Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5500. 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_attempt9symm.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 0.19123 -2.18716 -0.98574 H 1.25365 -2.33282 -0.91651 H -0.3016 -2.66556 -1.81048 C -0.46857 -1.4599 -0.11011 H -1.5327 -1.33315 -0.21543 C 0.15024 -0.76071 1.07448 H 1.22359 -0.91879 1.07918 H -0.24645 -1.1886 1.99156 C -0.15024 0.76071 1.07448 H -1.22359 0.91879 1.07918 H 0.24645 1.1886 1.99156 C 0.46857 1.4599 -0.11011 H 1.5327 1.33315 -0.21543 C -0.19123 2.18716 -0.98574 H 0.3016 2.66556 -1.81048 H -1.25365 2.33282 -0.91651 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) 1.0733 estimate D2E/DX2 ! ! R3 R(1,4) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5083 estimate D2E/DX2 ! ! R6 R(6,7) 1.0849 estimate D2E/DX2 ! ! R7 R(6,8) 1.087 estimate D2E/DX2 ! ! R8 R(6,9) 1.5508 estimate D2E/DX2 ! ! R9 R(9,10) 1.0849 estimate D2E/DX2 ! ! R10 R(9,11) 1.087 estimate D2E/DX2 ! ! R11 R(9,12) 1.5083 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3157 estimate D2E/DX2 ! ! R14 R(14,15) 1.0733 estimate D2E/DX2 ! ! R15 R(14,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2989 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8615 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8394 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.7065 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.9732 estimate D2E/DX2 ! ! A6 A(5,4,6) 115.3203 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.9825 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.2933 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.0417 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.4603 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.5507 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.3901 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.5507 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3901 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.0417 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.4603 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.9825 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.2933 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.3203 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.9732 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7065 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8394 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8615 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2989 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.7112 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.3451 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.1111 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.8326 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 1.8676 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -115.8785 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 123.9662 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -178.1866 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 64.0674 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -56.0879 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 58.1817 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 175.1566 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -64.1632 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -179.4735 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -62.4986 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.1817 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -62.4986 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 54.4763 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 175.1566 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -56.0879 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 123.9662 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -178.1866 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 1.8676 