Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5104. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Day 1 calc\GAUCHE5GO4.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 -2.03851 -0.99248 0.23373 H -1.405 -1.35027 1.02203 H -2.89602 -1.59784 0.00923 C -1.79849 0.12004 -0.4283 H -2.48401 0.4163 -1.20407 C -0.65584 1.09072 -0.20637 H -0.2545 1.3847 -1.17134 H -1.06667 1.99111 0.24576 C 0.50692 0.57354 0.67099 H 0.11071 0.17917 1.60136 H 1.14762 1.4103 0.9268 C 1.32474 -0.48023 -0.03817 H 0.78555 -1.34907 -0.36883 C 2.61471 -0.3799 -0.28048 H 3.18714 0.47549 0.02915 H 3.15399 -1.15007 -0.79851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3167 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5156 estimate D2E/DX2 ! ! R6 R(6,7) 1.0857 estimate D2E/DX2 ! ! R7 R(6,8) 1.0881 estimate D2E/DX2 ! ! R8 R(6,9) 1.5457 estimate D2E/DX2 ! ! R9 R(9,10) 1.0854 estimate D2E/DX2 ! ! R10 R(9,11) 1.0845 estimate D2E/DX2 ! ! R11 R(9,12) 1.5107 estimate D2E/DX2 ! ! R12 R(12,13) 1.0747 estimate D2E/DX2 ! ! R13 R(12,14) 1.3164 estimate D2E/DX2 ! ! R14 R(14,15) 1.0748 estimate D2E/DX2 ! ! R15 R(14,16) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9361 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9324 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1313 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.5973 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.2261 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1575 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.7823 estimate D2E/DX2 ! ! A8 A(4,6,8) 107.8282 estimate D2E/DX2 ! ! A9 A(4,6,9) 115.8463 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.549 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.4826 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9686 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4814 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.6721 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.9733 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.0862 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.2763 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.2147 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.8979 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.3155 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7778 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.9739 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.7658 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.2603 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.7052 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -1.3929 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.1368 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.449 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.665 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -108.1585 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 14.1984 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -44.959 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 70.2174 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -167.4257 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -51.5334 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -168.1819 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 71.0904 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -174.1585 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 69.1931 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -51.5346 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 70.2177 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -46.4308 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -167.1584 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -57.7642 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 121.1529 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 64.4067 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -116.6761 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -178.1766 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 0.7405 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.773 