Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5948. 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 21-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk Default route: MaxDisk=10GB --------------------------------------------- # opt=noeigen freq hf/3-21g geom=connectivity --------------------------------------------- 1/11=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; 1/11=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; 1/11=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; ------------- OptFreq of TS ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.51899 0.0768 -0.27779 H -1.61495 0.10937 -1.35038 C -0.7307 -1.08966 0.26231 H -1.20666 -2.01775 -0.04289 H -0.72596 -1.06617 1.34694 C -2.0664 1.02283 0.45485 H -1.98736 1.02787 1.52689 H -2.6136 1.83445 0.01453 C 1.51901 0.07646 0.27779 H 1.61497 0.10901 1.35038 C 0.73046 -1.08982 -0.26232 H 1.20622 -2.01802 0.04288 H 0.72573 -1.06633 -1.34694 C 2.06662 1.02238 -0.45485 H 1.98758 1.02744 -1.52688 H 2.61401 1.83388 -0.01452 Add virtual bond connecting atoms C11 and C3 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,11) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.5079 estimate D2E/DX2 ! ! R11 R(9,14) 1.3158 estimate D2E/DX2 ! ! R12 R(11,12) 1.0868 estimate D2E/DX2 ! ! R13 R(11,13) 1.0849 estimate D2E/DX2 ! ! R14 R(14,15) 1.075 estimate D2E/DX2 ! ! R15 R(14,16) 1.0733 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2485 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7052 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3343 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0987 estimate D2E/DX2 ! ! A6 A(1,3,11) 111.7812 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,11) 108.4944 estimate D2E/DX2 ! ! A9 A(5,3,11) 109.4957 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8254 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3 estimate D2E/DX2 ! ! A13 A(10,9,11) 115.2485 estimate D2E/DX2 ! ! A14 A(10,9,14) 119.7052 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0448 estimate D2E/DX2 ! ! A16 A(3,11,9) 111.7812 estimate D2E/DX2 ! ! A17 A(3,11,12) 108.4944 estimate D2E/DX2 ! ! A18 A(3,11,13) 109.4957 estimate D2E/DX2 ! ! A19 A(9,11,12) 109.3343 estimate D2E/DX2 ! ! A20 A(9,11,13) 110.0987 estimate D2E/DX2 ! ! A21 A(12,11,13) 107.5275 estimate D2E/DX2 ! ! A22 A(9,14,15) 121.8742 estimate D2E/DX2 ! ! A23 A(9,14,16) 121.8254 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -59.4348 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -177.3556 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 60.7121 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 121.0146 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 3.0938 estimate D2E/DX2 ! ! D6 D(6,1,3,11) -118.8385 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -179.633 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.1322 estimate D2E/DX2 ! ! D9 D(3,1,6,7) -0.101 estimate D2E/DX2 ! ! D10 D(3,1,6,8) 179.6642 estimate D2E/DX2 ! ! D11 D(1,3,11,9) 67.1885 estimate D2E/DX2 ! ! D12 D(1,3,11,12) -172.1739 estimate D2E/DX2 ! ! D13 D(1,3,11,13) -55.0898 estimate D2E/DX2 ! ! D14 D(4,3,11,9) -172.1739 estimate D2E/DX2 ! ! D15 D(4,3,11,12) -51.5364 estimate D2E/DX2 ! ! D16 D(4,3,11,13) 65.5478 estimate D2E/DX2 ! ! D17 D(5,3,11,9) -55.0898 estimate D2E/DX2 ! ! D18 D(5,3,11,12) 65.5478 estimate D2E/DX2 ! ! D19 D(5,3,11,13) -177.3681 estimate D2E/DX2 ! ! D20 D(10,9,11,3) 60.7121 estimate D2E/DX2 ! ! D21 D(10,9,11,12) -59.4348 estimate D2E/DX2 ! ! D22 D(10,9,11,13) -177.3556 estimate D2E/DX2 ! ! D23 D(14,9,11,3) -118.8385 estimate D2E/DX2 ! ! D24 D(14,9,11,12) 121.0146 estimate D2E/DX2 ! ! D25 D(14,9,11,13) 3.0938 estimate D2E/DX2 ! ! D26 D(10,9,14,15) -179.633 estimate D2E/DX2 ! ! D27 D(10,9,14,16) 0.1322 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -0.101 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 179.6642 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 -1.518993 0.076798 -0.277793 2 1 0 -1.614949 0.109367 -1.350377 3 6 0 -0.730700 -1.089657 0.262312 4 1 0 -1.206663 -2.017751 -0.042886 5 1 0 -0.725961 -1.066174 1.346935 6 6 0 -2.066401 1.022832 0.454851 7 1 0 -1.987355 1.027866 1.526888 8 1 0 -2.613604 1.834452 0.014527 9 6 0 1.519010 0.076464 0.277793 10 1 0 1.614973 0.109007 1.350377 11 6 0 0.730461 -1.089816 -0.262318 12 1 0 1.206220 -2.018016 0.042875 13 1 0 0.725727 -1.066326 -1.346940 14 6 0 2.066625 1.022381 -0.454846 15 1 0 1.987581 1.027438 -1.526883 16 1 0 2.614006 1.833879 -0.014518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195523 0.000000 4 H 2.130697 2.529993 1.086759 0.000000 5 H 2.138931 3.073709 1.084887 1.751621 0.000000 6 C 1.315827 2.072939 2.506746 3.198755 2.637525 7 H 2.093028 3.043186 2.768075 3.514179 2.451225 8 H 2.091165 2.415821 3.486709 4.101494 3.708388 9 C 3.088388 3.531815 2.534023 3.452226 2.736527 10 H 3.531815 4.210281 2.850063 3.798145 2.619357 11 C 2.534023 2.850063 1.552491 2.159089 2.170580 12 H 3.452226 3.798145 2.159088 2.414407 2.517915 13 H 2.736527 2.619357 2.170580 2.517915 3.060124 14 C 3.712429 3.897378 3.577715 4.486260 3.925176 15 H 3.841875 3.721858 3.882314 4.656030 4.472733 16 H 4.498704 4.758416 4.450928 5.425253 4.628093 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712429 3.841875 4.498704 0.000000 10 H 3.897378 3.721858 4.758416 1.077360 0.000000 11 C 3.577715 3.882314 4.450928 1.507892 2.195523 12 H 4.486260 4.656030 5.425253 2.130697 2.529993 13 H 3.925176 4.472733 4.628093 2.138931 3.073709 14 C 4.231956 4.512433 4.773292 1.315827 2.072939 15 H 4.512433 5.012547 4.919158 2.093028 3.043185 16 H 4.773292 4.919158 5.227691 2.091165 2.415821 11 12 13 14 15 11 C 0.000000 12 H 1.086759 0.000000 13 H 1.084887 1.751621 0.000000 14 C 2.506746 3.198755 2.637525 0.000000 15 H 2.768075 3.514179 2.451225 1.074958 0.000000 16 H 3.486709 4.101494 3.708388 1.073334 1.824830 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 -0.267335 1.520877 -0.079071 2 1 0 -1.339234 1.624213 -0.111627 3 6 0 0.267335 0.728759 1.087296 4 1 0 -0.034579 1.206708 2.015443 5 1 0 1.351900 0.716559 1.063810 6 6 0 0.469056 2.063334 -1.025046 7 1 0 1.540523 1.976916 -1.030092 8 1 0 0.032506 2.613644 -1.836606 9 6 0 0.267335 -1.520877 -0.079071 10 1 0 1.339234 -1.624213 -0.111627 11 6 0 -0.267335 -0.728759 1.087296 12 1 0 0.034579 -1.206708 2.015443 13 1 0 -1.351900 -0.716559 1.063810 14 6 0 -0.469056 -2.063334 -1.025046 15 1 0 -1.540523 -1.976916 -1.030092 16 1 0 -0.032506 -2.613644 -1.836606 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5328117 2.2747583 1.8233588 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 219.2351148564 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= 6.35D-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) = -231.691578941 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 (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) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51983 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43688 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89772 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11826 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66645 Alpha virt. eigenvalues -- 1.71654 1.77845 1.97616 2.18224 2.27658 Alpha virt. eigenvalues -- 2.48300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267895 0.398271 0.268843 -0.048455 -0.049950 0.548312 2 H 0.398271 0.462422 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268843 -0.041344 5.459646 0.387636 0.391173 -0.078619 4 H -0.048455 -0.000441 0.387636 0.504488 -0.023300 0.000914 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078619 0.000914 0.001887 5.185863 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001075 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C -0.091708 -0.000211 0.246646 -0.044728 -0.041275 0.000742 12 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 13 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 14 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 15 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 16 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001075 0.000144 -0.091708 0.003914 2 H 0.002328 -0.002170 0.000144 0.000013 -0.000211 -0.000032 3 C -0.002003 0.002621 -0.091708 -0.000211 0.246646 -0.044728 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.044728 -0.001539 5 H 0.002350 0.000054 -0.001501 0.001932 -0.041275 -0.000989 6 C 0.399826 0.396277 0.000818 0.000025 0.000742 -0.000048 7 H 0.471517 -0.021811 0.000060 0.000032 -0.000006 0.000000 8 H -0.021811 0.467699 0.000007 0.000000 -0.000071 0.000001 9 C 0.000060 0.000007 5.267895 0.398271 0.268843 -0.048455 10 H 0.000032 0.000000 0.398271 0.462422 -0.041344 -0.000441 11 C -0.000006 -0.000071 0.268843 -0.041344 5.459646 0.387636 12 H 0.000000 0.000001 -0.048455 -0.000441 0.387636 0.504488 13 H 0.000006 0.000000 -0.049950 0.002264 0.391173 -0.023300 14 C 0.000002 0.000009 0.548312 -0.040426 -0.078619 0.000914 15 H 0.000000 0.000000 -0.054759 0.002328 -0.002003 0.000067 16 H 0.000000 0.000000 -0.051179 -0.002170 0.002621 -0.000063 13 14 15 16 1 C -0.001501 0.000818 0.000060 0.000007 2 H 0.001932 0.000025 0.000032 0.000000 3 C -0.041275 0.000742 -0.000006 -0.000071 4 H -0.000989 -0.000048 0.000000 0.000001 5 H 0.002894 0.000118 0.000006 0.000000 6 C 0.000118 -0.000011 0.000002 0.000009 7 H 0.000006 0.000002 0.000000 0.000000 8 H 0.000000 0.000009 0.000000 0.000000 9 C -0.049950 0.548312 -0.054759 -0.051179 10 H 0.002264 -0.040426 0.002328 -0.002170 11 C 0.391173 -0.078619 -0.002003 0.002621 12 H -0.023300 0.000914 0.000067 -0.000063 13 H 0.500306 0.001887 0.002350 0.000054 14 C 0.001887 5.185863 0.399826 0.396277 15 H 0.002350 0.399826 0.471517 -0.021811 16 H 0.000054 0.396277 -0.021811 0.467699 Mulliken charges: 1 1 C -0.191788 2 H 0.217192 3 C -0.457340 4 H 0.222576 5 H 0.214033 6 C -0.415690 7 H 0.202392 8 H 0.208625 9 C -0.191788 10 H 0.217192 11 C -0.457340 12 H 0.222576 13 H 0.214033 14 C -0.415690 15 H 0.202392 16 H 0.208625 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025404 3 C -0.020731 6 C -0.004673 9 C 0.025404 11 C -0.020731 14 C -0.004673 Electronic spatial extent (au): = 723.7085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3631 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3292 YY= -41.9393 ZZ= -38.1961 XY= -0.6268 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4923 YY= -3.1178 ZZ= 0.6254 XY= -0.6268 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8842 XYY= 0.0000 XXY= 0.0000 XXZ= -1.0916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.5666 XYZ= -0.9778 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -100.6342 YYYY= -679.1249 ZZZZ= -258.7954 XXXY= -30.4199 XXXZ= 0.0000 YYYX= -40.2550 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -117.8892 XXZZ= -63.1803 YYZZ= -131.5696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -11.9985 N-N= 2.192351148564D+02 E-N=-9.767315050382D+02 KE= 2.312753256415D+02 Symmetry A KE= 1.166859239951D+02 Symmetry B KE= 1.145894016464D+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 -0.000154673 0.000370317 0.000099179 2 1 0.000028255 0.000063936 0.000328721 3 6 -0.000016911 -0.000000202 -0.000031379 4 1 0.000015131 0.000029923 -0.000000412 5 1 -0.000009127 -0.000001685 -0.000039898 6 6 -0.000027505 -0.000378122 0.000027358 