Entering Link 1 = C:\G09W\l1.exe PID= 1476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %mem=250MB %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\HEXADIENE_anti1_OPT_HF_321G_ 2.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 -0.0022 -2.82128 -0.61744 H 0.55245 -2.63011 -1.51775 H -0.47952 -3.7801 -0.54686 C -0.08841 -1.92962 0.34674 H -0.65413 -2.15683 1.23462 C 0.53946 -0.55813 0.30875 H 1.15711 -0.45154 -0.5752 H 1.17985 -0.42577 1.17691 C -0.53946 0.55813 0.30875 H -1.17985 0.42577 1.17691 H -1.15711 0.45154 -0.5752 C 0.08841 1.92962 0.34674 H 0.65413 2.15683 1.23462 C 0.0022 2.82128 -0.61744 H -0.55245 2.63011 -1.51775 H 0.47952 3.7801 -0.54686 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) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3161 estimate D2E/DX2 ! ! R4 R(4,5) 1.077 estimate D2E/DX2 ! ! R5 R(4,6) 1.5089 estimate D2E/DX2 ! ! R6 R(6,7) 1.0836 estimate D2E/DX2 ! ! R7 R(6,8) 1.0869 estimate D2E/DX2 ! ! R8 R(6,9) 1.5525 estimate D2E/DX2 ! ! R9 R(9,10) 1.0869 estimate D2E/DX2 ! ! R10 R(9,11) 1.0836 estimate D2E/DX2 ! ! R11 R(9,12) 1.5089 estimate D2E/DX2 ! ! R12 R(12,13) 1.077 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 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) 116.3293 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8076 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8628 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.6977 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.7582 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.5362 estimate D2E/DX2 ! ! A7 A(4,6,7) 110.3127 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.6186 estimate D2E/DX2 ! ! A9 A(4,6,9) 111.3692 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6839 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.9897 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7786 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7786 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.9897 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3692 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6839 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.6186 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.3127 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5362 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7582 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6977 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8076 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8628 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3293 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.9593 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 1.0253 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2118 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.1458 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -6.0283 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -124.4408 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 115.1315 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 174.9979 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 56.5854 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -63.8423 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 55.9805 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -61.1693 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 176.9013 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.9099 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.7602 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -61.1693 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -64.9403 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9099 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 55.9805 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -63.8423 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 115.1315 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 56.5854 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -124.4408 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 174.9979 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -6.0283 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0253 