Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7860. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\1 5 hexadie ne gauche 1\annygauche1st HF321G.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 -2.7278 -0.366 0.19688 H -3.16704 0.57106 0.48697 H -3.33785 -1.23888 0.33164 C -1.51074 -0.43857 -0.29954 H -1.11034 -1.39553 -0.58415 C -0.59747 0.74737 -0.49758 H -0.20018 0.7423 -1.50747 H -1.16205 1.66396 -0.36521 C 0.59756 0.74744 0.4977 H 1.16215 1.664 0.36521 H 0.20026 0.74246 1.50758 C 1.51082 -0.43853 0.29978 H 1.11062 -1.39538 0.58503 C 2.72763 -0.36604 -0.19723 H 3.33775 -1.23891 -0.33183 H 3.16668 0.57095 -0.48783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 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) 1.0757 estimate D2E/DX2 ! ! R5 R(4,6) 1.5099 estimate D2E/DX2 ! ! R6 R(6,7) 1.0852 estimate D2E/DX2 ! ! R7 R(6,8) 1.0846 estimate D2E/DX2 ! ! R8 R(6,9) 1.5552 estimate D2E/DX2 ! ! R9 R(9,10) 1.0846 estimate D2E/DX2 ! ! R10 R(9,11) 1.0852 estimate D2E/DX2 ! ! R11 R(9,12) 1.5099 estimate D2E/DX2 ! ! R12 R(12,13) 1.0757 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0734 estimate D2E/DX2 ! ! R15 R(14,16) 1.0748 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2838 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8488 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8671 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.5347 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.4285 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.0346 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.8662 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4457 estimate D2E/DX2 ! ! A9 A(4,6,9) 112.3879 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.9434 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.3138 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.7738 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.7747 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.3137 estimate D2E/DX2 ! ! A15 A(6,9,12) 112.3865 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.9458 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4453 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.8651 estimate D2E/DX2 ! ! A19 A(9,12,13) 116.0346 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.4256 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.5376 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8671 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.849 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2836 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.5674 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.9932 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.2393 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -129.8911 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -11.5345 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 109.4332 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 50.6519 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 169.0084 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -70.0239 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -174.9603 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -57.8755 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 63.6878 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 63.474 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -179.4413 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -57.8779 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -53.6076 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 63.4772 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -174.9595 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -70.0573 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 109.4006 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 168.975 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -11.5671 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 50.6166 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -129.9255 