Entering Link 1 = C:\G09W\l1.exe PID= 2972. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\jm3109\compmod3\Cope\jmgau5.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 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 1.3246 -0.4804 -0.0378 H 0.7853 -1.3493 -0.3679 C 0.507 0.5739 0.6709 H 1.1479 1.4107 0.9263 H 0.1109 0.18 1.6015 C -0.6558 1.0908 -0.2065 H -1.0668 1.9911 0.2455 H -0.2544 1.3848 -1.1715 C 2.6145 -0.3801 -0.2807 H 3.187 0.4754 0.0284 H 3.1535 -1.1506 -0.7985 C -1.7982 0.1198 -0.4285 H -2.4834 0.4156 -1.2048 C -2.0385 -0.9924 0.234 H -2.896 -1.5978 0.0096 H -1.4054 -1.3496 1.0229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.5107 estimate D2E/DX2 ! ! R3 R(1,9) 1.3164 estimate D2E/DX2 ! ! R4 R(3,4) 1.0845 estimate D2E/DX2 ! ! R5 R(3,5) 1.0854 estimate D2E/DX2 ! ! R6 R(3,6) 1.5457 estimate D2E/DX2 ! ! R7 R(6,7) 1.088 estimate D2E/DX2 ! ! R8 R(6,8) 1.0857 estimate D2E/DX2 ! ! R9 R(6,12) 1.5157 estimate D2E/DX2 ! ! R10 R(9,10) 1.0748 estimate D2E/DX2 ! ! R11 R(9,11) 1.0735 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.3167 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0727 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.8988 estimate D2E/DX2 ! ! A2 A(2,1,9) 119.7805 estimate D2E/DX2 ! ! A3 A(3,1,9) 124.3115 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.2154 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.2703 estimate D2E/DX2 ! ! A6 A(1,3,6) 111.9767 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.0834 estimate D2E/DX2 ! ! A8 A(4,3,6) 108.6757 estimate D2E/DX2 ! ! A9 A(5,3,6) 109.4824 estimate D2E/DX2 ! ! A10 A(3,6,7) 108.9704 estimate D2E/DX2 ! ! A11 A(3,6,8) 108.4791 estimate D2E/DX2 ! ! A12 A(3,6,12) 115.8444 estimate D2E/DX2 ! ! A13 A(7,6,8) 106.549 estimate D2E/DX2 ! ! A14 A(7,6,12) 107.833 estimate D2E/DX2 ! ! A15 A(8,6,12) 108.7813 estimate D2E/DX2 ! ! A16 A(1,9,10) 121.973 estimate D2E/DX2 ! ! A17 A(1,9,11) 121.7575 estimate D2E/DX2 ! ! A18 A(10,9,11) 116.2694 estimate D2E/DX2 ! ! A19 A(6,12,13) 114.1551 estimate D2E/DX2 ! ! A20 A(6,12,14) 127.2302 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.5956 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.1329 estimate D2E/DX2 ! ! A23 A(12,14,16) 122.9281 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9387 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -178.1837 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 64.4062 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -57.764 estimate D2E/DX2 ! ! D4 D(9,1,3,4) 0.7091 estimate D2E/DX2 ! ! D5 D(9,1,3,5) -116.7009 estimate D2E/DX2 ! ! D6 D(9,1,3,6) 121.1288 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 179.6502 estimate D2E/DX2 ! ! D8 D(2,1,9,11) -0.4231 estimate D2E/DX2 ! ! D9 D(3,1,9,10) 0.7978 estimate D2E/DX2 ! ! D10 D(3,1,9,11) -179.2755 estimate D2E/DX2 ! ! D11 D(1,3,6,7) -167.1924 estimate D2E/DX2 ! ! D12 D(1,3,6,8) -51.5696 estimate D2E/DX2 ! ! D13 D(1,3,6,12) 71.0501 