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1458 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9593 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2118 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 -0.002203 -2.821277 -0.617443 2 1 0 0.552450 -2.630107 -1.517751 3 1 0 -0.479515 -3.780104 -0.546859 4 6 0 -0.088411 -1.929618 0.346741 5 1 0 -0.654133 -2.156827 1.234625 6 6 0 0.539458 -0.558132 0.308748 7 1 0 1.157113 -0.451535 -0.575201 8 1 0 1.179845 -0.425773 1.176913 9 6 0 -0.539458 0.558132 0.308748 10 1 0 -1.179845 0.425773 1.176913 11 1 0 -1.157113 0.451535 -0.575201 12 6 0 0.088411 1.929618 0.346741 13 1 0 0.654133 2.156827 1.234625 14 6 0 0.002203 2.821277 -0.617443 15 1 0 -0.552450 2.630107 -1.517751 16 1 0 0.479515 3.780104 -0.546859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073386 1.824849 0.000000 4 C 1.316107 2.092300 2.091837 0.000000 5 H 2.072839 3.042271 2.416445 1.077034 0.000000 6 C 2.504606 2.762128 3.485896 1.508852 2.199484 7 H 2.638461 2.449530 3.709275 2.141503 3.076377 8 H 3.217980 3.537504 4.120244 2.135231 2.522569 9 C 3.544980 3.833176 4.422211 2.528594 2.870784 10 H 3.892286 4.427242 4.599049 2.725487 2.636195 11 H 3.470864 3.647948 4.285640 2.768030 3.214344 12 C 4.848594 4.948005 5.807063 3.863284 4.247204 13 H 5.351864 5.522739 6.301269 4.247204 4.507678 14 C 5.642556 5.552560 6.619310 4.848594 5.351864 15 H 5.552560 5.375003 6.483730 4.948005 5.522739 16 H 6.619310 6.483730 7.620793 5.807063 6.301269 6 7 8 9 10 6 C 0.000000 7 H 1.083617 0.000000 8 H 1.086888 1.752451 0.000000 9 C 1.552452 2.163133 2.162818 0.000000 10 H 2.162818 3.049745 2.508639 1.086888 0.000000 11 H 2.163133 2.484185 3.049745 1.083617 1.752451 12 C 2.528594 2.768030 2.725487 1.508852 2.135231 13 H 2.870784 3.214344 2.636195 2.199484 2.522569 14 C 3.544980 3.470864 3.892286 2.504606 3.217980 15 H 3.833176 3.647948 4.427242 2.762128 3.537504 16 H 4.422211 4.285640 4.599049 3.485896 4.120244 11 12 13 14 15 11 H 0.000000 12 C 2.141503 0.000000 13 H 3.076377 1.077034 0.000000 14 C 2.638461 1.316107 2.072839 0.000000 15 H 2.449530 2.092300 3.042271 1.074588 0.000000 16 H 3.709275 2.091837 2.416445 1.073386 1.824849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051598 2.820806 0.617443 2 1 0 0.602505 2.619094 1.517751 3 1 0 -0.407343 3.788561 0.546859 4 6 0 -0.051598 1.930953 -0.346741 5 1 0 -0.612884 2.168908 -1.234625 6 6 0 0.550003 0.547744 -0.308748 7 1 0 1.165513 0.429387 0.575201 8 1 0 1.187750 0.403196 -1.176913 9 6 0 -0.550003 -0.547744 -0.308748 10 1 0 -1.187750 -0.403196 -1.176913 11 1 0 -1.165513 -0.429387 0.575201 12 6 0 0.051598 -1.930953 -0.346741 13 1 0 0.612884 -2.168908 -1.234625 14 6 0 -0.051598 -2.820806 0.617443 15 1 0 -0.602505 -2.619094 1.517751 16 1 0 0.407343 -3.788561 0.546859 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4144789 1.4220608 1.3775366 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B 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 213.2964553296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) 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=4687257. SCF Done: E(RHF) = -231.692602364 A.U. after 11 cycles Convg = 0.5776D-08 -V/T = 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09901 -1.05385 -0.97652 -0.86591 Alpha occ. eigenvalues -- -0.75996 -0.75536 -0.66085 -0.63385 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51607 -0.50737 -0.48284 Alpha occ. eigenvalues -- -0.46333 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18368 0.19669 0.27887 0.29809 0.30482 Alpha virt. eigenvalues -- 0.30703 0.33670 0.35884 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38329 0.39350 0.43974 0.51375 0.52703 Alpha virt. eigenvalues -- 0.60496 0.60505 0.86229 0.89315 0.93990 Alpha virt. eigenvalues -- 0.94998 0.97509 0.99923 1.01452 1.02001 Alpha virt. eigenvalues -- 1.08622 1.10570 1.12084 1.12152 1.12707 Alpha virt. eigenvalues -- 1.16558 1.19382 1.28794 1.31663 1.34270 Alpha virt. eigenvalues -- 1.36630 1.38630 1.39102 1.41123 1.41351 Alpha virt. eigenvalues -- 1.45482 1.47148 1.62023 1.64190 1.73397 Alpha virt. eigenvalues -- 1.73434 1.79829 