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -179.2043 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 1.001 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.2358 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -179.5588 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 -2.727797 -0.366001 0.196878 2 1 0 -3.167040 0.571055 0.486969 3 1 0 -3.337852 -1.238880 0.331641 4 6 0 -1.510737 -0.438567 -0.299541 5 1 0 -1.110339 -1.395529 -0.584154 6 6 0 -0.597474 0.747367 -0.497580 7 1 0 -0.200177 0.742302 -1.507465 8 1 0 -1.162052 1.663960 -0.365205 9 6 0 0.597560 0.747437 0.497698 10 1 0 1.162145 1.664001 0.365208 11 1 0 0.200262 0.742455 1.507584 12 6 0 1.510817 -0.438529 0.299784 13 1 0 1.110621 -1.395384 0.585034 14 6 0 2.727631 -0.366043 -0.197232 15 1 0 3.337749 -1.238905 -0.331831 16 1 0 3.166679 0.570946 -0.487828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073427 1.824601 0.000000 4 C 1.316409 2.093149 2.092186 0.000000 5 H 2.070292 3.040522 2.413511 1.075686 0.000000 6 C 2.502026 2.757371 3.484603 1.509870 2.205114 7 H 3.243761 3.579018 4.141545 2.138013 2.500244 8 H 2.624545 2.437338 3.694074 2.132255 3.067749 9 C 3.519693 3.768745 4.411405 2.546981 2.946121 10 H 4.391001 4.466677 5.355167 3.465109 3.927620 11 H 3.394135 3.522748 4.222177 2.754638 3.265581 12 C 4.240483 4.789222 4.914384 3.080419 2.927056 13 H 3.992962 4.709021 4.458432 2.927369 2.509913 14 C 5.469645 6.007781 6.150743 4.240223 3.992438 15 H 6.150800 6.801373 6.708490 4.914204 4.457991 16 H 6.007623 6.408293 6.801171 4.788819 4.708416 6 7 8 9 10 6 C 0.000000 7 H 1.085237 0.000000 8 H 1.084626 1.754826 0.000000 9 C 1.555212 2.158029 2.163527 0.000000 10 H 2.163534 2.492460 2.436267 1.084619 0.000000 11 H 2.158029 3.041525 2.492471 1.085237 1.754847 12 C 2.546965 2.754635 3.465097 1.509875 2.132249 13 H 2.946358 3.265952 3.927796 2.205117 3.067705 14 C 3.519405 3.393700 4.390759 2.501993 2.624531 15 H 4.411205 4.221874 5.354993 3.484582 3.694046 16 H 3.768298 3.522037 4.466277 2.757314 2.437334 11 12 13 14 15 11 H 0.000000 12 C 2.138003 0.000000 13 H 2.500042 1.075684 0.000000 14 C 3.243880 1.316402 2.070315 0.000000 15 H 4.141625 2.092181 2.413551 1.073429 0.000000 16 H 3.579206 2.093144 3.040536 1.074783 1.824599 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 -2.727797 -0.366001 0.196878 2 1 0 -3.167040 0.571055 0.486969 3 1 0 -3.337852 -1.238880 0.331641 4 6 0 -1.510737 -0.438567 -0.299541 5 1 0 -1.110339 -1.395529 -0.584154 6 6 0 -0.597474 0.747367 -0.497580 7 1 0 -0.200177 0.742302 -1.507465 8 1 0 -1.162052 1.663960 -0.365205 9 6 0 0.597560 0.747437 0.497698 10 1 0 1.162145 1.664001 0.365208 11 1 0 0.200262 0.742455 1.507584 12 6 0 1.510817 -0.438529 0.299784 13 1 0 1.110621 -1.395384 0.585034 14 6 0 2.727631 -0.366043 -0.197232 15 1 0 3.337749 -1.238905 -0.331831 16 1 0 3.166679 0.570946 -0.487828 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9393349 1.6561826 1.5526214 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 216.4672877536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 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=4722833. 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) = -231.691530337 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -- -11.17195 -11.17194 -11.16802 -11.16785 -11.15786 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97619 -0.86652 Alpha occ. eigenvalues -- -0.77537 -0.73717 -0.65878 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56501 -0.55838 -0.53464 -0.50903 -0.47431 Alpha occ. eigenvalues -- -0.45903 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28323 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32005 0.33534 0.34620 0.36221 0.37546 Alpha virt. eigenvalues -- 0.38048 0.39774 0.45088 0.49787 0.52812 Alpha virt. eigenvalues -- 0.58396 0.61658 0.85083 0.89123 0.94309 Alpha virt. eigenvalues -- 0.94646 0.98749 1.01038 1.02239 1.03408 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11383 1.11962 1.13218 Alpha virt. eigenvalues -- 1.19800 1.20939 1.28292 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34869 