Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5796. 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 06-Feb-2014 ****************************************** %chk=H:\3rdyearcomplab\Hexadiene\opti_anti_attempt5symm.chk Default route: MaxDisk=10GB -------------------------------- # 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=3,69=1/1; 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 -2.53715 0.72641 -0.00394 H -1.95964 1.59538 0.24498 H -3.59531 0.87737 -0.10266 C -1.9983 -0.46144 -0.18184 H -2.63824 -1.2908 -0.43136 C -0.53121 -0.81652 -0.07631 H -0.4194 -1.60093 0.6689 H -0.20509 -1.24193 -1.02146 C 0.40378 0.35786 0.28388 H 0.08383 0.788 1.22821 H 0.33 1.12778 -0.4754 C 1.83418 -0.11039 0.40277 H 2.03005 -0.80588 1.20136 C 2.81296 0.25706 -0.39656 H 2.65575 0.94838 -1.20412 H 3.8125 -0.11522 -0.27641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3164 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5131 estimate D2E/DX2 ! ! R6 R(6,7) 1.0877 estimate D2E/DX2 ! ! R7 R(6,8) 1.0866 estimate D2E/DX2 ! ! R8 R(6,9) 1.5437 estimate D2E/DX2 ! ! R9 R(9,10) 1.0859 estimate D2E/DX2 ! ! R10 R(9,11) 1.0839 estimate D2E/DX2 ! ! R11 R(9,12) 1.5098 estimate D2E/DX2 ! ! R12 R(12,13) 1.0769 estimate D2E/DX2 ! ! R13 R(12,14) 1.316 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9862 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.8172 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1966 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.8814 estimate D2E/DX2 ! ! A5 A(1,4,6) 126.8117 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3068 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.4618 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.7968 estimate D2E/DX2 ! ! A9 A(4,6,9) 115.1505 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.4238 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.0562 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.6037 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.0141 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.6163 estimate D2E/DX2 ! ! A15 A(6,9,12) 110.8706 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9249 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4829 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8748 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5306 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7642 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6988 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8206 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8538 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3255 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9351 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0425 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0434 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9359 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.7175 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -121.9098 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.2372 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.3858 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.987 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -179.8661 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 57.7678 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.1631 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 178.3607 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -64.3934 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 177.6757 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 56.1995 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -179.9814 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 62.0876 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -59.3886 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -64.6001 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 114.4738 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 55.7143 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -125.2118 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.0757 