7 1 -0.000039594 -0.000076229 -0.000340151 8 1 -0.000012379 -0.000007913 0.000029086 9 6 0.000154754 0.000370284 -0.000099177 10 1 -0.000028241 0.000063944 -0.000328721 11 6 0.000016911 -0.000000206 0.000031379 12 1 -0.000015124 0.000029926 0.000000412 13 1 0.000009126 -0.000001688 0.000039898 14 6 0.000027422 -0.000378128 -0.000027359 15 1 0.000039577 -0.000076239 0.000340150 16 1 0.000012377 -0.000007916 -0.000029086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378128 RMS 0.000152279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772062 RMS 0.000213751 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 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.22539002D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02649376 RMS(Int)= 0.00022572 Iteration 2 RMS(Cart)= 0.00033056 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 ClnCor: largest displacement from symmetrization is 5.26D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R11 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R12 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05359 R13 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R14 2.03138 -0.00034 0.00000 -0.00094 -0.00094 2.03044 R15 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 A1 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.01147 0.00009 0.00000 0.00053 0.00053 2.01199 A14 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A17 1.89358 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A18 1.91106 -0.00008 0.00000 0.00072 0.00072 1.91178 A19 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A20 1.92158 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A21 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A22 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A23 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A24 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 D1 -1.03733 -0.00011 0.00000 -0.01636 -0.01636 -1.05369 D2 -3.09544 0.00005 0.00000 -0.01450 -0.01450 -3.10994 D3 1.05963 -0.00016 0.00000 -0.01756 -0.01756 1.04207 D4 2.11210 -0.00022 0.00000 -0.02266 -0.02266 2.08945 D5 0.05400 -0.00006 0.00000 -0.02080 -0.02080 0.03319 D6 -2.07412 -0.00027 0.00000 -0.02386 -0.02386 -2.09798 D7 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D8 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D9 -0.00176 0.00001 0.00000 0.00188 0.00188 0.00011 D10 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 D11 1.17266 -0.00001 0.00000 -0.01509 -0.01509 1.15757 D12 -3.00500 0.00003 0.00000 -0.01553 -0.01553 -3.02053 D13 -0.96150 -0.00009 0.00000 -0.01730 -0.01729 -0.97879 D14 -3.00500 0.00003 0.00000 -0.01553 -0.01553 -3.02053 D15 -0.89948 0.00006 0.00000 -0.01597 -0.01597 -0.91545 D16 1.14402 -0.00006 0.00000 -0.01773 -0.01774 1.12629 D17 -0.96150 -0.00009 0.00000 -0.01730 -0.01729 -0.97879 D18 1.14402 -0.00006 0.00000 -0.01773 -0.01774 1.12629 D19 -3.09566 -0.00018 0.00000 -0.01950 -0.01950 -3.11516 D20 1.05963 -0.00016 0.00000 -0.01756 -0.01756 1.04207 D21 -1.03733 -0.00011 0.00000 -0.01636 -0.01636 -1.05369 D22 -3.09544 0.00005 0.00000 -0.01450 -0.01450 -3.10994 D23 -2.07412 -0.00027 0.00000 -0.02386 -0.02386 -2.09798 D24 2.11210 -0.00022 0.00000 -0.02266 -0.02266 2.08945 D25 0.05400 -0.00006 0.00000 -0.02080 -0.02080 0.03319 D26 -3.13519 -0.00010 0.00000 -0.00469 -0.00469 -3.13987 D27 0.00231 -0.00004 0.00000 -0.00284 -0.00284 -0.00053 D28 -0.00176 0.00001 0.00000 0.00188 0.00188 0.00011 D29 3.13573 0.00007 0.00000 0.00372 0.00372 3.13945 Item Value Threshold Converged? Maximum Force 0.000772 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082499 0.001800 NO RMS Displacement 0.026431 0.001200 NO Predicted change in Energy=-2.632330D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519887 0.086981 -0.272340 2 1 0 -1.599948 0.138039 -1.345028 3 6 0 -0.731909 -1.083517 0.259578 4 1 0 -1.206956 -2.008696 -0.055563 5 1 0 -0.732060 -1.070008 1.344322 6 6 0 -2.090312 1.012363 0.468385 7 1 0 -2.031012 0.996059 1.541087 8 1 0 -2.638957 1.826522 0.034630 9 6 0 1.519906 0.086647 0.272341 10 1 0 1.599978 0.137682 1.345029 11 6 0 0.731672 -1.083676 -0.259584 12 1 0 1.206515 -2.008961 0.055553 13 1 0 0.731825 -1.070162 -1.344327 14 6 0 2.090534 1.011908 -0.468380 15 1 0 2.031230 0.995622 -1.541082 16 1 0 2.639358 1.825943 -0.034620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.507949 2.195553 0.000000 4 H 2.129972 2.534884 1.086711 0.000000 5 H 2.138432 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072044 2.506306 3.190868 2.635979 7 H 2.091934 3.041656 2.766689 3.500987 2.448393 8 H 2.091064 2.415361 3.486511 4.094833 3.706944 9 C 3.088206 3.514543 2.537738 3.454527 2.749244 10 H 3.514543 4.180423 2.847320 3.800984 2.626198 11 C 2.537738 2.847320 1.552932 2.157675 2.171453 12 H 3.454527 3.800984 2.157675 2.416028 2.510105 13 H 2.749244 2.626198 2.171453 2.510105 3.061338 14 C 3.732165 3.892533 3.589834 4.490868 3.948074 15 H 3.878887 3.736220 3.898735 4.660315 4.497571 16 H 4.514401 4.747410 4.462841 5.431300 4.653436 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.732165 3.878887 4.514401 0.000000 10 H 3.892533 3.736220 4.747410 1.076882 0.000000 11 C 3.589834 3.898735 4.462841 1.507949 2.195553 12 H 4.490868 4.660315 5.431300 2.129972 2.534884 13 H 3.948074 4.497571 4.653436 2.138432 3.073306 14 C 4.284506 4.585340 4.825422 1.315443 2.072044 15 H 4.585340 5.099174 4.998391 2.091934 3.041656 16 H 4.825422 4.998391 5.278769 2.091064 2.415361 11 12 13 14 15 11 C 0.000000 12 H 1.086711 0.000000 13 H 1.084827 1.751096 0.000000 14 C 2.506306 3.190868 2.635979 0.000000 15 H 2.766689 3.500987 2.448393 1.074463 0.000000 16 H 3.486511 4.094833 3.706944 1.073317 1.824467 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 -0.263724 1.521415 -0.087982 2 1 0 -1.335940 1.607559 -0.139029 3 6 0 0.263724 0.730308 1.082428 4 1 0 -0.048719 1.207031 2.007660 5 1 0 1.348450 0.724313 1.068917 6 6 0 0.480220 2.087735 -1.013303 7 1 0 1.552569 2.022356 -0.997008 8 1 0 0.049579 2.638919 -1.827400 9 6 0 0.263724 -1.521415 -0.087982 10 1 0 1.335940 -1.607559 -0.139029 11 6 0 -0.263724 -0.730308 1.082428 12 1 0 0.048719 -1.207031 2.007660 13 1 0 -1.348450 -0.724313 1.068917 14 6 0 -0.480220 -2.087735 -1.013303 15 1 0 -1.552569 -2.022356 -0.997008 16 1 0 -0.049579 -2.638919 -1.827400 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5984141 2.2416631 1.8083226 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 219.0088028349 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= 6.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000268 Ang= 0.03 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.691618553 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0018 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 0.000057830 -0.000115073 -0.000127479 2 1 0.000208780 0.000138880 -0.000027453 3 6 0.000301494 0.000002117 -0.000120476 4 1 -0.000057787 -0.000066666 0.000017012 5 1 0.000114784 0.000047479 0.000024270 6 6 -0.000224633 -0.000047090 0.000103725 7 1 0.000064651 0.000068231 0.000060681 8 1 -0.000017720 -0.000027927 0.000005474 9 6 -0.000057855 -0.000115061 0.000127478 10 1 -0.000208749 0.000138925 0.000027454 11 6 -0.000301493 0.000002182 0.000120476 12 1 0.000057772 -0.000066678 -0.000017012 13 1 -0.000114774 0.000047504 -0.000024270 14 6 0.000224623 -0.000047138 -0.000103725 15 1 -0.000064637 0.000068246 -0.000060680 16 1 0.000017714 -0.000027931 -0.000005474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301494 RMS 0.000112371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443136 RMS 0.000085243 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.96D-05 DEPred=-2.63D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5673D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23476 0.29577 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38610 Eigenvalues --- 0.62983 0.65779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.81484663D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04712 -1.04712 Iteration 1 RMS(Cart)= 0.05557516 RMS(Int)= 0.00120613 Iteration 2 RMS(Cart)= 0.00165460 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000309 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 ClnCor: largest displacement from symmetrization is 1.87D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00257 2.93204 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.03501 0.00002 -0.00095 0.00026 -0.00069 2.03432 R10 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R11 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R12 2.05359 0.00008 -0.00010 0.00046 0.00037 2.05395 R13 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R14 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R15 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 A13 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A14 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 1.95480 0.00003 0.00403 -0.00044 0.00359 1.95839 A17 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88857 A18 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A19 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A20 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A21 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A22 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A23 2.12671 -0.00002 0.00047 -0.00032 0.00015 2.12686 A24 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02986 D1 -1.05369 -0.00009 -0.01713 -0.02972 -0.04685 -1.10054 D2 -3.10994 -0.00013 -0.01519 -0.03098 -0.04616 3.12708 D3 1.04207 -0.00011 -0.01839 -0.02938 -0.04776 0.99430 D4 2.08945 -0.00008 -0.02372 -0.02645 -0.05018 2.03927 D5 0.03319 -0.00011 -0.02178 -0.02771 -0.04949 -0.01630 D6 -2.09798 -0.00009 -0.02498 -0.02611 -0.05110 -2.14908 D7 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D8 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D9 0.00011 0.00007 0.00196 0.00345 0.00541 0.00553 D10 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 D11 1.15757 -0.00006 -0.01580 -0.02523 -0.04102 1.11656 D12 -3.02053 -0.00003 -0.01626 -0.02410 -0.04036 -3.06089 D13 -0.97879 -0.00004 -0.01811 -0.02387 -0.04198 -1.02078 D14 -3.02053 -0.00003 -0.01626 -0.02410 -0.04036 -3.06089 D15 -0.91545 0.00000 -0.01672 -0.02297 -0.03969 -0.95514 D16 1.12629 -0.00001 -0.01857 -0.02275 -0.04132 1.08497 D17 -0.97879 -0.00004 -0.01811 -0.02387 -0.04198 -1.02078 D18 1.12629 -0.00001 -0.01857 -0.02275 -0.04132 1.08497 D19 -3.11516 -0.00002 -0.02042 -0.02252 -0.04295 3.12508 D20 1.04207 -0.00011 -0.01839 -0.02938 -0.04776 0.99430 D21 -1.05369 -0.00009 -0.01713 -0.02972 -0.04685 -1.10054 D22 -3.10994 -0.00013 -0.01519 -0.03098 -0.04616 3.12708 D23 -2.09798 -0.00009 -0.02498 -0.02611 -0.05110 -2.14908 D24 2.08945 -0.00008 -0.02372 -0.02645 -0.05018 2.03927 D25 0.03319 -0.00011 -0.02178 -0.02771 -0.04949 -0.01630 D26 -3.13987 0.00009 -0.00491 0.00685 0.00194 -3.13793 D27 -0.00053 0.00004 -0.00297 0.00329 0.00032 -0.00021 D28 0.00011 0.00007 0.00196 0.00345 0.00541 0.00553 D29 3.13945 0.00002 0.00390 -0.00011 0.00379 -3.13994 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158762 0.001800 NO RMS Displacement 0.055302 0.001200 NO Predicted change in Energy=-3.704276D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513438 0.108930 -0.259347 2 1 0 -1.548379 0.208542 -1.330676 3 6 0 -0.733344 -1.075212 0.253417 4 1 0 -1.209437 -1.992126 -0.084173 5 1 0 -0.742216 -1.083657 1.338199 6 6 0 -2.130309 0.990203 0.497680 7 1 0 -2.115025 0.925695 1.569848 8 1 0 -2.673766 1.815379 0.078601 9 6 0 1.513462 0.108597 0.259347 10 1 0 1.548425 0.208196 1.330677 11 6 0 0.733108 -1.075371 -0.253423 12 1 0 1.209000 -1.992391 0.084163 13 1 0 0.741979 -1.083812 -1.338205 14 6 0 2.130526 0.989739 -0.497675 15 1 0 2.115228 0.925239 -1.569843 16 1 0 2.674164 1.814794 -0.078592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.507868 2.195827 0.000000 4 H 2.130150 2.551782 1.086905 0.000000 5 H 2.137568 3.072877 1.084851 1.751215 0.000000 6 C 1.315394 2.071841 2.505417 3.175035 2.633281 7 H 2.091641 3.041124 2.765078 3.474126 2.444536 8 H 2.091061 2.415467 3.485873 4.082628 3.704306 9 C 3.071021 3.451527 2.539601 3.456186 2.770104 10 H 3.451527 4.083258 2.830918 3.801187 2.629825 11 C 2.539601 2.830918 1.551570 2.154662 2.170233 12 H 3.456186 3.801187 2.154662 2.424289 2.491115 13 H 2.770104 2.629825 2.170233 2.491115 3.060388 14 C 3.756475 3.852078 3.609697 4.496427 3.990245 15 H 3.943473 3.740705 3.929433 4.666008 4.545037 16 H 4.525334 4.688031 4.480342 5.438292 4.698932 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.756475 3.943473 4.525334 0.000000 10 H 3.852078 3.740705 4.688031 1.076518 0.000000 11 C 3.609697 3.929433 4.480342 1.507868 2.195827 12 H 4.496427 4.666008 5.438292 2.130150 2.551782 13 H 3.990245 4.545037 4.698932 2.137568 3.072877 14 C 4.375552 4.722654 4.908666 1.315394 2.071841 15 H 4.722654 5.268083 5.142390 2.091641 3.041124 16 H 4.908666 5.142390 5.350240 2.091061 2.415467 11 12 13 14 15 11 C 0.000000 12 H 1.086905 0.000000 13 H 1.084851 1.751215 0.000000 14 C 2.505417 3.175035 2.633281 0.000000 15 H 2.765078 3.474126 2.444536 1.074215 0.000000 16 H 3.485873 4.082628 3.704306 1.073260 1.824156 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 -0.255353 1.514129 -0.108173 2 1 0 -1.326587 1.551907 -0.207778 3 6 0 0.255353 0.732555 1.075882 4 1 0 -0.080977 1.209436 1.992850 5 1 0 1.340155 0.738565 1.084325 6 6 0 0.503296 2.129098 -0.989380 7 1 0 1.575420 2.110978 -0.924876 8 1 0 0.085650 2.673748 -1.814495 9 6 0 0.255353 -1.514129 -0.108173 10 1 0 1.326587 -1.551907 -0.207778 11 6 0 -0.255353 -0.732555 1.075882 12 1 0 0.080977 -1.209436 1.992850 13 1 0 -1.340155 -0.738565 1.084325 14 6 0 -0.503296 -2.129098 -0.989380 15 1 0 -1.575420 -2.110978 -0.924876 16 1 0 -0.085650 -2.673748 -1.814495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224460 2.1935201 1.7868449 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 218.7655576151 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000540 Ang= 0.06 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.691659009 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0018 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 0.000169441 -0.000181196 -0.000190947 2 1 0.000112428 0.000087365 -0.000238562 3 6 0.000288909 -0.000158164 0.000044159 4 1 -0.000168560 -0.000021236 0.000145265 5 1 0.000027144 0.000038783 0.000059816 6 6 -0.000082358 0.000240424 0.000003185 7 1 -0.000015629 0.000020963 0.000289322 8 1 -0.000050419 -0.000026970 -0.000027475 9 6 -0.000169481 -0.000181160 0.000190946 10 1 -0.000112409 0.000087388 0.000238562 11 6 -0.000288944 -0.000158100 -0.000044160 12 1 0.000168556 -0.000021273 -0.000145265 13 1 -0.000027136 0.000038790 -0.000059816 14 6 0.000082410 0.000240406 -0.000003184 15 1 0.000015634 0.000020961 -0.000289322 16 1 0.000050413 -0.000026981 0.000027475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289322 RMS 0.000143530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546131 RMS 0.000156839 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.70D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-01 DXNew= 5.0454D-01 6.2800D-01 Trust test= 1.09D+00 RLast= 2.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04284 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29946 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40103 Eigenvalues --- 0.62983 0.67094 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99729597D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14516 -0.37633 0.23117 Iteration 1 RMS(Cart)= 0.00839783 RMS(Int)= 0.00001875 Iteration 2 RMS(Cart)= 0.00002958 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 4.34D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R11 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R12 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00014 2.05022 R14 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R15 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A14 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 1.95839 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A17 1.88857 0.00030 0.00017 0.00151 0.00167 1.89024 A18 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A19 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A20 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A21 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A22 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A23 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A24 2.02986 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 D1 -1.10054 -0.00008 -0.00302 -0.00975 -0.01277 -1.11330 D2 3.12708 -0.00009 -0.00335 -0.00887 -0.01222 3.11487 D3 0.99430 0.00001 -0.00287 -0.00882 -0.01170 0.98260 D4 2.03927 -0.00004 -0.00205 -0.01075 -0.01279 2.02647 D5 -0.01630 -0.00005 -0.00238 -0.00987 -0.01224 -0.02854 D6 -2.14908 0.00004 -0.00190 -0.00982 -0.01172 -2.16080 D7 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D8 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00164 D9 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D10 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 D11 1.11656 0.00001 -0.00247 0.00795 0.00549 1.12204 D12 -3.06089 -0.00003 -0.00227 0.00781 0.00554 -3.05534 D13 -1.02078 0.00007 -0.00210 0.00833 0.00623 -1.01454 D14 -3.06089 -0.00003 -0.00227 0.00781 0.00554 -3.05534 D15 -0.95514 -0.00007 -0.00207 0.00767 0.00560 -0.94954 D16 1.08497 0.00003 -0.00190 0.00819 0.00629 1.09125 D17 -1.02078 0.00007 -0.00210 0.00833 0.00623 -1.01454 D18 1.08497 0.00003 -0.00190 0.00819 0.00629 1.09125 D19 3.12508 0.00013 -0.00173 0.00870 0.00698 3.13205 D20 0.99430 0.00001 -0.00287 -0.00882 -0.01170 0.98260 D21 -1.10054 -0.00008 -0.00302 -0.00975 -0.01277 -1.11330 D22 3.12708 -0.00009 -0.00335 -0.00887 -0.01222 3.11487 D23 -2.14908 0.00004 -0.00190 -0.00982 -0.01172 -2.16080 D24 2.03927 -0.00004 -0.00205 -0.01075 -0.01279 2.02647 D25 -0.01630 -0.00005 -0.00238 -0.00987 -0.01224 -0.02854 D26 -3.13793 0.00002 0.00137 -0.00181 -0.00045 -3.13838 D27 -0.00021 0.00007 0.00070 0.00115 0.00185 0.00164 D28 0.00553 -0.00001 0.00035 -0.00077 -0.00042 0.00511 D29 -3.13994 0.00003 -0.00031 0.00218 0.00187 -3.13807 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027262 0.001800 NO RMS Displacement 0.008403 0.001200 NO Predicted change in Energy=-4.924662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513687 0.110069 -0.257341 2 1 0 -1.542832 0.212918 -1.328759 3 6 0 -0.732125 -1.072931 0.256425 4 1 0 -1.210345 -1.990711 -0.075949 5 1 0 -0.736903 -1.077809 1.341331 6 6 0 -2.138277 0.986847 0.498947 7 1 0 -2.129451 0.919073 1.571268 8 1 0 -2.683700 1.810301 0.078987 9 6 0 1.513711 0.109736 0.257341 10 1 0 1.542879 0.212573 1.328760 11 6 0 0.731890 -1.073090 -0.256430 12 1 0 1.209909 -1.990977 0.075939 13 1 0 0.736667 -1.077963 -1.341336 14 6 0 2.138493 0.986381 -0.498942 15 1 0 2.129653 0.918615 -1.571263 16 1 0 2.684096 1.809714 -0.078978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076737 0.000000 3 C 1.508073 2.196237 0.000000 4 H 2.130305 2.556572 1.086962 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072203 2.505746 3.171342 2.633678 7 H 2.092238 3.041863 2.765757 3.467697 2.445322 8 H 2.091132 2.415567 3.486137 4.079519 3.704687 9 C 3.070837 3.445115 2.538205 3.455929 2.765965 10 H 3.445115 4.072348 2.824547 3.795775 2.619665 11 C 2.538205 2.824547 1.551245 2.155663 2.170303 12 H 3.455929 3.795775 2.155663 2.425015 2.495029 13 H 2.765965 2.619665 2.170303 2.495029 3.060736 14 C 3.763604 3.852142 3.612726 4.500746 3.989409 15 H 3.956522 3.747527 3.936556 4.675011 4.548192 16 H 4.532327 4.688137 4.482489 5.441499 4.696626 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763604 3.956522 4.532327 0.000000 10 H 3.852142 3.747527 4.688137 1.076737 0.000000 11 C 3.612726 3.936556 4.482489 1.508073 2.196237 12 H 4.500746 4.675011 5.441499 2.130305 2.556572 13 H 3.989409 4.548192 4.696626 2.137802 3.073251 14 C 4.391645 4.744012 4.926093 1.315607 2.072203 15 H 4.744012 5.292964 5.165926 2.092238 3.041863 16 H 4.926093 5.165926 5.370120 2.091132 2.415567 11 12 13 14 15 11 C 0.000000 12 H 1.086962 0.000000 13 H 1.084927 1.751062 0.000000 14 C 2.505746 3.171342 2.633678 0.000000 15 H 2.765757 3.467697 2.445322 1.074497 0.000000 16 H 3.486137 4.079519 3.704687 1.073280 1.824384 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 -0.256725 1.513804 -0.109298 2 1 0 -1.328132 1.543396 -0.212141 3 6 0 0.256725 0.731904 1.073615 4 1 0 -0.075452 1.210158 1.991448 5 1 0 1.341633 0.736239 1.078491 6 6 0 0.499814 2.138182 -0.986009 7 1 0 1.572131 2.128913 -0.918239 8 1 0 0.080074 2.683866 -1.809403 9 6 0 0.256725 -1.513804 -0.109298 10 1 0 1.328132 -1.543396 -0.212141 11 6 0 -0.256725 -0.731904 1.073615 12 1 0 0.075452 -1.210158 1.991448 13 1 0 -1.341633 -0.736239 1.078491 14 6 0 -0.499814 -2.138182 -0.986009 15 1 0 -1.572131 -2.128913 -0.918239 16 1 0 -0.080074 -2.683866 -1.809403 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477815 2.1837428 1.7825009 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 218.7038690854 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000958 Ang= -0.11 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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 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) = -231.691665672 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 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 0.000033930 0.000024195 -0.000008658 2 1 0.000071071 0.000028517 -0.000064607 3 6 0.000180543 -0.000140219 -0.000090247 4 1 -0.000072800 0.000001355 0.000049114 5 1 0.000035553 0.000024362 0.000001867 6 6 -0.000118968 0.000005889 -0.000014588 7 1 0.000047935 0.000042421 0.000073463 8 1 0.000019731 0.000013459 -0.000007860 9 6 -0.000033925 0.000024202 0.000008658 10 1 -0.000071065 0.000028533 0.000064607 11 6 -0.000180574 -0.000140180 0.000090247 12 1 0.000072800 0.000001339 -0.000049114 13 1 -0.000035548 0.000024369 -0.000001866 14 6 0.000118970 0.000005863 0.000014588 15 1 -0.000047925 0.000042432 -0.000073463 16 1 -0.000019728 0.000013463 0.000007860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180574 RMS 0.000066569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266499 RMS 0.000073056 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.66D-06 DEPred=-4.92D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-02 DXNew= 8.4853D-01 1.3931D-01 Trust test= 1.35D+00 RLast= 4.64D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21303 0.21965 Eigenvalues --- 0.22000 0.22617 0.28736 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37788 Eigenvalues --- 0.62983 