1.37778 1.39430 1.41413 1.43201 Alpha virt. eigenvalues -- 1.43667 1.45670 1.63143 1.64852 1.67803 Alpha virt. eigenvalues -- 1.72743 1.76911 1.99121 2.09031 2.35758 Alpha virt. eigenvalues -- 2.49753 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196542 0.399739 0.396486 0.541328 -0.041782 -0.081017 2 H 0.399739 0.469887 -0.021692 -0.054864 0.002280 -0.001878 3 H 0.396486 -0.021692 0.466162 -0.051311 -0.001997 0.002588 4 C 0.541328 -0.054864 -0.051311 5.292901 0.398313 0.269563 5 H -0.041782 0.002280 -0.001997 0.398313 0.454074 -0.038326 6 C -0.081017 -0.001878 0.002588 0.269563 -0.038326 5.452960 7 H 0.001475 0.000056 -0.000060 -0.046026 -0.000702 0.382234 8 H 0.001130 0.002309 0.000060 -0.050738 0.002160 0.391613 9 C 0.000613 0.000052 -0.000067 -0.089730 -0.000600 0.249674 10 H -0.000035 -0.000002 0.000001 0.003776 -0.000032 -0.039391 11 H 0.001359 0.000085 -0.000012 -0.000138 0.000242 -0.048018 12 C 0.000114 0.000000 0.000002 0.000247 0.001727 -0.089741 13 H 0.000110 0.000000 -0.000002 0.001724 0.000276 -0.000597 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000613 15 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000053 7 8 9 10 11 12 1 C 0.001475 0.001130 0.000613 -0.000035 0.001359 0.000114 2 H 0.000056 0.002309 0.000052 -0.000002 0.000085 0.000000 3 H -0.000060 0.000060 -0.000067 0.000001 -0.000012 0.000002 4 C -0.046026 -0.050738 -0.089730 0.003776 -0.000138 0.000247 5 H -0.000702 0.002160 -0.000600 -0.000032 0.000242 0.001727 6 C 0.382234 0.391613 0.249674 -0.039391 -0.048018 -0.089741 7 H 0.503020 -0.022059 -0.048020 -0.000589 0.003400 -0.000140 8 H -0.022059 0.496415 -0.039391 -0.002242 -0.000589 0.003777 9 C -0.048020 -0.039391 5.452970 0.391617 0.382236 0.269564 10 H -0.000589 -0.002242 0.391617 0.496399 -0.022056 -0.050736 11 H 0.003400 -0.000589 0.382236 -0.022056 0.503019 -0.046025 12 C -0.000140 0.003777 0.269564 -0.050736 -0.046025 5.292930 13 H 0.000242 -0.000032 -0.038325 0.002159 -0.000704 0.398318 14 C 0.001361 -0.000035 -0.081034 0.001128 0.001478 0.541314 15 H -0.000012 0.000001 0.002588 0.000060 -0.000060 -0.051310 16 H 0.000085 -0.000002 -0.001878 0.002309 0.000056 -0.054865 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H -0.000002 0.000000 0.000000 0.000000 4 C 0.001724 0.000114 0.000002 0.000000 5 H 0.000276 0.000110 -0.000002 0.000000 6 C -0.000597 0.000613 -0.000067 0.000053 7 H 0.000242 0.001361 -0.000012 0.000085 8 H -0.000032 -0.000035 0.000001 -0.000002 9 C -0.038325 -0.081034 0.002588 -0.001878 10 H 0.002159 0.001128 0.000060 0.002309 11 H -0.000704 0.001478 -0.000060 0.000056 12 C 0.398318 0.541314 -0.051310 -0.054865 13 H 0.454067 -0.041778 -0.001997 0.002280 14 C -0.041778 5.196555 0.396485 0.399742 15 H -0.001997 0.396485 0.466162 -0.021692 16 H 0.002280 0.399742 -0.021692 0.469884 Mulliken charges: 1 1 C -0.416060 2 H 0.204028 3 H 0.209843 4 C -0.215161 5 H 0.224259 6 C -0.450263 7 H 0.225735 8 H 0.217624 9 C -0.450269 10 H 0.217633 11 H 0.225728 12 C -0.215176 13 H 0.224259 14 C -0.416053 15 H 0.209843 16 H 0.204030 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002189 4 C 0.009098 6 C -0.006903 9 C -0.006909 12 C 0.009083 14 C -0.002180 Electronic spatial extent (au): = 815.8863 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1280 Z= 0.0002 Tot= 0.1280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8401 YY= -36.5656 ZZ= -41.5245 XY= -0.0004 XZ= -2.1798 YZ= -0.0013 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1366 YY= 2.4112 ZZ= -2.5478 XY= -0.0004 XZ= -2.1798 YZ= -0.0013 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0038 YYY= -1.6791 ZZZ= 0.0009 XYY= 0.0000 XXY= -0.4882 XXZ= -0.0026 XZZ= 0.0028 YZZ= 1.2945 YYZ= 0.0012 XYZ= -0.7465 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.4901 YYYY= -147.2569 ZZZZ= -92.3628 XXXY= -0.0071 XXXZ= -35.2266 YYYX= -0.0002 YYYZ= -0.0033 ZZZX= -2.2400 ZZZY= -0.0022 XXYY= -156.3819 XXZZ= -180.4335 YYZZ= -42.6950 XXYZ= -0.0053 YYXZ= -1.9395 ZZXY= -0.0004 N-N= 2.164672877536D+02 E-N=-9.711216559727D+02 KE= 