1.99835 2.14843 2.23391 Alpha virt. eigenvalues -- 2.53131 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194363 0.399769 0.396082 0.545289 -0.040752 -0.079761 2 H 0.399769 0.468205 -0.021614 -0.054733 0.002314 -0.001870 3 H 0.396082 -0.021614 0.466462 -0.051325 -0.002133 0.002631 4 C 0.545289 -0.054733 -0.051325 5.269485 0.397885 0.272577 5 H -0.040752 0.002314 -0.002133 0.397885 0.460076 -0.040295 6 C -0.079761 -0.001870 0.002631 0.272577 -0.040295 5.464856 7 H 0.001736 0.002200 0.000057 -0.047378 0.002134 0.389214 8 H 0.000965 0.000058 -0.000062 -0.048099 -0.000488 0.385499 9 C 0.000821 0.000055 -0.000068 -0.081858 -0.000071 0.233687 10 H 0.000192 0.000004 0.000000 0.000338 0.001576 -0.050070 11 H 0.000843 0.000054 -0.000009 0.000415 0.000191 -0.042679 12 C -0.000035 -0.000002 0.000001 0.004570 -0.000063 -0.081858 13 H 0.000000 0.000000 0.000000 -0.000063 0.000002 -0.000071 14 C 0.000000 0.000000 0.000000 -0.000035 0.000000 0.000821 15 H 0.000000 0.000000 0.000000 -0.000002 0.000000 0.000055 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000068 7 8 9 10 11 12 1 C 0.001736 0.000965 0.000821 0.000192 0.000843 -0.000035 2 H 0.002200 0.000058 0.000055 0.000004 0.000054 -0.000002 3 H 0.000057 -0.000062 -0.000068 0.000000 -0.000009 0.000001 4 C -0.047378 -0.048099 -0.081858 0.000338 0.000415 0.004570 5 H 0.002134 -0.000488 -0.000071 0.001576 0.000191 -0.000063 6 C 0.389214 0.385499 0.233687 -0.050070 -0.042679 -0.081858 7 H 0.488047 -0.022515 -0.042679 0.003074 -0.001122 0.000415 8 H -0.022515 0.512145 -0.050070 -0.000963 0.003074 0.000338 9 C -0.042679 -0.050070 5.464856 0.385499 0.389214 0.272577 10 H 0.003074 -0.000963 0.385499 0.512145 -0.022515 -0.048099 11 H -0.001122 0.003074 0.389214 -0.022515 0.488047 -0.047378 12 C 0.000415 0.000338 0.272577 -0.048099 -0.047378 5.269485 13 H 0.000191 0.001576 -0.040295 -0.000488 0.002134 0.397885 14 C 0.000843 0.000192 -0.079761 0.000965 0.001736 0.545289 15 H 0.000054 0.000004 -0.001870 0.000058 0.002200 -0.054733 16 H -0.000009 0.000000 0.002631 -0.000062 0.000057 -0.051325 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000063 -0.000035 -0.000002 0.000001 5 H 0.000002 0.000000 0.000000 0.000000 6 C -0.000071 0.000821 0.000055 -0.000068 7 H 0.000191 0.000843 0.000054 -0.000009 8 H 0.001576 0.000192 0.000004 0.000000 9 C -0.040295 -0.079761 -0.001870 0.002631 10 H -0.000488 0.000965 0.000058 -0.000062 11 H 0.002134 0.001736 0.002200 0.000057 12 C 0.397885 0.545289 -0.054733 -0.051325 13 H 0.460076 -0.040752 0.002314 -0.002133 14 C -0.040752 5.194363 0.399769 0.396082 15 H 0.002314 0.399769 0.468205 -0.021614 16 H -0.002133 0.396082 -0.021614 0.466462 Mulliken atomic charges: 1 1 C -0.419511 2 H 0.205562 3 H 0.209979 4 C -0.207067 5 H 0.219623 6 C -0.452668 7 H 0.225738 8 H 0.218344 9 C -0.452668 10 H 0.218344 11 H 0.225738 12 C -0.207067 13 H 0.219623 14 C -0.419511 15 H 0.205562 16 H 0.209979 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003970 4 C 0.012555 6 C -0.008586 9 C -0.008586 12 C 0.012555 14 C -0.003970 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 894.9374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2021 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7758 YY= -39.1228 ZZ= -37.1305 XY= -1.8395 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7661 YY= -0.1131 ZZ= 1.8792 XY= -1.8395 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0810 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5313 XZZ= 0.0000 YZZ= 0.0000 YYZ= 4.6125 XYZ= 5.1228 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.3781 YYYY= -982.8184 ZZZZ= -120.6450 XXXY= -10.8326 XXXZ= 0.0000 YYYX= -48.9405 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -200.2048 XXZZ= -33.6273 YYZZ= -185.2639 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9523 N-N= 2.132964553296D+02 E-N=-9.647735464677D+02 KE= 2.312828339136D+02 Symmetry A KE= 1.169397698223D+02 Symmetry B KE= 1.143430640913D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000003154 -0.000006713 -0.000004897 2 1 0.000001389 0.000000196 -0.000000393 3 1 -0.000003389 0.000003708 -0.000000787 4 6 0.000006794 0.000003306 0.000008065 5 1 