Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2660. 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 01-Mar-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk Default route: MaxDisk=10GB -------------------------------------- # opt freq rhf/3-21g geom=connectivity -------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50873 0.08326 0.31744 H 1.55916 0.13049 1.39258 C 0.73846 -1.08727 -0.23979 H 1.2063 -2.013 0.08476 H 0.76709 -1.06964 -1.32418 C 2.09299 1.0155 -0.40443 H 2.62617 1.83011 0.04742 H 2.0599 1.0056 -1.47887 C -1.50879 0.08224 -0.31744 H -1.55925 0.12945 -1.39258 C -2.09368 1.01408 0.40444 H -2.62741 1.82833 -0.04739 H -2.06058 1.00418 1.47888 C -0.73773 -1.08777 0.23978 H -1.20493 -2.01382 -0.08478 H -0.76637 -1.07018 1.32417 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) 1.508 estimate D2E/DX2 ! ! R3 R(1,6) 1.3159 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5521 estimate D2E/DX2 ! ! R7 R(6,7) 1.0733 estimate D2E/DX2 ! ! R8 R(6,8) 1.075 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3159 estimate D2E/DX2 ! ! R11 R(9,14) 1.508 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0868 estimate D2E/DX2 ! ! R15 R(14,16) 1.0849 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2585 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7099 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0306 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3266 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0752 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.8322 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5151 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.4729 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.5072 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8239 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8774 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.2984 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7099 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2585 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0306 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8239 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8773 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.2984 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.8322 estimate D2E/DX2 ! ! A20 A(3,14,15) 108.473 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.5072 estimate D2E/DX2 ! ! A22 A(9,14,15) 109.3267 estimate D2E/DX2 ! ! A23 A(9,14,16) 110.0751 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.515 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -60.3627 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -178.2498 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 59.7848 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 119.9847 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 2.0976 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -119.8678 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 0.125 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -179.6506 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 179.7633 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -0.0123 estimate D2E/DX2 ! ! D11 D(1,3,14,9) 66.5552 estimate D2E/DX2 ! ! D12 D(1,3,14,15) -172.799 estimate D2E/DX2 ! ! D13 D(1,3,14,16) -55.7356 estimate D2E/DX2 ! ! D14 D(4,3,14,9) -172.7991 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -52.1533 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 64.9101 estimate D2E/DX2 ! ! D17 D(5,3,14,9) -55.7357 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 64.9102 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -178.0264 estimate D2E/DX2 ! ! D20 D(10,9,11,12) 0.1249 estimate D2E/DX2 ! ! D21 D(10,9,11,13) -179.6506 estimate D2E/DX2 ! ! D22 D(14,9,11,12) 179.7634 estimate D2E/DX2 ! ! D23 D(14,9,11,13) -0.0122 estimate D2E/DX2 ! ! D24 D(10,9,14,3) 59.7849 estimate D2E/DX2 ! ! D25 D(10,9,14,15) -60.3627 estimate D2E/DX2 ! ! D26 D(10,9,14,16) -178.2497 estimate D2E/DX2 ! ! D27 D(11,9,14,3) -119.8679 estimate D2E/DX2 ! ! D28 D(11,9,14,15) 119.9846 estimate D2E/DX2 ! ! D29 D(11,9,14,16) 2.0975 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 1.508733 0.083257 0.317436 2 1 0 1.559161 0.130492 1.392576 3 6 0 0.738464 -1.087269 -0.239789 4 1 0 1.206295 -2.012997 0.084755 5 1 0 0.767094 -1.069641 -1.324180 6 6 0 2.092990 1.015503 -0.404431 7 1 0 2.626166 1.830112 0.047415 8 1 0 2.059898 1.005597 -1.478868 9 6 0 -1.508789 0.082236 -0.317435 10 1 0 -1.559250 0.129450 -1.392575 11 6 0 -2.093680 1.014075 0.404444 12 1 0 -2.627410 1.828328 -0.047392 13 1 0 -2.060580 1.004178 1.478880 14 6 0 -0.737725 -1.087774 0.239775 15 1 0 -1.204926 -2.013816 -0.084779 16 1 0 -0.766367 -1.070179 1.324167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077358 0.000000 3 C 1.507961 2.195701 0.000000 4 H 2.130702 2.535637 1.086815 0.000000 5 H 2.138716 3.073834 1.084912 1.751547 0.000000 6 C 1.315876 2.073030 2.506691 3.193328 2.636620 7 H 2.091189 2.415919 3.486691 4.097184 3.707558 8 H 2.093132 3.043310 2.767958 3.505063 2.449874 9 C 3.083586 3.512660 2.534545 3.453033 2.742262 10 H 3.512662 4.181095 2.844083 3.797476 2.618086 11 C 3.721743 3.885920 3.584930 4.489454 3.938787 12 H 4.504004 4.741680 4.457222 5.428677 4.642313 13 H 3.864847 3.724688 3.893921 4.660408 4.489277 14 C 2.534545 2.844083 1.552133 2.158537 2.170430 15 H 3.453033 3.797474 2.158537 2.417174 2.513254 16 H 2.742262 2.618085 2.170430 2.513254 3.060269 6 7 8 9 10 6 C 0.000000 7 H 1.073326 0.000000 8 H 1.074992 1.824835 0.000000 9 C 3.721743 4.504003 3.864848 0.000000 10 H 3.885920 4.741680 3.724690 1.077359 0.000000 11 C 4.264093 4.803159 4.560608 1.315876 2.073030 12 H 4.803159 5.254432 4.969594 2.091189 2.415920 13 H 4.560607 4.969592 5.072141 2.093131 3.043310 14 C 3.584930 4.457222 3.893922 1.507961 2.195701 15 H 4.489454 5.428676 4.660409 2.130703 2.535639 16 H 3.938787 4.642312 4.489279 2.138716 3.073835 11 12 13 14 15 11 C 0.000000 12 H 1.073327 0.000000 13 H 1.074991 1.824836 0.000000 14 C 2.506691 3.486693 2.767958 0.000000 15 H 3.193328 4.097186 3.505062 1.086815 0.000000 16 H 2.636620 3.707560 2.449874 1.084913 1.751546 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 0.000000 1.541793 -0.085318 2 1 0 -1.041720 1.812514 -0.132543 3 6 0 0.386609 0.672913 1.084949 4 1 0 0.165269 1.197234 2.010834 5 1 0 1.453664 0.477673 1.067338 6 6 0 0.826763 1.965218 -1.017361 7 1 0 0.494434 2.580271 -1.831792 8 1 0 1.871367 1.711619 -1.007460 9 6 0 0.000000 -1.541793 -0.085318 10 1 0 1.041720 -1.812514 -0.132543 11 6 0 -0.826763 -1.965218 -1.017361 12 1 0 -0.494434 -2.580271 -1.831792 13 1 0 -1.871367 -1.711619 -1.007460 14 6 0 -0.386609 -0.672913 1.084949 15 1 0 -0.165269 -1.197234 2.010834 16 1 0 -1.453664 -0.477673 1.067338 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5718568 2.2566622 1.8155529 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 219.1286186149 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= 6.32D-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) = -231.691609155 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (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 -- -11.16968 -11.16943 -11.16864 -11.16844 -11.15424 Alpha occ. eigenvalues -- -11.15424 -1.09884 -1.04764 -0.97675 -0.86520 Alpha occ. eigenvalues -- -0.75752 -0.75500 -0.64778 -0.63611 -0.60035 Alpha occ. eigenvalues -- -0.59590 -0.55547 -0.52061 -0.50157 -0.47273 Alpha occ. eigenvalues -- -0.46653 -0.36015 -0.35718 Alpha virt. eigenvalues -- 0.19307 0.19307 0.28420 0.28935 0.30624 Alpha virt. eigenvalues -- 0.32674 0.33144 0.35986 0.36211 0.37616 Alpha virt. eigenvalues -- 0.38421 0.38674 0.43747 0.50260 0.52782 Alpha virt. eigenvalues -- 0.59444 0.61904 0.84860 0.89947 0.93244 Alpha virt. eigenvalues -- 0.94416 0.94975 1.01843 1.02647 1.05381 Alpha virt. eigenvalues -- 1.08899 1.09175 1.11897 1.12263 1.14777 Alpha virt. eigenvalues -- 1.19774 1.22866 1.28093 1.30641 1.34592 Alpha virt. eigenvalues -- 1.34980 1.37130 1.40163 1.40353 1.44180 Alpha virt. eigenvalues -- 1.46273 1.48905 1.62433 1.62961 1.66480 Alpha virt. eigenvalues -- 1.71877 1.77656 1.97628 2.18433 2.27196 Alpha virt. eigenvalues -- 2.48395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267534 0.398220 0.268463 -0.048535 -0.050075 0.548492 2 H 0.398220 0.462195 -0.041338 -0.000383 0.002265 -0.040357 3 C 0.268463 -0.041338 5.459519 0.387651 0.391177 -0.078532 4 H -0.048535 -0.000383 0.387651 0.504364 -0.023281 0.000839 5 H -0.050075 0.002265 0.391177 -0.023281 0.500473 0.001906 6 C 0.548492 -0.040357 -0.078532 0.000839 0.001906 5.186185 7 H -0.051173 -0.002168 0.002623 -0.000063 0.000055 0.396289 8 H -0.054802 0.002326 -0.001995 0.000069 0.002353 0.399841 9 C 0.001240 0.000150 -0.091470 0.003916 -0.001449 0.000795 10 H 0.000150 0.000014 -0.000245 -0.000031 0.001940 0.000032 11 C 0.000795 0.000032 0.000759 -0.000048 0.000109 -0.000029 12 H 0.000007 0.000001 -0.000071 0.000001 0.000000 0.000008 13 H 0.000051 0.000032 -0.000004 0.000000 0.000005 0.000001 14 C -0.091470 -0.000245 0.247005 -0.044798 -0.041258 0.000759 15 H 0.003916 -0.000031 -0.044798 -0.001512 -0.001052 -0.000048 16 H -0.001449 0.001940 -0.041258 -0.001052 0.002897 0.000109 7 8 9 10 11 12 1 C -0.051173 -0.054802 0.001240 0.000150 0.000795 0.000007 2 H -0.002168 0.002326 0.000150 0.000014 0.000032 0.000001 3 C 0.002623 -0.001995 -0.091470 -0.000245 0.000759 -0.000071 4 H -0.000063 0.000069 0.003916 -0.000031 -0.000048 0.000001 5 H 0.000055 0.002353 -0.001449 0.001940 0.000109 0.000000 6 C 0.396289 0.399841 0.000795 0.000032 -0.000029 0.000008 7 H 0.467601 -0.021814 0.000007 0.000001 0.000008 0.000000 8 H -0.021814 0.471647 0.000051 0.000032 0.000001 0.000000 9 C 0.000007 0.000051 5.267534 0.398220 0.548492 -0.051173 10 H 0.000001 0.000032 0.398220 0.462195 -0.040357 -0.002168 11 C 0.000008 0.000001 0.548492 -0.040357 5.186185 0.396289 12 H 0.000000 0.000000 -0.051173 -0.002168 0.396289 0.467601 13 H 0.000000 0.000000 -0.054802 0.002326 0.399841 -0.021814 14 C -0.000071 -0.000004 0.268463 -0.041338 -0.078532 0.002623 15 H 0.000001 0.000000 -0.048535 -0.000383 0.000839 -0.000063 16 H 0.000000 0.000005 -0.050075 0.002265 0.001906 0.000055 13 14 15 16 1 C 0.000051 -0.091470 0.003916 -0.001449 2 H 0.000032 -0.000245 -0.000031 0.001940 3 C -0.000004 0.247005 -0.044798 -0.041258 4 H 0.000000 -0.044798 -0.001512 -0.001052 5 H 0.000005 -0.041258 -0.001052 0.002897 6 C 0.000001 0.000759 -0.000048 0.000109 7 H 0.000000 -0.000071 0.000001 0.000000 8 H 0.000000 -0.000004 0.000000 0.000005 9 C -0.054802 0.268463 -0.048535 -0.050075 10 H 0.002326 -0.041338 -0.000383 0.002265 11 C 0.399841 -0.078532 0.000839 0.001906 12 H -0.021814 0.002623 -0.000063 0.000055 13 H 0.471647 -0.001995 0.000069 0.002353 14 C -0.001995 5.459519 0.387651 0.391177 15 H 0.000069 0.387651 0.504364 -0.023281 16 H 0.002353 0.391177 -0.023281 0.500473 Mulliken charges: 1 1 C -0.191365 2 H 0.217349 3 C -0.457486 4 H 0.222863 5 H 0.213934 6 C -0.416289 7 H 0.208705 8 H 0.202290 9 C -0.191365 10 H 0.217349 11 C -0.416289 12 H 0.208705 13 H 0.202290 14 C -0.457486 15 H 0.222863 16 H 0.213934 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025983 3 C -0.020689 6 C -0.005294 9 C 0.025983 11 C -0.005294 14 C -0.020689 Electronic spatial extent (au): = 726.1266 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3669 Tot= 0.3669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6596 YY= -41.5728 ZZ= -38.2400 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1645 YY= -2.7486 ZZ= 0.5841 XY= -1.4497 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.9634 XYY= 0.0000 XXY= 0.0000 XXZ= -1.5836 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.1851 XYZ= -2.0087 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -137.5533 YYYY= -637.2384 ZZZZ= -257.1222 XXXY= -73.8058 XXXZ= 0.0000 YYYX= -92.6062 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -123.5792 XXZZ= -69.3168 YYZZ= -125.7350 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -23.4676 N-N= 2.191286186149D+02 E-N=-9.765153128719D+02 KE= 2.312748593407D+02 Symmetry A KE= 1.166877217145D+02 Symmetry B KE= 1.145871376262D+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 0.000174961 0.000366040 -0.000100197 2 1 -0.000009723 0.000056869 -0.000342480 3 6 0.000013867 -0.000004830 0.000024335 4 1 -0.000015542 0.000029730 -0.000002715 5 1 0.000006782 -0.000000650 0.000040189 6 6 -0.000018692 -0.000370976 -0.000006357 7 1 0.000010895 -0.000007167 -0.000027191 8 1 0.000017492 -0.000068954 0.000356818 9 6 -0.000175209 0.000365919 0.000100202 10 1 0.000009684 0.000056872 0.000342481 11 6 0.000018944 -0.000370964 0.000006353 12 1 -0.000010890 -0.000007175 0.000027191 13 1 -0.000017445 -0.000068962 -0.000356818 14 6 -0.000013864 -0.000004839 -0.000024335 15 1 0.000015522 0.000029741 0.000002715 16 1 -0.000006782 -0.000000654 -0.000040189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000370976 RMS 0.000154132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000641162 RMS 0.000192590 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 0.00661 0.00661 0.01727 0.01727 Eigenvalues --- 0.03202 0.03202 0.03202 0.03202 0.04148 Eigenvalues --- 0.04148 0.05426 0.05426 0.09192 0.09192 Eigenvalues --- 0.12736 0.12736 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27471 0.31556 0.31556 Eigenvalues --- 0.35183 0.35183 0.35407 0.35407 0.36315 Eigenvalues --- 0.36315 0.36606 0.36606 0.36813 0.36813 Eigenvalues --- 0.62970 0.62970 RFO step: Lambda=-3.69965927D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02200906 RMS(Int)= 0.00015643 Iteration 2 RMS(Cart)= 0.00022866 RMS(Int)= 0.00000147 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000147 ClnCor: largest displacement from symmetrization is 6.88D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00034 0.00000 -0.00094 -0.00094 2.03498 R2 2.84963 0.00003 0.00000 0.00008 0.00008 2.84972 R3 2.48665 -0.00049 0.00000 -0.00078 -0.00078 2.48587 R4 2.05378 -0.00003 0.00000 -0.00009 -0.00009 2.05369 R5 2.05019 -0.00004 0.00000 -0.00011 -0.00011 2.05007 R6 2.93311 0.00019 0.00000 0.00069 0.00069 2.93379 R7 2.02829 -0.00001 0.00000 -0.00003 -0.00003 2.02826 R8 2.03144 -0.00036 0.00000 -0.00097 -0.00097 2.03047 R9 2.03591 -0.00034 0.00000 -0.00094 -0.00094 2.03498 R10 2.48665 -0.00049 0.00000 -0.00078 -0.00078 2.48587 R11 2.84963 0.00003 0.00000 0.00008 0.00008 2.84972 R12 2.02829 -0.00001 0.00000 -0.00003 -0.00003 2.02826 R13 2.03144 -0.00036 0.00000 -0.00097 -0.00097 2.03047 R14 2.05378 -0.00003 0.00000 -0.00009 -0.00009 2.05369 R15 2.05019 -0.00004 0.00000 -0.00011 -0.00011 2.05007 A1 2.01164 0.00008 0.00000 0.00049 0.00049 2.01213 A2 2.08933 -0.00005 0.00000 -0.00031 -0.00031 2.08902 A3 2.18220 -0.00003 0.00000 -0.00015 -0.00016 2.18204 A4 1.90811 -0.00015 0.00000 -0.00083 -0.00083 1.90728 A5 1.92117 -0.00025 0.00000 -0.00059 -0.00060 1.92058 A6 1.95184 0.00064 0.00000 0.00320 0.00320 1.95504 A7 1.87649 0.00008 0.00000 -0.00057 -0.00057 1.87592 A8 1.89321 -0.00029 0.00000 -0.00197 -0.00197 1.89124 A9 1.91126 -0.00007 0.00000 0.00060 0.00060 1.91186 A10 2.12623 0.00007 0.00000 0.00045 0.00045 2.12668 A11 2.12716 -0.00009 0.00000 -0.00059 -0.00059 2.12658 A12 2.02979 0.00002 0.00000 0.00014 0.00014 2.02993 A13 2.08933 -0.00005 0.00000 -0.00031 -0.00031 2.08902 A14 2.01164 0.00008 0.00000 0.00049 0.00049 2.01213 A15 2.18220 -0.00003 0.00000 -0.00015 -0.00016 2.18204 A16 2.12623 0.00007 0.00000 0.00045 0.00045 2.12668 A17 2.12716 -0.00009 0.00000 -0.00059 -0.00059 2.12658 A18 2.02979 0.00002 0.00000 0.00014 0.00014 2.02993 A19 1.95184 0.00064 0.00000 0.00320 0.00320 1.95504 A20 1.89321 -0.00029 0.00000 -0.00197 -0.00197 1.89124 A21 1.91126 -0.00007 0.00000 0.00060 0.00060 1.91186 A22 1.90811 -0.00015 0.00000 -0.00083 -0.00083 1.90728 A23 1.92117 -0.00025 0.00000 -0.00059 -0.00060 1.92058 A24 1.87649 0.00008 0.00000 -0.00057 -0.00057 1.87592 D1 -1.05353 -0.00009 0.00000 -0.01369 -0.01369 -1.06722 D2 -3.11105 0.00004 0.00000 -0.01215 -0.01215 -3.12320 D3 1.04344 -0.00014 0.00000 -0.01468 -0.01468 1.02877 D4 2.09413 -0.00018 0.00000 -0.01884 -0.01884 2.07528 D5 0.03661 -0.00005 0.00000 -0.01730 -0.01730 0.01930 D6 -2.09209 -0.00023 0.00000 -0.01983 -0.01983 -2.11192 D7 0.00218 -0.00003 0.00000 -0.00232 -0.00232 -0.00014 D8 -3.13549 -0.00009 0.00000 -0.00388 -0.00388 -3.13938 D9 3.13746 0.00006 0.00000 0.00305 0.00305 3.14051 D10 -0.00021 0.00001 0.00000 0.00148 0.00148 0.00127 D11 1.16161 -0.00001 0.00000 -0.01273 -0.01273 1.14888 D12 -3.01591 0.00002 0.00000 -0.01308 -0.01308 -3.02899 D13 -0.97277 -0.00008 0.00000 -0.01454 -0.01454 -0.98731 D14 -3.01591 0.00002 0.00000 -0.01308 -0.01308 -3.02899 D15 -0.91025 0.00005 0.00000 -0.01342 -0.01342 -0.92367 D16 1.13289 -0.00005 0.00000 -0.01489 -0.01489 1.11800 D17 -0.97277 -0.00008 0.00000 -0.01454 -0.01454 -0.98731 D18 1.13289 -0.00005 0.00000 -0.01489 -0.01489 1.11800 D19 -3.10715 -0.00015 0.00000 -0.01636 -0.01636 -3.12351 D20 0.00218 -0.00003 0.00000 -0.00232 -0.00232 -0.00014 D21 -3.13549 -0.00009 0.00000 -0.00388 -0.00388 -3.13938 D22 3.13746 0.00006 0.00000 0.00305 0.00305 3.14051 D23 -0.00021 0.00001 0.00000 0.00148 0.00148 0.00127 D24 1.04344 -0.00014 0.00000 -0.01468 -0.01468 1.02877 D25 -1.05353 -0.00009 0.00000 -0.01369 -0.01369 -1.06722 D26 -3.11105 0.00004 0.00000 -0.01215 -0.01215 -3.12320 D27 -2.09209 -0.00023 0.00000 -0.01983 -0.01983 -2.11192 D28 2.09413 -0.00018 0.00000 -0.01884 -0.01884 2.07528 D29 0.03661 -0.00005 0.00000 -0.01730 -0.01730 0.01930 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.068723 0.001800 NO RMS Displacement 0.021964 0.001200 NO Predicted change in Energy=-1.859554D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509613 0.091815 0.312666 2 1 0 1.546918 0.154651 1.387046 3 6 0 0.739375 -1.082097 -0.237556 4 1 0 1.206231 -2.005327 0.095237 5 1 0 0.771981 -1.072834 -1.321878 6 6 0 2.113048 1.006675 -0.414896 7 1 0 2.647582 1.823422 0.031412 8 1 0 2.096264 0.978775 -1.488879 9 6 0 -1.509675 0.090793 -0.312665 10 1 0 -1.547023 0.153617 -1.387044 11 6 0 -2.113731 1.005233 0.414908 12 1 0 -2.648821 1.821623 -0.031389 13 1 0 -2.096929 0.977332 1.488891 14 6 0 -0.738640 -1.082602 0.237542 15 1 0 -1.204868 -2.006145 -0.095262 16 1 0 -0.771252 -1.073375 1.321865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076863 0.000000 3 C 1.508005 2.195678 0.000000 4 H 2.130099 2.539753 1.086766 0.000000 5 H 2.138281 3.073357 1.084852 1.751095 0.000000 6 C 1.315465 2.072063 2.506271 3.186645 2.635419 7 H 2.091062 2.415368 3.486494 4.091563 3.706424 8 H 2.091990 3.041695 2.766614 3.493773 2.447594 9 C 3.083364 3.497979 2.537625 3.454888 2.752906 10 H 3.497979 4.155485 2.841818 3.799817 2.624158 11 C 3.738102 3.881868 3.594840 4.493085 3.957541 12 H 4.516987 4.732333 4.466986 5.433508 4.663167 13 H 3.895483 3.736951 3.907235 4.663625 4.509352 14 C 2.537625 2.841818 1.552497 2.157359 2.171143 15 H 3.454888 3.799817 2.157359 2.418614 2.506709 16 H 2.752906 2.624158 2.171143 2.506709 3.061200 6 7 8 9 10 6 C 0.000000 7 H 1.073310 0.000000 8 H 1.074477 1.824463 0.000000 9 C 3.738102 4.516987 3.895483 0.000000 10 H 3.881868 4.732333 3.736951 1.076863 0.000000 11 C 4.307463 4.846298 4.620517 1.315465 2.072063 12 H 4.846298 5.296775 5.034928 2.091062 2.415368 13 H 4.620517 5.034928 5.142956 2.091990 3.041695 14 C 3.594840 4.466986 3.907235 1.508005 2.195678 15 H 4.493085 5.433508 4.663625 2.130099 2.539753 16 H 3.957541 4.663167 4.509352 2.138281 3.073357 11 12 13 14 15 11 C 0.000000 12 H 1.073310 0.000000 13 H 1.074477 1.824463 0.000000 14 C 2.506271 3.486494 2.766614 0.000000 15 H 3.186645 4.091563 3.493773 1.086766 0.000000 16 H 2.635419 3.706424 2.447594 1.084852 1.751095 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 -0.262089 1.519241 -0.092812 2 1 0 -1.334624 1.592417 -0.155642 3 6 0 0.262089 0.730665 1.080842 4 1 0 -0.054947 1.208058 2.004229 5 1 0 1.346896 0.727054 1.071597 6 6 0 0.485229 2.098360 -1.007462 7 1 0 0.057031 2.647773 -1.824031 8 1 0 1.558053 2.045720 -0.979561 9 6 0 0.262089 -1.519241 -0.092812 10 1 0 1.334624 -1.592417 -0.155642 11 6 0 -0.485229 -2.098360 -1.007462 12 1 0 -0.057031 -2.647773 -1.824031 13 1 0 -1.558053 -2.045720 -0.979561 14 6 0 -0.262089 -0.730665 1.080842 15 1 0 0.054947 -1.208058 2.004229 16 1 0 -1.346896 -0.727054 1.071597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6283085 2.2296064 1.8031108 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 218.9491486492 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= 6.