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.8504 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.9358 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.2185 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9738 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.1805 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 -2.537153 0.726411 -0.003942 2 1 0 -1.959639 1.595380 0.244975 3 1 0 -3.595308 0.877368 -0.102657 4 6 0 -1.998296 -0.461445 -0.181844 5 1 0 -2.638236 -1.290796 -0.431360 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357860 0.283880 10 1 0 0.083825 0.788005 1.228207 11 1 0 0.330003 1.127784 -0.475400 12 6 0 1.834184 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655753 0.948376 -1.204120 16 1 0 3.812505 -0.115217 -0.276410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073418 1.819836 0.000000 4 C 1.316441 2.100999 2.085459 0.000000 5 H 2.064468 3.041041 2.392690 1.076849 0.000000 6 C 2.531731 2.821501 3.501232 1.513126 2.188734 7 H 3.217776 3.573292 4.101661 2.124873 2.495991 8 H 3.216870 3.568285 4.102344 2.128312 2.504159 9 C 2.977873 2.668089 4.051169 2.580330 3.533195 10 H 2.896810 2.407145 3.913465 2.807953 3.805942 11 H 2.933250 2.445413 3.950913 2.834219 3.829087 12 C 4.469255 4.162650 5.541707 3.892674 4.700177 13 H 4.965880 4.753766 6.014847 4.273105 4.969284 14 C 5.384990 4.998035 6.444923 4.869343 5.666795 15 H 5.334413 4.880607 6.347758 4.969186 5.799773 16 H 6.410985 6.042816 7.476036 5.821874 6.558815 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741298 0.000000 9 C 1.543727 2.159329 2.152666 0.000000 10 H 2.157435 2.504608 3.043868 1.085885 0.000000 11 H 2.163621 3.052356 2.489993 1.083850 1.754517 12 C 2.514602 2.714987 2.732666 1.509789 2.133592 13 H 2.862271 2.629719 3.182280 2.200183 2.515742 14 C 3.526836 3.877555 3.427254 2.505458 3.220239 15 H 3.813597 4.411768 3.607663 2.763016 3.543550 16 H 4.404511 4.583663 4.238590 3.486712 4.121011 11 12 13 14 15 11 H 0.000000 12 C 2.137014 0.000000 13 H 3.072572 1.076937 0.000000 14 C 2.632384 1.316036 2.072705 0.000000 15 H 2.443835 2.092384 3.042239 1.074612 0.000000 16 H 3.703035 2.091666 2.416186 1.073367 1.824815 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 2.537153 -0.726411 -0.003942 2 1 0 1.959639 -1.595380 0.244975 3 1 0 3.595308 -0.877368 -0.102657 4 6 0 1.998296 0.461445 -0.181844 5 1 0 2.638236 1.290796 -0.431360 6 6 0 0.531211 0.816515 -0.076312 7 1 0 0.419401 1.600927 0.668896 8 1 0 0.205089 1.241933 -1.021463 9 6 0 -0.403775 -0.357860 0.283880 10 1 0 -0.083825 -0.788005 1.228207 11 1 0 -0.330003 -1.127784 -0.475400 12 6 0 -1.834184 0.110393 0.402773 13 1 0 -2.030048 0.805876 1.201356 14 6 0 -2.812957 -0.257055 -0.396560 15 1 0 -2.655753 -0.948376 -1.204120 16 1 0 -3.812505 0.115217 -0.276410 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475640 1.5419844 1.4521921 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 215.3696893195 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= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722622. 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) = -231.690970552 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -- -11.17386 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05219 -0.97380 -0.87780 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65814 -0.64114 -0.60016 Alpha occ. eigenvalues -- -0.59727 -0.56298 -0.50648 -0.50330 -0.48488 Alpha occ. eigenvalues -- -0.46504 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19059 0.19466 0.27720 0.29554 0.30169 Alpha virt. eigenvalues -- 0.31643 0.33335 0.34887 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40316 0.42083 0.51827 0.52920 Alpha virt. eigenvalues -- 0.60226 0.61154 0.87161 0.89735 0.92706 Alpha virt. eigenvalues -- 0.96653 0.97535 0.99315 1.03592 1.07127 Alpha virt. eigenvalues -- 1.07812 1.09913 1.11735 1.12617 1.13440 Alpha virt. eigenvalues -- 1.17591 1.20395 1.29479 1.33209 1.33785 Alpha virt. eigenvalues -- 1.36371 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44924 1.49757 1.62174 1.63103 1.67518 Alpha virt. eigenvalues -- 1.73414 