0.000001612 0.000000862 0.000001291 6 6 -0.000011628 -0.000008624 -0.000004291 7 1 0.000007181 -0.000005688 0.000001599 8 1 -0.000013145 0.000005311 -0.000000587 9 6 0.000011628 0.000008624 -0.000004291 10 1 0.000013145 -0.000005311 -0.000000587 11 1 -0.000007181 0.000005688 0.000001599 12 6 -0.000006794 -0.000003306 0.000008065 13 1 -0.000001612 -0.000000862 0.000001291 14 6 -0.000003154 0.000006713 -0.000004897 15 1 -0.000001389 -0.000000196 -0.000000393 16 1 0.000003389 -0.000003708 -0.000000787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013145 RMS 0.000005590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014629 RMS 0.000004894 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 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03198 0.03198 0.03199 0.03199 0.04203 Eigenvalues --- 0.04203 0.05447 0.05447 0.09097 0.09097 Eigenvalues --- 0.12678 0.12678 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957 Eigenvalues --- 0.22000 0.22000 0.27444 0.31466 0.31466 Eigenvalues --- 0.35175 0.35175 0.35561 0.35561 0.36355 Eigenvalues --- 0.36355 0.36656 0.36656 0.36805 0.36805 Eigenvalues --- 0.62911 0.62911 RFO step: Lambda=-1.91837483D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017757 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.24D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 R3 2.48708 0.00001 0.00000 0.00001 0.00001 2.48709 R4 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R5 2.85132 -0.00001 0.00000 -0.00002 -0.00002 2.85130 R6 2.04774 0.00000 0.00000 0.00001 0.00001 2.04775 R7 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R8 2.93371 0.00000 0.00000 0.00000 0.00000 2.93371 R9 2.05392 -0.00001 0.00000 -0.00002 -0.00002 2.05390 R10 2.04774 0.00000 0.00000 0.00001 0.00001 2.04775 R11 2.85132 -0.00001 0.00000 -0.00002 -0.00002 2.85130 R12 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 R13 2.48708 0.00001 0.00000 0.00001 0.00001 2.48709 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02841 0.00000 0.00000 -0.00001 -0.00001 2.02840 A1 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034 A2 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A3 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A4 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 A5 2.17744 0.00000 0.00000 -0.00001 -0.00001 2.17744 A6 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A7 1.92532 -0.00001 0.00000 0.00001 0.00001 1.92533 A8 1.91320 0.00000 0.00000 -0.00004 -0.00004 1.91317 A9 1.94376 0.00001 0.00000 0.00005 0.00005 1.94381 A10 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A11 1.90223 0.00001 0.00000 0.00011 0.00011 1.90234 A12 1.89854 -0.00001 0.00000 -0.00015 -0.00015 1.89839 A13 1.89854 -0.00001 0.00000 -0.00015 -0.00015 1.89839 A14 1.90223 0.00001 0.00000 0.00011 0.00011 1.90234 A15 1.94376 0.00001 0.00000 0.00005 0.00005 1.94381 A16 1.87944 0.00000 0.00000 0.00001 0.00001 1.87945 A17 1.91320 0.00000 0.00000 -0.00004 -0.00004 1.91317 A18 1.92532 -0.00001 0.00000 0.00001 0.00001 1.92533 A19 2.01649 0.00000 0.00000 -0.00001 -0.00001 2.01648 A20 2.17744 0.00000 0.00000 -0.00001 -0.00001 2.17744 A21 2.08912 0.00000 0.00000 0.00001 0.00001 2.08913 A22 2.12594 0.00000 0.00000 0.00000 0.00000 2.12595 A23 2.12691 0.00000 0.00000 -0.00001 -0.00001 2.12690 A24 2.03033 0.00000 0.00000 0.00001 0.00001 2.03034 D1 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 D2 0.01789 0.00000 0.00000 0.00006 0.00006 0.01795 D3 -0.00370 0.00000 0.00000 0.00009 0.00009 -0.00361 D4 -3.12668 0.00000 0.00000 0.00016 0.00016 -3.12653 D5 -0.10521 -0.00001 0.00000 -0.00014 -0.00014 -0.10536 D6 -2.17190 0.00000 0.00000 -0.00014 -0.00014 -2.17204 D7 2.00942 0.00001 0.00000 0.00004 0.00004 2.00947 D8 3.05429 0.00000 0.00000 -0.00008 -0.00008 3.05421 D9 0.98760 0.00000 0.00000 -0.00007 -0.00007 0.98753 D10 -1.11426 0.00001 0.00000 0.00011 0.00011 -1.11415 D11 0.97704 0.00000 0.00000 0.00025 0.00025 0.97730 D12 -1.06761 0.00000 0.00000 0.00027 0.00027 -1.06734 D13 3.08751 0.00000 0.00000 0.00014 0.00014 3.08765 D14 3.10511 0.00000 0.00000 0.00038 0.00038 3.10549 D15 1.06047 0.00000 0.00000 0.00039 0.00039 1.06086 D16 -1.06761 0.00000 