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.286 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.6507 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.4083 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 -2.038508 -0.992484 0.233726 2 1 0 -1.405003 -1.350271 1.022030 3 1 0 -2.896015 -1.597842 0.009232 4 6 0 -1.798485 0.120044 -0.428299 5 1 0 -2.484011 0.416304 -1.204067 6 6 0 -0.655844 1.090718 -0.206366 7 1 0 -0.254501 1.384701 -1.171338 8 1 0 -1.066674 1.991107 0.245758 9 6 0 0.506921 0.573541 0.670989 10 1 0 0.110711 0.179173 1.601360 11 1 0 1.147622 1.410296 0.926799 12 6 0 1.324736 -0.480226 -0.038168 13 1 0 0.785554 -1.349065 -0.368826 14 6 0 2.614711 -0.379897 -0.280481 15 1 0 3.187141 0.475488 0.029154 16 1 0 3.153992 -1.150069 -0.798509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.073394 1.819387 0.000000 4 C 1.316665 2.102405 2.084979 0.000000 5 H 2.061651 3.039828 2.387179 1.076816 0.000000 6 C 2.538734 2.833483 3.506166 1.515616 2.189163 7 H 3.287536 3.689795 4.155346 2.129636 2.430963 8 H 3.137901 3.447009 4.035218 2.119145 2.567263 9 C 3.020404 2.734911 4.090575 2.594030 3.533586 10 H 2.803987 2.229846 3.838366 2.787121 3.828738 11 H 4.050324 3.761076 5.122677 3.490070 4.326357 12 C 3.412879 3.054910 4.366469 3.204222 4.082847 13 H 2.909561 2.594807 3.709281 2.973058 3.808439 14 C 4.721453 4.335466 5.651144 4.443882 5.242510 15 H 5.431777 5.040534 6.426810 5.019170 5.803990 16 H 5.296451 4.913133 6.120092 5.126136 5.865584 6 7 8 9 10 6 C 0.000000 7 H 1.085667 0.000000 8 H 1.088071 1.742273 0.000000 9 C 1.545719 2.152188 2.160212 0.000000 10 H 2.164808 3.045412 2.550882 1.085403 0.000000 11 H 2.153760 2.523645 2.388360 1.084479 1.745245 12 C 2.533545 2.693699 3.450644 1.510679 2.143995 13 H 2.838408 3.033021 3.868490 2.203467 2.583129 14 C 3.586744 3.484223 4.410350 2.501423 3.181808 15 H 3.899040 3.756694 4.520947 2.757743 3.467572 16 H 4.459441 4.264022 5.363907 3.483854 4.097294 11 12 13 14 15 11 H 0.000000 12 C 2.129931 0.000000 13 H 3.069823 1.074678 0.000000 14 C 2.610492 1.316365 2.071933 0.000000 15 H 2.416458 2.094391 3.042203 1.074818 0.000000 16 H 3.682075 2.091168 2.415311 1.073472 1.824434 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 -2.038508 -0.992484 0.233726 2 1 0 -1.405003 -1.350271 1.022030 3 1 0 -2.896015 -1.597842 0.009232 4 6 0 -1.798485 0.120044 -0.428299 5 1 0 -2.484011 0.416304 -1.204067 6 6 0 -0.655844 1.090718 -0.206366 7 1 0 -0.254501 1.384701 -1.171338 8 1 0 -1.066674 1.991107 0.245758 9 6 0 0.506921 0.573541 0.670989 10 1 0 0.110711 0.179173 1.601360 11 1 0 1.147622 1.410296 0.926799 12 6 0 1.324736 -0.480226 -0.038168 13 1 0 0.785554 -1.349065 -0.368826 14 6 0 2.614711 -0.379897 -0.280481 15 1 0 3.187141 0.475488 0.029154 16 1 0 3.153992 -1.150069 -0.798509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3706076 1.9584351 1.7380071 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 219.2071360944 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723231. 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) = -231.689615757 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17557 -11.17040 -11.16843 -11.16730 -11.15739 Alpha occ. eigenvalues -- -11.15442 -1.10016 -1.04827 -0.97539 -0.87753 Alpha occ. eigenvalues -- -0.76370 -0.73676 -0.66512 -0.62567 -0.60942 Alpha occ. eigenvalues -- -0.59613 -0.55348 -0.52493 -0.50018 -0.47582 Alpha occ. eigenvalues -- -0.46445 -0.36535 -0.35641 Alpha virt. eigenvalues -- 0.18846 0.19532 0.27460 0.29110 0.30967 Alpha virt. eigenvalues -- 0.32086 0.33599 0.35590 0.37047 0.38340 Alpha virt. eigenvalues -- 0.38584 0.40856 0.41997 0.51302 0.51741 Alpha virt. eigenvalues -- 0.59879 0.62282 0.84389 0.91482 0.93318 Alpha virt. eigenvalues -- 0.96475 0.98612 1.01177 1.03129 1.05965 Alpha virt. eigenvalues -- 1.07263 1.10382 1.11515 1.12184 1.13777 Alpha virt. eigenvalues -- 1.18131 1.20420 1.30080 1.33296 1.33920 Alpha virt. eigenvalues -- 1.37844 1.39152 1.39463 1.40808 1.43768 Alpha virt. eigenvalues -- 1.45595 1.47222 1.59950 1.64425 1.66546 Alpha virt. eigenvalues -- 1.73582 1.75848 1.99737 2.06050 2.29490 Alpha