 estimate D2E/DX2 ! ! R12 R(9,12) 1.3892 estimate D2E/DX2 ! ! R13 R(12,13) 1.3893 estimate D2E/DX2 ! ! R14 R(12,14) 1.0759 estimate D2E/DX2 ! ! R15 R(13,15) 1.076 estimate D2E/DX2 ! ! R16 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8147 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.0039 estimate D2E/DX2 ! ! A3 A(2,1,13) 100.575 estimate D2E/DX2 ! ! A4 A(3,1,4) 118.9036 estimate D2E/DX2 ! ! A5 A(3,1,13) 96.415 estimate D2E/DX2 ! ! A6 A(4,1,13) 101.8304 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.5128 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.187 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.187 estimate D2E/DX2 ! ! A10 A(4,5,7) 118.9976 estimate D2E/DX2 ! ! A11 A(4,5,8) 118.8695 estimate D2E/DX2 ! ! A12 A(4,5,9) 101.8581 estimate D2E/DX2 ! ! A13 A(7,5,8) 113.8096 estimate D2E/DX2 ! ! A14 A(7,5,9) 100.5856 estimate D2E/DX2 ! ! A15 A(8,5,9) 96.4578 estimate D2E/DX2 ! ! A16 A(5,9,10) 100.5535 estimate D2E/DX2 ! ! A17 A(5,9,11) 96.4382 estimate D2E/DX2 ! ! A18 A(5,9,12) 101.8441 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.8242 estimate D2E/DX2 ! ! A20 A(10,9,12) 119.0096 estimate D2E/DX2 ! ! A21 A(11,9,12) 118.8796 estimate D2E/DX2 ! ! A22 A(9,12,13) 120.501 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.1874 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.19 estimate D2E/DX2 ! ! A25 A(1,13,12) 101.8421 estimate D2E/DX2 ! ! A26 A(1,13,15) 100.5725 estimate D2E/DX2 ! ! A27 A(1,13,16) 96.4376 estimate D2E/DX2 ! ! A28 A(12,13,15) 119.0054 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.8746 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.8244 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -177.7639 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -18.0655 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 35.78 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -164.5216 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -68.4636 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 91.2349 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8837 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.2194 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.5391 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.3733 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.5236 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.282 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 54.9918 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8886 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.3529 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 177.7863 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -35.8425 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 68.4574 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 18.0879 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 164.4591 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -91.2411 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.852 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.3937 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9569 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.249 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.5054 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.8559 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.5022 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.2566 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.3929 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 68.4729 estimate D2E/DX2 ! ! D32 D(5,9,12,14) -91.1998 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 177.7585 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 18.0858 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -35.7984 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 164.5289 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -68.4927 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -177.7984 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 35.7749 estimate D2E/DX2 ! ! D40 D(14,12,13,1) 91.1794 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -18.1262 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -164.553 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074225 1.801436 0.000000 4 