estimate D2E/DX2 ! ! D14 D(4,3,6,7) -46.4592 estimate D2E/DX2 ! ! D15 D(4,3,6,8) 69.1636 estimate D2E/DX2 ! ! D16 D(4,3,6,12) -168.2167 estimate D2E/DX2 ! ! D17 D(5,3,6,7) 70.1884 estimate D2E/DX2 ! ! D18 D(5,3,6,8) -174.1887 estimate D2E/DX2 ! ! D19 D(5,3,6,12) -51.5691 estimate D2E/DX2 ! ! D20 D(3,6,12,13) -167.3866 estimate D2E/DX2 ! ! D21 D(3,6,12,14) 14.2431 estimate D2E/DX2 ! ! D22 D(7,6,12,13) 70.2517 estimate D2E/DX2 ! ! D23 D(7,6,12,14) -108.1186 estimate D2E/DX2 ! ! D24 D(8,6,12,13) -44.9266 estimate D2E/DX2 ! ! D25 D(8,6,12,14) 136.7031 estimate D2E/DX2 ! ! D26 D(6,12,14,15) 178.4261 estimate D2E/DX2 ! ! D27 D(6,12,14,16) -1.3897 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.1197 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.6961 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324600 -0.480400 -0.037800 2 1 0 0.785300 -1.349300 -0.367900 3 6 0 0.507000 0.573900 0.670900 4 1 0 1.147900 1.410700 0.926300 5 1 0 0.110900 0.180000 1.601500 6 6 0 -0.655800 1.090800 -0.206500 7 1 0 -1.066800 1.991100 0.245500 8 1 0 -0.254400 1.384800 -1.171500 9 6 0 2.614500 -0.380100 -0.280700 10 1 0 3.187000 0.475400 0.028400 11 1 0 3.153500 -1.150600 -0.798500 12 6 0 -1.798200 0.119800 -0.428500 13 1 0 -2.483400 0.415600 -1.204800 14 6 0 -2.038500 -0.992400 0.234000 15 1 0 -2.896000 -1.597800 0.009600 16 1 0 -1.405400 -1.349600 1.022900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 C 1.510720 2.203464 0.000000 4 H 2.130017 3.069859 1.084535 0.000000 5 H 2.143945 2.583043 1.085389 1.745247 0.000000 6 C 2.533597 2.838469 1.545678 2.153812 2.164775 7 H 3.450705 3.868437 2.160154 2.388566 2.550646 8 H 2.693972 3.033488 2.152145 2.523466 3.045409 9 C 1.316398 2.071938 2.501443 2.610504 3.181887 10 H 2.094390 3.042162 2.757700 2.416390 3.467607 11 H 2.091102 2.415216 3.483820 3.682068 4.097305 12 C 3.203867 2.972608 2.594000 3.490188 2.787326 13 H 4.082348 3.807844 3.533525 4.326448 3.828997 14 C 3.412691 2.909211 3.020554 4.050594 2.804371 15 H 4.366268 3.708939 4.090722 5.122942 3.838771 16 H 3.055077 2.594897 2.735147 3.761373 2.230161 6 7 8 9 10 6 C 0.000000 7 H 1.088010 0.000000 8 H 1.085718 1.742264 0.000000 9 C 3.586630 4.410379 3.484104 0.000000 10 H 3.898847 4.520984 3.756328 1.074793 0.000000 11 H 4.459272 5.363874 4.263938 1.073456 1.824489 12 C 1.515653 2.119195 2.129693 4.443385 5.018708 13 H 2.189205 2.567553 2.430823 5.241725 5.803257 14 C 2.538823 3.137771 3.287784 4.721254 5.431626 15 H 3.506247 4.035074 4.155593 5.650901 6.426617 16 H 2.833527 3.446633 3.690140 4.335770 5.040813 11 12 13 14 15 11 H 0.000000 12 C 5.125441 0.000000 13 H 5.864529 1.076865 0.000000 14 C 5.296031 1.316677 2.061685 0.000000 15 H 6.119597 2.085005 2.387213 1.073392 0.000000 16 H 4.913315 2.102377 3.039846 1.072740 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324594 -0.480403 -0.037798 2 1 0 0.785291 -1.349301 -0.367898 3 6 0 0.506998 0.573900 0.670902 4 1 0 1.147901 