0.65035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.59824387D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13753 0.00460 -0.47938 0.33725 Iteration 1 RMS(Cart)= 0.00229845 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 ClnCor: largest displacement from symmetrization is 2.05D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R11 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05022 0.00000 0.00006 -0.00006 0.00001 2.05022 R14 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R15 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A14 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A15 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A17 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A18 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A19 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A20 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A21 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A22 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A23 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A24 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 D1 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D2 3.11487 -0.00006 -0.00335 -0.00056 -0.00391 3.11095 D3 0.98260 0.00003 -0.00248 -0.00008 -0.00256 0.98004 D4 2.02647 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D5 -0.02854 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D6 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D7 -3.13838 0.00007 0.00179 0.00009 0.00188 -3.13650 D8 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D9 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D10 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 D11 1.12204 -0.00004 0.00001 -0.00152 -0.00150 1.12054 D12 -3.05534 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D13 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D14 -3.05534 -0.00004 0.00026 -0.00115 -0.00089 -3.05623 D15 -0.94954 -0.00004 0.00051 -0.00079 -0.00028 -0.94982 D16 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D17 -1.01454 0.00001 0.00072 -0.00086 -0.00014 -1.01468 D18 1.09125 0.00002 0.00097 -0.00050 0.00047 1.09173 D19 3.13205 0.00007 0.00143 -0.00021 0.00123 3.13328 D20 0.98260 0.00003 -0.00248 -0.00008 -0.00256 0.98004 D21 -1.11330 -0.00003 -0.00290 -0.00103 -0.00393 -1.11723 D22 3.11487 -0.00006 -0.00335 -0.00056 -0.00391 3.11095 D23 -2.16080 0.00006 -0.00083 -0.00061 -0.00144 -2.16225 D24 2.02647 0.00000 -0.00125 -0.00156 -0.00281 2.02367 D25 -0.02854 -0.00003 -0.00170 -0.00109 -0.00279 -0.03134 D26 -3.13838 0.00007 0.00179 0.00009 0.00188 -3.13650 D27 0.00164 0.00000 0.00126 -0.00110 0.00016 0.00179 D28 0.00511 0.00004 0.00008 0.00064 0.00072 0.00582 D29 -3.13807 -0.00004 -0.00046 -0.00055 -0.00101 -3.13907 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008509 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-1.344598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511821 0.110152 -0.256946 2 1 0 -1.538330 0.214575 -1.328369 3 6 0 -0.731865 -1.074205 0.256702 4 1 0 -1.211768 -1.991439 -0.074793 5 1 0 -0.735935 -1.078457 1.341617 6 6 0 -2.136882 0.986866 0.499131 7 1 0 -2.129313 0.918645 1.571530 8 1 0 -2.680172 1.811619 0.078926 9 6 0 1.511845 0.109819 0.256946 10 1 0 1.538377 0.214231 1.328370 11 6 0 0.731630 -1.074364 -0.256707 12 1 0 1.211332 -1.991705 0.074783 13 1 0 0.735698 -1.078611 -1.341623 14 6 0 2.137098 0.986401 -0.499126 15 1 0 2.129515 0.918186 -1.571525 16 1 0 2.680569 1.811032 -0.078917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196313 0.000000 4 H 2.130703 2.558240 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171045 2.634008 7 H 2.092434 3.042103 2.766421 3.467110 2.445972 8 H 2.091135 2.415540 3.486472 4.079594 3.704995 9 C 3.067024 3.439151 2.536956 3.455923 2.764240 10 H 3.439151 4.065020 2.821797 3.794357 2.616049 11 C 2.536956 2.821797 1.550937 2.156598 2.169885 12 H 3.455923 3.794357 2.156598 2.427712 2.496145 13 H 2.764240 2.616049 2.169885 2.496145 3.060307 14 C 3.760462 3.846054 3.612246 4.501388 3.988269 15 H 3.954790 3.742629 3.936944 4.676569 4.547943 16 H 4.527783 4.680696 4.481288 5.441424 4.694631 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.760462 3.954790 4.527783 0.000000 10 H 3.846054 3.742629 4.680696 1.076826 0.000000 11 C 3.612246 3.936944 4.481288 1.508266 2.196313 12 H 4.501388 4.676569 5.441424 2.130703 2.558240 13 H 3.988269 4.547943 4.694631 2.137801 3.073206 14 C 4.389012 4.742834 4.921506 1.315668 2.072306 15 H 4.742834 5.293053 5.162877 2.092434 3.042103 16 H 4.921506 5.162877 5.363064 2.091135 2.415540 11 12 13 14 15 11 C 0.000000 12 H 1.086974 0.000000 13 H 1.084932 1.751049 0.000000 14 C 2.506164 3.171045 2.634008 0.000000 15 H 2.766421 3.467110 2.445972 1.074594 0.000000 16 H 3.486472 4.079594 3.704995 1.073291 1.824477 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 -0.256783 1.511860 -0.109636 2 1 0 -1.328204 1.538496 -0.214054 3 6 0 0.256783 0.731720 1.074634 4 1 0 -0.074657 1.211558 1.991922 5 1 0 1.341699 0.735672 1.078884 6 6 0 0.499358 2.136937 -0.986284 7 1 0 1.571757 2.129245 -0.918066 8 1 0 0.079210 2.680362 -1.810976 9 6 0 0.256783 -1.511860 -0.109636 10 1 0 1.328204 -1.538496 -0.214054 11 6 0 -0.256783 -0.731720 1.074634 12 1 0 0.074657 -1.211558 1.991922 13 1 0 -1.341699 -0.735672 1.078884 14 6 0 -0.499358 -2.136937 -0.986284 15 1 0 -1.571757 -2.129245 -0.918066 16 1 0 -0.079210 -2.680362 -1.810976 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429753 2.1870249 1.7840751 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 218.7375794549 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691666994 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 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 -0.000021364 0.000030457 -0.000009451 2 1 0.000006382 -0.000008952 -0.000002277 3 6 0.000047355 -0.000021660 0.000011048 4 1 0.000014033 0.000013070 -0.000009989 5 1 0.000002216 -0.000001859 0.000010933 6 6 0.000026277 0.000001788 0.000005435 7 1 -0.000009114 -0.000002194 -0.000002246 8 1 -0.000004052 -0.000010657 -0.000000980 9 6 0.000021371 0.000030452 0.000009451 10 1 -0.000006383 -0.000008951 0.000002277 11 6 -0.000047360 -0.000021649 -0.000011049 12 1 -0.000014030 0.000013073 0.000009989 13 1 -0.000002216 -0.000001858 -0.000010933 14 6 -0.000026276 0.000001794 -0.000005435 15 1 0.000009113 -0.000002196 0.000002246 16 1 0.000004049 -0.000010658 0.000000980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047360 RMS 0.000015779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057433 RMS 0.000010076 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.32D-06 DEPred=-1.34D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5052D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19916 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31573 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37554 Eigenvalues --- 0.62983 0.65041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.67830787D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88867 0.14261 -0.00105 -0.07220 0.04196 Iteration 1 RMS(Cart)= 0.00082082 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R15 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A14 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A17 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A18 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A19 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A20 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A21 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A22 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A23 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A24 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 D1 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D2 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D3 0.98004 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D4 2.02367 0.00001 -0.00065 0.00001 -0.00065 2.02302 D5 -0.03134 0.00000 -0.00070 -0.00005 -0.00074 -0.03208 D6 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D7 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D8 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D9 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D10 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 D11 1.12054 0.00001 -0.00027 -0.00030 -0.00057 1.11997 D12 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D13 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D14 -3.05623 0.00000 -0.00030 -0.00042 -0.00072 -3.05695 D15 -0.94982 -0.00001 -0.00032 -0.00054 -0.00087 -0.95069 D16 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D17 -1.01468 0.00000 -0.00033 -0.00034 -0.00067 -1.01535 D18 1.09173 0.00000 -0.00036 -0.00046 -0.00082 1.09091 D19 3.13328 0.00000 -0.00040 -0.00037 -0.00077 3.13252 D20 0.98004 -0.00001 -0.00079 0.00003 -0.00076 0.97929 D21 -1.11723 0.00001 -0.00069 0.00013 -0.00056 -1.11779 D22 3.11095 0.00000 -0.00073 0.00007 -0.00066 3.11029 D23 -2.16225 -0.00001 -0.00075 -0.00009 -0.00084 -2.16308 D24 2.02367 0.00001 -0.00065 0.00001 -0.00065 2.02302 D25 -0.03134 0.00000 -0.00070 -0.00005 -0.00074 -0.03208 D26 -3.13650 -0.00001 0.00003 -0.00024 -0.00021 -3.13670 D27 0.00179 0.00001 0.00017 0.00003 0.00020 0.00199 D28 0.00582 -0.00001 -0.00001 -0.00011 -0.00012 0.00570 D29 -3.13907 0.00001 0.00013 0.00016 0.00029 -3.13879 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002390 0.001800 NO RMS Displacement 0.000821 0.001200 YES Predicted change in Energy=-3.546809D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511600 0.110520 -0.256701 2 1 0 -1.537416 0.215584 -1.328080 3 6 0 -0.731812 -1.074094 0.256678 4 1 0 -1.211737 -1.991142 -0.075243 5 1 0 -0.735959 -1.078737 1.341607 6 6 0 -2.137307 0.986607 0.499555 7 1 0 -2.130578 0.917609 1.571908 8 1 0 -2.680635 1.811408 0.079512 9 6 0 1.511624 0.110188 0.256702 10 1 0 1.537463 0.215241 1.328081 11 6 0 0.731577 -1.074253 -0.256684 12 1 0 1.211301 -1.991408 0.075233 13 1 0 0.735723 -1.078891 -1.341612 14 6 0 2.137523 0.986141 -0.499550 15 1 0 2.130779 0.917150 -1.571904 16 1 0 2.681031 1.810821 -0.079503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955671 3.742632 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955671 4.527757 0.000000 10 H 3.845179 3.742632 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744715 4.922502 1.315660 2.072341 15 H 4.744715 5.295538 5.164937 2.092448 3.042139 16 H 4.922502 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 -0.075227 1.211520 1.991672 5 1 0 1.341617 0.735828 1.079212 6 6 0 0.499572 2.137411 -0.985977 7 1 0 1.571925 2.130664 -0.916982 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075227 -1.211520 1.991672 13 1 0 -1.341617 -0.735828 1.079212 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130664 -0.916982 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446575 2.1866103 1.7839109 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 218.7382887175 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0018 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 -0.000014623 0.000007097 0.000002985 2 1 0.000003530 -0.000002594 0.000001129 3 6 0.000009260 -0.000004938 -0.000002030 4 1 -0.000004069 0.000001326 -0.000000556 5 1 -0.000001418 0.000001253 -0.000002355 6 6 -0.000005291 -0.000006971 -0.000000128 7 1 0.000002299 