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 64.0674 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -115.8785 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 179.8326 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -0.3451 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -0.1111 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 179.7112 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 0.191229 -2.187156 -0.985740 2 1 0 1.253645 -2.332822 -0.916512 3 1 0 -0.301595 -2.665557 -1.810484 4 6 0 -0.468567 -1.459903 -0.110106 5 1 0 -1.532701 -1.333146 -0.215431 6 6 0 0.150242 -0.760705 1.074478 7 1 0 1.223592 -0.918795 1.079175 8 1 0 -0.246454 -1.188599 1.991557 9 6 0 -0.150242 0.760705 1.074478 10 1 0 -1.223592 0.918795 1.079175 11 1 0 0.246454 1.188599 1.991557 12 6 0 0.468567 1.459903 -0.110106 13 1 0 1.532701 1.333146 -0.215431 14 6 0 -0.191229 2.187156 -0.985740 15 1 0 0.301595 2.665557 -1.810484 16 1 0 -1.253645 2.332822 -0.916512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073287 1.824464 0.000000 4 C 1.315660 2.092437 2.091115 0.000000 5 H 2.072352 3.042136 2.415602 1.076821 0.000000 6 C 2.506181 2.766422 3.486491 1.508324 2.196327 7 H 2.634083 2.446047 3.705065 2.137894 3.073247 8 H 3.170643 3.466469 4.079210 2.130711 2.558539 9 C 3.612615 3.937620 4.481650 2.536863 2.821219 10 H 3.989050 4.548899 4.695507 2.764535 2.615873 11 H 4.501452 4.676720 5.441543 3.455837 3.794125 12 C 3.760943 3.956185 4.528118 3.066510 3.437629 13 H 3.845186 3.742821 4.679579 3.437629 4.062734 14 C 4.391000 4.745804 4.923536 3.760943 3.845186 15 H 4.923536 5.166176 5.365129 4.528118 4.679579 16 H 4.745804 5.296673 5.166176 3.956185 3.742821 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086965 1.751077 0.000000 9 C 1.550800 2.169830 2.156404 0.000000 10 H 2.169830 3.060302 2.495666 1.084941 0.000000 11 H 2.156404 2.495666 2.427762 1.086965 1.751077 12 C 2.536863 2.764535 3.455837 1.508324 2.137894 13 H 2.821219 2.615873 3.794125 2.196327 3.073247 14 C 3.612615 3.989050 4.501452 2.506181 2.634083 15 H 4.481650 4.695507 5.441543 3.486491 3.705065 16 H 3.937620 4.548899 4.676720 2.766422 2.446047 11 12 13 14 15 11 H 0.000000 12 C 2.130711 0.000000 13 H 2.558539 1.076821 0.000000 14 C 3.170643 1.315660 2.072352 0.000000 15 H 4.079210 2.091115 2.415602 1.073287 0.000000 16 H 3.466469 2.092437 3.042136 1.074588 1.824464 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 -0.128331 2.191746 -0.985744 2 1 0 -1.186125 2.367866 -0.916516 3 1 0 0.378030 2.655794 -1.810488 4 6 0 0.510305 1.445843 -0.110111 5 1 0 1.570359 1.288574 -0.215435 6 6 0 -0.128331 0.764707 1.074474 7 1 0 -1.196698 0.953559 1.079171 8 1 0 0.280491 1.181030 1.991553 9 6 0 0.128331 -0.764707 1.074474 10 1 0 1.196698 -0.953559 1.079171 11 1 0 -0.280491 -1.181030 1.991553 12 6 0 -0.510305 -1.445843 -0.110111 13 1 0 -1.570359 -1.288574 -0.215435 14 6 0 0.128331 -2.191746 -0.985744 15 1 0 -0.378030 -2.655794 -1.810488 16 1 0 1.186125 -2.367866 -0.916516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7460110 2.1860365 1.7836423 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7339828299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.21D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.691667015 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04818 -0.97732 -0.86485 Alpha occ. eigenvalues -- -0.75869 -0.75498 -0.64665 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59900 -0.55351 -0.52384 -0.49998 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19001 0.19678 0.28444 0.28763 0.30652 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35708 0.36485 0.37662 Alpha virt. eigenvalues -- 0.38332 0.38905 0.44020 0.50063 0.52803 Alpha virt. eigenvalues -- 0.59279 0.61876 0.84679 0.90496 0.93241 Alpha virt. eigenvalues -- 0.94760 0.94785 1.01700 1.02380 1.05185 Alpha virt. eigenvalues -- 1.08796 1.09197 1.12181 1.12276 1.14999 Alpha virt. eigenvalues -- 1.19762 