0.00000 0.00027 0.00027 -1.06734 D17 -1.13342 0.00000 0.00000 0.00037 0.00037 -1.13305 D18 3.10511 0.00000 0.00000 0.00038 0.00038 3.10549 D19 0.97704 0.00000 0.00000 0.00025 0.00025 0.97730 D20 -1.11426 0.00001 0.00000 0.00011 0.00011 -1.11415 D21 2.00942 0.00001 0.00000 0.00004 0.00004 2.00947 D22 0.98760 0.00000 0.00000 -0.00007 -0.00007 0.98753 D23 -2.17190 0.00000 0.00000 -0.00014 -0.00014 -2.17204 D24 3.05429 0.00000 0.00000 -0.00008 -0.00008 3.05421 D25 -0.10521 -0.00001 0.00000 -0.00014 -0.00014 -0.10536 D26 0.01789 0.00000 0.00000 0.00006 0.00006 0.01795 D27 -3.12668 0.00000 0.00000 0.00016 0.00016 -3.12653 D28 3.14088 0.00000 0.00000 -0.00001 -0.00001 3.14087 D29 -0.00370 0.00000 0.00000 0.00009 0.00009 -0.00361 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000434 0.001800 YES RMS Displacement 0.000178 0.001200 YES Predicted change in Energy=-9.592180D-09 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) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.077 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0869 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5525 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0869 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0836 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.077 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -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) 116.3293 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8076 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8628 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6977 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.7582 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5362 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.3127 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.6186 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3692 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.6839 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.9897 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7786 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7786 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.9897 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3692 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.6839 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.6186 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.3127 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5362 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.7582 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6977 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8076 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8628 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3293 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9593 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0253 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2118 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1458 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -6.0283 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -124.4408 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 115.1315 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 174.9979 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 56.5854 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -63.8423 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 55.9805 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -61.1693 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 176.9013 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 177.9099 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 60.7602 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -61.1693 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -64.9403 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 177.9099 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 55.9805 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -63.8423 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 115.1315 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 56.5854 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -124.4408 