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996281 0.000000 0.000000 -0.086158 Ang= -9.89 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) = -231.691636538 A.U. after 10 cycles NFock= 10 Conv=0.69D-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 -0.000057979 -0.000107454 0.000125450 2 1 -0.000174614 0.000113268 0.000022137 3 6 -0.000248564 0.000000794 0.000086856 4 1 0.000048199 -0.000054157 -0.000014114 5 1 -0.000094879 0.000038570 -0.000023517 6 6 0.000195139 -0.000027157 -0.000089419 7 1 0.000014732 -0.000024020 -0.000003623 8 1 -0.000050476 0.000060029 -0.000062342 9 6 0.000058052 -0.000107413 -0.000125451 10 1 0.000174537 0.000113387 -0.000022136 11 6 -0.000195121 -0.000027291 0.000089419 12 1 -0.000014715 -0.000024030 0.000003623 13 1 0.000050435 0.000060062 0.000062343 14 6 0.000248564 0.000000964 -0.000086856 15 1 -0.000048162 -0.000054190 0.000014113 16 1 0.000094853 0.000038634 0.000023518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248564 RMS 0.000095293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000363444 RMS 0.000071995 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= -2.74D-05 DEPred=-1.86D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 5.0454D-01 2.1462D-01 Trust test= 1.47D+00 RLast= 7.15D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00150 0.00353 0.00661 0.01726 0.01844 Eigenvalues --- 0.03199 0.03202 0.03202 0.03326 0.04128 Eigenvalues --- 0.04262 0.05424 0.05513 0.09220 0.09263 Eigenvalues --- 0.12756 0.12787 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.21827 0.21963 Eigenvalues --- 0.22000 0.23374 0.29160 0.31556 0.31591 Eigenvalues --- 0.35183 0.35208 0.35407 0.35420 0.36315 Eigenvalues --- 0.36421 0.36606 0.36812 0.36813 0.39004 Eigenvalues --- 0.62970 0.66838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.44421724D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91026 -0.91026 Iteration 1 RMS(Cart)= 0.04080046 RMS(Int)= 0.00065256 Iteration 2 RMS(Cart)= 0.00089491 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000171 ClnCor: largest displacement from symmetrization is 2.22D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03498 0.00002 -0.00085 0.00026 -0.00060 2.03438 R2 2.84972 -0.00003 0.00008 -0.00019 -0.00011 2.84961 R3 2.48587 0.00017 -0.00071 0.00062 -0.00009 2.48578 R4 2.05369 0.00006 -0.00008 0.00035 0.00027 2.05396 R5 2.05007 0.00002 -0.00010 0.00013 0.00003 2.05010 R6 2.93379 -0.00036 0.00063 -0.00263 -0.00200 2.93179 R7 2.02826 -0.00001 -0.00003 -0.00006 -0.00009 2.02817 R8 2.03047 0.00006 -0.00089 0.00046 -0.00042 2.03004 R9 2.03498 0.00002 -0.00085 0.00026 -0.00060 2.03438 R10 2.48587 0.00017 -0.00071 0.00062 -0.00009 2.48578 R11 2.84972 -0.00003 0.00008 -0.00019 -0.00011 2.84961 R12 2.02826 -0.00001 -0.00003 -0.00006 -0.00009 2.02817 R13 2.03047 0.00006 -0.00089 0.00046 -0.00042 2.03004 R14 2.05369 0.00006 -0.00008 0.00035 0.00027 2.05396 R15 2.05007 0.00002 -0.00010 0.00013 0.00003 2.05010 A1 2.01213 0.00004 0.00044 0.00029 0.00073 2.01286 A2 2.08902 0.00005 -0.00029 0.00048 0.00019 2.08920 A3 2.18204 -0.00009 -0.00014 -0.00077 -0.00091 2.18113 A4 1.90728 0.00003 -0.00076 0.00089 0.00014 1.90741 A5 1.92058 -0.00001 -0.00054 -0.00023 -0.00078 1.91980 A6 1.95504 0.00002 0.00291 -0.00037 0.00254 1.95758 A7 1.87592 0.00002 -0.00052 0.00047 -0.00004 1.87588 A8 1.89124 -0.00003 -0.00179 -0.00009 -0.00189 1.88935 A9 1.91186 -0.00002 0.00054 -0.00062 -0.00008 1.91178 A10 2.12668 -0.00002 0.00041 -0.00029 0.00012 2.12680 A11 2.12658 0.00003 -0.00053 0.00049 -0.00004 2.12653 A12 2.02993 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A13 2.08902 0.00005 -0.00029 0.00048 0.00019 2.08920 A14 2.01213 0.00004 0.00044 0.00029 0.00073 2.01286 A15 2.18204 -0.00009 -0.00014 -0.00077 -0.00091 2.18113 A16 2.12668 -0.00002 0.00041 -0.00029 0.00012 2.12680 A17 2.12658 0.00003 -0.00053 0.00049 -0.00004 2.12653 A18 2.02993 -0.00002 0.00013 -0.00021 -0.00008 2.02985 A19 1.95504 0.00002 0.00291 -0.00037 0.00254 1.95758 A20 1.89124 -0.00003 -0.00179 -0.00009 -0.00189 1.88935 A21 1.91186 -0.00002 0.00054 -0.00062 -0.00008 1.91178 A22 1.90728 0.00003 -0.00076 0.00089 0.00014 1.90741 A23 1.92058 -0.00001 -0.00054 -0.00023 -0.00078 1.91980 A24 1.87592 0.00002 -0.00052 0.00047 -0.00004 1.87588 D1 -1.06722 -0.00008 -0.01246 -0.02271 -0.03517 -1.10239 D2 -3.12320 -0.00011 -0.01106 -0.02368 -0.03474 3.12525 D3 1.02877 -0.00009 -0.01336 -0.02246 -0.03582 0.99295 D4 2.07528 -0.00006 -0.01715 -0.02012 -0.03728 2.03800 D5 0.01930 -0.00009 -0.01575 -0.02110 -0.03685 -0.01754 D6 -2.11192 -0.00007 -0.01805 -0.01988 -0.03793 -2.14985 D7 -0.00014 0.00003 -0.00211 0.00260 0.00049 0.00035 D8 -3.13938 0.00007 -0.00354 0.00539 0.00186 -3.13752 D9 3.14051 0.00001 0.00277 -0.00009 0.00268 -3.13999 D10 0.00127 0.00006 0.00135 0.00270 0.00405 0.00532 D11 1.14888 -0.00005 -0.01158 -0.01813 -0.02971 1.11917 D12 -3.02899 -0.00003 -0.01190 -0.01731 -0.02921 -3.05820 D13 -0.98731 -0.00003 -0.01324 -0.01714 -0.03038 -1.01769 D14 -3.02899 -0.00003 -0.01190 -0.01731 -0.02921 -3.05820 D15 -0.92367 0.00000 -0.01222 -0.01649 -0.02871 -0.95238 D16 1.11800 -0.00001 -0.01356 -0.01632 -0.02988 1.08812 D17 -0.98731 -0.00003 -0.01324 -0.01714 -0.03038 -1.01769 D18 1.11800 -0.00001 -0.01356 -0.01632 -0.02988 1.08812 D19 -3.12351 -0.00002 -0.01489 -0.01615 -0.03105 3.12863 D20 -0.00014 0.00003 -0.00211 0.00260 0.00049 0.00035 D21 -3.13938 0.00007 -0.00354 0.00539 0.00186 -3.13752 D22 3.14051 0.00001 0.00277 -0.00009 0.00268 -3.13999 D23 0.00127 0.00006 0.00135 0.00270 0.00405 0.00532 D24 1.02877 -0.00009 -0.01336 -0.02246 -0.03582 0.99295 D25 -1.06722 -0.00008 -0.01246 -0.02271 -0.03517 -1.10239 D26 -3.12320 -0.00011 -0.01106 -0.02368 -0.03474 3.12525 D27 -2.11192 -0.00007 -0.01805 -0.01988 -0.03793 -2.14985 D28 2.07528 -0.00006 -0.01715 -0.02012 -0.03728 2.03800 D29 0.01930 -0.00009 -0.01575 -0.02110 -0.03685 -0.01754 Item Value Threshold Converged? Maximum Force 0.000363 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.117905 0.001800 NO RMS Displacement 0.040650 0.001200 NO Predicted change in Energy=-2.219032D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505174 0.107904 0.302812 2 1 0 1.509094 0.206613 1.374818 3 6 0 0.740196 -1.075894 -0.233223 4 1 0 1.207430 -1.993123 0.115706 5 1 0 0.778828 -1.082500 -1.317381 6 6 0 2.143174 0.990204 -0.435309 7 1 0 2.674225 1.814998 0.000113 8 1 0 2.158657 0.926908 -1.507584 9 6 0 -1.505247 0.106885 -0.302811 10 1 0 -1.509234 0.205604 -1.374815 11 6 0 -2.143846 0.988742 0.435321 12 1 0 -2.675458 1.813180 -0.000091 13 1 0 -2.159286 0.925422 1.507596 14 6 0 -0.739465 -1.076400 0.233210 15 1 0 -1.206076 -1.993942 -0.115730 16 1 0 -0.778093 -1.083046 1.317368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076548 0.000000 3 C 1.507947 2.195865 0.000000 4 H 2.130253 2.552489 1.086907 0.000000 5 H 2.137678 3.072953 1.084867 1.751191 0.000000 6 C 1.315416 2.071867 2.505583 3.174818 2.633551 7 H 2.091047 2.415418 3.485996 4.082479 3.704567 8 H 2.091732 3.041217 2.765365 3.473684 2.444959 9 C 3.070734 3.451179 2.538863 3.455981 2.767849 10 H 3.451179 4.082988 2.829383 3.799516 2.626355 11 C 3.756165 3.852058 3.609345 4.497191 3.987987 12 H 4.525195 4.688487 4.479709 5.438582 4.695989 13 H 3.943109 3.740499 3.929722 4.667981 4.543651 14 C 2.538863 2.829383 1.551437 2.155131 2.170158 15 H 3.455981 3.799516 2.155131 2.424577 2.492897 16 H 2.767849 2.626355 2.170158 2.492897 3.060377 6 7 8 9 10 6 C 0.000000 7 H 1.073263 0.000000 8 H 1.074253 1.824189 0.000000 9 C 3.756165 4.525195 3.943109 0.000000 10 H 3.852058 4.688487 3.740499 1.076548 0.000000 11 C 4.374533 4.907740 4.721254 1.315416 2.071867 12 H 4.907740 5.349683 5.140688 2.091047 2.415418 13 H 4.721254 5.140688 5.266493 2.091732 3.041217 14 C 3.609345 4.479709 3.929722 1.507947 2.195865 15 H 4.497191 5.438582 4.667981 2.130253 2.552489 16 H 3.987987 4.695989 4.543651 2.137678 3.072953 11 12 13 14 15 11 C 0.000000 12 H 1.073263 0.000000 13 H 1.074253 1.824189 0.000000 14 C 2.505583 3.485996 2.765365 0.000000 15 H 3.174818 4.082479 3.473684 1.086907 0.000000 16 H 2.633551 3.704567 2.444959 1.084867 1.751191 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 -0.256028 1.513870 -0.107639 2 1 0 -1.327396 1.551038 -0.206353 3 6 0 0.256028 0.732250 1.075903 4 1 0 -0.078272 1.209759 1.993288 5 1 0 1.340862 0.737269 