1.76179 1.99737 2.08582 2.22874 Alpha virt. eigenvalues -- 2.62213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208893 0.398957 0.397238 0.546106 -0.044303 -0.070857 2 H 0.398957 0.464372 -0.022205 -0.051095 0.002226 -0.002890 3 H 0.397238 -0.022205 0.465276 -0.051175 -0.002687 0.002538 4 C 0.546106 -0.051095 -0.051175 5.243209 0.403689 0.270208 5 H -0.044303 0.002226 -0.002687 0.403689 0.461665 -0.041560 6 C -0.070857 -0.002890 0.002538 0.270208 -0.041560 5.454853 7 H 0.001087 0.000055 -0.000052 -0.048981 -0.000781 0.384063 8 H 0.000889 0.000057 -0.000050 -0.046854 -0.000702 0.381405 9 C -0.004998 0.000925 0.000052 -0.065702 0.002252 0.243094 10 H 0.000796 0.000506 -0.000017 0.000401 -0.000012 -0.049082 11 H 0.000923 0.000387 -0.000016 -0.000167 -0.000008 -0.042655 12 C -0.000019 0.000034 0.000000 0.003910 -0.000037 -0.087229 13 H 0.000000 0.000000 0.000000 -0.000039 0.000000 -0.000211 14 C 0.000000 -0.000001 0.000000 -0.000027 0.000000 0.000863 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000070 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.001087 0.000889 -0.004998 0.000796 0.000923 -0.000019 2 H 0.000055 0.000057 0.000925 0.000506 0.000387 0.000034 3 H -0.000052 -0.000050 0.000052 -0.000017 -0.000016 0.000000 4 C -0.048981 -0.046854 -0.065702 0.000401 -0.000167 0.003910 5 H -0.000781 -0.000702 0.002252 -0.000012 -0.000008 -0.000037 6 C 0.384063 0.381405 0.243094 -0.049082 -0.042655 -0.087229 7 H 0.515695 -0.027958 -0.044979 -0.001964 0.003086 -0.000283 8 H -0.027958 0.503681 -0.043917 0.003377 -0.002019 0.000279 9 C -0.044979 -0.043917 5.442561 0.385752 0.391869 0.281990 10 H -0.001964 0.003377 0.385752 0.505919 -0.024290 -0.046788 11 H 0.003086 -0.002019 0.391869 -0.024290 0.493012 -0.048453 12 C -0.000283 0.000279 0.281990 -0.046788 -0.048453 5.262781 13 H 0.001522 0.000202 -0.040229 -0.000628 0.002180 0.398013 14 C 0.000221 0.000937 -0.080892 0.001046 0.001749 0.545344 15 H 0.000004 0.000070 -0.001942 0.000060 0.002216 -0.054688 16 H 0.000000 -0.000011 0.002644 -0.000061 0.000056 -0.051232 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000039 -0.000027 -0.000002 0.000001 5 H 0.000000 0.000000 0.000000 0.000000 6 C -0.000211 0.000863 0.000070 -0.000070 7 H 0.001522 0.000221 0.000004 0.000000 8 H 0.000202 0.000937 0.000070 -0.000011 9 C -0.040229 -0.080892 -0.001942 0.002644 10 H -0.000628 0.001046 0.000060 -0.000061 11 H 0.002180 0.001749 0.002216 0.000056 12 C 0.398013 0.545344 -0.054688 -0.051232 13 H 0.459693 -0.041038 0.002308 -0.002104 14 C -0.041038 5.195995 0.399759 0.395944 15 H 0.002308 0.399759 0.468384 -0.021592 16 H -0.002104 0.395944 -0.021592 0.466397 Mulliken charges: 1 1 C -0.434712 2 H 0.208674 3 H 0.211098 4 C -0.203481 5 H 0.220258 6 C -0.442539 7 H 0.219264 8 H 0.230613 9 C -0.468481 10 H 0.224985 11 H 0.222129 12 C -0.203621 13 H 0.220330 14 C -0.419901 15 H 0.205355 16 H 0.210029 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014940 4 C 0.016777 6 C 0.007338 9 C -0.021367 12 C 0.016709 14 C -0.004517 Electronic spatial extent (au): = 850.9931 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2912 Z= 0.0434 Tot= 0.2957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4141 YY= -38.1399 ZZ= -40.2057 XY= -0.2810 XZ= -0.0025 YZ= 0.8478 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5058 YY= 0.7800 ZZ= -1.2858 XY= -0.2810 XZ= -0.0025 YZ= 0.8478 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5993 YYY= 0.0929 ZZZ= 0.7312 XYY= 4.5059 XXY= 2.5093 XXZ= -3.7594 XZZ= -4.2686 YZZ= 0.6310 YYZ= -0.0362 XYZ= -5.0308 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -891.9836 YYYY= -142.4328 ZZZZ= -81.5581 XXXY= -13.2961 XXXZ= 0.6697 YYYX= -0.3553 YYYZ= 1.4746 ZZZX= 1.0853 ZZZY= 1.7992 XXYY= -182.6012 XXZZ= -185.1263 YYZZ= -35.7247 XXYZ= 5.6813 YYXZ= 0.7695 ZZXY= 1.9129 N-N= 2.153696893195D+02 E-N=-9.689067565712D+02 KE= 2.312797357692D+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 -0.000001470 0.000009001 -0.000001090 2 1 -0.000000364 -0.000006193 0.000001309 3 1 0.000002760 -0.000002458 -0.000006836 4 6 -0.000010181 -0.000019312 0.000032864 5 1 