1.23008 1.27925 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40326 1.40430 1.44115 Alpha virt. eigenvalues -- 1.46235 1.48694 1.62138 1.62819 1.65841 Alpha virt. eigenvalues -- 1.72973 1.76957 1.97848 2.18684 2.25551 Alpha virt. eigenvalues -- 2.49060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187667 0.399979 0.396372 0.549010 -0.040203 -0.078348 2 H 0.399979 0.472004 -0.021818 -0.055070 0.002328 -0.001964 3 H 0.396372 -0.021818 0.467185 -0.051144 -0.002165 0.002631 4 C 0.549010 -0.055070 -0.051144 5.266733 0.398150 0.267082 5 H -0.040203 0.002328 -0.002165 0.398150 0.461008 -0.041258 6 C -0.078348 -0.001964 0.002631 0.267082 -0.041258 5.458639 7 H 0.001955 0.002358 0.000056 -0.050528 0.002267 0.391222 8 H 0.000530 0.000080 -0.000064 -0.048811 -0.000153 0.387702 9 C 0.000850 0.000001 -0.000071 -0.090296 -0.000405 0.248408 10 H 0.000080 0.000004 0.000001 -0.001258 0.001946 -0.041199 11 H -0.000049 0.000000 0.000001 0.003923 -0.000024 -0.045026 12 C 0.000695 0.000027 0.000006 0.001766 0.000186 -0.090296 13 H 0.000060 0.000028 0.000001 0.000186 0.000019 -0.000405 14 C -0.000064 0.000000 0.000004 0.000695 0.000060 0.000850 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.001955 0.000530 0.000850 0.000080 -0.000049 0.000695 2 H 0.002358 0.000080 0.000001 0.000004 0.000000 0.000027 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000001 0.000006 4 C -0.050528 -0.048811 -0.090296 -0.001258 0.003923 0.001766 5 H 0.002267 -0.000153 -0.000405 0.001946 -0.000024 0.000186 6 C 0.391222 0.387702 0.248408 -0.041199 -0.045026 -0.090296 7 H 0.501008 -0.023225 -0.041199 0.002908 -0.001295 -0.001258 8 H -0.023225 0.503806 -0.045026 -0.001295 -0.001408 0.003923 9 C -0.041199 -0.045026 5.458639 0.391222 0.387702 0.267082 10 H 0.002908 -0.001295 0.391222 0.501008 -0.023225 -0.050528 11 H -0.001295 -0.001408 0.387702 -0.023225 0.503806 -0.048811 12 C -0.001258 0.003923 0.267082 -0.050528 -0.048811 5.266733 13 H 0.001946 -0.000024 -0.041258 0.002267 -0.000153 0.398150 14 C 0.000080 -0.000049 -0.078348 0.001955 0.000530 0.549010 15 H 0.000001 0.000001 0.002631 0.000056 -0.000064 -0.051144 16 H 0.000004 0.000000 -0.001964 0.002358 0.000080 -0.055070 13 14 15 16 1 C 0.000060 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000695 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000405 0.000850 -0.000071 0.000001 7 H 0.001946 0.000080 0.000001 0.000004 8 H -0.000024 -0.000049 0.000001 0.000000 9 C -0.041258 -0.078348 0.002631 -0.001964 10 H 0.002267 0.001955 0.000056 0.002358 11 H -0.000153 0.000530 -0.000064 0.000080 12 C 0.398150 0.549010 -0.051144 -0.055070 13 H 0.461008 -0.040203 -0.002165 0.002328 14 C -0.040203 5.187667 0.396372 0.399979 15 H -0.002165 0.396372 0.467185 -0.021818 16 H 0.002328 0.399979 -0.021818 0.472004 Mulliken charges: 1 1 C -0.418539 2 H 0.202043 3 H 0.209005 4 C -0.190469 5 H 0.218215 6 C -0.457967 7 H 0.213700 8 H 0.224013 9 C -0.457967 10 H 0.213700 11 H 0.224013 12 C -0.190469 13 H 0.218215 14 C -0.418539 15 H 0.209005 16 H 0.202043 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007491 4 C 0.027746 6 C -0.020255 9 C -0.020255 12 C 0.027746 14 C -0.007491 Electronic spatial extent (au): = 735.9024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4085 YY= -41.6927 ZZ= -38.3919 XY= -0.7739 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4226 YY= -2.8617 ZZ= 0.4391 XY= -0.7739 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2427 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8913 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1973 XYZ= -0.5226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7647 YYYY= -710.7679 ZZZZ= -250.2444 XXXY= -11.0241 XXXZ= 0.0000 YYYX= -18.4691 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.4186 XXZZ= -59.5015 YYZZ= -136.8444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6560 N-N= 2.187339828299D+02 E-N=-9.757189102966D+02 KE= 2.312792403792D+02 Symmetry A KE= 