virt. eigenvalues -- 2.54708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213208 0.398278 0.397769 0.543313 -0.045094 -0.069930 2 H 0.398278 0.465369 -0.022114 -0.051211 0.002263 -0.002592 3 H 0.397769 -0.022114 0.463659 -0.051109 -0.002687 0.002439 4 C 0.543313 -0.051211 -0.051109 5.257836 0.403747 0.264580 5 H -0.045094 0.002263 -0.002687 0.403747 0.460174 -0.040842 6 C -0.069930 -0.002592 0.002439 0.264580 -0.040842 5.452450 7 H 0.001861 0.000039 -0.000046 -0.047589 -0.001425 0.381809 8 H -0.000076 0.000066 -0.000059 -0.049785 0.000126 0.384879 9 C -0.004267 -0.000063 0.000041 -0.071680 0.002176 0.254584 10 H 0.000829 0.001449 -0.000023 -0.002216 0.000005 -0.046595 11 H -0.000040 0.000021 0.000000 0.003142 -0.000028 -0.039841 12 C -0.000783 -0.000088 -0.000007 0.001991 -0.000077 -0.092488 13 H 0.001913 0.000120 0.000034 0.002486 -0.000002 -0.001413 14 C 0.000082 0.000026 0.000000 0.000150 0.000000 0.000544 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000034 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000076 7 8 9 10 11 12 1 C 0.001861 -0.000076 -0.004267 0.000829 -0.000040 -0.000783 2 H 0.000039 0.000066 -0.000063 0.001449 0.000021 -0.000088 3 H -0.000046 -0.000059 0.000041 -0.000023 0.000000 -0.000007 4 C -0.047589 -0.049785 -0.071680 -0.002216 0.003142 0.001991 5 H -0.001425 0.000126 0.002176 0.000005 -0.000028 -0.000077 6 C 0.381809 0.384879 0.254584 -0.046595 -0.039841 -0.092488 7 H 0.505605 -0.026779 -0.042944 0.003361 -0.000656 -0.001035 8 H -0.026779 0.502879 -0.039095 -0.000845 -0.002524 0.003913 9 C -0.042944 -0.039095 5.435331 0.384667 0.396047 0.270655 10 H 0.003361 -0.000845 0.384667 0.507665 -0.023893 -0.047948 11 H -0.000656 -0.002524 0.396047 -0.023893 0.491215 -0.051091 12 C -0.001035 0.003913 0.270655 -0.047948 -0.051091 5.292479 13 H 0.000056 0.000018 -0.037761 -0.000477 0.002105 0.396220 14 C 0.000798 -0.000017 -0.080309 0.000436 0.001764 0.543247 15 H 0.000054 -0.000002 -0.001778 0.000082 0.002424 -0.054724 16 H -0.000012 0.000001 0.002684 -0.000063 0.000067 -0.051676 13 14 15 16 1 C 0.001913 0.000082 0.000000 0.000000 2 H 0.000120 0.000026 0.000000 0.000000 3 H 0.000034 0.000000 0.000000 0.000000 4 C 0.002486 0.000150 -0.000001 0.000001 5 H -0.000002 0.000000 0.000000 0.000000 6 C -0.001413 0.000544 0.000034 -0.000076 7 H 0.000056 0.000798 0.000054 -0.000012 8 H 0.000018 -0.000017 -0.000002 0.000001 9 C -0.037761 -0.080309 -0.001778 0.002684 10 H -0.000477 0.000436 0.000082 -0.000063 11 H 0.002105 0.001764 0.002424 0.000067 12 C 0.396220 0.543247 -0.054724 -0.051676 13 H 0.440918 -0.039350 0.002184 -0.001927 14 C -0.039350 5.197639 0.399622 0.396615 15 H 0.002184 0.399622 0.472489 -0.021928 16 H -0.001927 0.396615 -0.021928 0.467614 Mulliken charges: 1 1 C -0.437064 2 H 0.208438 3 H 0.212103 4 C -0.203655 5 H 0.221662 6 C -0.447542 7 H 0.226905 8 H 0.227299 9 C -0.468287 10 H 0.223565 11 H 0.221290 12 C -0.208589 13 H 0.234876 14 C -0.421247 15 H 0.201545 16 H 0.208699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016523 4 C 0.018007 6 C 0.006663 9 C -0.023431 12 C 0.026287 14 C -0.011003 Electronic spatial extent (au): = 750.6259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2280 Y= 0.3784 Z= -0.0428 Tot= 0.4439 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7193 YY= -37.6415 ZZ= -40.0121 XY= 0.8780 XZ= 0.6984 YZ= 0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0717 YY= 1.1495 ZZ= -1.2212 XY= 0.8780 XZ= 0.6984 YZ= 0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4472 YYY= 0.5166 ZZZ= 0.6890 XYY= -1.0257 XXY= -1.1172 XXZ= -6.7554 XZZ= -2.3350 YZZ= 0.7193 YYZ= 0.3014 XYZ= 4.2545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -717.1042 YYYY= -195.5288 ZZZZ= -100.8866 XXXY= 13.6630 XXXZ= 6.6377 YYYX= 2.3369 YYYZ= 2.2241 ZZZX= 2.7055 ZZZY= -2.5392 XXYY= -146.2738 XXZZ= -145.7550 YYZZ= -49.1458 XXYZ= 6.1526 YYXZ= -3.9346 ZZXY= -1.4524 N-N= 2.192071360944D+02 E-N=-9.766020318718D+02 KE= 2.312731232858D+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 0.000000421 -0.000003860 0.000001159 2 1 -0.000000412 -0.000000484 -0.000000387 3 1 -0.000000640 0.000000049 