1.082529 6 6 0 0.501522 2.128993 -0.989717 7 1 0 0.082777 2.673560 -1.814334 8 1 0 1.573761 2.111223 -0.926409 9 6 0 0.256028 -1.513870 -0.107639 10 1 0 1.327396 -1.551038 -0.206353 11 6 0 -0.501522 -2.128993 -0.989717 12 1 0 -0.082777 -2.673560 -1.814334 13 1 0 -1.573761 -2.111223 -0.926409 14 6 0 -0.256028 -0.732250 1.075903 15 1 0 0.078272 -1.209759 1.993288 16 1 0 -1.340862 -0.737269 1.082529 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7214755 2.1942667 1.7872665 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 218.7750301412 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000298 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) = -231.691661838 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 -0.000161293 -0.000153184 0.000138442 2 1 -0.000091327 0.000063870 0.000214888 3 6 -0.000221156 -0.000125642 -0.000033355 4 1 0.000133899 -0.000019254 -0.000106216 5 1 -0.000018028 0.000030664 -0.000048616 6 6 0.000087926 0.000206926 -0.000003414 7 1 0.000040166 -0.000019629 0.000024259 8 1 0.000023482 0.000016179 -0.000257917 9 6 0.000161397 -0.000153073 -0.000138444 10 1 0.000091283 0.000063934 -0.000214887 11 6 -0.000088066 0.000206866 0.000003417 12 1 -0.000040152 -0.000019656 -0.000024259 13 1 -0.000023493 0.000016160 0.000257917 14 6 0.000221241 -0.000125492 0.000033353 15 1 -0.000133886 -0.000019346 0.000106216 16 1 0.000018008 0.000030675 0.000048616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257917 RMS 0.000120199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395494 RMS 0.000124715 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= -2.53D-05 DEPred=-2.22D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 5.0454D-01 4.6398D-01 Trust test= 1.14D+00 RLast= 1.55D-01 DXMaxT set to 4.64D-01 ITU= 1 1 0 Eigenvalues --- 0.00146 0.00299 0.00661 0.01726 0.01847 Eigenvalues --- 0.03202 0.03202 0.03202 0.03339 0.04114 Eigenvalues --- 0.04263 0.05423 0.05525 0.09240 0.09344 Eigenvalues --- 0.12772 0.12893 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16150 0.21967 0.21980 Eigenvalues --- 0.22000 0.24822 0.29337 0.31556 0.31627 Eigenvalues --- 0.35183 0.35211 0.35407 0.35420 0.36315 Eigenvalues --- 0.36431 0.36606 0.36813 0.36815 0.40731 Eigenvalues --- 0.62970 0.68779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.84358737D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22351 -0.43273 0.20922 Iteration 1 RMS(Cart)= 0.00887403 RMS(Int)= 0.00002476 Iteration 2 RMS(Cart)= 0.00003686 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 ClnCor: largest displacement from symmetrization is 4.17D-10 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03438 0.00022 0.00006 0.00030 0.00037 2.03475 R2 2.84961 0.00008 -0.00004 0.00037 0.00033 2.84993 R3 2.48578 0.00034 0.00014 0.00022 0.00036 2.48614 R4 2.05396 0.00004 0.00008 0.00003 0.00011 2.05406 R5 2.05010 0.00005 0.00003 0.00009 0.00012 2.05022 R6 2.93179 -0.00018 -0.00059 0.00003 -0.00056 2.93123 R7 2.02817 0.00001 -0.00001 0.00005 0.00003 2.02821 R8 2.03004 0.00026 0.00011 0.00036 0.00047 2.03052 R9 2.03438 0.00022 0.00006 0.00030 0.00037 2.03475 R10 2.48578 0.00034 0.00014 0.00022 0.00036 2.48614 R11 2.84961 0.00008 -0.00004 0.00037 0.00033 2.84993 R12 2.02817 0.00001 -0.00001 0.00005 0.00003 2.02821 R13 2.03004 0.00026 0.00011 0.00036 0.00047 2.03052 R14 2.05396 0.00004 0.00008 0.00003 0.00011 2.05406 R15 2.05010 0.00005 0.00003 0.00009 0.00012 2.05022 A1 2.01286 -0.00001 0.00006 0.00003 0.00009 2.01295 A2 2.08920 0.00002 0.00011 -0.00009 0.00002 2.08922 A3 2.18113 -0.00001 -0.00017 0.00006 -0.00011 2.18102 A4 1.90741 0.00006 0.00020 -0.00026 -0.00006 1.90735 A5 1.91980 0.00012 -0.00005 -0.00007 -0.00011 1.91968 A6 1.95758 -0.00040 -0.00010 -0.00091 -0.00102 1.95656 A7 1.87588 -0.00008 0.00011 -0.00046 -0.00035 1.87553 A8 1.88935 0.00022 -0.00001 0.00125 0.00124 1.89059 A9 1.91178 0.00009 -0.00014 0.00049 0.00034 1.91212 A10 2.12680 -0.00005 -0.00007 -0.00013 -0.00020 2.12660 A11 2.12653 0.00006 0.00011 0.00014 0.00025 2.12678 A12 2.02985 -0.00001 -0.00005 0.00000 -0.00005 2.02980 A13 2.08920 0.00002 0.00011 -0.00009 0.00002 2.08922 A14 2.01286 -0.00001 0.00006 0.00003 0.00009 2.01295 A15 2.18113 -0.00001 -0.00017 0.00006 -0.00011 2.18102 A16 2.12680 -0.00005 -0.00007 -0.00013 -0.00020 2.12660 A17 2.12653 0.00006 0.00011 0.00014 0.00025 2.12678 A18 2.02985 -0.00001 -0.00005 0.00000 -0.00005 2.02980 A19 1.95758 -0.00040 -0.00010 -0.00091 -0.00102 1.95656 A20 1.88935 0.00022 -0.00001 0.00125 0.00124 1.89059 A21 1.91178 0.00009 -0.00014 0.00049 0.00034 1.91212 A22 1.90741 0.00006 0.00020 -0.00026 -0.00006 1.90735 A23 1.91980 0.00012 -0.00005 -0.00007 -0.00011 1.91968 A24 1.87588 -0.00008 0.00011 -0.00046 -0.00035 1.87553 D1 -1.10239 -0.00006 -0.00500 -0.00739 -0.01239 -1.11478 D2 3.12525 -0.00007 -0.00522 -0.00664 -0.01186 3.11339 D3 0.99295 0.00000 -0.00494 -0.00659 -0.01152 0.98142 D4 2.03800 -0.00004 -0.00439 -0.00848 -0.01287 2.02513 D5 -0.01754 -0.00004 -0.00462 -0.00773 -0.01234 -0.02988 D6 -2.14985 0.00003 -0.00433 -0.00767 -0.01200 -2.16185 D7 0.00035 0.00005 0.00060 0.00078 0.00138 0.00173 D8 -3.13752 0.00001 0.00123 -0.00180 -0.00057 -3.13809 D9 -3.13999 0.00003 -0.00004 0.00191 0.00188 -3.13812 D10 0.00532 -0.00001 0.00060 -0.00067 -0.00007 0.00525 D11 1.11917 0.00000 -0.00398 0.00589 0.00191 1.12108 D12 -3.05820 -0.00002 -0.00379 0.00582 0.00203 -3.05617 D13 -1.01769 0.00005 -0.00375 0.00625 0.00250 -1.01519 D14 -3.05820 -0.00002 -0.00379 0.00582 0.00203 -3.05617 D15 -0.95238 -0.00005 -0.00361 0.00576 0.00215 -0.95023 D16 1.08812 0.00002 -0.00356 0.00619 0.00262 1.09075 D17 -1.01769 0.00005 -0.00375 0.00625 0.00250 -1.01519 D18 1.08812 0.00002 -0.00356 0.00619 0.00262 1.09075 D19 3.12863 0.00010 -0.00352 0.00661 0.00310 3.13173 D20 0.00035 0.00005 0.00060 0.00078 0.00138 0.00173 D21 -3.13752 0.00001 0.00123 -0.00180 -0.00057 -3.13809 D22 -3.13999 0.00003 -0.00004 0.00191 0.00188 -3.13812 D23 0.00532 -0.00001 0.00060 -0.00067 -0.00007 0.00525 D24 0.99295 0.00000 -0.00494 -0.00659 -0.01152 0.98142 D25 -1.10239 -0.00006 -0.00500 -0.00739 -0.01239 -1.11478 D26 3.12525 -0.00007 -0.00522 -0.00664 -0.01186 3.11339 D27 -2.14985 0.00003 -0.00433 -0.00767 -0.01200 -2.16185 D28 2.03800 -0.00004 -0.00439 -0.00848 -0.01287 2.02513 D29 -0.01754 -0.00004 -0.00462 -0.00773 -0.01234 -0.02988 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.030293 0.001800 NO RMS Displacement 0.008870 0.001200 NO Predicted change in Energy=-3.350783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505053 0.110061 0.300466 2 1 0 1.502146 0.213881 1.372187 3 6 0 0.739392 -1.073654 -0.235266 4 1 0 1.208495 -1.991063 0.110847 5 1 0 0.775333 -1.078678 -1.319590 6 6 0 2.151657 0.986388 -0.437626 7 1 0 2.684078 1.810365 -0.002285 8 1 0 2.174687 0.917816 -1.509692 9 6 0 -1.505127 0.109042 -0.300465 10 1 0 -1.502291 0.212877 -1.372184 11 6 0 -2.152327 0.984920 0.437639 12 1 0 -2.685308 1.808540 0.002308 13 1 0 -2.175311 0.916320 1.509703 14 6 0 -0.738663 -1.074159 0.235253 15 1 0 -1.207142 -1.991882 -0.110872 16 1 0 -0.774600 -1.079221 1.319576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076741 0.000000 3 C 1.508120 2.196234 0.000000 4 H 2.130404 2.557144 1.086964 0.000000 5 H 2.137796 3.073211 1.084930 1.751064 0.000000 6 C 1.315609 2.072210 2.505836 3.171055 2.633747 7 H 2.091122 2.415553 3.486208 4.079337 3.704749 8 H 2.092259 3.041884 2.765897 3.467168 2.445470 9 C 3.069577 3.442738 2.537891 3.455918 2.765827 10 H 3.442738 4.069178 2.823630 3.795404 2.618865 11 C 3.763060 3.850072 3.612834 4.500933 3.989672 12 H 4.531319 4.685539 4.482416 5.441550 4.696752 13 H 3.956941 3.746467 3.937056 4.675448 4.548760 14 C 2.537891 2.823630 1.551140 2.155833 2.170194 15 H 3.455918 3.795404 2.155833 2.425792 2.495025 16 H 2.765827 2.618865 2.170194 2.495025 3.060636 6 7 8 9 10 6 C 0.000000 7 H 1.073281 0.000000 8 H 1.074503 1.824389 0.000000 9 C 3.763060 4.531319 3.956941 0.000000 10 H 3.850072 4.685539 3.746467 1.076741 0.000000 11 C 4.392081 4.926023 4.745488 1.315609 2.072210 12 H 4.926023 5.369388 5.167116 2.091122 2.415553 13 H 4.745488 5.167116 5.295208 2.092259 3.041884 14 C 3.612834 4.482416 3.937056 1.508120 2.196234 15 H 4.500933 5.441550 4.675448 2.130404 2.557144 16 H 3.989672 4.696752 4.548760 2.137796 3.073211 11 12 13 14 15 11 C 0.000000 12 H 1.073281 0.000000 13 H 1.074503 1.824389 0.000000 14 C 2.505836 3.486208 2.765897 0.000000 15 H 3.171055 4.079337 3.467168 1.086964 0.000000 16 H 2.633747 3.704749 2.445470 1.084930 1.751064 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 -0.256625 1.513182 -0.109670 2 1 0 -1.327976 1.541438 -0.213498 3 6 0 0.256625 0.731883 1.073788 4 1 0 -0.075733 1.210529 1.991354 5 1 0 1.341534 0.736314 1.078831 6 6 0 0.499950 2.138374 -0.985773 7 1 0 0.080269 2.683494 -1.809571 8 1 0 1.572231 2.130234 -0.917187 9 6 0 0.256625 -1.513182 -0.109670 10 1 0 1.327976 -1.541438 -0.213498 11 6 0 -0.499950 -2.138374 -0.985773 12 1 0 -0.080269 -2.683494 -1.809571 13 1 0 -1.572231 -2.130234 -0.917187 14 6 0 -0.256625 -0.731883 1.073788 15 1 0 0.075733 -1.210529 1.991354 16 1 0 -1.341534 -0.736314 1.078831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7483106 2.1840145 1.7826447 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 218.7106754232 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000735 Ang= -0.08 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) = -231.691666211 A.U. after 9 cycles NFock= 9 Conv=0.79D-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 -0.000022495 0.000007473 0.000011438 2 1 -0.000059210 0.000024181 0.000059970 3 6 -0.000146079 -0.000108747 0.000061348 4 1 