1.166989071928D+02 Symmetry B KE= 1.145803331864D+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 -0.000000542 0.000011302 -0.000007820 2 1 0.000000228 -0.000006876 0.000003783 3 1 -0.000000285 0.000003925 -0.000000047 4 6 0.000010883 -0.000019395 0.000015259 5 1 -0.000002677 0.000002082 0.000002216 6 6 -0.000010987 0.000002559 -0.000005213 7 1 0.000002004 -0.000001175 -0.000001935 8 1 -0.000001667 -0.000001599 -0.000006243 9 6 0.000010987 -0.000002559 -0.000005213 10 1 -0.000002004 0.000001175 -0.000001935 11 1 0.000001667 0.000001599 -0.000006243 12 6 -0.000010883 0.000019395 0.000015259 13 1 0.000002677 -0.000002082 0.000002216 14 6 0.000000542 -0.000011302 -0.000007820 15 1 0.000000285 -0.000003925 -0.000000047 16 1 -0.000000228 0.000006876 0.000003783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019395 RMS 0.000007124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009483 RMS 0.000004029 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 0.00656 0.00656 0.01724 0.01724 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27583 0.31519 0.31519 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63025 0.63025 RFO step: Lambda=-1.68192023D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012203 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.06D-12 for atom 16. 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 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R5 2.85032 -0.00001 0.00000 -0.00003 -0.00003 2.85029 R6 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R7 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R8 2.93059 0.00001 0.00000 0.00003 0.00003 2.93062 R9 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R10 2.05407 0.00000 0.00000 -0.00001 -0.00001 2.05406 R11 2.85032 -0.00001 0.00000 -0.00003 -0.00003 2.85029 R12 2.03490 0.00000 0.00000 0.00001 0.00001 2.03490 R13 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A2 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A3 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12648 A4 2.08927 0.00000 0.00000 0.00000 0.00000 2.08928 A5 2.18119 0.00001 0.00000 0.00003 0.00003 2.18123 A6 2.01272 -0.00001 0.00000 -0.00004 -0.00004 2.01268 A7 1.91956 0.00000 0.00000 -0.00002 -0.00002 1.91954 A8 1.90753 -0.00001 0.00000 -0.00005 -0.00005 1.90748 A9 1.95550 0.00001 0.00000 0.00003 0.00003 1.95553 A10 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A11 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A12 1.89176 0.00000 0.00000 0.00002 0.00002 1.89179 A13 1.91202 0.00000 0.00000 0.00000 0.00000 1.91202 A14 1.89176 0.00000 0.00000 0.00002 0.00002 1.89179 A15 1.95550 0.00001 0.00000 0.00003 0.00003 1.95553 A16 1.87554 0.00000 0.00000 0.00001 0.00001 1.87555 A17 1.91956 0.00000 0.00000 -0.00002 -0.00002 1.91954 A18 1.90753 -0.00001 0.00000 -0.00005 -0.00005 1.90748 A19 2.01272 -0.00001 0.00000 -0.00004 -0.00004 2.01268 A20 2.18119 0.00001 0.00000 0.00003 0.00003 2.18123 A21 2.08927 0.00000 0.00000 0.00000 0.00000 2.08928 A22 2.12650 0.00000 0.00000 -0.00002 -0.00002 2.12648 A23 2.12688 0.00000 0.00000 0.00001 0.00001 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 3.13655 0.00000 0.00000 0.00007 0.00007 3.13662 D2 -0.00602 0.00001 0.00000 0.00034 0.00034 -0.00568 D3 -0.00194 0.00000 0.00000 -0.00005 -0.00005 -0.00199 D4 3.13867 0.00001 0.00000 0.00022 0.00022 3.13889 D5 0.03260 0.00000 0.00000 -0.00023 -0.00023 0.03237 D6 -2.02246 0.00000 0.00000 -0.00021 -0.00021 -2.02267 D7 2.16362 0.00000 0.00000 -0.00022 -0.00022 2.16340 D8 -3.10994 0.00000 0.00000 0.00003 0.00003 -3.10991 D9 1.11819 0.00000 0.00000 0.00005 0.00005 1.11824 D10 -0.97892 0.00000 0.00000 0.00004 0.00004 -0.97888 D11 1.01546 0.00000 0.00000 0.00001 0.00001 1.01547 D12 3.05706 0.00000 0.00000 0.00004 0.00004 3.05709 D13 -1.11986 0.00000 0.00000 0.00001 0.00001 -1.11985 D14 -3.13240 0.00000 0.00000 0.00000 0.00000 -3.13240 D15 -1.09081 0.00000 0.00000 0.00003 0.00003 -1.09078 D16 