C 1.389303 2.130163 2.127631 0.000000 5 C 2.412529 3.378571 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056608 1.075853 2.121231 7 H 3.378532 4.251486 3.757193 2.130087 1.075999 8 H 2.705874 3.756924 2.556833 2.127300 1.074277 9 C 3.147026 4.036882 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479511 2.456890 11 H 3.448568 4.165568 4.023303 2.777232 2.392253 12 C 2.676878 3.479732 2.776637 2.878883 2.676635 13 C 2.020744 2.457491 2.392162 2.676696 3.146632 14 H 3.199061 4.042613 2.920797 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447689 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801426 0.000000 9 C 3.199784 2.457381 2.392596 0.000000 10 H 4.043070 2.631847 2.545560 1.075993 0.000000 11 H 2.922246 2.545761 3.106833 1.074214 1.801517 12 C 3.573847 3.479624 2.777256 1.389230 2.130152 13 C 3.199389 4.036488 3.448535 2.412294 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437394 15 H 4.042817 5.000200 4.165732 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705371 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389261 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075994 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 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 -0.978745 -1.205051 0.256908 2 1 0 -1.303739 -2.124175 -0.198469 3 1 0 -0.824060 -1.277416 1.317472 4 6 0 -1.412411 0.001740 -0.277651 5 6 0 -0.975414 1.207476 0.256551 6 1 0 -1.804277 0.002135 -1.279599 7 1 0 -1.298220 2.127307 -0.198951 8 1 0 -0.821674 1.279416 1.317334 9 6 0 0.978770 1.204967 -0.256633 10 1 0 1.303362 2.124087 0.199020 11 1 0 0.824859 1.277182 -1.317308 12 6 0 1.412376 -0.001814 0.277806 13 6 0 0.975566 -1.207325 -0.256971 14 1 0 1.803505 -0.002443 1.280046 15 1 0 1.298285 -2.127398 0.198090 16 1 0 0.821115 -1.278648 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904039 4.0336599 2.4716005 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7563019525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "E:\CompPHYS\JG_ChairTS_321G_Noberny_redundant_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000022 -0.010266 0.000641 Ang= -1.18 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322365 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0017 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17063 -11.17000 -11.16992 -11.16971 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10052 -1.03224 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65468 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52886 -0.50791 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47903 -0.33708 -0.28107 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33097 0.34105 0.37754 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38821 0.41869 0.53028 0.53981 Alpha virt. eigenvalues -- 0.57311 0.57358 0.87998 0.88841 0.89371 Alpha virt. eigenvalues -- 0.93602 0.97942 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12130 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40632 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45973 1.48850 1.61263 1.62748 1.67682 Alpha virt. eigenvalues -- 1.77712 1.95830 2.00070 2.28237 2.30800 Alpha virt. eigenvalues -- 2.75396 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372984 0.387634 0.397075 0.438574 -0.112791 -0.042382 2 H 0.387634 0.471769 -0.024086 -0.044493 0.003384 -0.002377 3 H 0.397075 -0.024086 0.474346 -0.049674 0.000559 0.002272 4 C 0.438574 -0.044493 -0.049674 5.303671 0.438359 0.407694 5 C -0.112791 0.003384 0.000559 0.438359 5.373143 -0.042385 6 H -0.042382 -0.002377 0.002272 0.407694 -0.042385 0.468733 7 H 0.003385 -0.000062 -0.000042 -0.044493 0.387640 -0.002381 8 H 0.000551 -0.000042 0.001852 -0.049733 0.397077 0.002275 9 C -0.018435 0.000187 0.000460 -0.055781 0.093407 0.000220 10 H 0.000187 0.000000 -0.000011 0.001083 -0.010561 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006374 -0.020994 0.000397 12 C -0.055786 0.001083 -0.006390 -0.052689 -0.055836 0.000010 13 C 0.093228 -0.010524 -0.021005 -0.055807 -0.018453 0.000215 14 H 0.000215 -0.000016 0.000399 0.000011 0.000219 0.000004 15 H -0.010540 -0.000291 -0.000563 0.001081 0.000187 -0.000016 16 H -0.020979 -0.000561 0.000959 -0.006383 0.000462 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000551 -0.018435 0.000187 0.000460 -0.055786 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001083 3 H -0.000042 0.001852 0.000460 -0.000011 -0.000005 -0.006390 4 C -0.044493 -0.049733 -0.055781 0.001083 -0.006374 -0.052689 5 C 0.387640 0.397077 0.093407 -0.010561 -0.020994 -0.055836 6 H -0.002381 0.002275 0.000220 -0.000016 0.000397 0.000010 7 H 0.471809 -0.024090 -0.010543 -0.000292 -0.000563 0.001084 8 H -0.024090 0.474445 -0.020988 -0.000564 0.000958 -0.006381 9 C -0.010543 -0.020988 5.373046 0.387649 0.397080 0.438383 10 H -0.000292 -0.000564 0.387649 0.471736 -0.024067 -0.044484 11 H -0.000563 0.000958 0.397080 -0.024067 0.474353 -0.049721 12 C 0.001084 -0.006381 0.438383 -0.044484 -0.049721 5.303752 13 C 0.000187 0.000460 -0.112861 0.003386 0.000552 0.438539 14 H -0.000016 0.000398 -0.042387 -0.002378 0.002274 0.407690 15 H 0.000000 -0.000011 0.003386 -0.000062 -0.000042 -0.044488 16 H -0.000011 -0.000005 0.000553 -0.000042 0.001855 -0.049732 13 14 15 16 1 C 0.093228 0.000215 -0.010540 -0.020979 2 H -0.010524 -0.000016 -0.000291 -0.000561 3 H -0.021005 0.000399 -0.000563 0.000959 4 C -0.055807 0.000011 0.001081 -0.006383 5 C -0.018453 0.000219 0.000187 0.000462 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000398 -0.000011 -0.000005 9 C -0.112861 -0.042387 0.003386 0.000553 10 H 0.003386 -0.002378 -0.000062 -0.000042 11 H 0.000552 0.002274 -0.000042 0.001855 12 C 0.438539 0.407690 -0.044488 -0.049732 13 C 5.373107 -0.042379 0.387650 0.397079 14 H -0.042379 0.468751 -0.002377 0.002274 15 H 0.387650 -0.002377 0.471738 -0.024069 16 H 0.397079 0.002274 -0.024069 0.474384 Mulliken charges: 1 1 C -0.433379 2 H 0.218408 3 H 0.223853 4 C -0.225045 5 C -0.433415 6 H 0.207339 7 H 0.218388 8 H 0.223799 9 C -0.433377 10 H 0.218438 11 H 0.223848 12 C -0.225034 13 C -0.433374 14 H 0.207317 15 H 0.218418 16 H 0.223818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017706 5 C 0.008772 9 C 0.008909 12 C -0.017717 13 C 0.008861 Electronic spatial extent (au): = 569.9004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= -0.0003 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6416 ZZ= -36.8755 XY= 0.0109 XZ= 2.0246 YZ= -0.0031 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4119 YY= 3.3229 ZZ= 2.0890 XY= 0.0109 XZ= 2.0246 YZ= -0.0031 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0078 YYY= -0.0029 ZZZ= 0.0008 XYY= -0.0002 XXY= -0.0002 XXZ= -0.0038 XZZ= 0.0008 YZZ= 0.0008 YYZ= 0.0022 XYZ= -0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6582 YYYY= -308.2375 ZZZZ= -86.5007 XXXY= 0.0738 XXXZ= 13.2282 YYYX= 0.0218 YYYZ= -0.0160 ZZZX= 2.6541 ZZZY= -0.0055 XXYY= -111.4800 XXZZ= -73.4653 YYZZ= -68.8256 XXYZ= -0.0050 YYXZ= 4.0247 ZZXY= 0.0022 N-N= 2.317563019525D+02 E-N=-1.001853194397D+03 KE= 2.312264283097D+02 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 -0.000000932 -0.000053788 -0.000070913 2 1 -0.000007709 -0.000005160 -0.000002814 3 1 0.000032374 -0.000041300 0.000009116 4 6 0.000004114 0.000075863 0.000041793 5 6 0.000019264 0.000000164 0.000037458 6 1 -0.000001216 0.000009013 0.000001248 7 1 -0.000020258 -0.000002580 -0.000009554 8 1 -0.000033690 0.000007487 -0.000025738 9 6 0.000103504 -0.000057635 0.000044417 10 1 -0.000016312 0.000003068 -0.000014140 11 1 -0.000012899 0.000000291 -0.000019877 12 6 0.000003986 0.000077338 0.000001788 13 6 -0.000054060 -0.000026397 -0.000004403 14 1 -0.000027493 0.000005813 -0.000014808 15 1 0.000023805 0.000004614 -0.000000561 16 1 -0.000012478 0.000003210 0.000026988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103504 RMS 0.000032840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091381 RMS 0.000017752 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00812 0.01615 0.02297 0.02347 0.03459 Eigenvalues --- 0.04455 0.04463 0.05989 0.05996 0.06169 Eigenvalues --- 0.06920 0.06934 0.07009 0.07406 0.07982 Eigenvalues --- 0.07988 0.07999 0.08030 0.08687 0.09235 Eigenvalues --- 0.11492 0.14265 0.14737 0.15077 0.16957 Eigenvalues --- 0.22074 0.36482 0.36482 0.36483 0.36483 Eigenvalues --- 0.36500 0.36500 0.36695 0.36695 0.36701 Eigenvalues --- 0.36703 0.43190 0.44696 0.47445 0.47447 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.12333817D-07 EMin= 