1.410698 0.926302 5 1 0 0.110896 0.180002 1.601502 6 6 0 -0.655800 1.090805 -0.206498 7 1 0 -1.066797 1.991106 0.245502 8 1 0 -0.254399 1.384803 -1.171498 9 6 0 2.614494 -0.380108 -0.280698 10 1 0 3.186997 0.475390 0.028402 11 1 0 3.153491 -1.150610 -0.798498 12 6 0 -1.798204 0.119809 -0.428498 13 1 0 -2.483403 0.415612 -1.204798 14 6 0 -2.038508 -0.992390 0.234002 15 1 0 -2.896010 -1.597787 0.009602 16 1 0 -1.405409 -1.349592 1.022902 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689160 1.9586549 1.7381647 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2074520131 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.689615711 A.U. after 12 cycles Convg = 0.3615D-08 -V/T = 2.0018 ********************************************************************** 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 -- -11.17558 -11.17041 -11.16843 -11.16731 -11.15740 Alpha occ. eigenvalues -- -11.15442 -1.10015 -1.04825 -0.97539 -0.87751 Alpha occ. eigenvalues -- -0.76371 -0.73675 -0.66511 -0.62567 -0.60940 Alpha occ. eigenvalues -- -0.59612 -0.55350 -0.52494 -0.50016 -0.47583 Alpha occ. eigenvalues -- -0.46444 -0.36534 -0.35641 Alpha virt. eigenvalues -- 0.18845 0.19532 0.27458 0.29110 0.30968 Alpha virt. eigenvalues -- 0.32086 0.33600 0.35593 0.37045 0.38339 Alpha virt. eigenvalues -- 0.38583 0.40857 0.42001 0.51297 0.51741 Alpha virt. eigenvalues -- 0.59878 0.62280 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96473 0.98612 1.01176 1.03128 1.05963 Alpha virt. eigenvalues -- 1.07265 1.10382 1.11519 1.12182 1.13776 Alpha virt. eigenvalues -- 1.18127 1.20418 1.30081 1.33294 1.33921 Alpha virt. eigenvalues -- 1.37844 1.39154 1.39467 1.40810 1.43766 Alpha virt. eigenvalues -- 1.45593 1.47224 1.59944 1.64419 1.66550 Alpha virt. eigenvalues -- 1.73584 1.75850 1.99731 2.06057 2.29487 Alpha virt. eigenvalues -- 2.54701 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292481 0.396224 0.270679 -0.051077 -0.047959 -0.092473 2 H 0.396224 0.440881 -0.037758 0.002104 -0.000477 -0.001411 3 C 0.270679 -0.037758 5.435312 0.396043 0.384658 0.254580 4 H -0.051077 0.002104 0.396043 0.491235 -0.023899 -0.039837 5 H -0.047959 -0.000477 0.384658 -0.023899 0.507707 -0.046600 6 C -0.092473 -0.001411 0.254580 -0.039837 -0.046600 5.452405 7 H 0.003913 0.000018 -0.039095 -0.002521 -0.000848 0.384879 8 H -0.001033 0.000055 -0.042954 -0.000660 0.003362 0.381807 9 C 0.543228 -0.039347 -0.080315 0.001762 0.000439 0.000543 10 H -0.054720 0.002183 -0.001778 0.002423 0.000082 0.000034 11 H -0.051689 -0.001926 0.002685 0.000067 -0.000063 -0.000076 12 C 0.001982 0.002489 -0.071690 0.003142 -0.002215 0.264601 13 H -0.000077 -0.000002 0.002176 -0.000028 0.000005 -0.040842 14 C -0.000784 0.001916 -0.004260 -0.000040 0.000830 -0.069920 15 H -0.000007 0.000035 0.000041 0.000000 -0.000023 0.002438 16 H -0.000087 0.000119 -0.000060 0.000021 0.001449 -0.002591 7 8 9 10 11 12 1 C 0.003913 -0.001033 0.543228 -0.054720 -0.051689 0.001982 2 H 0.000018 0.000055 -0.039347 0.002183 -0.001926 0.002489 3 C -0.039095 -0.042954 -0.080315 -0.001778 0.002685 -0.071690 4 H -0.002521 -0.000660 0.001762 0.002423 0.000067 0.003142 5 H -0.000848 0.003362 0.000439 0.000082 -0.000063 -0.002215 6 C 0.384879 0.381807 0.000543 0.000034 -0.000076 0.264601 7 H 0.502834 -0.026779 -0.000017 -0.000002 0.000001 -0.049771 8 H -0.026779 0.505637 0.000800 0.000054 -0.000012 -0.047583 9 C -0.000017 0.000800 5.197664 0.399626 0.396618 0.000151 10 H -0.000002 0.000054 0.399626 0.472462 -0.021919 -0.000001 11 H 0.000001 -0.000012 0.396618 -0.021919 0.467615 0.000001 12 C -0.049771 -0.047583 0.000151 -0.000001 0.000001 5.257834 13 H 0.000128 -0.001428 0.000000 0.000000 0.000000 0.403741 14 C -0.000079 0.001863 0.000082 0.000000 0.000000 0.543298 15 H -0.000059 -0.000046 0.000000 0.000000 0.000000 -0.051104 16 H 0.000066 0.000039 0.000026 0.000000 0.000000 -0.051219 13 14 15 16 1 C -0.000077 -0.000784 -0.000007 -0.000087 2 H -0.000002 0.001916 0.000035 0.000119 3 C 0.002176 -0.004260 0.000041 -0.000060 4 H -0.000028 -0.000040 0.000000 0.000021 5 H 0.000005 0.000830 -0.000023 0.001449 6 C -0.040842 -0.069920 0.002438 -0.002591 7 H 0.000128 -0.000079 -0.000059 0.000066 8 H -0.001428 0.001863 -0.000046 0.000039 9 C 0.000000 0.000082 0.000000 0.000026 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.403741 0.543298 -0.051104 -0.051219 13 H 0.460197 -0.045097 -0.002686 0.002263 14 C -0.045097 5.213220 0.397769 0.398276 15 H -0.002686 0.397769 0.463639 -0.022111 16 H 0.002263 0.398276 -0.022111 0.465375 Mulliken atomic charges: 1 1 C -0.208599 2 H 0.234899 3 C -0.468264 4 H 0.221265 5 H 0.223551 6 C -0.447535 7 H 0.227333 8 H 0.226880 9 C -0.421259 10 H 0.201557 11 H 0.208699 12 C -0.203654 13 H 0.221649 14 C -0.437072 15 H 0.212114 16 H 0.208436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026300 3 C -0.023447 6 C 0.006677 9 C -0.011003 12 C 0.017995 14 C -0.016522 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 750.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2283 Y= 0.3785 Z= -0.0426 Tot= 0.4441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7200 YY= -37.6416 ZZ= -40.0111 XY= 0.8795 XZ= 0.6969 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0709 YY= 1.1493 ZZ= -1.2202 XY= 0.8795 XZ= 0.6969 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4452 YYY= 0.5183 ZZZ= 0.6892 XYY= -1.0217 XXY= -1.1209 XXZ= -6.7543 XZZ= -2.3409 YZZ= 0.7187 YYZ= 0.3014 XYZ= 4.2530 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.0384 YYYY= -195.5530 ZZZZ= -100.9025 XXXY= 13.6853 XXXZ= 6.6311 YYYX= 2.3301 YYYZ= 2.2308 ZZZX= 2.7175 ZZZY= -2.5355 XXYY= -146.2550 XXZZ= -145.7367 YYZZ= -49.1558 XXYZ= 6.1496 YYXZ= -3.9359 ZZXY= -1.4479 N-N= 2.192074520131D+02 E-N=-9.766025574453D+02 KE= 2.312729356626D+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 0.000039828 0.000103085 -0.000040440 2 1 -0.000017183 -0.000042709 