0.000001716 -0.000001497 8 1 0.000002852 0.000003111 0.000000021 9 6 0.000014625 0.000007094 -0.000002985 10 1 -0.000003530 -0.000002593 -0.000001129 11 6 -0.000009261 -0.000004936 0.000002030 12 1 0.000004069 0.000001326 0.000000556 13 1 0.000001418 0.000001253 0.000002355 14 6 0.000005289 -0.000006972 0.000000127 15 1 -0.000002299 0.000001717 0.000001497 16 1 -0.000002851 0.000003112 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014625 RMS 0.000004745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010273 RMS 0.000003235 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.38D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03733 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09391 Eigenvalues --- 0.12665 0.12760 0.15444 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20604 0.21963 Eigenvalues --- 0.22000 0.22802 0.28650 0.31563 0.32100 Eigenvalues --- 0.35190 0.35283 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37726 Eigenvalues --- 0.62983 0.65012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.60901470D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84577 0.15573 -0.00225 0.00473 -0.00398 Iteration 1 RMS(Cart)= 0.00009075 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.58D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A14 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A17 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A18 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A19 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A20 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A21 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A22 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A23 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D2 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D3 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D4 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D5 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D6 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D7 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D8 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D9 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D10 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D11 1.11997 0.00000 -0.00008 0.00011 0.00003 1.11999 D12 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D13 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D14 -3.05695 0.00000 -0.00006 0.00006 0.00000 -3.05695 D15 -0.95069 0.00000 -0.00003 0.00001 -0.00002 -0.95071 D16 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D17 -1.01535 0.00000 -0.00007 0.00008 0.00001 -1.01534 D18 1.09091 0.00000 -0.00004 0.00003 -0.00001 1.09090 D19 3.13252 0.00000 -0.00006 0.00005 -0.00001 3.13251 D20 0.97929 0.00000 -0.00007 -0.00007 -0.00014 0.97915 D21 -1.11779 0.00000 -0.00010 -0.00004 -0.00014 -1.11793 D22 3.11029 0.00000 -0.00008 -0.00003 -0.00011 3.11018 D23 -2.16308 0.00000 -0.00007 -0.00001 -0.00008 -2.16316 D24 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D25 -0.03208 0.00000 -0.00008 0.00003 -0.00005 -0.03213 D26 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D27 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D28 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D29 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.409119D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9106 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) -175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) -58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) 62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9106 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511600 0.110520 -0.256701 2 1 0 -1.537416 0.215584 -1.328080 3 6 0 -0.731812 -1.074094 0.256678 4 1 0 -1.211737 -1.991142 -0.075243 5 1 0 -0.735959 -1.078737 1.341607 6 6 0 -2.137307 0.986607 0.499555 7 1 0 -2.130578 0.917609 1.571908 8 1 0 -2.680635 1.811408 0.079512 9 6 0 1.511624 0.110188 0.256702 10 1 0 1.537463 0.215241 1.328081 11 6 0 0.731577 -1.074253 -0.256684 12 1 0 1.211301 -1.991408 0.075233 13 1 0 0.735723 -1.078891 -1.341612 14 6 0 2.137523 0.986141 -0.499550 15 1 0 2.130779 0.917150 -1.571904 16 1 0 2.681031 1.810821 -0.079503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955671 3.742632 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955671 4.527757 0.000000 10 H 3.845179 3.742632 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744715 4.922502 1.315660 2.072341 15 H 4.744715 5.295538 5.164937 2.092448 3.042139 16 H 4.922502 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 -0.075227 1.211520 1.991672 5 1 0 1.341617 0.735828 1.079212 6 6 0 0.499572 2.137411 -0.985977 7 1 0 1.571925 2.130664 -0.916982 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075227 -1.211520 1.991672 13 1 0 -1.341617 -0.735828 1.079212 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130664 -0.916982 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446575 2.1866103 1.7839109 ********************************************************************** 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 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382887175D+02 E-N=-9.757276574710D+02 KE= 2.312793205583D+02 Symmetry A KE= 1.166988398989D+02 Symmetry B KE= 1.145804806595D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||# opt=noeigen freq hf/3-21g geom=connectivity||OptFreq of TS||0,1| C,-1.511600017,0.1105200341,-0.2567011435|H,-1.5374158734,0.2155843903 ,-1.3280801277|C,-0.7318121536,-1.0740939331,0.2566782656|H,-1.2117373 207,-1.9911418519,-0.0752426148|H,-0.7359589177,-1.0787365702,1.341607 0981|C,-2.1373071917,0.9866073191,0.4995547889|H,-2.1305780165,0.91760 89328,1.571908286|H,-2.6806345804,1.8114082779,0.0795116703|C,1.511624 1988,0.1101875179,0.2567016952|H,1.5374630763,0.2152408623,1.328081204 3|C,0.7315767744,-1.0742529842,-0.2566836315|H,1.2113009807,-1.9914077 034,0.0752326673|H,0.7357225217,-1.0788911098,-1.3416124872|C,2.137523 3325,0.9861414511,-0.4995498607|H,2.1307790387,0.9171498983,-1.5719037 026|H,2.6810314434,1.8108212344,-0.0795026219||Version=EM64W-G09RevD.0 1|State=1-A|HF=-231.691667|RMSD=4.732e-009|RMSF=4.745e-006|Dipole=-0.0 000164,-0.1497263,-0.0000004|Quadrupole=-2.2073215,0.3270821,1.8802394 ,0.0002774,0.1183381,-0.0000168|PG=C02 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 12:49:51 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" ------------- OptFreq of TS ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.511600017,0.1105200341,-0.2567011435 H,0,-1.5374158734,0.2155843903,-1.3280801277 C,0,-0.7318121536,-1.0740939331,0.2566782656 H,0,-1.2117373207,-1.9911418519,-0.0752426148 H,0,-0.7359589177,-1.0787365702,1.3416070981 C,0,-2.1373071917,0.9866073191,0.4995547889 H,0,-2.1305780165,0.9176089328,1.571908286 H,0,-2.6806345804,1.8114082779,0.0795116703 C,0,1.5116241988,0.1101875179,0.2567016952 H,0,1.5374630763,0.2152408623,1.3280812043 C,0,0.7315767744,-1.0742529842,-0.2566836315 H,0,1.2113009807,-1.9914077034,0.0752326673 H,0,0.7357225217,-1.0788911098,-1.3416124872 C,0,2.1375233325,0.9861414511,-0.4995498607 H,0,2.1307790387,0.9171498983,-1.5719037026 H,0,2.6810314434,1.8108212344,-0.0795026219 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5083 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3157 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.087 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0849 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5508 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0746 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0733 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.5083 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.3157 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.087 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0849 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0746 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0733 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3201 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.7048 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.9751 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.2943 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9836 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 112.0405 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.4615 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 108.389 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 109.5498 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.8623 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.8382 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.2993 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 115.3201 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 119.7048 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 124.9751 calculate D2E/DX2 analytically ! ! A16 A(3,11,9) 112.0405 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 108.389 calculate D2E/DX2 analytically ! ! A18 A(3,11,13) 109.5498 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 109.2943 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 109.9836 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 107.4615 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 121.8623 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 121.8382 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.2993 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -64.0448 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 178.2065 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) 56.1091 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 115.9106 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -1.8382 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) -123.9356 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -179.7198 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.1143 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 0.3267 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -179.8392 calculate D2E/DX2 analytically ! ! D11 D(1,3,11,9) 64.1694 calculate D2E/DX2 analytically ! ! D12 D(1,3,11,12) -175.1506 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,13) -58.1754 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,9) -175.1506 calculate D2E/DX2 analytically ! ! D15 D(4,3,11,12) -54.4705 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,13) 62.5047 calculate D2E/DX2 analytically ! ! D17 D(5,3,11,9) -58.1754 calculate D2E/DX2 analytically ! ! D18 D(5,3,11,12) 62.5047 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,13) 179.4799 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,3) 56.1091 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,12) -64.0448 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,13) 178.2065 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,3) -123.9356 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,12) 115.9106 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,13) -1.8382 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) -179.7198 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) 0.1143 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) 0.3267 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) -179.8392 