8.11650400D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024424 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R2 2.02999 0.00000 0.00000 0.00000 0.00000 2.03000 R3 2.62540 -0.00009 0.00000 -0.00021 -0.00021 2.62519 R4 3.81865 0.00001 0.00000 0.00000 0.00000 3.81865 R5 2.62539 0.00001 0.00000 0.00002 0.00002 2.62540 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R8 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03003 R9 3.81809 -0.00003 0.00000 0.00000 0.00000 3.81809 R10 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R11 2.02997 0.00002 0.00000 0.00005 0.00005 2.03002 R12 2.62526 0.00005 0.00000 0.00013 0.00013 2.62539 R13 2.62532 -0.00004 0.00000 -0.00009 -0.00009 2.62523 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R16 2.03008 -0.00003 0.00000 -0.00008 -0.00008 2.03000 A1 1.98644 0.00002 0.00000 0.00012 0.00012 1.98656 A2 2.07701 0.00000 0.00000 0.00008 0.00008 2.07709 A3 1.75537 -0.00001 0.00000 -0.00007 -0.00007 1.75530 A4 2.07526 -0.00003 0.00000 -0.00045 -0.00045 2.07481 A5 1.68276 0.00001 0.00000 0.00022 0.00022 1.68298 A6 1.77728 0.00003 0.00000 0.00028 0.00028 1.77756 A7 2.10335 -0.00001 0.00000 -0.00015 -0.00015 2.10320 A8 2.06275 0.00000 0.00000 0.00002 0.00002 2.06277 A9 2.06275 0.00001 0.00000 0.00011 0.00011 2.06286 A10 2.07690 0.00000 0.00000 0.00009 0.00009 2.07700 A11 2.07466 0.00001 0.00000 0.00009 0.00009 2.07476 A12 1.77776 0.00000 0.00000 -0.00008 -0.00008 1.77768 A13 1.98635 0.00001 0.00000 0.00012 0.00012 1.98647 A14 1.75555 -0.00002 0.00000 -0.00018 -0.00018 1.75537 A15 1.68351 -0.00002 0.00000 -0.00028 -0.00028 1.68322 A16 1.75499 0.00001 0.00000 0.00020 0.00020 1.75518 A17 1.68316 0.00001 0.00000 0.00006 0.00006 1.68323 A18 1.77752 0.00000 0.00000 0.00011 0.00011 1.77762 A19 1.98661 0.00000 0.00000 -0.00008 -0.00008 1.98653 A20 2.07711 0.00000 0.00000 -0.00002 -0.00002 2.07709 A21 2.07484 0.00000 0.00000 -0.00011 -0.00011 2.07473 A22 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A23 2.06276 0.00000 0.00000 0.00006 0.00006 2.06282 A24 2.06280 0.00000 0.00000 0.00002 0.00002 2.06282 A25 1.77748 -0.00001 0.00000 0.00003 0.00003 1.77751 A26 1.75532 0.00001 0.00000 -0.00009 -0.00009 1.75523 A27 1.68315 -0.00001 0.00000 -0.00005 -0.00005 1.68310 A28 2.07704 0.00000 0.00000 0.00012 0.00012 2.07716 A29 2.07475 0.00001 0.00000 -0.00002 -0.00002 2.07473 A30 1.98661 0.00000 0.00000 -0.00004 -0.00004 1.98657 D1 -3.10257 0.00000 0.00000 -0.00006 -0.00006 -3.10262 D2 -0.31530 0.00000 0.00000 -0.00010 -0.00010 -0.31541 D3 0.62448 0.00003 0.00000 0.00036 0.00036 0.62484 D4 -2.87144 0.00002 0.00000 0.00032 0.00032 -2.87113 D5 -1.19491 0.00001 0.00000 0.00008 0.00008 -1.19483 D6 1.59235 0.00000 0.00000 0.00003 0.00003 1.59238 D7 3.10466 0.00000 0.00000 -0.00006 -0.00006 3.10460 D8 -1.03357 0.00001 0.00000 0.00006 0.00006 -1.03352 D9 0.98679 0.00000 0.00000 -0.00002 -0.00002 0.98677 D10 -1.15843 0.00002 0.00000 0.00012 0.00012 -1.15832 D11 0.98652 0.00002 0.00000 0.00023 0.00023 0.98675 D12 3.00689 0.00002 0.00000 0.00015 0.00015 3.00704 D13 0.95979 0.00000 0.00000 -0.00022 -0.00022 0.95957 D14 3.10474 0.00000 0.00000 -0.00010 -0.00010 3.10464 D15 -1.15808 0.00000 0.00000 -0.00018 -0.00018 -1.15826 D16 3.10296 -0.00002 0.00000 -0.00019 -0.00019 3.10276 D17 -0.62557 0.00002 0.00000 0.00040 0.00040 -0.62517 D18 1.19481 0.00000 0.00000 0.00004 0.00004 1.19485 D19 0.31569 -0.00001 0.00000 -0.00013 -0.00013 0.31557 D20 2.87035 0.00003 0.00000 0.00046 0.00046 2.87082 D21 -1.59246 0.00001 0.00000 0.00011 0.00011 -1.59235 D22 -3.10410 0.00000 0.00000 -0.00034 -0.00034 -3.10444 D23 1.15879 0.00000 0.00000 -0.00032 -0.00032 1.15847 D24 -0.95918 0.00000 0.00000 -0.00025 -0.00025 -0.95943 D25 1.03409 0.00000 0.00000 -0.00035 -0.00035 1.03374 D26 -0.98620 0.00000 0.00000 -0.00033 -0.00033 -0.98653 D27 -3.10417 0.00000 0.00000 -0.00026 -0.00026 -3.10443 D28 -0.98615 0.00000 0.00000 -0.00036 -0.00036 -0.98650 D29 -3.00644 0.00000 0.00000 -0.00033 -0.00033 -3.00678 D30 1.15877 0.00000 0.00000 -0.00027 -0.00027 1.15851 D31 1.19508 0.00000 0.00000 -0.00007 -0.00007 1.19501 D32 -1.59174 0.00000 0.00000 -0.00026 -0.00026 -1.59200 D33 3.10247 0.00001 0.00000 0.00023 0.00023 3.10271 D34 0.31566 0.00001 0.00000 0.00004 0.00004 0.31570 D35 -0.62480 -0.00001 