0.000000987 3 6 0.000047033 -0.000013726 0.000044147 4 1 -0.000025633 -0.000027313 -0.000015471 5 1 -0.000012964 0.000003158 0.000013358 6 6 0.000031220 -0.000044376 -0.000070636 7 1 -0.000019747 0.000029040 0.000018162 8 1 -0.000016982 -0.000011399 0.000029490 9 6 -0.000066806 -0.000035277 0.000021456 10 1 0.000014451 0.000010166 -0.000004235 11 1 0.000023584 -0.000000625 -0.000000990 12 6 -0.000031557 0.000019099 -0.000030931 13 1 0.000020285 -0.000008735 0.000026969 14 6 0.000003278 0.000038682 0.000025169 15 1 0.000010442 -0.000008749 -0.000012074 16 1 0.000000751 -0.000010320 -0.000004962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103085 RMS 0.000031055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042853 RMS 0.000014653 Search for a local minimum. Step number 1 out of a maximum of 78 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 --- 0.00230 0.00559 0.00624 0.01662 0.01697 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04104 0.05281 0.05403 0.09218 0.09834 Eigenvalues --- 0.12758 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28022 0.30789 0.31278 Eigenvalues --- 0.35044 0.35312 0.35351 0.35452 0.36376 Eigenvalues --- 0.36631 0.36653 0.36797 0.36805 0.36886 Eigenvalues --- 0.62767 0.62838 RFO step: Lambda=-1.23422717D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055604 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03073 0.00004 0.00000 0.00012 0.00012 2.03085 R2 2.85485 -0.00002 0.00000 -0.00005 -0.00005 2.85479 R3 2.48763 -0.00003 0.00000 -0.00005 -0.00005 2.48758 R4 2.04947 -0.00004 0.00000 -0.00011 -0.00011 2.04936 R5 2.05109 0.00002 0.00000 0.00004 0.00004 2.05113 R6 2.92091 0.00001 0.00000 0.00005 0.00005 2.92096 R7 2.05604 0.00004 0.00000 0.00011 0.00011 2.05615 R8 2.05171 -0.00004 0.00000 -0.00010 -0.00010 2.05161 R9 2.86417 -0.00002 0.00000 -0.00007 -0.00007 2.86410 R10 2.03106 0.00001 0.00000 0.00004 0.00004 2.03110 R11 2.02854 0.00001 0.00000 0.00003 0.00003 2.02857 R12 2.03498 -0.00003 0.00000 -0.00010 -0.00010 2.03488 R13 2.48816 -0.00002 0.00000 -0.00002 -0.00002 2.48814 R14 2.02842 0.00000 0.00000 0.00000 0.00000 2.02841 R15 2.02718 0.00000 0.00000 0.00000 0.00000 2.02719 A1 2.02282 0.00000 0.00000 -0.00001 -0.00001 2.02280 A2 2.09056 -0.00001 0.00000 -0.00003 -0.00003 2.09053 A3 2.16965 0.00001 0.00000 0.00006 0.00006 2.16971 A4 1.90617 0.00000 0.00000 -0.00005 -0.00005 1.90611 A5 1.92458 0.00002 0.00000 0.00019 0.00019 1.92477 A6 1.95436 -0.00002 0.00000 -0.00008 -0.00008 1.95428 A7 1.86896 0.00000 0.00000 0.00003 0.00003 1.86899 A8 1.89675 0.00000 0.00000 -0.00009 -0.00009 1.89666 A9 1.91083 0.00000 0.00000 0.00001 0.00001 1.91084 A10 1.90189 0.00000 0.00000 -0.00004 -0.00004 1.90185 A11 1.89332 0.00000 0.00000 0.00008 0.00008 1.89340 A12 2.02187 0.00000 0.00000 0.00001 0.00001 2.02188 A13 1.85963 0.00000 0.00000 0.00003 0.00003 1.85966 A14 1.88204 -0.00001 0.00000 -0.00011 -0.00011 1.88193 A15 1.89859 