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511600 0.110520 -0.256701 2 1 0 -1.537416 0.215584 -1.328080 3 6 0 -0.731812 -1.074094 0.256678 4 1 0 -1.211737 -1.991142 -0.075243 5 1 0 -0.735959 -1.078737 1.341607 6 6 0 -2.137307 0.986607 0.499555 7 1 0 -2.130578 0.917609 1.571908 8 1 0 -2.680635 1.811408 0.079512 9 6 0 1.511624 0.110188 0.256702 10 1 0 1.537463 0.215241 1.328081 11 6 0 0.731577 -1.074253 -0.256684 12 1 0 1.211301 -1.991408 0.075233 13 1 0 0.735723 -1.078891 -1.341612 14 6 0 2.137523 0.986141 -0.499550 15 1 0 2.130779 0.917150 -1.571904 16 1 0 2.681031 1.810821 -0.079503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 2.536834 2.821329 1.550822 2.156403 2.169842 12 H 3.455788 3.794146 2.156403 2.427706 2.495695 13 H 2.764451 2.615914 2.169842 2.495695 3.060313 14 C 3.760557 3.845179 3.612414 4.501311 3.988794 15 H 3.955671 3.742632 3.937409 4.676598 4.548659 16 H 4.527757 4.679639 4.481434 5.441378 4.695202 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955671 4.527757 0.000000 10 H 3.845179 3.742632 4.679639 1.076828 0.000000 11 C 3.612414 3.937409 4.481434 1.508290 2.196298 12 H 4.501311 4.676598 5.441378 2.130687 2.558380 13 H 3.988794 4.548659 4.695202 2.137882 3.073244 14 C 4.390033 4.744715 4.922502 1.315660 2.072341 15 H 4.744715 5.295538 5.164937 2.092448 3.042139 16 H 4.922502 5.164937 5.364024 2.091101 2.415557 11 12 13 14 15 11 C 0.000000 12 H 1.086957 0.000000 13 H 1.084947 1.751089 0.000000 14 C 2.506171 3.170814 2.634098 0.000000 15 H 2.766452 3.466728 2.446098 1.074592 0.000000 16 H 3.486462 4.079338 3.705076 1.073284 1.824469 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 -0.256688 1.511614 -0.109956 2 1 0 -1.328067 1.537452 -0.215015 3 6 0 0.256688 0.731692 1.074571 4 1 0 -0.075227 1.211520 1.991672 5 1 0 1.341617 0.735828 1.079212 6 6 0 0.499572 2.137411 -0.985977 7 1 0 1.571925 2.130664 -0.916982 8 1 0 0.079532 2.680832 -1.810717 9 6 0 0.256688 -1.511614 -0.109956 10 1 0 1.328067 -1.537452 -0.215015 11 6 0 -0.256688 -0.731692 1.074571 12 1 0 0.075227 -1.211520 1.991672 13 1 0 -1.341617 -0.735828 1.079212 14 6 0 -0.499572 -2.137411 -0.985977 15 1 0 -1.571925 -2.130664 -0.916982 16 1 0 -0.079532 -2.680832 -1.810717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446575 2.1866103 1.7839109 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 218.7382887175 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 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\checkpoint.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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) = -231.691667021 A.U. after 1 cycles NFock= 1 Conv=0.72D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D+01 2.01D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.31D-01 1.89D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.74D-01 1.62D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.60D-03 1.96D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-04 5.56D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.17D-05 9.69D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 7.80D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.82D-08 4.13D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.08D-09 1.12D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-11 1.10D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D-13 1.77D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.73D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.59D-02 4.38D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.27D-03 9.51D-03. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 2.21D-05 1.11D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.09D-07 9.31D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.53D-09 5.88D-06. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.41D-11 5.90D-07. 17 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.15D-14 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 161 with 27 vectors. Isotropic polarizability for W= 0.000000 56.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72967 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 12 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 13 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 14 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 15 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 16 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 -0.090307 0.003923 2 H 0.002328 -0.002165 0.000186 0.000019 -0.000404 -0.000024 3 C -0.001964 0.002631 -0.090307 -0.000404 0.248416 -0.045026 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.045026 -0.001409 5 H 0.002358 0.000056 -0.001258 0.001946 -0.041200 -0.001294 6 C 0.399978 0.396374 0.000696 0.000060 0.000848 -0.000049 7 H 0.472004 -0.021818 0.000027 0.000028 0.000001 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 -0.000071 0.000001 9 C 0.000027 0.000006 5.266748 0.398152 0.267077 -0.048813 10 H 0.000028 0.000001 0.398152 0.461019 -0.041260 -0.000154 11 C 0.000001 -0.000071 0.267077 -0.041260 5.458653 0.387702 12 H 0.000000 0.000001 -0.048813 -0.000154 0.387702 0.503809 13 H 0.000004 0.000001 -0.050528 0.002267 0.391223 -0.023223 14 C 0.000000 0.000004 0.549010 -0.040205 -0.078349 0.000533 15 H 0.000000 0.000000 -0.055068 0.002328 -0.001964 0.000080 16 H 0.000000 0.000000 -0.051146 -0.002165 0.002631 -0.000064 13 14 15 16 1 C -0.001258 0.000696 0.000027 0.000006 2 H 0.001946 0.000060 0.000028 0.000001 3 C -0.041200 0.000848 0.000001 -0.000071 4 H -0.001294 -0.000049 0.000000 0.000001 5 H 0.002908 0.000080 0.000004 0.000001 6 C 0.000080 -0.000064 0.000000 0.000004 7 H 0.000004 0.000000 0.000000 0.000000 8 H 0.000001 0.000004 0.000000 0.000000 9 C -0.050528 0.549010 -0.055068 -0.051146 10 H 0.002267 -0.040205 0.002328 -0.002165 11 C 0.391223 -0.078349 -0.001964 0.002631 12 H -0.023223 0.000533 0.000080 -0.000064 13 H 0.501007 0.001954 0.002358 0.000056 14 C 0.001954 5.187656 0.399978 0.396374 15 H 0.002358 0.399978 0.472004 -0.021818 16 H 0.000056 0.396374 -0.021818 0.467188 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.457970 12 H 0.224008 13 H 0.213698 14 C -0.418525 15 H 0.202042 16 H 0.209003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.020263 14 C -0.007480 APT charges: 1 1 C 0.012785 2 H 0.013574 3 C 0.101869 4 H -0.042521 5 H -0.020669 6 C -0.133329 7 H 0.035500 8 H 0.032792 9 C 0.012785 10 H 0.013574 11 C 0.101869 12 H -0.042521 13 H -0.020669 14 C -0.133329 15 H 0.035500 16 H 0.032792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026359 3 C 0.038679 6 C -0.065038 9 C 0.026359 11 C 0.038679 14 C -0.065038 Electronic spatial extent (au): = 735.8180 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3806 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3019 YY= -41.7998 ZZ= -38.3910 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9689 ZZ= 0.4399 XY= -0.1592 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2403 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9282 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1569 XYZ= -0.7347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9660 YYYY= -702.8253 ZZZZ= -250.2974 XXXY= -34.7291 XXXZ= 0.0000 YYYX= -40.9901 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1783 XXZZ= -62.3071 YYZZ= -134.0285 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5277 N-N= 2.187382887175D+02 E-N=-9.757276578810D+02 KE= 2.312793207095D+02 Symmetry A KE= 1.166988399739D+02 Symmetry B KE= 1.145804807356D+02 Exact polarizability: 56.401 9.130 52.090 0.000 0.000 59.713 Approx polarizability: 52.520 6.860 38.202 0.000 0.000 50.329 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3051 -0.8781 -0.0037 0.0016 0.0062 1.4037 Low frequencies --- 63.6546 98.2280 113.3915 Diagonal vibrational polarizability: 0.5935131 4.1686530 2.1095763 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.2448083 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 63.6546 98.2280 113.3915 Red. masses -- 2.4697 2.2027 2.1780 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0255 0.0133 Raman Activ -- 17.1683 6.2217 4.3551 Depolar (P) -- 0.7420 0.7500 0.7409 Depolar (U) -- 0.8519 0.8571 0.8512 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.08 -0.01 0.12 0.12 0.01 0.13 0.07 2 1 0.04 -0.21 -0.26 -0.01 0.38 0.27 0.00 0.28 0.25 3 6 -0.02 0.01 -0.04 -0.03 0.03 0.07 0.10 -0.03 -0.07 4 1 -0.09 0.01 -0.06 -0.03 -0.05 0.10 0.29 -0.04 0.01 5 1 -0.02 0.04 0.03 -0.03 0.02 0.08 0.10 -0.17 -0.22 6 6 0.06 0.20 0.11 0.03 -0.13 -0.03 -0.06 0.12 0.00 7 1 0.05 0.40 0.29 0.04 -0.40 -0.18 -0.05 -0.02 -0.18 8 1 0.10 0.20 0.08 0.05 -0.08 -0.01 -0.13 0.25 0.13 9 6 -0.03 0.01 -0.08 -0.01 0.12 -0.12 -0.01 -0.13 0.07 10 1 -0.04 0.21 -0.26 -0.01 0.38 -0.27 0.00 -0.28 0.25 11 6 0.02 -0.01 -0.04 -0.03 0.03 -0.07 -0.10 0.03 -0.07 12 1 0.09 -0.01 -0.06 -0.03 -0.05 -0.10 -0.29 0.04 0.01 13 1 0.02 -0.04 0.03 -0.03 0.02 -0.08 -0.10 0.17 -0.22 14 6 -0.06 -0.20 0.11 0.03 -0.13 0.03 0.06 -0.12 0.00 15 1 -0.05 -0.40 0.29 0.04 -0.40 0.18 0.05 0.02 -0.18 16 1 -0.10 -0.20 0.08 0.05 -0.08 0.01 0.13 -0.25 0.13 4 5 6 A B A Frequencies -- 289.7652 386.6375 465.5271 Red. masses -- 2.1465 1.7107 2.1416 Frc consts -- 0.1062 0.1507 0.2735 IR Inten -- 0.0334 2.8053 0.4526 Raman Activ -- 3.3588 2.1894 5.1086 Depolar (P) -- 0.7405 0.7500 0.1285 Depolar (U) -- 0.8509 0.8571 0.2278 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.14 0.00 0.06 -0.04 0.06 0.13 0.06 0.01 2 1 0.08 -0.38 -0.03 0.06 -0.28 -0.04 0.12 0.05 0.03 3 6 0.13 -0.05 0.03 0.02 0.07 0.13 -0.03 0.05 0.10 4 1 0.28 0.06 0.03 -0.22 -0.03 0.09 -0.28 0.02 0.02 5 1 0.13 -0.23 -0.08 0.02 0.17 0.33 -0.03 0.11 0.37 6 6 -0.06 -0.01 -0.02 -0.05 -0.02 -0.02 -0.02 0.08 -0.11 7 1 -0.06 0.26 -0.03 -0.05 0.25 0.02 0.00 0.21 -0.31 8 1 -0.21 -0.14 -0.04 -0.16 -0.28 -0.13 -0.23 -0.01 -0.07 9 6 -0.08 0.14 0.00 0.06 -0.04 -0.06 -0.13 -0.06 0.01 10 1 -0.08 0.38 -0.03 0.06 -0.28 0.04 -0.12 -0.05 0.03 11 6 -0.13 0.05 0.03 0.02 0.07 -0.13 0.03 -0.05 0.10 12 1 -0.28 -0.06 0.03 -0.22 -0.03 -0.09 0.28 -0.02 0.02 13 1 -0.13 0.23 -0.08 0.02 0.17 -0.33 0.03 -0.11 0.37 14 6 0.06 0.01 -0.02 -0.05 -0.02 0.02 0.02 -0.08 -0.11 15 1 0.06 -0.26 -0.03 -0.05 0.25 -0.02 0.00 -0.21 -0.31 16 1 0.21 0.14 -0.04 -0.16 -0.28 0.13 0.23 0.01 -0.07 7 8 9 B A B Frequencies -- 483.6840 683.0917 729.2823 Red. masses -- 2.0143 1.4803 1.4004 Frc consts -- 0.2777 0.4070 0.4388 IR Inten -- 0.2445 8.0809 17.3758 Raman Activ -- 5.1382 22.6644 0.3656 Depolar (P) -- 0.7500 0.7079 0.7500 Depolar (U) -- 0.8571 0.8290 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.01 0.02 -0.03 0.12 0.04 -0.01 -0.09 -0.03 2 1 -0.10 -0.18 -0.09 -0.02 -0.14 -0.16 -0.02 0.08 0.16 3 6 0.06 0.11 -0.01 0.02 0.05 0.02 0.05 0.06 -0.01 4 1 0.23 0.09 0.06 0.17 -0.04 0.12 -0.25 0.09 -0.13 5 1 0.06 0.13 -0.24 0.02 -0.01 -0.13 0.04 0.28 0.21 6 6 0.02 -0.08 0.10 0.01 0.00 -0.03 -0.02 -0.01 0.04 7 1 0.00 -0.05 0.39 0.00 0.24 0.21 -0.01 -0.26 -0.06 8 1 0.23 -0.21 -0.09 0.08 -0.39 -0.33 0.02 0.32 0.25 9 6 -0.11 -0.01 -0.02 0.03 -0.12 0.04 -0.01 -0.09 0.03 10 1 -0.10 -0.18 0.09 0.02 0.14 -0.16 -0.02 0.08 -0.16 11 6 0.06 0.11 0.01 -0.02 -0.05 0.02 0.05 0.06 0.01 12 1 0.23 0.09 -0.06 -0.17 0.04 0.12 -0.25 0.09 0.13 13 1 0.06 0.13 0.24 -0.02 0.01 -0.13 0.04 0.28 -0.21 14 6 0.02 -0.08 -0.10 -0.01 0.00 -0.03 -0.02 -0.01 -0.04 15 1 0.00 -0.05 -0.39 0.00 -0.24 0.21 -0.01 -0.26 0.06 16 1 0.23 -0.21 0.09 -0.08 0.39 -0.33 0.02 0.32 -0.25 10 11 12 A B A Frequencies -- 878.1898 928.9991 1050.9521 Red. masses -- 2.3745 1.9775 1.3515 Frc consts -- 1.0789 1.0055 0.8795 IR Inten -- 0.1831 0.4113 2.9397 Raman Activ -- 15.7785 2.9062 2.2345 Depolar (P) -- 0.2007 0.7500 0.2654 Depolar (U) -- 0.3344 0.8571 0.4195 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.12 -0.09 0.07 -0.06 0.01 -0.01 0.00 2 1 0.08 -0.11 0.05 -0.10 -0.01 -0.02 0.03 0.14 -0.24 3 6 -0.05 -0.08 -0.17 0.10 -0.10 0.05 -0.11 -0.02 0.03 4 1 -0.32 -0.34 -0.13 -0.22 -0.30 0.04 0.23 0.01 0.12 5 1 -0.05 0.02 0.12 0.09 0.20 0.24 -0.10 -0.04 -0.33 6 6 -0.01 -0.04 0.06 -0.01 0.04 -0.06 0.04 -0.02 0.02 7 1 0.00 0.17 -0.02 -0.02 -0.10 0.21 0.06 0.18 -0.27 8 1 -0.19 -0.31 -0.02 0.30 0.04 -0.22 -0.28 -0.06 0.15 9 6 -0.07 -0.01 0.12 -0.09 0.07 0.06 -0.01 0.01 0.00 10 1 -0.08 0.11 0.05 -0.10 -0.01 0.02 -0.03 -0.14 -0.24 11 6 0.05 0.08 -0.17 0.10 -0.10 -0.05 0.11 0.02 0.03 12 1 0.32 0.34 -0.13 -0.22 -0.30 -0.04 -0.23 -0.01 0.12 13 1 0.05 -0.02 0.12 0.09 0.20 -0.24 0.10 0.04 -0.33 14 6 0.01 0.04 0.06 -0.01 0.04 0.06 -0.04 0.02 0.02 15 1 0.00 -0.17 -0.02 -0.02 -0.10 -0.21 -0.06 -0.18 -0.27 16 1 0.19 0.31 -0.02 0.30 0.04 0.22 0.28 0.06 0.15 13 14 15 B A B Frequencies -- 1072.5000 1077.2829 1108.3353 Red. masses -- 1.8485 3.0836 1.2250 Frc consts -- 1.2528 2.1085 0.8866 IR Inten -- 13.2242 0.5963 100.8388 Raman Activ -- 1.3666 13.0274 0.4314 Depolar (P) -- 0.7500 0.6606 0.7500 Depolar (U) -- 0.8571 0.7956 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 -0.06 0.05 -0.04 0.04 0.00 0.01 0.01 2 1 -0.02 -0.05 -0.09 0.05 0.02 0.09 -0.01 0.21 0.17 3 6 -0.01 0.04 0.17 0.06 0.27 -0.09 0.00 -0.01 -0.03 4 1 0.30 -0.02 0.30 0.03 0.35 -0.14 -0.06 0.00 -0.05 5 1 0.00 -0.22 -0.12 0.06 0.36 -0.17 0.00 0.02 0.02 6 6 0.00 -0.01 -0.06 0.01 -0.05 0.06 0.00 -0.08 -0.05 7 1 0.00 -0.03 0.02 0.01 0.10 -0.06 -0.02 0.49 0.34 8 1 0.09 0.41 0.17 -0.21 -0.03 0.19 -0.01 0.19 0.14 9 6 -0.02 -0.04 0.06 -0.05 0.04 0.04 0.00 0.01 -0.01 10 1 -0.02 -0.05 0.09 -0.05 -0.02 0.09 -0.01 0.21 -0.17 11 6 -0.01 0.04 -0.17 -0.06 -0.27 -0.09 0.00 -0.01 0.03 12 1 0.30 -0.02 -0.30 -0.03 -0.35 -0.14 -0.06 0.00 0.05 13 1 0.00 -0.22 0.12 -0.06 -0.36 -0.17 0.00 0.02 -0.02 14 6 0.00 -0.01 0.06 -0.01 0.05 0.06 0.00 -0.08 0.05 15 1 0.00 -0.03 -0.02 -0.01 -0.10 -0.06 -0.02 0.49 -0.34 16 1 0.09 0.41 -0.17 0.21 0.03 0.19 -0.01 0.19 -0.14 16 17 18 A B A Frequencies -- 1110.6951 1158.9408 1163.0742 Red. masses -- 1.2526 1.2154 1.1877 Frc consts -- 0.9105 0.9618 0.9466 IR Inten -- 43.0677 0.9484 0.6508 Raman Activ -- 2.8437 0.2464 8.5832 Depolar (P) -- 0.7497 0.7500 0.6730 Depolar (U) -- 0.8570 0.8571 0.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.04 -0.05 -0.02 0.00 -0.06 -0.04 2 1 -0.01 0.17 0.12 0.00 0.14 0.40 -0.02 0.46 0.31 3 6 0.00 -0.01 0.00 -0.01 0.02 0.02 -0.01 -0.01 0.01 4 1 -0.01 -0.04 0.01 0.04 0.17 -0.04 -0.01 0.08 -0.04 5 1 0.00 -0.03 0.01 -0.01 -0.28 0.08 -0.01 -0.04 -0.02 6 6 0.00 -0.08 -0.06 -0.04 0.05 -0.01 0.00 0.04 0.03 7 1 -0.02 0.47 0.33 -0.05 -0.10 0.23 0.00 0.13 0.08 8 1 0.01 0.29 0.18 0.22 -0.13 -0.25 0.01 -0.32 -0.21 9 6 0.00 -0.01 0.00 0.04 -0.05 0.02 0.00 0.06 -0.04 10 1 0.01 -0.17 0.12 0.00 0.14 -0.40 0.02 -0.46 0.31 11 6 0.00 0.01 0.00 -0.01 0.02 -0.02 0.01 0.01 0.01 12 1 0.01 0.04 0.01 0.04 0.17 0.04 0.01 -0.08 -0.04 13 1 0.00 0.03 0.01 -0.01 -0.28 -0.08 0.01 0.04 -0.02 14 6 0.00 0.08 -0.06 -0.04 0.05 0.01 0.00 -0.04 0.03 15 1 0.02 -0.47 0.33 -0.05 -0.10 -0.23 0.00 -0.13 0.08 16 1 -0.01 -0.29 0.18 0.22 -0.13 0.25 -0.01 0.32 -0.21 19 20 21 B A A Frequencies -- 1181.0190 1306.2949 1376.2672 Red. masses -- 1.3552 1.9528 1.1610 Frc consts -- 1.1137 1.9633 1.2956 IR Inten -- 6.9654 0.0132 0.5826 Raman Activ -- 1.6331 1.7000 21.3712 Depolar (P) -- 0.7500 0.5998 0.3739 Depolar (U) -- 0.8571 0.7498 0.5443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.07 -0.11 0.04 -0.06 0.00 0.05 0.02 2 1 -0.04 0.50 0.03 -0.09 0.19 -0.27 0.00 -0.05 -0.05 3 6 0.01 0.00 0.05 0.14 -0.03 0.01 -0.02 -0.06 0.00 4 1 0.04 -0.12 0.11 -0.15 -0.08 -0.06 -0.01 0.59 -0.34 5 1 0.01 0.17 -0.11 0.13 0.05 0.30 -0.03 -0.12 0.06 6 6 0.03 0.02 0.04 0.05 -0.04 0.05 -0.01 -0.02 0.01 7 1 0.04 0.18 -0.15 0.06 0.17 -0.23 -0.01 0.02 0.04 8 1 -0.16 -0.28 -0.06 -0.27 -0.12 0.15 -0.04 -0.04 0.00 9 6 -0.04 -0.06 0.07 0.11 -0.04 -0.06 0.00 -0.05 0.02 10 1 -0.04 0.50 -0.03 0.09 -0.19 -0.27 0.00 0.05 -0.05 11 6 0.01 0.00 -0.05 -0.14 0.03 0.01 0.02 0.06 0.00 12 1 0.04 -0.12 -0.11 0.15 0.08 -0.06 0.01 -0.59 -0.34 13 1 0.01 0.17 0.11 -0.13 -0.05 0.30 0.03 0.12 0.06 14 6 0.03 0.02 -0.04 -0.05 0.04 0.05 0.01 0.02 0.01 15 1 0.04 0.18 0.15 -0.06 -0.17 -0.23 0.01 -0.02 0.04 16 1 -0.16 -0.28 0.06 0.27 0.12 0.15 0.04 0.04 0.00 22 23 24 B A B Frequencies -- 1386.9964 1464.0534 1465.1946 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5798 IR Inten -- 0.6769 0.0428 1.3035 Raman Activ -- 11.2492 21.4599 25.8971 Depolar (P) -- 0.7500 0.3113 0.7500 Depolar (U) -- 0.8571 0.4748 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.04 -0.06 0.00 0.00 -0.06 0.00 -0.01 2 1 0.06 -0.02 0.09 -0.12 -0.32 0.47 -0.12 -0.34 0.49 3 6 -0.06 -0.01 -0.01 -0.01 -0.03 0.01 -0.01 0.02 -0.01 4 1 0.03 -0.20 0.13 0.01 0.04 -0.02 -0.03 -0.13 0.06 5 1 -0.06 0.47 -0.36 -0.01 0.19 -0.08 -0.02 -0.01 -0.05 6 6 -0.02 0.03 -0.04 0.08 0.01 -0.02 0.08 0.01 -0.01 7 1 -0.02 -0.07 0.09 0.10 0.18 -0.25 0.10 0.16 -0.24 8 1 0.18 0.08 -0.10 0.03 0.00 -0.01 0.01 0.00 0.01 9 6 0.07 -0.04 -0.04 0.06 0.00 0.00 -0.06 0.00 0.01 10 1 0.06 -0.02 -0.09 0.12 0.32 0.47 -0.12 -0.34 -0.49 11 6 -0.06 -0.01 0.01 0.01 0.03 0.01 -0.01 0.02 0.01 12 1 0.03 -0.20 -0.13 -0.01 -0.04 -0.02 -0.03 -0.13 -0.06 13 1 -0.06 0.47 0.36 0.01 -0.19 -0.08 -0.02 -0.01 0.05 14 6 -0.02 0.03 0.04 -0.08 -0.01 -0.02 0.08 0.01 0.01 15 1 -0.02 -0.07 -0.09 -0.10 -0.18 -0.25 0.10 0.16 0.24 16 1 0.18 0.08 0.10 -0.03 0.00 -0.01 0.01 0.00 -0.01 25 26 27 A B A Frequencies -- 1484.1478 1511.4929 1614.3917 Red. masses -- 1.2420 1.3230 1.1717 Frc consts -- 1.6119 1.7808 1.7993 IR Inten -- 1.0463 1.4531 2.2880 Raman Activ -- 6.8548 3.4819 11.0891 Depolar (P) -- 0.4926 0.7500 0.1590 Depolar (U) -- 0.6601 0.8571 0.2743 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.03 0.02 -0.01 -0.02 -0.02 -0.04 0.06 2 1 0.05 0.12 -0.15 0.03 0.05 -0.04 0.00 0.10 -0.16 3 6 0.04 -0.08 0.02 0.00 0.08 -0.08 0.01 0.02 0.00 4 1 0.00 0.04 -0.06 -0.05 -0.57 0.24 -0.17 0.02 -0.07 5 1 0.04 0.62 -0.20 0.00 -0.24 0.12 0.01 -0.17 -0.09 6 6 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.02 0.00 0.01 7 1 -0.02 -0.01 0.04 -0.03 -0.08 0.09 0.02 0.23 -0.34 8 1 0.09 0.02 -0.06 -0.06 -0.01 0.04 0.42 0.12 -0.15 9 6 -0.03 0.01 0.03 0.02 -0.01 0.02 0.02 0.04 0.06 10 1 -0.05 -0.12 -0.15 0.03 0.05 0.04 0.00 -0.10 -0.16 11 6 -0.04 0.08 0.02 0.00 0.08 0.08 -0.01 -0.02 0.00 12 1 0.00 -0.04 -0.06 -0.05 -0.57 -0.24 0.17 -0.02 -0.07 13 1 -0.04 -0.62 -0.20 0.00 -0.24 -0.12 -0.01 0.17 -0.09 14 6 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 15 1 0.02 0.01 0.04 -0.03 -0.08 -0.09 -0.02 -0.23 -0.34 16 1 -0.09 -0.02 -0.06 -0.06 -0.01 -0.04 -0.42 -0.12 -0.15 28 29 30 B B A Frequencies -- 1617.6881 1645.5744 1650.0088 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7288 1.7695 IR Inten -- 3.0634 15.8096 1.3076 Raman Activ -- 16.5136 17.8197 12.1470 Depolar (P) -- 0.7500 0.7500 0.6452 Depolar (U) -- 0.8571 0.8571 0.7844 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.07 -0.01 -0.01 0.00 -0.01 -0.02 0.01 2 1 0.00 -0.12 0.18 -0.01 0.00 0.02 0.00 0.05 -0.04 3 6 -0.01 -0.02 0.02 -0.04 -0.02 -0.04 -0.03 0.00 -0.05 4 1 0.05 0.03 0.02 0.48 0.04 0.13 0.46 0.05 0.11 5 1 -0.01 0.11 -0.05 -0.02 0.22 0.45 -0.02 0.15 0.46 6 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 1 -0.02 -0.24 0.36 0.00 0.02 -0.02 0.00 0.08 -0.10 8 1 -0.45 -0.13 0.16 0.02 0.01 -0.01 0.14 0.03 -0.05 9 6 0.02 0.04 0.07 -0.01 -0.01 0.00 0.01 0.02 0.01 10 1 0.00 -0.12 -0.18 -0.01 0.00 -0.02 0.00 -0.05 -0.04 11 6 -0.01 -0.02 -0.02 -0.04 -0.02 0.04 0.03 0.00 -0.05 12 1 0.05 0.03 -0.02 0.48 0.04 -0.13 -0.46 -0.05 0.11 13 1 -0.01 0.11 0.05 -0.02 0.22 -0.45 0.02 -0.15 0.46 14 6 0.02 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.01 15 1 -0.02 -0.24 -0.36 0.00 0.02 0.02 0.00 -0.08 -0.10 16 1 -0.45 -0.13 -0.16 0.02 0.01 0.01 -0.14 -0.03 -0.05 31 32 33 B A B Frequencies -- 1858.1658 1858.6693 3184.3026 Red. masses -- 4.0308 4.0963 1.0616 Frc consts -- 8.1998 8.3377 6.3424 IR Inten -- 8.7256 6.5721 15.8750 Raman Activ -- 12.3801 31.8348 44.2073 Depolar (P) -- 0.7500 0.0252 0.7500 Depolar (U) -- 0.8571 0.0492 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.14 0.20 -0.12 -0.14 0.20 0.00 0.00 0.00 2 1 -0.11 0.15 -0.23 -0.11 0.14 -0.22 0.00 0.00 0.00 3 6 0.01 0.02 -0.02 0.01 0.02 -0.03 -0.01 -0.02 -0.04 4 1 -0.04 0.06 -0.06 -0.01 0.06 -0.06 -0.21 0.28 0.54 5 1 0.01 -0.09 0.07 0.01 -0.06 0.10 0.30 -0.01 -0.01 6 6 0.14 0.12 -0.17 0.14 0.12 -0.17 0.00 0.00 0.00 7 1 0.14 -0.19 0.29 0.14 -0.19 0.29 -0.01 0.00 0.00 8 1 -0.34 0.01 -0.04 -0.34 0.01 -0.05 0.00 0.00 0.00 9 6 -0.12 -0.14 -0.20 0.12 0.14 0.20 0.00 0.00 0.00 10 1 -0.11 0.15 0.23 0.11 -0.14 -0.22 0.00 0.00 0.00 11 6 0.01 0.02 0.02 -0.01 -0.02 -0.03 -0.01 -0.02 0.04 12 1 -0.04 0.06 0.06 0.01 -0.06 -0.06 -0.21 0.28 -0.54 13 1 0.01 -0.09 -0.07 -0.01 0.06 0.10 0.30 -0.01 0.01 14 6 0.14 0.12 0.17 -0.14 -0.12 -0.17 0.00 0.00 0.00 15 1 0.14 -0.19 -0.29 -0.14 0.19 0.29 -0.01 0.00 0.00 16 1 -0.34 0.01 0.04 0.34 -0.01 -0.05 0.00 0.00 0.00 34 35 36 A A B Frequencies -- 3197.9017 3224.9178 3241.2963 Red. masses -- 1.0594 1.1020 1.0987 Frc consts -- 6.3834 6.7524 6.8007 IR Inten -- 51.7323 7.0801 27.2748 Raman Activ -- 185.2809 103.9961 24.5501 Depolar (P) -- 0.0848 0.7467 0.7500 Depolar (U) -- 0.1564 0.8550 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.01 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 -0.01 3 6 -0.02 -0.02 -0.04 -0.06 0.01 0.03 -0.06 0.01 0.02 4 1 -0.19 0.25 0.48 0.11 -0.17 -0.34 0.08 -0.13 -0.24 5 1 0.40 -0.01 -0.01 0.58 0.00 0.00 0.63 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.01 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.01 11 6 0.02 0.02 -0.04 0.06 -0.01 0.03 -0.06 0.01 -0.02 12 1 0.19 -0.25 0.48 -0.11 0.17 -0.34 0.08 -0.13 0.24 13 1 -0.40 0.01 -0.01 -0.58 0.00 0.00 0.63 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 37 38 39 A B B Frequencies -- 3303.1786 3304.8821 3316.4505 Red. masses -- 1.0702 1.0688 1.0853 Frc consts -- 6.8802 6.8780 7.0331 IR Inten -- 2.0864 37.2459 6.3894 Raman Activ -- 21.0933 20.7531 6.3433 Depolar (P) -- 0.5725 0.7500 0.7500 Depolar (U) -- 0.7282 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 -0.04 0.00 0.00 2 1 0.53 -0.01 0.05 0.50 -0.01 0.05 0.45 -0.01 0.04 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.03 0.01 -0.02 -0.03 0.01 -0.01 -0.03 5 1 0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 6 6 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.03 0.01 -0.02 7 1 0.30 0.00 0.02 0.32 0.00 0.02 -0.46 0.01 -0.03 8 1 -0.14 0.17 -0.26 -0.15 0.18 -0.28 0.11 -0.13 0.20 9 6 0.04 0.00 -0.01 -0.04 0.00 0.01 -0.04 0.00 0.00 10 1 -0.53 0.01 0.05 0.50 -0.01 -0.05 0.45 -0.01 -0.04 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.01 -0.01 0.03 13 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.03 0.01 0.02 15 1 -0.30 0.00 0.02 0.32 0.00 -0.02 -0.46 0.01 0.03 