2.312815942220D+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 0.000012439 0.000004817 0.000038288 2 1 -0.000005030 -0.000001617 -0.000018234 3 1 -0.000006668 -0.000000762 -0.000009996 4 6 0.000013861 -0.000007834 -0.000008128 5 1 -0.000005669 0.000000597 -0.000005872 6 6 -0.000041371 0.000015767 -0.000017107 7 1 0.000007744 -0.000004754 0.000015030 8 1 -0.000001999 -0.000003383 0.000005526 9 6 0.000034454 0.000000448 0.000019054 10 1 0.000000362 0.000001022 -0.000005486 11 1 -0.000005591 0.000001150 -0.000016026 12 6 -0.000020817 0.000001485 0.000010612 13 1 0.000007913 -0.000002097 0.000000394 14 6 0.000003177 -0.000003195 -0.000024239 15 1 0.000004791 -0.000000555 0.000004449 16 1 0.000002406 -0.000001090 0.000011735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041371 RMS 0.000013248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020828 RMS 0.000006459 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 0.00635 0.00635 0.01699 0.01699 Eigenvalues --- 0.03195 0.03195 0.03195 0.03195 0.04113 Eigenvalues --- 0.04113 0.05437 0.05437 0.09234 0.09234 Eigenvalues --- 0.12776 0.12776 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21991 0.21991 Eigenvalues --- 0.22000 0.22000 0.27213 0.31363 0.31363 Eigenvalues --- 0.35369 0.35369 0.35441 0.35442 0.36521 Eigenvalues --- 0.36521 0.36632 0.36632 0.36800 0.36800 Eigenvalues --- 0.62835 0.62836 RFO step: Lambda=-5.75157172D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053966 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03105 0.00000 0.00000 -0.00001 -0.00001 2.03104 R2 2.02848 0.00000 0.00000 0.00001 0.00001 2.02849 R3 2.48765 0.00000 0.00000 0.00001 0.00001 2.48766 R4 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R5 2.85324 0.00000 0.00000 -0.00001 -0.00001 2.85323 R6 2.05080 -0.00001 0.00000 -0.00003 -0.00003 2.05077 R7 2.04965 0.00000 0.00000 0.00000 0.00000 2.04964 R8 2.93892 0.00002 0.00000 0.00008 0.00008 2.93900 R9 2.04963 0.00000 0.00000 0.00000 0.00000 2.04964 R10 2.05080 -0.00001 0.00000 -0.00004 -0.00004 2.05077 R11 2.85325 0.00000 0.00000 0.00001 0.00001 2.85326 R12 2.03275 0.00000 0.00000 0.00000 0.00000 2.03275 R13 2.48764 0.00001 0.00000 0.00002 0.00002 2.48766 R14 2.02849 0.00000 0.00000 0.00001 0.00001 2.02849 R15 2.03104 0.00000 0.00000 -0.00001 -0.00001 2.03104 A1 2.02954 0.00000 0.00000 0.00000 0.00000 2.02953 A2 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A3 2.12698 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08627 0.00000 0.00000 0.00000 0.00000 2.08628 A5 2.17169 -0.00001 0.00000 -0.00004 -0.00004 2.17165 A6 2.02519 0.00001 0.00000 0.00004 0.00004 2.02522 A7 1.91753 0.00000 0.00000 -0.00002 -0.00002 1.91751 A8 1.91019 0.00000 0.00000 0.00003 0.00003 1.91022 A9 1.96154 0.00000 0.00000 -0.00001 -0.00001 1.96153 A10 1.88397 0.00001 0.00000 0.00008 0.00008 1.88405 A11 1.89043 -0.00001 0.00000 -0.00013 -0.00013 1.89030 A12 1.89846 0.00000 0.00000 0.00004 0.00004 1.89850 A13 1.89848 0.00000 0.00000 0.00001 0.00001 1.89848 A14 1.89043 -0.00001 0.00000 -0.00012 -0.00012 1.89031 A15 1.96152 0.00000 0.00000 0.00002 0.00002 1.96153 A16 1.88401 0.00000 0.00000 0.00004 0.00004 1.88405 A17 1.91018 0.00000 0.00000 0.00004 0.00004 1.91022 A18 1.91751 0.00000 0.00000 0.00001 0.00001 1.91752 A19 2.02519 0.00001 0.00000 0.00005 0.00005 2.02523 A20 2.17164 0.00000 0.00000 0.00000 0.00000 2.17164 A21 2.08632 -0.00001 0.00000 -0.00005 -0.00005 2.08628 A22 2.12698 0.00000 0.00000 0.00002 0.00002 2.12700 A23 2.12667 0.00000 0.00000 -0.00001 -0.00001 2.12665 A24 2.02953 0.00000 0.00000 0.00000 0.00000 2.02953 D1 -3.13404 0.00002 0.00000 0.00059 0.00059 -3.13345 D2 0.01734 0.00001 0.00000 0.00041 0.00041 0.01774 D3 0.00418 -0.00001 0.00000 -0.00022 -0.00022 0.00396 D4 -3.12763 -0.00001 0.00000 -0.00041 -0.00041 -3.12804 D5 -2.26703 0.00000 0.00000 0.00001 0.00001 -2.26702 D6 -0.20132 0.00000 0.00000 0.00012 0.00012 -0.20119 D7 1.90997 0.00001 0.00000 0.00019 0.00019 1.91016 D8 0.88404 -0.00001 0.00000 -0.00017 -0.00017 0.88387 D9 2.94975 0.00000 0.00000 -0.00006 -0.00006 2.94969 D10 -1.22215 