0.000001213 0.000014491 -0.000004269 6 6 0.000018738 0.000005025 -0.000026611 7 1 -0.000008594 0.000003534 0.000004823 8 1 0.000008606 0.000002745 0.000003481 9 6 0.000005207 0.000021563 -0.000009233 10 1 -0.000002997 -0.000002550 0.000003155 11 1 -0.000010559 -0.000004843 0.000001477 12 6 -0.000030915 -0.000044344 -0.000011484 13 1 0.000012695 0.000011744 0.000009283 14 6 0.000016763 0.000013342 -0.000001058 15 1 -0.000002406 -0.000000222 0.000002692 16 1 0.000001504 -0.000001525 0.000001496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044344 RMS 0.000012844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013134 RMS 0.000005889 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 0.00592 0.00636 0.01683 0.01709 Eigenvalues --- 0.03194 0.03194 0.03199 0.03199 0.03766 Eigenvalues --- 0.04255 0.05301 0.05429 0.09044 0.09737 Eigenvalues --- 0.12622 0.13092 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21954 0.21988 Eigenvalues --- 0.22000 0.22000 0.28191 0.31038 0.31372 Eigenvalues --- 0.35077 0.35211 0.35293 0.35533 0.36367 Eigenvalues --- 0.36378 0.36653 0.36801 0.36808 0.36897 Eigenvalues --- 0.62826 0.62929 RFO step: Lambda=-4.64522071D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026234 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02702 0.00000 0.00000 -0.00001 -0.00001 2.02701 R2 2.02847 0.00000 0.00000 -0.00001 -0.00001 2.02846 R3 2.48771 0.00000 0.00000 0.00000 0.00000 2.48771 R4 2.03495 -0.00001 0.00000 -0.00003 -0.00003 2.03492 R5 2.85939 0.00001 0.00000 0.00002 0.00002 2.85941 R6 2.05550 0.00000 0.00000 0.00000 0.00000 2.05550 R7 2.05333 0.00000 0.00000 0.00000 0.00000 2.05332 R8 2.91722 -0.00001 0.00000 -0.00004 -0.00004 2.91718 R9 2.05203 0.00000 0.00000 0.00001 0.00001 2.05203 R10 2.04818 0.00000 0.00000 -0.00001 -0.00001 2.04817 R11 2.85309 0.00000 0.00000 0.00001 0.00001 2.85310 R12 2.03512 0.00000 0.00000 0.00000 0.00000 2.03512 R13 2.48695 0.00001 0.00000 0.00002 0.00002 2.48697 R14 2.03072 0.00000 0.00000 0.00000 0.00000 2.03072 R15 2.02837 0.00000 0.00000 0.00001 0.00001 2.02838 A1 2.02434 0.00000 0.00000 0.00003 0.00003 2.02437 A2 2.14356 0.00000 0.00000 -0.00001 -0.00001 2.14355 A3 2.11528 0.00000 0.00000 -0.00002 -0.00002 2.11526 A4 2.07487 -0.00001 0.00000 -0.00004 -0.00004 2.07483 A5 2.21328 0.00000 0.00000 -0.00002 -0.00002 2.21326 A6 1.99503 0.00001 0.00000 0.00006 0.00006 1.99509 A7 1.89302 -0.00001 0.00000 -0.00011 -0.00011 1.89291 A8 1.89886 0.00001 0.00000 0.00013 0.00013 1.89900 A9 2.00975 -0.00001 0.00000 -0.00004 -0.00004 2.00972 A10 1.85745 0.00000 0.00000 0.00005 0.00005 1.85749 A11 1.90339 0.00001 0.00000 -0.00001 -0.00001 1.90338 A12 1.89549 -0.00001 0.00000 -0.00002 -0.00002 1.89548 A13 1.90265 0.00000 0.00000 -0.00004 -0.00004 1.90261 A14 1.91317 0.00000 0.00000 -0.00004 -0.00004 1.91313 A15 1.93506 -0.00001 0.00000 -0.00005 -0.00005 1.93501 A16 1.88364 0.00000 0.00000 0.00002 0.00002 1.88366 A17 1.91084 0.00000 0.00000 -0.00001 -0.00001 1.91083 A18 1.91768 0.00001 0.00000 0.00013 0.00013 1.91780 A19 2.01639 0.00001 0.00000 0.00006 0.00006 2.01645 A20 2.17755 0.00000 0.00000 0.00000 0.00000 2.17755 A21 2.08914 -0.00001 0.00000 -0.00005 -0.00005 2.08908 A22 2.12617 0.00000 0.00000 -0.00002 -0.00002 2.12615 A23 2.12675 0.00000 0.00000 0.00000 0.00000 2.12675 A24 2.03026 0.00000 0.00000 0.00002 0.00002 2.03028 D1 -3.14046 0.00000 0.00000 0.00015 0.00015 -3.14031 D2 -0.00074 -0.00001 0.00000 -0.00029 -0.00029 -0.00103 D3 0.00076 0.00000 0.00000 0.00004 0.00004 0.00080 D4 3.14047 -0.00001 0.00000 -0.00040 -0.00040 3.14008 D5 2.14182 0.00000 0.00000 -0.00003 -0.00003 2.14179 D6 -2.12773 0.00000 0.00000 0.00004 0.00004 -2.12769 D7 0.00414 0.00000 0.00000 0.00009 0.00009 0.00423 D8 -1.00157 -0.00001 0.00000 -0.00045 -0.00045 -1.00202 D9 1.01206 0.00000 0.00000 -0.00039 -0.00039 1.01168 D10 -3.13926 0.00000 0.00000 -0.00033 -0.00033 -3.13958 D11 1.00824 -0.00001 0.00000 -0.00032 -0.00032 1.00792 D12 -1.05004 0.00000 0.00000 -0.00029 -0.00029 -1.05034 D13 3.11298 -0.00001 0.00000 -0.00039 -0.00039 3.11259 D14 -1.12388 0.00000 0.00000 -0.00014 -0.00014 -1.12402 D15 