16 1 0.14 -0.17 -0.26 -0.15 0.18 0.28 0.11 -0.13 -0.20 40 41 42 A A B Frequencies -- 3316.5624 3385.4822 3385.8651 Red. masses -- 1.0835 1.1138 1.1138 Frc consts -- 7.0222 7.5217 7.5232 IR Inten -- 2.6028 9.9786 32.0144 Raman Activ -- 224.2365 78.1538 48.4199 Depolar (P) -- 0.1378 0.5337 0.7500 Depolar (U) -- 0.2422 0.6959 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.43 -0.01 0.04 0.12 0.00 0.01 -0.12 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 6 6 0.03 0.02 -0.02 -0.05 0.02 -0.04 0.05 -0.02 0.04 7 1 -0.48 0.01 -0.03 0.42 0.00 0.02 -0.42 0.00 -0.02 8 1 0.12 -0.14 0.21 0.21 -0.28 0.42 -0.21 0.28 -0.42 9 6 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.43 0.01 0.04 -0.12 0.00 0.01 -0.12 0.00 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 14 6 -0.03 -0.02 -0.02 0.05 -0.02 -0.04 0.05 -0.02 -0.04 15 1 0.48 -0.01 -0.03 -0.42 0.00 0.02 -0.42 0.00 0.02 16 1 -0.12 0.14 0.21 -0.21 0.28 0.42 -0.21 0.28 0.42 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 314.15993 825.360231011.67676 X 0.13272 0.00000 0.99115 Y 0.99115 0.00000 -0.13272 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27570 0.10494 0.08561 Rotational constants (GHZ): 5.74466 2.18661 1.78391 Zero-point vibrational energy 401604.5 (Joules/Mol) 95.98579 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.58 141.33 163.14 416.91 556.28 (Kelvin) 669.79 695.91 982.82 1049.27 1263.52 1336.62 1512.08 1543.09 1549.97 1594.65 1598.04 1667.46 1673.40 1699.22 1879.46 1980.14 1995.58 2106.44 2108.09 2135.36 2174.70 2322.75 2327.49 2367.61 2373.99 2673.48 2674.21 4581.50 4601.06 4639.93 4663.50 4752.53 4754.98 4771.63 4771.79 4870.95 4871.50 Zero-point correction= 0.152963 (Hartree/Particle) Thermal correction to Energy= 0.159873 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122191 Sum of electronic and zero-point Energies= -231.538704 Sum of electronic and thermal Energies= -231.531794 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569476 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.296 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.687 Vibrational 98.544 17.367 16.480 Vibration 1 0.597 1.972 4.341 Vibration 2 0.604 1.950 3.489 Vibration 3 0.607 1.938 3.210 Vibration 4 0.686 1.693 1.475 Vibration 5 0.755 1.499 1.013 Vibration 6 0.823 1.327 0.750 Vibration 7 0.840 1.286 0.700 Q Log10(Q) Ln(Q) Total Bot 0.625443D-56 -56.203812 -129.414061 Total V=0 0.142618D+15 14.154174 32.591189 Vib (Bot) 0.233429D-68 -68.631844 -158.030662 Vib (Bot) 1 0.324270D+01 0.510906 1.176405 Vib (Bot) 2 0.209001D+01 0.320148 0.737169 Vib (Bot) 3 0.180491D+01 0.256457 0.590513 Vib (Bot) 4 0.660044D+00 -0.180427 -0.415449 Vib (Bot) 5 0.465454D+00 -0.332123 -0.764742 Vib (Bot) 6 0.363692D+00 -0.439266 -1.011448 Vib (Bot) 7 0.344682D+00 -0.462581 -1.065132 Vib (V=0) 0.532282D+02 1.726142 3.974589 Vib (V=0) 1 0.378102D+01 0.577609 1.329993 Vib (V=0) 2 0.264899D+01 0.423080 0.974177 Vib (V=0) 3 0.237289D+01 0.375277 0.864108 Vib (V=0) 4 0.132804D+01 0.123213 0.283708 Vib (V=0) 5 0.118312D+01 0.073027 0.168152 Vib (V=0) 6 0.111828D+01 0.048551 0.111793 Vib (V=0) 7 0.110729D+01 0.044263 0.101919 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916715D+05 4.962234 11.425967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014615 0.000007092 0.000002983 2 1 0.000003528 -0.000002593 0.000001128 3 6 0.000009264 -0.000004938 -0.000002029 4 1 -0.000004070 0.000001329 -0.000000556 5 1 -0.000001418 0.000001254 -0.000002355 6 6 -0.000005295 -0.000006969 -0.000000125 7 1 0.000002301 0.000001716 -0.000001495 8 1 0.000002849 0.000003111 0.000000020 9 6 0.000014617 0.000007088 -0.000002983 10 1 -0.000003528 -0.000002593 -0.000001128 11 6 -0.000009265 -0.000004936 0.000002029 12 1 0.000004070 0.000001328 0.000000556 13 1 0.000001419 0.000001253 0.000002355 14 6 0.000005294 -0.000006970 0.000000125 15 1 -0.000002301 0.000001716 0.000001495 16 1 -0.000002849 0.000003111 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014617 RMS 0.000004744 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010278 RMS 0.000003235 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00209 0.00348 0.02404 0.02462 Eigenvalues --- 0.03666 0.03731 0.04755 0.05155 0.05163 Eigenvalues --- 0.05230 0.05245 0.05293 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19304 0.20062 Eigenvalues --- 0.22581 0.24560 0.29870 0.33081 0.33099 Eigenvalues --- 0.36335 0.36336 0.37264 0.37522 0.38898 Eigenvalues --- 0.38925 0.39522 0.39528 0.39969 0.39980 Eigenvalues --- 0.74335 0.74429 Angle between quadratic step and forces= 47.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R3 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R4 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R5 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R6 2.93063 0.00001 0.00000 0.00000 0.00000 2.93062 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.85025 0.00001 0.00000 0.00003 0.00003 2.85028 R11 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R12 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R13 2.05025 0.00000 0.00000 -0.00001 -0.00001 2.05025 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 A1 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A2 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A5 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A6 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A7 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A8 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A9 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A10 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A11 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.01272 -0.00001 0.00000 -0.00003 -0.00003 2.01268 A14 2.08924 0.00000 0.00000 0.00002 0.00002 2.08927 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 1.95548 0.00001 0.00000 0.00004 0.00004 1.95551 A17 1.89175 0.00000 0.00000 0.00001 0.00001 1.89176 A18 1.91201 0.00000 0.00000 0.00001 0.00001 1.91201 A19 1.90755 -0.00001 0.00000 -0.00004 -0.00004 1.90751 A20 1.91958 0.00000 0.00000 -0.00002 -0.00002 1.91956 A21 1.87556 0.00000 0.00000 0.00000 0.00000 1.87555 A22 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A23 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A24 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 D1 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 D2 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 D3 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D4 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D5 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D6 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D7 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D8 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D9 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D10 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 D11 1.11997 0.00000 0.00000 0.00003 0.00003 1.12000 D12 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D13 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D14 -3.05695 0.00000 0.00000 0.00002 0.00002 -3.05694 D15 -0.95069 0.00000 0.00000 0.00000 0.00000 -0.95069 D16 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D17 -1.01535 0.00000 0.00000 0.00003 0.00003 -1.01532 D18 1.09091 0.00000 0.00000 0.00001 0.00001 1.09092 D19 3.13252 0.00000 0.00000 0.00002 0.00002 3.13254 D20 0.97929 0.00000 0.00000 -0.00005 -0.00005 0.97924 D21 -1.11779 0.00000 0.00000 -0.00006 -0.00006 -1.11785 D22 3.11029 0.00000 0.00000 -0.00002 -0.00002 3.11027 D23 -2.16308 0.00000 0.00000 -0.00001 -0.00001 -2.16310 D24 2.02302 0.00000 0.00000 -0.00003 -0.00003 2.02299 D25 -0.03208 0.00000 0.00000 0.00001 0.00001 -0.03207 D26 -3.13670 0.00000 0.00000 0.00007 0.00007 -3.13664 D27 0.00199 0.00000 0.00000 -0.00004 -0.00004 0.00195 D28 0.00570 0.00000 0.00000 0.00003 0.00003 0.00573 D29 -3.13879 0.00000 0.00000 -0.00008 -0.00008 -3.13886 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000167 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-2.172956D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,11) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.087 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0849 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,11) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,11) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,11) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 115.3201 -DE/DX = 0.0 ! ! A14 A(10,9,14) 119.7048 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(3,11,9) 112.0405 -DE/DX = 0.0 ! ! A17 A(3,11,12) 108.389 -DE/DX = 0.0 ! ! A18 A(3,11,13) 109.5498 -DE/DX = 0.0 ! ! A19 A(9,11,12) 109.2943 -DE/DX = 0.0 ! ! A20 A(9,11,13) 109.9836 -DE/DX = 0.0 ! ! A21 A(12,11,13) 107.4615 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8623 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.8382 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2993 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9106 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) -123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,11,9) 64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,11,12) -175.1506 -DE/DX = 0.0 ! ! D13 D(1,3,11,13) -58.1754 -DE/DX = 0.0 ! ! D14 D(4,3,11,9) -175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,11,12) -54.4705 -DE/DX = 0.0 ! ! D16 D(4,3,11,13) 62.5047 -DE/DX = 0.0 ! ! D17 D(5,3,11,9) -58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,11,12) 62.5047 -DE/DX = 0.0 ! ! D19 D(5,3,11,13) 179.4799 -DE/DX = 0.0 ! ! D20 D(10,9,11,3) 56.1091 -DE/DX = 0.0 ! ! D21 D(10,9,11,12) -64.0448 -DE/DX = 0.0 ! ! D22 D(10,9,11,13) 178.2065 -DE/DX = 0.0 ! ! D23 D(14,9,11,3) -123.9356 -DE/DX = 0.0 ! ! D24 D(14,9,11,12) 115.9106 -DE/DX = 0.0 ! ! D25 D(14,9,11,13) -1.8382 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -179.7198 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) 0.1143 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 0.3267 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -179.8392 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|21-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Op tFreq of TS||0,1|C,-1.511600017,0.1105200341,-0.2567011435|H,-1.537415 8734,0.2155843903,-1.3280801277|C,-0.7318121536,-1.0740939331,0.256678 2656|H,-1.2117373207,-1.9911418519,-0.0752426148|H,-0.7359589177,-1.07 87365702,1.3416070981|C,-2.1373071917,0.9866073191,0.4995547889|H,-2.1 305780165,0.9176089328,1.571908286|H,-2.6806345804,1.8114082779,0.0795 116703|C,1.5116241988,0.1101875179,0.2567016952|H,1.5374630763,0.21524 08623,1.3280812043|C,0.7315767744,-1.0742529842,-0.2566836315|H,1.2113 009807,-1.9914077034,0.0752326673|H,0.7357225217,-1.0788911098,-1.3416 124872|C,2.1375233325,0.9861414511,-0.4995498607|H,2.1307790387,0.9171 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36,0.00000530,0.00000697,0.00000012,-0.00000230,-0.00000172,0.00000149 ,-0.00000285,-0.00000311,-0.00000002,-0.00001462,-0.00000709,0.0000029 8,0.00000353,0.00000259,0.00000113,0.00000926,0.00000494,-0.00000203,- 0.00000407,-0.00000133,-0.00000056,-0.00000142,-0.00000125,-0.00000236 ,-0.00000529,0.00000697,-0.00000012,0.00000230,-0.00000172,-0.00000149 ,0.00000285,-0.00000311,0.00000002|||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 21 12:49:56 2015.