0.00000 -0.00017 -0.00017 -0.62497 D36 2.87157 -0.00001 0.00000 -0.00037 -0.00037 2.87120 D37 -1.19542 0.00003 0.00000 0.00042 0.00042 -1.19500 D38 -3.10317 0.00003 0.00000 0.00045 0.00045 -3.10271 D39 0.62439 0.00001 0.00000 0.00037 0.00037 0.62476 D40 1.59138 0.00003 0.00000 0.00063 0.00063 1.59201 D41 -0.31636 0.00002 0.00000 0.00066 0.00066 -0.31570 D42 -2.87199 0.00001 0.00000 0.00057 0.00057 -2.87142 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.061583D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0743 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0204 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8147 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0039 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.575 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.9036 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.415 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8304 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5128 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.187 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.187 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.9976 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8695 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8581 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8096 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5856 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4578 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5535 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4382 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8441 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8242 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0096 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8796 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.501 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1874 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.19 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8421 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5725 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4376 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0054 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8746 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8244 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.7639 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0655 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.78 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.5216 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4636 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2349 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8837 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2194 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.5391 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.3733 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.5236 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.282 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9918 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8886 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.3529 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7863 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8425 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4574 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0879 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4591 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2411 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.852 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.3937 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9569 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.249 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.5054 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8559 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.5022 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.2566 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.3929 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4729 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.1998 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.7585 