0.00000 0.00000 0.00001 0.00001 -1.22214 D11 -3.05363 0.00000 0.00000 -0.00081 -0.00081 -3.05444 D12 -1.01012 0.00000 0.00000 -0.00082 -0.00082 -1.01094 D13 1.11156 0.00000 0.00000 -0.00088 -0.00088 1.11069 D14 1.10783 0.00000 0.00000 -0.00069 -0.00069 1.10714 D15 -3.13184 0.00000 0.00000 -0.00071 -0.00071 -3.13255 D16 -1.01016 0.00000 0.00000 -0.00076 -0.00076 -1.01092 D17 -0.93563 0.00000 0.00000 -0.00074 -0.00074 -0.93637 D18 1.10789 0.00000 0.00000 -0.00076 -0.00076 1.10713 D19 -3.05362 0.00000 0.00000 -0.00081 -0.00081 -3.05443 D20 -1.22273 0.00000 0.00000 0.00020 0.00020 -1.22253 D21 1.90940 0.00001 0.00000 0.00029 0.00029 1.90969 D22 2.94917 0.00000 0.00000 0.00015 0.00015 2.94932 D23 -0.20188 0.00000 0.00000 0.00024 0.00024 -0.20164 D24 0.88343 0.00000 0.00000 0.00007 0.00007 0.88349 D25 -2.26763 0.00000 0.00000 0.00015 0.00015 -2.26747 D26 -3.12771 -0.00001 0.00000 -0.00020 -0.00020 -3.12791 D27 0.01747 0.00001 0.00000 0.00027 0.00027 0.01774 D28 0.00412 0.00000 0.00000 -0.00011 -0.00011 0.00400 D29 -3.13389 0.00001 0.00000 0.00036 0.00036 -3.13353 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.875776D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -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) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0846 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0852 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2838 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8488 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8671 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5347 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4285 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0346 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8662 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.4457 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3879 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.9434 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3138 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7738 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.7747 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3137 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3865 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9458 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.4453 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.8651 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.0346 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4256 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5376 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8671 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.849 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2836 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.5674 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.9932 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.2393 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -129.8911 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -11.5345 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 109.4332 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 50.6519 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 169.0084 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -70.0239 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -174.9603 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -57.8755 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 63.6878 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 63.474 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -179.4413 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -57.8779 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -53.6076 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 63.4772 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -174.9595 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -70.0573 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 109.4006 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 