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 174.9979 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -6.0283 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 1.0253 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.1458 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9593 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2118 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002203 -2.821277 -0.617443 2 1 0 0.552450 -2.630107 -1.517751 3 1 0 -0.479515 -3.780104 -0.546859 4 6 0 -0.088411 -1.929618 0.346741 5 1 0 -0.654133 -2.156827 1.234625 6 6 0 0.539458 -0.558132 0.308748 7 1 0 1.157113 -0.451535 -0.575201 8 1 0 1.179845 -0.425773 1.176913 9 6 0 -0.539458 0.558132 0.308748 10 1 0 -1.179845 0.425773 1.176913 11 1 0 -1.157113 0.451535 -0.575201 12 6 0 0.088411 1.929618 0.346741 13 1 0 0.654133 2.156827 1.234625 14 6 0 0.002203 2.821277 -0.617443 15 1 0 -0.552450 2.630107 -1.517751 16 1 0 0.479515 3.780104 -0.546859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073386 1.824849 0.000000 4 C 1.316107 2.092300 2.091837 0.000000 5 H 2.072839 3.042271 2.416445 1.077034 0.000000 6 C 2.504606 2.762128 3.485896 1.508852 2.199484 7 H 2.638461 2.449530 3.709275 2.141503 3.076377 8 H 3.217980 3.537504 4.120244 2.135231 2.522569 9 C 3.544980 3.833176 4.422211 2.528594 2.870784 10 H 3.892286 4.427242 4.599049 2.725487 2.636195 11 H 3.470864 3.647948 4.285640 2.768030 3.214344 12 C 4.848594 4.948005 5.807063 3.863284 4.247204 13 H 5.351864 5.522739 6.301269 4.247204 4.507678 14 C 5.642556 5.552560 6.619310 4.848594 5.351864 15 H 5.552560 5.375003 6.483730 4.948005 5.522739 16 H 6.619310 6.483730 7.620793 5.807063 6.301269 6 7 8 9 10 6 C 0.000000 7 H 1.083617 0.000000 8 H 1.086888 1.752451 0.000000 9 C 1.552452 2.163133 2.162818 0.000000 10 H 2.162818 3.049745 2.508639 1.086888 0.000000 11 H 2.163133 2.484185 3.049745 1.083617 1.752451 12 C 2.528594 2.768030 2.725487 1.508852 2.135231 13 H 2.870784 3.214344 2.636195 2.199484 2.522569 14 C 3.544980 3.470864 3.892286 2.504606 3.217980 15 H 3.833176 3.647948 4.427242 2.762128 3.537504 16 H 4.422211 4.285640 4.599049 3.485896 4.120244 11 12 13 14 15 11 H 0.000000 12 C 2.141503 0.000000 13 H 3.076377 1.077034 0.000000 14 C 2.638461 1.316107 2.072839 0.000000 15 H 2.449530 2.092300 3.042271 1.074588 0.000000 16 H 3.709275 2.091837 2.416445 1.073386 1.824849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051598 2.820806 0.617443 2 1 0 0.602505 2.619094 1.517751 3 1 0 -0.407343 3.788561 0.546859 4 6 0 -0.051598 1.930953 -0.346741 5 1 0 -0.612884 2.168908 -1.234625 6 6 0 0.550003 0.547744 -0.308748 7 1 0 1.165513 0.429387 0.575201 8 1 0 1.187750 0.403196 -1.176913 9 6 0 -0.550003 -0.547744 -0.308748 10 1 0 -1.187750 -0.403196 -1.176913 11 1 0 -1.165513 -0.429387 0.575201 12 6 0 0.051598 -1.930953 -0.346741 13 1 0 0.612884 -2.168908 -1.234625 14 6 0 -0.051598 -2.820806 0.617443 15 1 0 -0.602505 -2.619094 1.517751 16 1 0 0.407343 -3.788561 0.546859 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4144789 1.4220608 1.3775366 1|1|UNPC-TARDIS|FOpt|RHF|3-21G|C6H10|DOCTOR|07-Dec-2012|0||# opt hf/3- 21g geom=connectivity||Title Card Required||0,1|C,-0.00220303,-2.82127 7,-0.61744343|H,0.55244997,-2.63010735,-1.51775146|H,-0.47951519,-3.78 01039,-0.54685937|C,-0.08841116,-1.92961785,0.34674054|H,-0.65413279,- 2.15682662,1.23462457|C,0.53945776,-0.55813241,0.30874846|H,1.15711264 ,-0.4515351,-0.57520057|H,1.17984543,-0.42577279,1.17691343|C,-0.53945 776,0.5581324099,0.3087484602|H,-1.17984543,0.4257727895,1.1769134302| H,-1.15711264,0.4515351003,-0.5752005698|C,0.08841116,1.9296178498,0.3 467405408|H,0.65413279,2.1568266195,1.2346245709|C,0.00220303,2.821277 0003,-0.6174434288|H,-0.55244997,2.6301073507,-1.5177514588|H,0.479515 19,3.7801039002,-0.5468593683||Version=IA32W-G09RevB.01|State=1-A|HF=- 231.6926024|RMSD=5.776e-009|RMSF=5.590e-006|Dipole=0.,0.,0.0795101|Qua drupole=-1.2604775,-0.1366782,1.3971558,1.3900267,0.,0.|PG=C02 [X(C6H1 0)]||@ THE LENGTH OF A MEETING IS PROPORTIONAL TO THE SQUARE OF THE PARTICIPANTS. Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 13:16:45 2012.