0.000057471 0.000003328 -0.000035321 5 1 -0.000028486 0.000017806 -0.000003658 6 6 0.000103513 0.000008369 0.000014744 7 1 -0.000019114 0.000012177 0.000006224 8 1 -0.000038123 0.000035362 -0.000070323 9 6 0.000022489 0.000007489 -0.000011438 10 1 0.000059194 0.000024222 -0.000059970 11 6 -0.000103518 0.000008298 -0.000014744 12 1 0.000019106 0.000012190 -0.000006224 13 1 0.000038099 0.000035387 0.000070324 14 6 0.000146153 -0.000108647 -0.000061349 15 1 -0.000057473 0.000003289 0.000035321 16 1 0.000028474 0.000017825 0.000003658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146153 RMS 0.000054089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203560 RMS 0.000057854 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= -4.37D-06 DEPred=-3.35D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.30D-02 DXNew= 7.8031D-01 1.2900D-01 Trust test= 1.31D+00 RLast= 4.30D-02 DXMaxT set to 4.64D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00142 0.00301 0.00661 0.01726 0.01855 Eigenvalues --- 0.03202 0.03202 0.03242 0.03533 0.04119 Eigenvalues --- 0.04316 0.05421 0.05523 0.09204 0.09234 Eigenvalues --- 0.12759 0.12766 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16015 0.16133 0.21811 0.21964 Eigenvalues --- 0.22000 0.22854 0.28688 0.31517 0.31556 Eigenvalues --- 0.35183 0.35212 0.35407 0.35425 0.36315 Eigenvalues --- 0.36421 0.36606 0.36813 0.36813 0.38278 Eigenvalues --- 0.62970 0.66012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.16499257D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10523 0.03167 -0.43697 0.30007 Iteration 1 RMS(Cart)= 0.00173447 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03475 0.00006 0.00024 -0.00008 0.00016 2.03490 R2 2.84993 0.00006 -0.00001 0.00029 0.00029 2.85022 R3 2.48614 0.00009 0.00026 -0.00016 0.00010 2.48624 R4 2.05406 0.00001 0.00008 -0.00006 0.00001 2.05408 R5 2.05022 0.00000 0.00005 -0.00004 0.00001 2.05023 R6 2.93123 -0.00016 -0.00054 0.00010 -0.00044 2.93079 R7 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R8 2.03052 0.00007 0.00028 -0.00012 0.00017 2.03068 R9 2.03475 0.00006 0.00024 -0.00008 0.00016 2.03490 R10 2.48614 0.00009 0.00026 -0.00016 0.00010 2.48624 R11 2.84993 0.00006 -0.00001 0.00029 0.00029 2.85022 R12 2.02821 0.00000 0.00000 0.00002 0.00002 2.02822 R13 2.03052 0.00007 0.00028 -0.00012 0.00017 2.03068 R14 2.05406 0.00001 0.00008 -0.00006 0.00001 2.05408 R15 2.05022 0.00000 0.00005 -0.00004 0.00001 2.05023 A1 2.01295 -0.00004 -0.00004 -0.00015 -0.00018 2.01276 A2 2.08922 0.00000 0.00012 -0.00015 -0.00003 2.08919 A3 2.18102 0.00004 -0.00009 0.00030 0.00021 2.18123 A4 1.90735 0.00004 0.00026 -0.00006 0.00020 1.90755 A5 1.91968 0.00006 0.00006 -0.00022 -0.00016 1.91952 A6 1.95656 -0.00020 -0.00072 -0.00028 -0.00100 1.95557 A7 1.87553 -0.00003 0.00013 -0.00015 -0.00002 1.87551 A8 1.89059 0.00012 0.00046 0.00074 0.00120 1.89179 A9 1.91212 0.00002 -0.00015 -0.00001 -0.00016 1.91196 A10 2.12660 -0.00002 -0.00014 0.00005 -0.00009 2.12651 A11 2.12678 0.00002 0.00020 -0.00011 0.00008 2.12686 A12 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00015 -0.00003 2.08919 A14 2.01295 -0.00004 -0.00004 -0.00015 -0.00018 2.01276 A15 2.18102 0.00004 -0.00009 0.00030 0.00021 2.18123 A16 2.12660 -0.00002 -0.00014 0.00005 -0.00009 2.12651 A17 2.12678 0.00002 0.00020 -0.00011 0.00008 2.12686 A18 2.02980 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95656 -0.00020 -0.00072 -0.00028 -0.00100 1.95557 A20 1.89059 0.00012 0.00046 0.00074 0.00120 1.89179 A21 1.91212 0.00002 -0.00015 -0.00001 -0.00016 1.91196 A22 1.90735 0.00004 0.00026 -0.00006 0.00020 1.90755 A23 1.91968 0.00006 0.00006 -0.00022 -0.00016 1.91952 A24 1.87553 -0.00003 0.00013 -0.00015 -0.00002 1.87551 D1 -1.11478 -0.00002 -0.00201 -0.00092 -0.00293 -1.11771 D2 3.11339 -0.00005 -0.00236 -0.00057 -0.00293 3.11046 D3 0.98142 0.00002 -0.00171 -0.00022 -0.00193 0.97949 D4 2.02513 0.00000 -0.00080 -0.00114 -0.00194 2.02319 D5 -0.02988 -0.00002 -0.00115 -0.00079 -0.00194 -0.03182 D6 -2.16185 0.00005 -0.00050 -0.00043 -0.00094 -2.16279 D7 0.00173 0.00000 0.00091 -0.00083 0.00008 0.00181 D8 -3.13809 0.00006 0.00136 0.00026 0.00162 -3.13647 D9 -3.13812 -0.00003 -0.00035 -0.00060 -0.00095 -3.13907 D10 0.00525 0.00003 0.00010 0.00048 0.00058 0.00584 D11 1.12108 -0.00003 -0.00005 -0.00093 -0.00098 1.12011 D12 -3.05617 -0.00003 0.00014 -0.00068 -0.00055 -3.05671 D13 -1.01519 0.00001 0.00047 -0.00045 0.00002 -1.01517 D14 -3.05617 -0.00003 0.00014 -0.00068 -0.00055 -3.05671 D15 -0.95023 -0.00003 0.00032 -0.00044 -0.00012 -0.95035 D16 1.09075 0.00001 0.00065 -0.00020 0.00045 1.09120 D17 -1.01519 0.00001 0.00047 -0.00045 0.00002 -1.01517 D18 1.09075 0.00001 0.00065 -0.00020 0.00045 1.09120 D19 3.13173 0.00005 0.00098 0.00003 0.00102 3.13274 D20 0.00173 0.00000 0.00091 -0.00083 0.00008 0.00181 D21 -3.13809 0.00006 0.00136 0.00026 0.00162 -3.13647 D22 -3.13812 -0.00003 -0.00035 -0.00060 -0.00095 -3.13907 D23 0.00525 0.00003 0.00010 0.00048 0.00058 0.00584 D24 0.98142 0.00002 -0.00171 -0.00022 -0.00193 0.97949 D25 -1.11478 -0.00002 -0.00201 -0.00092 -0.00293 -1.11771 D26 3.11339 -0.00005 -0.00236 -0.00057 -0.00293 3.11046 D27 -2.16185 0.00005 -0.00050 -0.00043 -0.00094 -2.16279 D28 2.02513 0.00000 -0.00080 -0.00114 -0.00194 2.02319 D29 -0.02988 -0.00002 -0.00115 -0.00079 -0.00194 -0.03182 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006213 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-7.716490D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503714 0.110034 0.300179 2 1 0 1.498858 0.214971 1.371866 3 6 0 0.739197 -1.074640 -0.235494 4 1 0 1.209566 -1.991662 0.109950 5 1 0 0.774576 -1.079146 -1.319843 6 6 0 2.150549 0.986431 -0.437725 7 1 0 2.681264 1.811429 -0.002213 8 1 0 2.174337 0.917697 -1.509851 9 6 0 -1.503789 0.109016 -0.300177 10 1 0 -1.499004 0.213969 -1.371864 11 6 0 -2.151219 0.984963 0.437737 12 1 0 -2.682494 1.809606 0.002236 13 1 0 -2.174960 0.916200 1.509863 14 6 0 -0.738467 -1.075146 0.235481 15 1 0 -1.208213 -1.992482 -0.109974 16 1 0 -0.773842 -1.079688 1.319830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508273 2.196313 0.000000 4 H 2.130689 2.558389 1.086972 0.000000 5 H 2.137817 3.073210 1.084935 1.751060 0.000000 6 C 1.315662 2.072310 2.506158 3.170872 2.634016 7 H 2.091126 2.415545 3.486465 4.079458 3.705000 8 H 2.092430 3.042103 2.766409 3.466830 2.445979 9 C 3.066839 3.438436 2.536969 3.455915 2.764487 10 H 3.438436 4.063893 2.821594 3.794329 2.616107 11 C 3.760713 3.845588 3.612439 4.501402 3.988723 12 H 4.527875 4.680006 4.481447 5.441450 4.695116 13 H 3.955487 3.742686 3.937261 4.676584 4.548450 14 C 2.536969 2.821594 1.550905 2.156523 2.169872 15 H 3.455915 3.794329 2.156523 2.427761 2.495880 16 H 2.764487 2.616107 2.169872 2.495880 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073289 0.000000 8 H 1.074591 1.824474 0.000000 9 C 3.760713 4.527875 3.955487 0.000000 10 H 3.845588 4.680006 3.742686 1.076824 0.000000 11 C 4.389948 4.922346 4.744266 1.315662 2.072310 12 H 4.922346 5.363760 5.164370 2.091126 2.415545 13 H 4.744266 5.164370 5.294814 2.092430 3.042103 14 C 3.612439 4.481447 3.937261 1.508273 2.196313 15 H 4.501402 5.441450 4.676584 2.130689 2.558389 16 H 3.988723 4.695116 4.548450 2.137817 3.073210 11 12 13 14 15 11 C 0.000000 12 H 1.073289 0.000000 13 H 1.074591 1.824474 0.000000 14 C 2.506158 3.486465 2.766409 0.000000 15 H 3.170872 4.079458 3.466830 1.086972 0.000000 16 H 2.634016 3.705000 2.445979 1.084935 1.751060 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 -0.256693 1.511782 -0.109855 2 1 0 -1.328074 1.537865 -0.214800 3 6 0 0.256693 0.731734 1.074564 4 1 0 -0.075059 1.211558 1.991743 5 1 0 1.341612 0.735830 1.079087 6 6 0 0.499568 2.137368 -0.986026 7 1 0 0.079554 2.680700 -1.810847 8 1 0 1.571934 2.130208 -0.917278 9 6 0 0.256693 -1.511782 -0.109855 10 1 0 1.328074 -1.537865 -0.214800 11 6 0 -0.499568 -2.137368 -0.986026 12 1 0 -0.079554 -2.680700 -1.810847 13 1 0 -1.571934 -2.130208 -0.917278 14 6 0 -0.256693 -0.731734 1.074564 15 1 0 0.075059 -1.211558 1.991743 16 1 0 -1.341612 -0.735830 1.079087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443663 2.1865465 1.7838547 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 218.7354800533 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 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) = -231.691667007 A.U. after 8 cycles NFock= 8 Conv=0.36D-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 0.000009972 0.000024387 0.000010284 2 1 -0.000003778 -0.000008782 0.000003268 3 6 -0.000036091 -0.000020242 -0.000009569 4 1 -0.000009835 0.000009333 0.000005247 5 1 -0.000000633 -0.000000824 -0.000007798 6 6 -0.000023056 0.000008551 -0.000006897 7 1 0.000005529 -0.000010013 0.000001054 8 1 0.000009037 -0.000002425 0.000000416 9 6 -0.000009989 0.000024381 -0.000010283 10 1 0.000003784 -0.000008780 -0.000003268 11 6 0.000023051 0.000008567 0.000006897 12 1 -0.000005522 -0.000010017 -0.000001054 13 1 -0.000009035 -0.000002432 -0.000000416 14 6 0.000036105 -0.000020218 0.000009569 15 1 0.000009829 0.000009340 -0.000005247 16 1 0.000000633 -0.000000824 0.000007798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036105 RMS 0.000012667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045335 RMS 0.000008347 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= -7.96D-07 DEPred=-7.72D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.67D-03 DXMaxT set to 4.64D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00147 0.00298 0.00661 0.01726 0.01856 Eigenvalues --- 0.03202 0.03202 0.03234 0.03618 0.04124 Eigenvalues --- 0.04652 0.05420 0.05448 