1.01546 0.00000 0.00000 0.00001 0.00001 1.01547 D17 -1.09081 0.00000 0.00000 0.00003 0.00003 -1.09078 D18 0.95079 0.00000 0.00000 0.00006 0.00006 0.95085 D19 3.05706 0.00000 0.00000 0.00004 0.00004 3.05709 D20 -0.97892 0.00000 0.00000 0.00004 0.00004 -0.97888 D21 2.16362 0.00000 0.00000 -0.00022 -0.00022 2.16340 D22 -3.10994 0.00000 0.00000 0.00003 0.00003 -3.10991 D23 0.03260 0.00000 0.00000 -0.00023 -0.00023 0.03237 D24 1.11819 0.00000 0.00000 0.00005 0.00005 1.11824 D25 -2.02246 0.00000 0.00000 -0.00021 -0.00021 -2.02267 D26 3.13867 0.00001 0.00000 0.00022 0.00022 3.13889 D27 -0.00602 0.00001 0.00000 0.00034 0.00034 -0.00568 D28 -0.00194 0.00000 0.00000 -0.00005 -0.00005 -0.00199 D29 3.13655 0.00000 0.00000 0.00007 0.00007 3.13662 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-8.409607D-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) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5083 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5508 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.087 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5083 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3157 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2989 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8615 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8394 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7065 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9732 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3203 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9825 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2933 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0417 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4603 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5507 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3901 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5507 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3901 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0417 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4603 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9825 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2933 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3203 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.9732 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7065 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8394 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8615 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2989 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7112 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3451 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1111 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8326 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.8676 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.8785 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9662 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.1866 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.0674 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.0879 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1817 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1566 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1632 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4735 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -62.4986 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1817 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.4986 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 54.4763 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 175.1566 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.0879 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9662 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.1866 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8676 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0674 