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0858 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.7984 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.5289 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4927 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.7984 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.7749 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.1794 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.1262 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978746 1.205050 0.256908 2 1 0 1.303740 2.124174 -0.198469 3 1 0 0.824061 1.277415 1.317472 4 6 0 1.412411 -0.001741 -0.277651 5 6 0 0.975413 -1.207477 0.256551 6 1 0 1.804277 -0.002136 -1.279599 7 1 0 1.298218 -2.127308 -0.198951 8 1 0 0.821673 -1.279417 1.317334 9 6 0 -0.978771 -1.204966 -0.256633 10 1 0 -1.303364 -2.124086 0.199020 11 1 0 -0.824860 -1.277181 -1.317308 12 6 0 -1.412376 0.001815 0.277806 13 6 0 -0.975565 1.207326 -0.256971 14 1 0 -1.803505 0.002444 1.280046 15 1 0 -1.298284 2.127399 0.198090 16 1 0 -0.821114 1.278649 -1.317687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076001 0.000000 3 H 1.074225 1.801436 0.000000 4 C 1.389303 2.130163 2.127631 0.000000 5 C 2.412529 3.378571 2.706132 1.389294 0.000000 6 H 2.121239 2.437329 3.056608 1.075853 2.121231 7 H 3.378532 4.251486 3.757193 2.130087 1.075999 8 H 2.705874 3.756924 2.556833 2.127300 1.074277 9 C 3.147026 4.036882 3.448221 2.676928 2.020445 10 H 4.036648 5.000270 4.164983 3.479511 2.456890 11 H 3.448568 4.165568 4.023303 2.777232 2.392253 12 C 2.676878 3.479732 2.776637 2.878883 2.676635 13 C 2.020744 2.457491 2.392162 2.676696 3.146632 14 H 3.199061 4.042613 2.920797 3.573311 3.199037 15 H 2.457448 2.632071 2.545552 3.479574 4.036646 16 H 2.392543 2.546088 3.106552 2.776636 3.447689 6 7 8 9 10 6 H 0.000000 7 H 2.437263 0.000000 8 H 3.056308 1.801426 0.000000 9 C 3.199784 2.457381 2.392596 0.000000 10 H 4.043070 2.631847 2.545560 1.075993 0.000000 11 H 2.922246 2.545761 3.106833 1.074214 1.801517 12 C 3.573847 3.479624 2.777256 1.389230 2.130152 13 C 3.199389 4.036488 3.448535 2.412294 3.378415 14 H 4.423561 4.042767 2.921663 2.121181 2.437394 15 H 4.042817 5.000200 4.165732 3.378390 4.251488 16 H 2.921393 4.164575 4.023156 2.705371 3.756537 11 12 13 14 15 11 H 0.000000 12 C 2.127297 0.000000 13 C 2.705513 1.389261 0.000000 14 H 3.056376 1.075857 2.121237 0.000000 15 H 3.756558 2.130136 1.075994 2.437480 0.000000 16 H 2.555833 2.127321 1.074272 3.056470 1.801568 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 -0.978745 -1.205051 0.256908 2 1 0 -1.303739 -2.124175 -0.198469 3 1 0 -0.824060 -1.277416 1.317472 4 6 0 -1.412411 0.001740 -0.277651 5 6 0 -0.975414 1.207476 0.256551 6 1 0 -1.804277 0.002135 -1.279599 7 1 0 -1.298220 2.127307 -0.198951 8 1 0 -0.821674 1.279416 1.317334 9 6 0 0.978770 1.204967 -0.256633 10 1 0 1.303362 2.124087 0.199020 11 1 0 0.824859 1.277182 -1.317308 12 6 0 1.412376 -0.001814 0.277806 13 6 0 0.975566 -1.207325 -0.256971 14 1 0 1.803505 -0.002443 1.280046 15 1 0 1.298285 -2.127398 0.198090 16 1 0 0.821115 -1.278648 -1.317687 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904039 4.0336599 2.4716005 1|1| IMPERIAL COLLEGE-CHWS-LAP61|FOpt|RHF|3-21G|C6H10|JG2011|04-Feb-20 14|0||# opt=modredundant rhf/3-21g scrf=check guess=tcheck geom=connec tivity||Title Card Required||0,1|C,0.978746,1.20505,0.256908|H,1.30374 ,2.124174,-0.198469|H,0.824061,1.277415,1.317472|C,1.412411,-0.001741, -0.277651|C,0.975413,-1.207477,0.256551|H,1.804277,-0.002136,-1.279599 |H,1.298218,-2.127308,-0.198951|H,0.821673,-1.279417,1.317334|C,-0.978 771,-1.204966,-0.256633|H,-1.303364,-2.124086,0.19902|H,-0.82486,-1.27 7181,-1.317308|C,-1.412376,0.001815,0.277806|C,-0.975565,1.207326,-0.2 56971|H,-1.803505,0.002444,1.280046|H,-1.298284,2.127399,0.19809|H,-0. 821114,1.278649,-1.317687||Version=EM64W-G09RevD.01|State=1-A|HF=-231. 6193224|RMSD=4.300e-009|RMSF=3.284e-005|Dipole=0.0001496,0.0001046,-0. 0000275|Quadrupole=-4.0236355,2.4704979,1.5531376,0.0081166,-1.5052052 ,0.0022989|PG=C01 [X(C6H10)]||@ NEVER TEACH A PIG TO SING. IT WASTES YOUR TIME AND ANNOYS THE PIG. -- SEEN ON A GREETING CARD Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 04 12:25:24 2014.