0.09172 0.09227 Eigenvalues --- 0.12674 0.12760 0.15962 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16078 0.19837 0.21963 Eigenvalues --- 0.22000 0.22406 0.27851 0.31475 0.31556 Eigenvalues --- 0.35183 0.35237 0.35407 0.35439 0.36315 Eigenvalues --- 0.36404 0.36606 0.36813 0.36819 0.37809 Eigenvalues --- 0.62970 0.65689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.18659227D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87997 0.15654 -0.01902 -0.05685 0.03935 Iteration 1 RMS(Cart)= 0.00021981 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.38D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00002 -0.00001 0.00001 2.03491 R2 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R3 2.48624 0.00000 0.00003 -0.00003 0.00000 2.48624 R4 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R5 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 R6 2.93079 -0.00005 -0.00003 -0.00013 -0.00016 2.93063 R7 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R8 2.03068 0.00000 0.00003 -0.00003 0.00000 2.03068 R9 2.03490 0.00000 0.00002 -0.00001 0.00001 2.03491 R10 2.48624 0.00000 0.00003 -0.00003 0.00000 2.48624 R11 2.85022 0.00001 -0.00003 0.00007 0.00004 2.85026 R12 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R13 2.03068 0.00000 0.00003 -0.00003 0.00000 2.03068 R14 2.05408 -0.00001 0.00001 -0.00004 -0.00003 2.05405 R15 2.05023 0.00001 0.00001 0.00001 0.00002 2.05025 A1 2.01276 -0.00001 0.00002 -0.00008 -0.00006 2.01271 A2 2.08919 0.00001 0.00002 0.00003 0.00005 2.08925 A3 2.18123 0.00000 -0.00004 0.00004 0.00000 2.18123 A4 1.90755 0.00001 0.00001 -0.00002 -0.00001 1.90755 A5 1.91952 0.00001 0.00003 0.00003 0.00005 1.91957 A6 1.95557 -0.00001 0.00000 -0.00009 -0.00009 1.95548 A7 1.87551 0.00000 0.00001 0.00004 0.00005 1.87556 A8 1.89179 0.00000 -0.00005 0.00001 -0.00004 1.89175 A9 1.91196 0.00001 0.00001 0.00004 0.00004 1.91200 A10 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A11 2.12686 0.00001 0.00002 0.00001 0.00003 2.12690 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08919 0.00001 0.00002 0.00003 0.00005 2.08925 A14 2.01276 -0.00001 0.00002 -0.00008 -0.00006 2.01271 A15 2.18123 0.00000 -0.00004 0.00004 0.00000 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00002 -0.00003 2.12648 A17 2.12686 0.00001 0.00002 0.00001 0.00003 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95557 -0.00001 0.00000 -0.00009 -0.00009 1.95548 A20 1.89179 0.00000 -0.00005 0.00001 -0.00004 1.89175 A21 1.91196 0.00001 0.00001 0.00004 0.00004 1.91200 A22 1.90755 0.00001 0.00001 -0.00002 -0.00001 1.90755 A23 1.91952 0.00001 0.00003 0.00003 0.00005 1.91957 A24 1.87551 0.00000 0.00001 0.00004 0.00005 1.87556 D1 -1.11771 0.00001 -0.00018 0.00012 -0.00006 -1.11777 D2 3.11046 0.00000 -0.00021 0.00007 -0.00014 3.11031 D3 0.97949 0.00000 -0.00024 0.00006 -0.00018 0.97932 D4 2.02319 0.00000 -0.00015 0.00000 -0.00015 2.02304 D5 -0.03182 0.00000 -0.00018 -0.00005 -0.00024 -0.03206 D6 -2.16279 -0.00001 -0.00021 -0.00006 -0.00027 -2.16305 D7 0.00181 0.00001 0.00014 0.00004 0.00018 0.00199 D8 -3.13647 -0.00001 -0.00003 -0.00019 -0.00022 -3.13669 D9 -3.13907 0.00001 0.00011 0.00016 0.00027 -3.13879 D10 0.00584 -0.00001 -0.00006 -0.00006 -0.00012 0.00571 D11 1.12011 0.00000 0.00017 -0.00031 -0.00015 1.11996 D12 -3.05671 0.00000 0.00014 -0.00038 -0.00024 -3.05696 D13 -1.01517 0.00000 0.00013 -0.00031 -0.00018 -1.01535 D14 -3.05671 0.00000 0.00014 -0.00038 -0.00024 -3.05696 D15 -0.95035 -0.00001 0.00012 -0.00046 -0.00034 -0.95069 D16 1.09120 0.00000 0.00010 -0.00038 -0.00028 1.09092 D17 -1.01517 0.00000 0.00013 -0.00031 -0.00018 -1.01535 D18 1.09120 0.00000 0.00010 -0.00038 -0.00028 1.09092 D19 3.13274 0.00000 0.00009 -0.00031 -0.00022 3.13253 D20 0.00181 0.00001 0.00014 0.00004 0.00018 0.00199 D21 -3.13647 -0.00001 -0.00003 -0.00019 -0.00022 -3.13669 D22 -3.13907 0.00001 0.00011 0.00016 0.00027 -3.13879 D23 0.00584 -0.00001 -0.00006 -0.00006 -0.00012 0.00571 D24 0.97949 0.00000 -0.00024 0.00006 -0.00018 0.97932 D25 -1.11771 0.00001 -0.00018 0.00012 -0.00006 -1.11777 D26 3.11046 0.00000 -0.00021 0.00007 -0.00014 3.11031 D27 -2.16279 -0.00001 -0.00021 -0.00006 -0.00027 -2.16305 D28 2.02319 0.00000 -0.00015 0.00000 -0.00015 2.02304 D29 -0.03182 0.00000 -0.00018 -0.00005 -0.00024 -0.03206 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000619 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-1.991138D-08 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(3,14) 1.5509 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3229 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.702 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2948 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9803 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0458 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4587 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3918 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5471 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.84 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8603 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.702 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3229 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.84 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8603 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0458 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.3918 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.5471 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2948 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4587 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0402 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.216 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 56.1209 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9204 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8233 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -123.9185 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.1038 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.7066 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.8553 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.3344 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) 64.1773 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -175.1368 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -58.1649 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) -175.1368 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -54.4509 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.521 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) -58.1649 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 62.521 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 179.493 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1038 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.7066 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8553 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3344 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) 56.1209 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0402 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.216 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) -123.9185 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.9204 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.503714 0.110034 0.300179 2 1 0 1.498858 0.214971 1.371866 3 6 0 0.739197 -1.074640 -0.235494 4 1 0 1.209566 -1.991662 0.109950 5 1 0 0.774576 -1.079146 -1.319843 6 6 0 2.150549 0.986431 -0.437725 7 1 0 2.681264 1.811429 -0.002213 8 1 0 2.174337 0.917697 -1.509851 9 6 0 -1.503789 0.109016 -0.300177 10 1 0 -1.499004 0.213969 -1.371864 11 6 0 -2.151219 0.984963 0.437737 12 1 0 -2.682494 1.809606 0.002236 13 1 0 -2.174960 0.916200 1.509863 14 6 0 -0.738467 -1.075146 0.235481 15 1 0 -1.208213 -1.992482 -0.109974 16 1 0 -0.773842 -1.079688 1.319830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508273 2.196313 0.000000 4 H 2.130689 2.558389 1.086972 0.000000 5 H 2.137817 3.073210 1.084935 1.751060 0.000000 6 C 1.315662 2.072310 2.506158 3.170872 2.634016 7 H 2.091126 2.415545 3.486465 4.079458 3.705000 8 H 2.092430 3.042103 2.766409 3.466830 2.445979 9 C 3.066839 3.438436 2.536969 3.455915 2.764487 10 H 3.438436 4.063893 2.821594 3.794329 2.616107 11 C 3.760713 3.845588 3.612439 4.501402 3.988723 12 H 4.527875 4.680006 4.481447 5.441450 4.695116 13 H 3.955487 3.742686 3.937261 4.676584 4.548450 14 C 2.536969 2.821594 1.550905 2.156523 2.169872 15 H 3.455915 3.794329 2.156523 2.427761 2.495880 16 H 2.764487 2.616107 2.169872 2.495880 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073289 0.000000 8 H 1.074591 1.824474 0.000000 9 C 3.760713 4.527875 3.955487 0.000000 10 H 3.845588 4.680006 3.742686 1.076824 0.000000 11 C 4.389948 4.922346 4.744266 1.315662 2.072310 12 H 4.922346 5.363760 5.164370 2.091126 2.415545 13 H 4.744266 5.164370 5.294814 2.092430 3.042103 14 C 3.612439 4.481447 3.937261 1.508273 2.196313 15 H 4.501402 5.441450 4.676584 2.130689 2.558389 16 H 3.988723 4.695116 4.548450 2.137817 3.073210 11 12 13 14 15 11 C 0.000000 12 H 1.073289 0.000000 13 H 1.074591 1.824474 0.000000 14 C 2.506158 3.486465 2.766409 0.000000 15 H 3.170872 4.079458 3.466830 1.086972 0.000000 16 H 2.634016 3.705000 2.445979 1.084935 1.751060 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 -0.256693 1.511782 -0.109855 2 1 0 -1.328074 1.537865 -0.214800 3 6 0 0.256693 0.731734 1.074564 4 1 0 -0.075059 1.211558 1.991743 5 1 0 1.341612 0.735830 1.079087 6 6 0 0.499568 2.137368 -0.986026 7 1 0 0.079554 2.680700 -1.810847 8 1 0 1.571934 2.130208 -0.917278 9 6 0 0.256693 -1.511782 -0.109855 10 1 0 1.328074 -1.537865 -0.214800 11 6 0 -0.499568 -2.137368 -0.986026 12 1 0 -0.079554 -2.680700 -1.810847 13 1 0 -1.571934 -2.130208 -0.917278 14 6 0 -0.256693 -0.731734 1.074564 15 1 0 0.075059 -1.211558 1.991743 16 1 0 -1.341612 -0.735830 1.079087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443663 2.1865465 1.7838547 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19673 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36480 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44015 0.50065 0.52806 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90494 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94783 1.01700 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09194 1.12179 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27927 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46234 1.48697 1.62138 1.62822 1.65839 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97844 2.18681 2.25562 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266744 0.398151 0.267083 -0.048814 -0.050538 0.549002 2 H 0.398151 0.461025 -0.041255 -0.000155 0.002268 -0.040212 3 C 0.267083 -0.041255 5.458562 0.387696 0.391216 -0.078352 4 H -0.048814 -0.000155 0.387696 0.503816 -0.023229 0.000535 5 H -0.050538 0.002268 0.391216 -0.023229 0.501022 0.001953 6 C 0.549002 -0.040212 -0.078352 0.000535 0.001953 5.187664 7 H -0.051142 -0.002165 0.002630 -0.000064 0.000056 0.396372 8 H -0.055072 0.002328 -0.001964 0.000080 0.002359 0.399977 9 C 0.001766 0.000186 -0.090275 0.003921 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001945 0.000060 11 C 0.000696 0.000060 0.000847 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090275 -0.000404 0.248451 -0.045011 -0.041198 0.000847 15 H 0.003921 -0.000024 -0.045011 -0.001408 -0.001293 -0.000049 16 H -0.001258 0.001945 -0.041198 -0.001293 0.002908 0.000081 7 8 9 10 11 12 1 C -0.051142 -0.055072 0.001766 0.000186 0.000696 0.000006 2 H -0.002165 0.002328 0.000186 0.000019 0.000060 0.000001 3 C 0.002630 -0.001964 -0.090275 -0.000404 0.000847 -0.000071 4 H -0.000064 0.000080 0.003921 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002359 -0.001258 0.001945 0.000081 0.000001 6 C 0.396372 0.399977 0.000696 0.000060 -0.000064 0.000004 7 H 0.467181 -0.021817 0.000006 0.000001 0.000004 0.000000 8 H -0.021817 0.472007 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266744 0.398151 0.549002 -0.051142 10 H 0.000001 0.000028 0.398151 0.461025 -0.040212 -0.002165 11 C 0.000004 0.000000 0.549002 -0.040212 5.187664 0.396372 12 H 0.000000 0.000000 -0.051142 -0.002165 0.396372 0.467181 13 H 0.000000 0.000000 -0.055072 0.002328 0.399977 -0.021817 14 C -0.000071 0.000001 0.267083 -0.041255 -0.078352 0.002630 15 H 0.000001 0.000000 -0.048814 -0.000155 0.000535 -0.000064 16 H 0.000001 0.000004 -0.050538 0.002268 0.001953 0.000056 13 14 15 16 1 C 0.000027 -0.090275 0.003921 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001945 3 C 0.000001 0.248451 -0.045011 -0.041198 4 H 0.000000 -0.045011 -0.001408 -0.001293 5 H 0.000004 -0.041198 -0.001293 0.002908 6 C 0.000000 0.000847 -0.000049 0.000081 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055072 0.267083 -0.048814 -0.050538 10 H 0.002328 -0.041255 -0.000155 0.002268 11 C 0.399977 -0.078352 0.000535 0.001953 12 H -0.021817 0.002630 -0.000064 0.000056 13 H 0.472007 -0.001964 0.000080 0.002359 14 C -0.001964 5.458562 0.387696 0.391216 15 H 0.000080 0.387696 0.503816 -0.023229 16 H 0.002359 0.391216 -0.023229 0.501022 Mulliken charges: 1 1 C -0.190483 2 H 0.218205 3 C -0.457958 4 H 0.224000 5 H 0.213703 6 C -0.418514 7 H 0.209006 8 H 0.202042 9 C -0.190483 10 H 0.218205 11 C -0.418514 12 H 0.209006 13 H 0.202042 14 C -0.457958 15 H 0.224000 16 H 0.213703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027722 3 C -0.020255 6 C -0.007466 9 C 0.027722 11 C -0.007466 14 C -0.020255 Electronic spatial extent (au): = 735.8357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3801 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3023 YY= -41.8022 ZZ= -38.3895 XY= -0.1608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9709 ZZ= 0.4419 XY= -0.1608 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2364 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9298 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1554 XYZ= -0.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9671 YYYY= -702.8808 ZZZZ= -250.2995 XXXY= -34.7281 XXXZ= 0.0000 YYYX= -41.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1870 XXZZ= -62.3083 YYZZ= -134.0292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5222 N-N= 2.187354800533D+02 E-N=-9.757218692265D+02 KE= 2.312791728524D+02 Symmetry A KE= 1.166987402559D+02 Symmetry B KE= 1.145804325965D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|XJ1213|01-Mar-2016 |0||# opt freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C ,1.5037140712,0.1100343435,0.3001787068|H,1.4988578105,0.2149710185,1. 3718663335|C,0.7391970128,-1.074640492,-0.2354939342|H,1.2095664968,-1 .9916620501,0.1099497904|H,0.7745758227,-1.0791456389,-1.3198430063|C, 2.1505492579,0.986430553,-0.437724554|H,2.6812638325,1.8114289501,-0.0 022134152|H,2.174336661,0.9176969148,-1.5098514665|C,-1.5037885551,0.1 090161279,-0.3001773645|H,-1.4990036134,0.2139693271,-1.3718636939|C,- 2.1512191748,0.9849634336,0.4377367276|H,-2.6824942849,1.8096063585,0. 0022357852|H,-2.1749598575,0.9162003921,1.5098627902|C,-0.7384665841,- 1.0751455019,0.2354806346|H,-1.2082127672,-1.9924822337,-0.1099744282| H,-0.7738423197,-1.0796880955,1.3198296508||Version=EM64W-G09RevD.01|S tate=1-A|HF=-231.691667|RMSD=3.634e-009|RMSF=1.267e-005|Dipole=0.00005 08,-0.1495271,-0.0000009|Quadrupole=-2.2122856,0.3285129,1.8837727,-0. 0008634,0.0014885,-0.0000091|PG=C02 [X(C6H10)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:35:10 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5037140712,0.1100343435,0.3001787068 H,0,1.4988578105,0.2149710185,1.3718663335 C,0,0.7391970128,-1.074640492,-0.2354939342 H,0,1.2095664968,-1.9916620501,0.1099497904 H,0,0.7745758227,-1.0791456389,-1.3198430063 C,0,2.1505492579,0.986430553,-0.437724554 H,0,2.6812638325,1.8114289501,-0.0022134152 H,0,2.174336661,0.9176969148,-1.5098514665 C,0,-1.5037885551,0.1090161279,-0.3001773645 H,0,-1.4990036134,0.2139693271,-1.3718636939 C,0,-2.1512191748,0.9849634336,0.4377367276 H,0,-2.6824942849,1.8096063585,0.0022357852 H,0,-2.1749598575,0.9162003921,1.5098627902 C,0,-0.7384665841,-1.0751455019,0.2354806346 H,0,-1.2082127672,-1.9924822337,-0.1099744282 H,0,-0.7738423197,-1.0796880955,1.3198296508 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(3,14) 1.5509 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0733 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0746 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.0768 calculate D2E/DX2 analytically ! ! R10 R(9,11) 1.3157 calculate D2E/DX2 analytically ! ! R11 R(9,14) 1.5083 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0733 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0746 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.087 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0849 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.3229 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.702 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.9751 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 109.2948 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 109.9803 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 112.0458 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 107.4587 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 108.3918 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 109.5471 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.84 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.8603 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.2994 calculate D2E/DX2 analytically ! ! A13 A(10,9,11) 119.702 calculate D2E/DX2 analytically ! ! A14 A(10,9,14) 115.3229 calculate D2E/DX2 analytically ! ! A15 A(11,9,14) 124.9751 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 121.84 calculate D2E/DX2 analytically ! ! A17 A(9,11,13) 121.8603 calculate D2E/DX2 analytically ! ! A18 A(12,11,13) 116.2994 calculate D2E/DX2 analytically ! ! A19 A(3,14,9) 112.0458 calculate D2E/DX2 analytically ! ! A20 A(3,14,15) 108.3918 calculate D2E/DX2 analytically ! ! A21 A(3,14,16) 109.5471 calculate D2E/DX2 analytically ! ! A22 A(9,14,15) 109.2948 calculate D2E/DX2 analytically ! ! A23 A(9,14,16) 109.9803 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 107.4587 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -64.0402 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 178.216 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 56.1209 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 115.9204 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -1.8233 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -123.9185 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.1038 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -179.7066 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -179.8553 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 0.3344 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,9) 64.1773 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) -175.1368 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,16) -58.1649 calculate D2E/DX2 analytically ! ! D14 D(4,3,14,9) -175.1368 calculate D2E/DX2 analytically ! ! D15 D(4,3,14,15) -54.4509 