0.00000 0.00000 0.00003 0.00003 1.89862 A16 2.12883 0.00000 0.00000 0.00000 0.00000 2.12883 A17 2.12507 0.00002 0.00000 0.00012 0.00012 2.12519 A18 2.02928 -0.00002 0.00000 -0.00012 -0.00012 2.02916 A19 1.99238 0.00001 0.00000 0.00006 0.00006 1.99244 A20 2.22059 -0.00002 0.00000 -0.00010 -0.00010 2.22048 A21 2.06988 0.00001 0.00000 0.00005 0.00005 2.06993 A22 2.11417 0.00000 0.00000 -0.00003 -0.00003 2.11414 A23 2.14550 0.00001 0.00000 0.00006 0.00006 2.14556 A24 2.02351 0.00000 0.00000 -0.00003 -0.00003 2.02348 D1 -3.10989 0.00000 0.00000 -0.00035 -0.00035 -3.11024 D2 1.12410 -0.00001 0.00000 -0.00046 -0.00046 1.12364 D3 -1.00817 -0.00001 0.00000 -0.00055 -0.00055 -1.00872 D4 0.01238 0.00001 0.00000 0.00055 0.00055 0.01292 D5 -2.03682 0.00000 0.00000 0.00043 0.00043 -2.03639 D6 2.11410 0.00000 0.00000 0.00034 0.00034 2.11444 D7 3.13549 0.00000 0.00000 0.00032 0.00032 3.13581 D8 -0.00738 0.00000 0.00000 0.00035 0.00035 -0.00703 D9 0.01392 -0.00001 0.00000 -0.00061 -0.00061 0.01332 D10 -3.12895 -0.00001 0.00000 -0.00057 -0.00057 -3.12952 D11 -2.91806 0.00000 0.00000 0.00088 0.00088 -2.91718 D12 -0.90006 0.00001 0.00000 0.00094 0.00094 -0.89912 D13 1.24006 0.00001 0.00000 0.00105 0.00105 1.24111 D14 -0.81087 0.00000 0.00000 0.00070 0.00070 -0.81017 D15 1.20713 0.00000 0.00000 0.00075 0.00075 1.20789 D16 -2.93594 0.00000 0.00000 0.00087 0.00087 -2.93507 D17 1.22502 -0.00001 0.00000 0.00069 0.00069 1.22571 D18 -3.04017 0.00000 0.00000 0.00074 0.00074 -3.03942 D19 -0.90005 0.00000 0.00000 0.00086 0.00086 -0.89919 D20 -2.92145 0.00000 0.00000 -0.00014 -0.00014 -2.92159 D21 0.24859 0.00000 0.00000 -0.00026 -0.00026 0.24833 D22 1.22612 0.00000 0.00000 -0.00001 -0.00001 1.22611 D23 -1.88703 0.00000 0.00000 -0.00013 -0.00013 -1.88716 D24 -0.78412 0.00000 0.00000 0.00000 0.00000 -0.78412 D25 2.38592 0.00000 0.00000 -0.00012 -0.00012 2.38580 D26 3.11412 0.00002 0.00000 0.00056 0.00056 3.11468 D27 -0.02426 -0.00001 0.00000 -0.00018 -0.00018 -0.02443 D28 0.00209 0.00001 0.00000 0.00043 0.00043 0.00252 D29 -3.13629 -0.00001 0.00000 -0.00030 -0.00030 -3.13659 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001433 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-6.171194D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5107 -DE/DX = 0.0 ! ! R3 R(1,9) 1.3164 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0845 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0854 -DE/DX = 0.0 ! ! R6 R(3,6) 1.5457 -DE/DX = 0.0 ! ! R7 R(6,7) 1.088 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0857 -DE/DX = 0.0 ! ! R9 R(6,12) 1.5157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0748 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0735 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3167 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0727 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.8988 -DE/DX = 0.0 ! ! A2 A(2,1,9) 119.7805 -DE/DX = 0.0 ! ! A3 A(3,1,9) 124.3115 