3.10103 0.00001 0.00000 -0.00011 -0.00011 3.10091 D16 0.98087 0.00000 0.00000 -0.00021 -0.00021 0.98065 D17 -3.14127 0.00000 0.00000 -0.00018 -0.00018 -3.14145 D18 1.08363 0.00000 0.00000 -0.00015 -0.00015 1.08348 D19 -1.03653 0.00000 0.00000 -0.00025 -0.00025 -1.03678 D20 -1.12748 -0.00001 0.00000 -0.00034 -0.00034 -1.12782 D21 1.99795 0.00001 0.00000 0.00035 0.00035 1.99829 D22 0.97240 -0.00001 0.00000 -0.00043 -0.00043 0.97197 D23 -2.18536 0.00000 0.00000 0.00026 0.00026 -2.18510 D24 3.03819 0.00000 0.00000 -0.00034 -0.00034 3.03785 D25 -0.11956 0.00001 0.00000 0.00035 0.00035 -0.11922 D26 0.01633 -0.00001 0.00000 -0.00033 -0.00033 0.01600 D27 -3.12795 -0.00001 0.00000 -0.00036 -0.00036 -3.12831 D28 3.14114 0.00001 0.00000 0.00038 0.00038 3.14152 D29 -0.00315 0.00001 0.00000 0.00036 0.00036 -0.00279 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000817 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-2.322661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5131 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0866 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5437 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0839 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5098 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.316 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9862 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.8172 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1966 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.8814 -DE/DX = 0.0 ! ! A5 A(1,4,6) 126.8117 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3068 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.4618 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.7968 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.1505 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.4238 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.0562 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6037 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.0141 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.6163 -DE/DX = 0.0 ! ! A15 A(6,9,12) 110.8706 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9249 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4829 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8748 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5306 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7642 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6988 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8206 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8538 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3255 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9351 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0425 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0434 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.9359 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.7175 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -121.9098 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.2372 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.3858 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.987 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -179.8661 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.7678 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -60.1631 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 178.3607 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -64.3934 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 177.6757 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 56.1995 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.9814 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.0876 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -59.3886 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -64.6001 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 114.4738 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 55.7143 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -125.2118 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.0757 