0.000000838 4 6 0.000002360 0.000000417 -0.000002850 5 1 0.000000087 0.000000759 -0.000000065 6 6 -0.000000445 0.000000642 0.000000617 7 1 0.000000152 -0.000000334 0.000000675 8 1 0.000001280 0.000001168 0.000000350 9 6 0.000000502 -0.000002718 0.000006569 10 1 -0.000001250 0.000003228 0.000000845 11 1 -0.000001298 0.000000053 0.000000123 12 6 -0.000004391 0.000005628 -0.000012846 13 1 -0.000000042 -0.000003416 0.000005345 14 6 0.000000780 0.000003598 -0.000008779 15 1 0.000001167 -0.000002304 0.000004103 16 1 0.000001732 -0.000002426 0.000004305 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012846 RMS 0.000003228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006713 RMS 0.000002002 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00559 0.00625 0.01662 0.01698 Eigenvalues --- 0.03191 0.03191 0.03195 0.03195 0.03696 Eigenvalues --- 0.04105 0.05281 0.05404 0.09218 0.09835 Eigenvalues --- 0.12757 0.13153 0.15997 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21946 0.22000 Eigenvalues --- 0.22001 0.22008 0.28018 0.30793 0.31282 Eigenvalues --- 0.35037 0.35318 0.35349 0.35458 0.36382 Eigenvalues --- 0.36628 0.36645 0.36795 0.36804 0.36886 Eigenvalues --- 0.62770 0.62846 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026073 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02718 0.00000 0.00000 0.00000 0.00000 2.02718 R2 2.02842 0.00000 0.00000 0.00000 0.00000 2.02842 R3 2.48814 0.00000 0.00000 0.00001 0.00001 2.48814 R4 2.03489 0.00000 0.00000 0.00000 0.00000 2.03489 R5 2.86410 0.00000 0.00000 0.00000 0.00000 2.86410 R6 2.05161 0.00000 0.00000 0.00000 0.00000 2.05161 R7 2.05616 0.00000 0.00000 0.00000 0.00000 2.05616 R8 2.92099 0.00000 0.00000 -0.00001 -0.00001 2.92097 R9 2.05111 0.00000 0.00000 0.00000 0.00000 2.05111 R10 2.04937 0.00000 0.00000 0.00000 0.00000 2.04937 R11 2.85477 0.00000 0.00000 0.00001 0.00001 2.85478 R12 2.03085 0.00000 0.00000 0.00000 0.00000 2.03085 R13 2.48757 0.00000 0.00000 0.00001 0.00001 2.48758 R14 2.03111 0.00000 0.00000 0.00000 0.00000 2.03111 R15 2.02857 0.00000 0.00000 0.00000 0.00000 2.02857 A1 2.02347 0.00000 0.00000 0.00000 0.00000 2.02346 A2 2.14558 0.00000 0.00000 0.00000 0.00000 2.14558 A3 2.11414 0.00000 0.00000 0.00000 0.00000 2.11414 A4 2.06991 0.00000 0.00000 0.00000 0.00000 2.06992 A5 2.22051 0.00000 0.00000 0.00001 0.00001 2.22052 A6 1.99242 0.00000 0.00000 -0.00001 -0.00001 1.99242 A7 1.89861 0.00000 0.00000 -0.00001 -0.00001 1.89860 A8 1.88196 0.00000 0.00000 0.00003 0.00003 1.88199 A9 2.02190 0.00000 0.00000 -0.00001 -0.00001 2.02189 A10 1.85963 0.00000 0.00000 0.00000 0.00000 1.85963 A11 1.89338 0.00000 0.00000 -0.00001 -0.00001 1.89337 A12 1.90186 0.00000 0.00000 0.00000 0.00000 1.90186 A13 1.91081 0.00000 0.00000 -0.00001 -0.00001 1.91080 A14 1.89669 0.00000 0.00000 0.00000 0.00000 1.89668 A15 1.95430 -0.00001 0.00000 -0.00003 -0.00003 1.95428 A16 1.86901 0.00000 0.00000 -0.00001 -0.00001 1.86900 A17 1.92469 0.00000 0.00000 0.00003 0.00003 1.92471 A18 1.90616 0.00000 0.00000 0.00002 0.00002 1.90617 A19 2.02280 0.00000 0.00000 -0.00001 -0.00001 2.02279 A20 2.16972 0.00000 0.00000 0.00001 0.00001 2.16973 A21 2.09052 0.00000 0.00000 0.00000 0.00000 2.09052 A22 2.12885 0.00000 0.00000 0.00000 0.00000 2.12885 A23 2.12521 0.00000 0.00000 0.00000 0.00000 2.12522 A24 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 D1 -3.13645 0.00000 0.00000 0.00000 0.00000 -3.13645 D2 -0.02431 0.00000 0.00000 -0.00001 -0.00001 -0.02432 D3 0.00239 0.00000 0.00000 -0.00002 -0.00002 0.00236 D4 3.11452 0.00000 0.00000 -0.00003 -0.00003 3.11450 D5 2.38525 0.00000 0.00000 -0.00009 -0.00009 2.38516 D6 -1.88772 0.00000 0.00000 -0.00008 -0.00008 -1.88781 D7 0.24781 0.00000 0.00000 -0.00007 -0.00007 0.24774 D8 -0.78468 0.00000 0.00000 -0.00010 -0.00010 -0.78478 D9 1.22552 0.00000 0.00000 -0.00009 -0.00009 1.22544 D10 -2.92213 0.00000 0.00000 -0.00007 -0.00007 -2.92220 D11 -0.89943 0.00000 0.00000 -0.00031 -0.00031 -0.89974 D12 -2.93533 0.00000 0.00000 -0.00030 -0.00030 -2.93562 D13 1.24076 0.00000 0.00000 -0.00030 -0.00030 1.24046 D14 -3.03964 0.00000 0.00000 -0.00028 -0.00028 -3.03992 