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2154 -DE/DX = 0.0 ! ! A5 A(1,3,5) 110.2703 -DE/DX = 0.0 ! ! A6 A(1,3,6) 111.9767 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.0834 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.6757 -DE/DX = 0.0 ! ! A9 A(5,3,6) 109.4824 -DE/DX = 0.0 ! ! A10 A(3,6,7) 108.9704 -DE/DX = 0.0 ! ! A11 A(3,6,8) 108.4791 -DE/DX = 0.0 ! ! A12 A(3,6,12) 115.8444 -DE/DX = 0.0 ! ! A13 A(7,6,8) 106.549 -DE/DX = 0.0 ! ! A14 A(7,6,12) 107.833 -DE/DX = 0.0 ! ! A15 A(8,6,12) 108.7813 -DE/DX = 0.0 ! ! A16 A(1,9,10) 121.973 -DE/DX = 0.0 ! ! A17 A(1,9,11) 121.7575 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.2694 -DE/DX = 0.0 ! ! A19 A(6,12,13) 114.1551 -DE/DX = 0.0 ! ! A20 A(6,12,14) 127.2302 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.5956 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.1329 -DE/DX = 0.0 ! ! A23 A(12,14,16) 122.9281 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9387 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.1837 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 64.4062 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -57.764 -DE/DX = 0.0 ! ! D4 D(9,1,3,4) 0.7091 -DE/DX = 0.0 ! ! D5 D(9,1,3,5) -116.7009 -DE/DX = 0.0 ! ! D6 D(9,1,3,6) 121.1288 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 179.6502 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -0.4231 -DE/DX = 0.0 ! ! D9 D(3,1,9,10) 0.7978 -DE/DX = 0.0 ! ! D10 D(3,1,9,11) -179.2755 -DE/DX = 0.0 ! ! D11 D(1,3,6,7) -167.1924 -DE/DX = 0.0 ! ! D12 D(1,3,6,8) -51.5696 -DE/DX = 0.0 ! ! D13 D(1,3,6,12) 71.0501 -DE/DX = 0.0 ! ! D14 D(4,3,6,7) -46.4592 -DE/DX = 0.0 ! ! D15 D(4,3,6,8) 69.1636 -DE/DX = 0.0 ! ! D16 D(4,3,6,12) -168.2167 -DE/DX = 0.0 ! ! D17 D(5,3,6,7) 70.1884 -DE/DX = 0.0 ! ! D18 D(5,3,6,8) -174.1887 -DE/DX = 0.0 ! ! D19 D(5,3,6,12) -51.5691 -DE/DX = 0.0 ! ! D20 D(3,6,12,13) -167.3866 -DE/DX = 0.0 ! ! D21 D(3,6,12,14) 14.2431 -DE/DX = 0.0 ! ! D22 D(7,6,12,13) 70.2517 -DE/DX = 0.0 ! ! D23 D(7,6,12,14) -108.1186 -DE/DX = 0.0 ! ! D24 D(8,6,12,13) -44.9266 -DE/DX = 0.0 ! ! D25 D(8,6,12,14) 136.7031 -DE/DX = 0.0 ! ! D26 D(6,12,14,15) 178.4261 -DE/DX = 0.0 ! ! D27 D(6,12,14,16) -1.3897 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.1197 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.6961 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324600 -0.480400 -0.037800 2 1 0 0.785300 -1.349300 -0.367900 3 6 0 0.507000 0.573900 0.670900 4 1 0 1.147900 1.410700 0.926300 5 1 0 0.110900 0.180000 1.601500 6 6 0 -0.655800 1.090800 -0.206500 7 1 0 -1.066800 1.991100 0.245500 8 1 0 -0.254400 1.384800 -1.171500 9 6 0 2.614500 -0.380100 -0.280700 10 1 0 3.187000 0.475400 0.028400 11 1 0 3.153500 -1.150600 -0.798500 12 6 0 -1.798200 0.119800 -0.428500 13 1 0 -2.483400 0.415600 -1.204800 14 6 0 -2.038500 -0.992400 0.234000 15 1 0 -2.896000 -1.597800 0.009600 16 1 0 -1.405400 -1.349600 