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.8504 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.9358 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.2185 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9738 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.1805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537153 0.726411 -0.003942 2 1 0 -1.959639 1.595380 0.244975 3 1 0 -3.595308 0.877368 -0.102657 4 6 0 -1.998296 -0.461445 -0.181844 5 1 0 -2.638236 -1.290796 -0.431360 6 6 0 -0.531211 -0.816515 -0.076312 7 1 0 -0.419401 -1.600927 0.668896 8 1 0 -0.205089 -1.241933 -1.021463 9 6 0 0.403775 0.357860 0.283880 10 1 0 0.083825 0.788005 1.228207 11 1 0 0.330003 1.127784 -0.475400 12 6 0 1.834184 -0.110393 0.402773 13 1 0 2.030048 -0.805876 1.201356 14 6 0 2.812957 0.257055 -0.396560 15 1 0 2.655753 0.948376 -1.204120 16 1 0 3.812505 -0.115217 -0.276410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072655 0.000000 3 H 1.073418 1.819836 0.000000 4 C 1.316441 2.100999 2.085459 0.000000 5 H 2.064468 3.041041 2.392690 1.076849 0.000000 6 C 2.531731 2.821501 3.501232 1.513126 2.188734 7 H 3.217776 3.573292 4.101661 2.124873 2.495991 8 H 3.216870 3.568285 4.102344 2.128312 2.504159 9 C 2.977873 2.668089 4.051169 2.580330 3.533195 10 H 2.896810 2.407145 3.913465 2.807953 3.805942 11 H 2.933250 2.445413 3.950913 2.834219 3.829087 12 C 4.469255 4.162650 5.541707 3.892674 4.700177 13 H 4.965880 4.753766 6.014847 4.273105 4.969284 14 C 5.384990 4.998035 6.444923 4.869343 5.666795 15 H 5.334413 4.880607 6.347758 4.969186 5.799773 16 H 6.410985 6.042816 7.476036 5.821874 6.558815 6 7 8 9 10 6 C 0.000000 7 H 1.087721 0.000000 8 H 1.086575 1.741298 0.000000 9 C 1.543727 2.159329 2.152666 0.000000 10 H 2.157435 2.504608 3.043868 1.085885 0.000000 11 H 2.163621 3.052356 2.489993 1.083850 1.754517 12 C 2.514602 2.714987 2.732666 1.509789 2.133592 13 H 2.862271 2.629719 3.182280 2.200183 2.515742 14 C 3.526836 3.877555 3.427254 2.505458 3.220239 15 H 3.813597 4.411768 3.607663 2.763016 3.543550 16 H 4.404511 4.583663 4.238590 3.486712 4.121011 11 12 13 14 15 11 H 0.000000 12 C 2.137014 0.000000 13 H 3.072572 1.076937 0.000000 14 C 2.632384 1.316036 2.072705 0.000000 15 H 2.443835 2.092384 3.042239 1.074612 0.000000 16 H 3.703035 2.091666 2.416186 1.073367 1.824815 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 2.537153 -0.726411 -0.003942 2 1 0 1.959639 -1.595380 0.244975 3 1 0 3.595308 -0.877368 -0.102657 4 6 0 1.998296 0.461445 -0.181844 5 1 0 2.638236 1.290796 -0.431360 6 6 0 0.531211 0.816515 -0.076312 7 1 0 0.419401 1.600927 0.668896 8 1 0 0.205089 1.241933 -1.021463 9 6 0 -0.403775 -0.357860 0.283880 10 1 0 -0.083825 -0.788005 1.228207 11 1 0 -0.330003 -1.127784 -0.475400 12 6 0 -1.834184 0.110393 0.402773 13 1 0 -2.030048 0.805876 1.201356 14 6 0 -2.812957 -0.257055 -0.396560 15 1 0 -2.655753 -0.948376 -1.204120 16 1 0 -3.812505 0.115217 -0.276410 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5475640 1.5419844 1.4521921 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|PB1611|06-Feb-2014 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.53 715285,0.72641106,-0.00394163|H,-1.95963893,1.59537974,0.24497512|H,-3 .59530848,0.87736754,-0.10265668|C,-1.99829582,-0.46144473,-0.18184426 |H,-2.63823594,-1.29079593,-0.43135979|C,-0.53121075,-0.81651512,-0.07 631232|H,-0.41940121,-1.60092668,0.66889562|H,-0.20508883,-1.24193319, -1.02146266|C,0.40377528,0.35785952,0.28388027|H,0.08382515,0.78800481 ,1.22820748|H,0.33000302,1.12778373,-0.47539979|C,1.8341836,-0.1103933 2,0.40277338|H,2.03004771,-0.80587556,1.20135638|C,2.81295725,0.257055 4,-0.39655979|H,2.65575266,0.94837587,-1.20411954|H,3.81250455,-0.1152 1716,-0.27641013||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6909706|R MSD=3.035e-009|RMSF=1.284e-005|Dipole=-0.0110795,-0.1145533,0.0170768| Quadrupole=0.3760551,0.5799073,-0.9559624,-0.208884,0.0018425,-0.63031 4|PG=C01 [X(C6H10)]||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX 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 Thu Feb 06 12:29:38 2014.