168.975 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -11.5671 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 50.6166 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -129.9255 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.2043 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 1.001 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.2358 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.5588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.727797 -0.366001 0.196878 2 1 0 -3.167040 0.571055 0.486969 3 1 0 -3.337852 -1.238880 0.331641 4 6 0 -1.510737 -0.438567 -0.299541 5 1 0 -1.110339 -1.395529 -0.584154 6 6 0 -0.597474 0.747367 -0.497580 7 1 0 -0.200177 0.742302 -1.507465 8 1 0 -1.162052 1.663960 -0.365205 9 6 0 0.597560 0.747437 0.497698 10 1 0 1.162145 1.664001 0.365208 11 1 0 0.200262 0.742455 1.507584 12 6 0 1.510817 -0.438529 0.299784 13 1 0 1.110621 -1.395384 0.585034 14 6 0 2.727631 -0.366043 -0.197232 15 1 0 3.337749 -1.238905 -0.331831 16 1 0 3.166679 0.570946 -0.487828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074784 0.000000 3 H 1.073427 1.824601 0.000000 4 C 1.316409 2.093149 2.092186 0.000000 5 H 2.070292 3.040522 2.413511 1.075686 0.000000 6 C 2.502026 2.757371 3.484603 1.509870 2.205114 7 H 3.243761 3.579018 4.141545 2.138013 2.500244 8 H 2.624545 2.437338 3.694074 2.132255 3.067749 9 C 3.519693 3.768745 4.411405 2.546981 2.946121 10 H 4.391001 4.466677 5.355167 3.465109 3.927620 11 H 3.394135 3.522748 4.222177 2.754638 3.265581 12 C 4.240483 4.789222 4.914384 3.080419 2.927056 13 H 3.992962 4.709021 4.458432 2.927369 2.509913 14 C 5.469645 6.007781 6.150743 4.240223 3.992438 15 H 6.150800 6.801373 6.708490 4.914204 4.457991 16 H 6.007623 6.408293 6.801171 4.788819 4.708416 6 7 8 9 10 6 C 0.000000 7 H 1.085237 0.000000 8 H 1.084626 1.754826 0.000000 9 C 1.555212 2.158029 2.163527 0.000000 10 H 2.163534 2.492460 2.436267 1.084619 0.000000 11 H 2.158029 3.041525 2.492471 1.085237 1.754847 12 C 2.546965 2.754635 3.465097 1.509875 2.132249 13 H 2.946358 3.265952 3.927796 2.205117 3.067705 14 C 3.519405 3.393700 4.390759 2.501993 2.624531 15 H 4.411205 4.221874 5.354993 3.484582 3.694046 16 H 3.768298 3.522037 4.466277 2.757314 2.437334 11 12 13 14 15 11 H 0.000000 12 C 2.138003 0.000000 13 H 2.500042 1.075684 0.000000 14 C 3.243880 1.316402 2.070315 0.000000 15 H 4.141625 2.092181 2.413551 1.073429 0.000000 16 H 3.579206 2.093144 3.040536 1.074783 1.824599 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 -2.727797 -0.366001 0.196878 2 1 0 -3.167040 0.571055 0.486969 3 1 0 -3.337852 -1.238880 0.331641 4 6 0 -1.510737 -0.438567 -0.299541 5 1 0 -1.110339 -1.395529 -0.584154 6 6 0 -0.597474 0.747367 -0.497580 7 1 0 -0.200177 0.742302 -1.507465 8 1 0 -1.162052 1.663960 -0.365205 9 6 0 0.597560 0.747437 0.497698 10 1 0 1.162145 1.664001 0.365208 11 1 0 0.200262 0.742455 1.507584 12 6 0 1.510817 -0.438529 0.299784 13 1 0 1.110621 -1.395384 0.585034 14 6 0 2.727631 -0.366043 -0.197232 15 1 0 3.337749 -1.238905 -0.331831 16 1 0 3.166679 0.570946 -0.487828 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9393349 1.6561826 1.5526214 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|DD611|02-Dec-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.727 797,-0.366001,0.196878|H,-3.16704,0.571055,0.486969|H,-3.337852,-1.238 88,0.331641|C,-1.510737,-0.438567,-0.299541|H,-1.110339,-1.395529,-0.5 84154|C,-0.597474,0.747367,-0.49758|H,-0.200177,0.742302,-1.507465|H,- 1.162052,1.66396,-0.365205|C,0.59756,0.747437,0.497698|H,1.162145,1.66 4001,0.365208|H,0.200262,0.742455,1.507584|C,1.510817,-0.438529,0.2997 84|H,1.110621,-1.395384,0.585034|C,2.727631,-0.366043,-0.197232|H,3.33 7749,-1.238905,-0.331831|H,3.166679,0.570946,-0.487828||Version=EM64W- G09RevD.01|State=1-A|HF=-231.6915303|RMSD=4.746e-009|RMSF=1.325e-005|D ipole=0.0000548,0.0503576,0.0000751|Quadrupole=0.1015696,1.7926463,-1. 8942159,-0.0003108,-1.6206622,-0.0009905|PG=C01 [X(C6H10)]||@ "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 10:27:03 2013.