1.022900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074615 0.000000 3 C 1.510720 2.203464 0.000000 4 H 2.130017 3.069859 1.084535 0.000000 5 H 2.143945 2.583043 1.085389 1.745247 0.000000 6 C 2.533597 2.838469 1.545678 2.153812 2.164775 7 H 3.450705 3.868437 2.160154 2.388566 2.550646 8 H 2.693972 3.033488 2.152145 2.523466 3.045409 9 C 1.316398 2.071938 2.501443 2.610504 3.181887 10 H 2.094390 3.042162 2.757700 2.416390 3.467607 11 H 2.091102 2.415216 3.483820 3.682068 4.097305 12 C 3.203867 2.972608 2.594000 3.490188 2.787326 13 H 4.082348 3.807844 3.533525 4.326448 3.828997 14 C 3.412691 2.909211 3.020554 4.050594 2.804371 15 H 4.366268 3.708939 4.090722 5.122942 3.838771 16 H 3.055077 2.594897 2.735147 3.761373 2.230161 6 7 8 9 10 6 C 0.000000 7 H 1.088010 0.000000 8 H 1.085718 1.742264 0.000000 9 C 3.586630 4.410379 3.484104 0.000000 10 H 3.898847 4.520984 3.756328 1.074793 0.000000 11 H 4.459272 5.363874 4.263938 1.073456 1.824489 12 C 1.515653 2.119195 2.129693 4.443385 5.018708 13 H 2.189205 2.567553 2.430823 5.241725 5.803257 14 C 2.538823 3.137771 3.287784 4.721254 5.431626 15 H 3.506247 4.035074 4.155593 5.650901 6.426617 16 H 2.833527 3.446633 3.690140 4.335770 5.040813 11 12 13 14 15 11 H 0.000000 12 C 5.125441 0.000000 13 H 5.864529 1.076865 0.000000 14 C 5.296031 1.316677 2.061685 0.000000 15 H 6.119597 2.085005 2.387213 1.073392 0.000000 16 H 4.913315 2.102377 3.039846 1.072740 1.819414 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.324594 -0.480403 -0.037798 2 1 0 0.785291 -1.349301 -0.367898 3 6 0 0.506998 0.573900 0.670902 4 1 0 1.147901 1.410698 0.926302 5 1 0 0.110896 0.180002 1.601502 6 6 0 -0.655800 1.090805 -0.206498 7 1 0 -1.066797 1.991106 0.245502 8 1 0 -0.254399 1.384803 -1.171498 9 6 0 2.614494 -0.380108 -0.280698 10 1 0 3.186997 0.475390 0.028402 11 1 0 3.153491 -1.150610 -0.798498 12 6 0 -1.798204 0.119809 -0.428498 13 1 0 -2.483403 0.415612 -1.204798 14 6 0 -2.038508 -0.992390 0.234002 15 1 0 -2.896010 -1.597787 0.009602 16 1 0 -1.405409 -1.349592 1.022902 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3689160 1.9586549 1.7381647 1|1|UNPC-CHWS-136|FOpt|RHF|3-21G|C6H10|JM3109|08-Dec-2011|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,1.3246,-0.4804,-0. 0378|H,0.7853,-1.3493,-0.3679|C,0.507,0.5739,0.6709|H,1.1479,1.4107,0. 9263|H,0.1109,0.18,1.6015|C,-0.6558,1.0908,-0.2065|H,-1.0668,1.9911,0. 2455|H,-0.2544,1.3848,-1.1715|C,2.6145,-0.3801,-0.2807|H,3.187,0.4754, 0.0284|H,3.1535,-1.1506,-0.7985|C,-1.7982,0.1198,-0.4285|H,-2.4834,0.4 156,-1.2048|C,-2.0385,-0.9924,0.234|H,-2.896,-1.5978,0.0096|H,-1.4054, -1.3496,1.0229||Version=IA32W-G09RevB.01|State=1-A|HF=-231.6896157|RMS D=3.615e-009|RMSF=3.106e-005|Dipole=-0.0898395,0.1489325,-0.01676|Quad rupole=0.0526945,0.8544813,-0.9071758,0.6538761,0.5181446,0.0004846|PG =C01 [X(C6H10)]||@ You never know when you're making a memory. -- Rickie Lee Jones Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:09:34 2011.