D15 1.20765 0.00000 0.00000 -0.00027 -0.00027 1.20738 D16 -0.89945 0.00000 0.00000 -0.00027 -0.00027 -0.89972 D17 1.22553 0.00000 0.00000 -0.00028 -0.00028 1.22525 D18 -0.81037 0.00000 0.00000 -0.00026 -0.00026 -0.81063 D19 -2.91747 0.00000 0.00000 -0.00027 -0.00027 -2.91773 D20 -1.00818 0.00000 0.00000 -0.00015 -0.00015 -1.00833 D21 2.11452 0.00000 0.00000 0.00010 0.00010 2.11462 D22 1.12411 0.00000 0.00000 -0.00016 -0.00016 1.12395 D23 -2.03638 0.00000 0.00000 0.00009 0.00009 -2.03629 D24 -3.10977 0.00000 0.00000 -0.00014 -0.00014 -3.10991 D25 0.01292 0.00000 0.00000 0.00011 0.00011 0.01304 D26 0.01349 0.00000 0.00000 0.00000 0.00000 0.01349 D27 -3.12913 -0.00001 0.00000 -0.00027 -0.00027 -3.12940 D28 3.13550 0.00001 0.00000 0.00026 0.00026 3.13576 D29 -0.00713 0.00000 0.00000 -0.00001 -0.00001 -0.00713 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-3.949179D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0727 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3167 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5156 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0857 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0881 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5457 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0854 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0845 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5107 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0747 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9361 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9324 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1313 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.5973 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.2261 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1575 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.7823 -DE/DX = 0.0 ! ! A8 A(4,6,8) 107.8282 -DE/DX = 0.0 ! ! A9 A(4,6,9) 115.8463 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.549 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.4826 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.9686 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4814 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6721 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9733 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.0862 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.2763 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2147 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.8979 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.3155 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7778 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9739 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7658 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2603 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.7052 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -1.3929 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1368 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 178.449 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.665 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -108.1585 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 14.1984 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -44.959 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 70.2174 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -167.4257 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -51.5334 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -168.1819 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 71.0904 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -174.1585 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 69.1931 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -51.5346 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 70.2177 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -46.4308 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -167.1584 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -57.7642 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 