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.8785 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8326 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3451 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1111 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7112 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.191229 -2.187156 -0.985740 2 1 0 1.253645 -2.332822 -0.916512 3 1 0 -0.301595 -2.665557 -1.810484 4 6 0 -0.468567 -1.459903 -0.110106 5 1 0 -1.532701 -1.333146 -0.215431 6 6 0 0.150242 -0.760705 1.074478 7 1 0 1.223592 -0.918795 1.079175 8 1 0 -0.246454 -1.188599 1.991557 9 6 0 -0.150242 0.760705 1.074478 10 1 0 -1.223592 0.918795 1.079175 11 1 0 0.246454 1.188599 1.991557 12 6 0 0.468567 1.459903 -0.110106 13 1 0 1.532701 1.333146 -0.215431 14 6 0 -0.191229 2.187156 -0.985740 15 1 0 0.301595 2.665557 -1.810484 16 1 0 -1.253645 2.332822 -0.916512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074588 0.000000 3 H 1.073287 1.824464 0.000000 4 C 1.315660 2.092437 2.091115 0.000000 5 H 2.072352 3.042136 2.415602 1.076821 0.000000 6 C 2.506181 2.766422 3.486491 1.508324 2.196327 7 H 2.634083 2.446047 3.705065 2.137894 3.073247 8 H 3.170643 3.466469 4.079210 2.130711 2.558539 9 C 3.612615 3.937620 4.481650 2.536863 2.821219 10 H 3.989050 4.548899 4.695507 2.764535 2.615873 11 H 4.501452 4.676720 5.441543 3.455837 3.794125 12 C 3.760943 3.956185 4.528118 3.066510 3.437629 13 H 3.845186 3.742821 4.679579 3.437629 4.062734 14 C 4.391000 4.745804 4.923536 3.760943 3.845186 15 H 4.923536 5.166176 5.365129 4.528118 4.679579 16 H 4.745804 5.296673 5.166176 3.956185 3.742821 6 7 8 9 10 6 C 0.000000 7 H 1.084941 0.000000 8 H 1.086965 1.751077 0.000000 9 C 1.550800 2.169830 2.156404 0.000000 10 H 2.169830 3.060302 2.495666 1.084941 0.000000 11 H 2.156404 2.495666 2.427762 1.086965 1.751077 12 C 2.536863 2.764535 3.455837 1.508324 2.137894 13 H 2.821219 2.615873 3.794125 2.196327 3.073247 14 C 3.612615 3.989050 4.501452 2.506181 2.634083 15 H 4.481650 4.695507 5.441543 3.486491 3.705065 16 H 3.937620 4.548899 4.676720 2.766422 2.446047 11 12 13 14 15 11 H 0.000000 12 C 2.130711 0.000000 13 H 2.558539 1.076821 0.000000 14 C 3.170643 1.315660 2.072352 0.000000 15 H 4.079210 2.091115 2.415602 1.073287 0.000000 16 H 3.466469 2.092437 3.042136 1.074588 1.824464 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 -0.128331 2.191746 -0.985744 2 1 0 -1.186125 2.367866 -0.916516 3 1 0 0.378030 2.655794 -1.810488 4 6 0 0.510305 1.445843 -0.110111 5 1 0 1.570359 1.288574 -0.215435 6 6 0 -0.128331 0.764707 1.074474 7 1 0 -1.196698 0.953559 1.079171 8 1 0 0.280491 1.181030 1.991553 9 6 0 0.128331 -0.764707 1.074474 10 1 0 1.196698 -0.953559 1.079171 11 1 0 -0.280491 -1.181030 1.991553 12 6 0 -0.510305 -1.445843 -0.110111 13 1 0 -1.570359 -1.288574 -0.215435 14 6 0 0.128331 -2.191746 -0.985744 15 1 0 -0.378030 -2.655794 -1.810488 16 1 0 1.186125 -2.367866 -0.916516 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7460110 2.1860365 1.7836423 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,0.191 22864,-2.1871561,-0.98573998|H,1.25364536,-2.33282198,-0.91651197|H,-0 .30159506,-2.66555653,-1.81048377|C,-0.46856694,-1.45990293,-0.1101063 |H,-1.53270127,-1.33314607,-0.21543074|C,0.15024155,-0.76070536,1.0744 7825|H,1.22359231,-0.91879464,1.07917541|H,-0.24645379,-1.1885992,1.99 155681|C,-0.15024155,0.76070536,1.07447825|H,-1.22359231,0.91879464,1. 07917541|H,0.24645379,1.1885992,1.99155681|C,0.46856694,1.45990293,-0. 1101063|H,1.53270127,1.33314607,-0.21543074|C,-0.19122864,2.1871561,-0 .98573998|H,0.30159506,2.66555653,-1.81048377|H,-1.25364536,2.33282198 ,-0.91651197||Version=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4 .535e-009|RMSF=7.124e-006|Dipole=0.,0.,0.1497163|Quadrupole=1.8309059, -2.1573935,0.3264877,-0.4616534,0.,0.|PG=C02 [X(C6H10)]||@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 06 15:13:40 2014.