121.1529 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 64.4067 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -116.6761 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -178.1766 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 0.7405 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.773 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.286 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.6507 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.4083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.038508 -0.992484 0.233726 2 1 0 -1.405003 -1.350271 1.022030 3 1 0 -2.896015 -1.597842 0.009232 4 6 0 -1.798485 0.120044 -0.428299 5 1 0 -2.484011 0.416304 -1.204067 6 6 0 -0.655844 1.090718 -0.206366 7 1 0 -0.254501 1.384701 -1.171338 8 1 0 -1.066674 1.991107 0.245758 9 6 0 0.506921 0.573541 0.670989 10 1 0 0.110711 0.179173 1.601360 11 1 0 1.147622 1.410296 0.926799 12 6 0 1.324736 -0.480226 -0.038168 13 1 0 0.785554 -1.349065 -0.368826 14 6 0 2.614711 -0.379897 -0.280481 15 1 0 3.187141 0.475488 0.029154 16 1 0 3.153992 -1.150069 -0.798509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072736 0.000000 3 H 1.073394 1.819387 0.000000 4 C 1.316665 2.102405 2.084979 0.000000 5 H 2.061651 3.039828 2.387179 1.076816 0.000000 6 C 2.538734 2.833483 3.506166 1.515616 2.189163 7 H 3.287536 3.689795 4.155346 2.129636 2.430963 8 H 3.137901 3.447009 4.035218 2.119145 2.567263 9 C 3.020404 2.734911 4.090575 2.594030 3.533586 10 H 2.803987 2.229846 3.838366 2.787121 3.828738 11 H 4.050324 3.761076 5.122677 3.490070 4.326357 12 C 3.412879 3.054910 4.366469 3.204222 4.082847 13 H 2.909561 2.594807 3.709281 2.973058 3.808439 14 C 4.721453 4.335466 5.651144 4.443882 5.242510 15 H 5.431777 5.040534 6.426810 5.019170 5.803990 16 H 5.296451 4.913133 6.120092 5.126136 5.865584 6 7 8 9 10 6 C 0.000000 7 H 1.085667 0.000000 8 H 1.088071 1.742273 0.000000 9 C 1.545719 2.152188 2.160212 0.000000 10 H 2.164808 3.045412 2.550882 1.085403 0.000000 11 H 2.153760 2.523645 2.388360 1.084479 1.745245 12 C 2.533545 2.693699 3.450644 1.510679 2.143995 13 H 2.838408 3.033021 3.868490 2.203467 2.583129 14 C 3.586744 3.484223 4.410350 2.501423 3.181808 15 H 3.899040 3.756694 4.520947 2.757743 3.467572 16 H 4.459441 4.264022 5.363907 3.483854 4.097294 11 12 13 14 15 11 H 0.000000 12 C 2.129931 0.000000 13 H 3.069823 1.074678 0.000000 14 C 2.610492 1.316365 2.071933 0.000000 15 H 2.416458 2.094391 3.042203 1.074818 0.000000 16 H 3.682075 2.091168 2.415311 1.073472 1.824434 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 -2.038508 -0.992484 0.233726 2 1 0 -1.405003 -1.350271 1.022030 3 1 0 -2.896015 -1.597842 0.009232 4 6 0 -1.798485 0.120044 -0.428299 5 1 0 -2.484011 0.416304 -1.204067 6 6 0 -0.655844 1.090718 -0.206366 7 1 0 -0.254501 1.384701 -1.171338 8 1 0 -1.066674 1.991107 0.245758 9 6 0 0.506921 0.573541 0.670989 10 1 0 0.110711 0.179173 1.601360 11 1 0 1.147622 1.410296 0.926799 12 6 0 1.324736 -0.480226 -0.038168 13 1 0 0.785554 -1.349065 -0.368826 14 6 0 2.614711 -0.379897 -0.280481 15 1 0 3.187141 0.475488 0.029154 16 1 0 3.153992 -1.150069 -0.798509 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3706076 1.9584351 1.7380071 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AS11511|28-Nov-201 3|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-2.0 38508,-0.992484,0.233726|H,-1.405003,-1.350271,1.02203|H,-2.896015,-1. 597842,0.009232|C,-1.798485,0.120044,-0.428299|H,-2.484011,0.416304,-1 .204067|C,-0.655844,1.090718,-0.206366|H,-0.254501,1.384701,-1.171338| H,-1.066674,1.991107,0.245758|C,0.506921,0.573541,0.670989|H,0.110711, 0.179173,1.60136|H,1.147622,1.410296,0.926799|C,1.324736,-0.480226,-0. 038168|H,0.785554,-1.349065,-0.368826|C,2.614711,-0.379897,-0.280481|H ,3.187141,0.475488,0.029154|H,3.153992,-1.150069,-0.798509||Version=EM 64W-G09RevD.01|State=1-A|HF=-231.6896158|RMSD=3.729e-009|RMSF=3.228e-0 06|Dipole=-0.0897121,0.1488747,-0.0168313|Quadrupole=0.0533114,0.85460 44,-0.9079158,0.6527717,0.519238,0.001088|PG=C01 [X(C6H10)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 15:45:27 2013.