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,16) 62.521 calculate D2E/DX2 analytically ! ! D17 D(5,3,14,9) -58.1649 calculate D2E/DX2 analytically ! ! D18 D(5,3,14,15) 62.521 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,16) 179.493 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,12) 0.1038 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,13) -179.7066 calculate D2E/DX2 analytically ! ! D22 D(14,9,11,12) -179.8553 calculate D2E/DX2 analytically ! ! D23 D(14,9,11,13) 0.3344 calculate D2E/DX2 analytically ! ! D24 D(10,9,14,3) 56.1209 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,15) -64.0402 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,16) 178.216 calculate D2E/DX2 analytically ! ! D27 D(11,9,14,3) -123.9185 calculate D2E/DX2 analytically ! ! D28 D(11,9,14,15) 115.9204 calculate D2E/DX2 analytically ! ! D29 D(11,9,14,16) -1.8233 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 1.503714 0.110034 0.300179 2 1 0 1.498858 0.214971 1.371866 3 6 0 0.739197 -1.074640 -0.235494 4 1 0 1.209566 -1.991662 0.109950 5 1 0 0.774576 -1.079146 -1.319843 6 6 0 2.150549 0.986431 -0.437725 7 1 0 2.681264 1.811429 -0.002213 8 1 0 2.174337 0.917697 -1.509851 9 6 0 -1.503789 0.109016 -0.300177 10 1 0 -1.499004 0.213969 -1.371864 11 6 0 -2.151219 0.984963 0.437737 12 1 0 -2.682494 1.809606 0.002236 13 1 0 -2.174960 0.916200 1.509863 14 6 0 -0.738467 -1.075146 0.235481 15 1 0 -1.208213 -1.992482 -0.109974 16 1 0 -0.773842 -1.079688 1.319830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076824 0.000000 3 C 1.508273 2.196313 0.000000 4 H 2.130689 2.558389 1.086972 0.000000 5 H 2.137817 3.073210 1.084935 1.751060 0.000000 6 C 1.315662 2.072310 2.506158 3.170872 2.634016 7 H 2.091126 2.415545 3.486465 4.079458 3.705000 8 H 2.092430 3.042103 2.766409 3.466830 2.445979 9 C 3.066839 3.438436 2.536969 3.455915 2.764487 10 H 3.438436 4.063893 2.821594 3.794329 2.616107 11 C 3.760713 3.845588 3.612439 4.501402 3.988723 12 H 4.527875 4.680006 4.481447 5.441450 4.695116 13 H 3.955487 3.742686 3.937261 4.676584 4.548450 14 C 2.536969 2.821594 1.550905 2.156523 2.169872 15 H 3.455915 3.794329 2.156523 2.427761 2.495880 16 H 2.764487 2.616107 2.169872 2.495880 3.060306 6 7 8 9 10 6 C 0.000000 7 H 1.073289 0.000000 8 H 1.074591 1.824474 0.000000 9 C 3.760713 4.527875 3.955487 0.000000 10 H 3.845588 4.680006 3.742686 1.076824 0.000000 11 C 4.389948 4.922346 4.744266 1.315662 2.072310 12 H 4.922346 5.363760 5.164370 2.091126 2.415545 13 H 4.744266 5.164370 5.294814 2.092430 3.042103 14 C 3.612439 4.481447 3.937261 1.508273 2.196313 15 H 4.501402 5.441450 4.676584 2.130689 2.558389 16 H 3.988723 4.695116 4.548450 2.137817 3.073210 11 12 13 14 15 11 C 0.000000 12 H 1.073289 0.000000 13 H 1.074591 1.824474 0.000000 14 C 2.506158 3.486465 2.766409 0.000000 15 H 3.170872 4.079458 3.466830 1.086972 0.000000 16 H 2.634016 3.705000 2.445979 1.084935 1.751060 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 -0.256693 1.511782 -0.109855 2 1 0 -1.328074 1.537865 -0.214800 3 6 0 0.256693 0.731734 1.074564 4 1 0 -0.075059 1.211558 1.991743 5 1 0 1.341612 0.735830 1.079087 6 6 0 0.499568 2.137368 -0.986026 7 1 0 0.079554 2.680700 -1.810847 8 1 0 1.571934 2.130208 -0.917278 9 6 0 0.256693 -1.511782 -0.109855 10 1 0 1.328074 -1.537865 -0.214800 11 6 0 -0.499568 -2.137368 -0.986026 12 1 0 -0.079554 -2.680700 -1.810847 13 1 0 -1.571934 -2.130208 -0.917278 14 6 0 -0.256693 -0.731734 1.074564 15 1 0 0.075059 -1.211558 1.991743 16 1 0 -1.341612 -0.735830 1.079087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7443663 2.1865465 1.7838547 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 218.7354800533 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: "\\icnas2.cc.ic.ac.uk\xj1213\Desktop\TS\CHAIR_TS_GUESS_FREEZ5_IRC_sec.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) = -231.691667007 A.U. after 1 cycles NFock= 1 Conv=0.83D-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 5.55D-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= 7.79D-07 1.93D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.81D-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= 4.44D-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= 8.16D-14 4.76D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-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 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97731 -0.86487 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63626 -0.59999 Alpha occ. eigenvalues -- -0.59896 -0.55353 -0.52381 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46624 -0.36011 -0.35781 Alpha virt. eigenvalues -- 0.19005 0.19673 0.28445 0.28764 0.30651 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35711 0.36480 0.37663 Alpha virt. eigenvalues -- 0.38333 0.38904 0.44015 0.50065 0.52806 Alpha virt. eigenvalues -- 0.59281 0.61877 0.84680 0.90494 0.93238 Alpha virt. eigenvalues -- 0.94762 0.94783 1.01700 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09194 1.12179 1.12276 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27927 1.30673 1.34603 Alpha virt. eigenvalues -- 1.35056 1.37256 1.40326 1.40427 1.44116 Alpha virt. eigenvalues -- 1.46234 1.48697 1.62138 1.62822 1.65839 Alpha virt. eigenvalues -- 1.72964 1.76962 1.97844 2.18681 2.25562 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.266744 0.398151 0.267083 -0.048814 -0.050538 0.549002 2 H 0.398151 0.461025 -0.041255 -0.000155 0.002268 -0.040212 3 C 0.267083 -0.041255 5.458562 0.387696 0.391216 -0.078352 4 H -0.048814 -0.000155 0.387696 0.503816 -0.023229 0.000535 5 H -0.050538 0.002268 0.391216 -0.023229 0.501022 0.001953 6 C 0.549002 -0.040212 -0.078352 0.000535 0.001953 5.187664 7 H -0.051142 -0.002165 0.002630 -0.000064 0.000056 0.396372 8 H -0.055072 0.002328 -0.001964 0.000080 0.002359 0.399977 9 C 0.001766 0.000186 -0.090275 0.003921 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001945 0.000060 11 C 0.000696 0.000060 0.000847 -0.000049 0.000081 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090275 -0.000404 0.248451 -0.045011 -0.041198 0.000847 15 H 0.003921 -0.000024 -0.045011 -0.001408 -0.001293 -0.000049 16 H -0.001258 0.001945 -0.041198 -0.001293 0.002908 0.000081 7 8 9 10 11 12 1 C -0.051142 -0.055072 0.001766 0.000186 0.000696 0.000006 2 H -0.002165 0.002328 0.000186 0.000019 0.000060 0.000001 3 C 0.002630 -0.001964 -0.090275 -0.000404 0.000847 -0.000071 4 H -0.000064 0.000080 0.003921 -0.000024 -0.000049 0.000001 5 H 0.000056 0.002359 -0.001258 0.001945 0.000081 0.000001 6 C 0.396372 0.399977 0.000696 0.000060 -0.000064 0.000004 7 H 0.467181 -0.021817 0.000006 0.000001 0.000004 0.000000 8 H -0.021817 0.472007 0.000027 0.000028 0.000000 0.000000 9 C 0.000006 0.000027 5.266744 0.398151 0.549002 -0.051142 10 H 0.000001 0.000028 0.398151 0.461025 -0.040212 -0.002165 11 C 0.000004 0.000000 0.549002 -0.040212 5.187664 0.396372 12 H 0.000000 0.000000 -0.051142 -0.002165 0.396372 0.467181 13 H 0.000000 0.000000 -0.055072 0.002328 0.399977 -0.021817 14 C -0.000071 0.000001 0.267083 -0.041255 -0.078352 0.002630 15 H 0.000001 0.000000 -0.048814 -0.000155 0.000535 -0.000064 16 H 0.000001 0.000004 -0.050538 0.002268 0.001953 0.000056 13 14 15 16 1 C 0.000027 -0.090275 0.003921 -0.001258 2 H 0.000028 -0.000404 -0.000024 0.001945 3 C 0.000001 0.248451 -0.045011 -0.041198 4 H 0.000000 -0.045011 -0.001408 -0.001293 5 H 0.000004 -0.041198 -0.001293 0.002908 6 C 0.000000 0.000847 -0.000049 0.000081 7 H 0.000000 -0.000071 0.000001 0.000001 8 H 0.000000 0.000001 0.000000 0.000004 9 C -0.055072 0.267083 -0.048814 -0.050538 10 H 0.002328 -0.041255 -0.000155 0.002268 11 C 0.399977 -0.078352 0.000535 0.001953 12 H -0.021817 0.002630 -0.000064 0.000056 13 H 0.472007 -0.001964 0.000080 0.002359 14 C -0.001964 5.458562 0.387696 0.391216 15 H 0.000080 0.387696 0.503816 -0.023229 16 H 0.002359 0.391216 -0.023229 0.501022 Mulliken charges: 1 1 C -0.190483 2 H 0.218205 3 C -0.457958 4 H 0.224000 5 H 0.213703 6 C -0.418514 7 H 0.209006 8 H 0.202042 9 C -0.190483 10 H 0.218205 11 C -0.418514 12 H 0.209006 13 H 0.202042 14 C -0.457958 15 H 0.224000 16 H 0.213703 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027722 3 C -0.020255 6 C -0.007466 9 C 0.027722 11 C -0.007466 14 C -0.020255 APT charges: 1 1 C 0.012765 2 H 0.013568 3 C 0.101882 4 H -0.042523 5 H -0.020671 6 C -0.133325 7 H 0.032806 8 H 0.035498 9 C 0.012765 10 H 0.013568 11 C -0.133325 12 H 0.032806 13 H 0.035498 14 C 0.101882 15 H -0.042523 16 H -0.020671 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.026334 3 C 0.038688 6 C -0.065022 9 C 0.026334 11 C -0.065022 14 C 0.038688 Electronic spatial extent (au): = 735.8357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3801 Tot= 0.3801 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.3023 YY= -41.8022 ZZ= -38.3895 XY= -0.1608 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5290 YY= -2.9709 ZZ= 0.4419 XY= -0.1608 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2364 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9298 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1554 XYZ= -0.7355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -101.9671 YYYY= -702.8808 ZZZZ= -250.2995 XXXY= -34.7281 XXXZ= 0.0000 YYYX= -41.0055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.1870 XXZZ= -62.3083 YYZZ= -134.0292 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5222 N-N= 2.187354800533D+02 E-N=-9.757218686585D+02 KE= 2.312791726645D+02 Symmetry A KE= 1.166987401546D+02 Symmetry B KE= 1.145804325099D+02 Exact polarizability: 56.401 9.123 52.086 0.000 0.000 59.719 Approx polarizability: 52.520 6.853 38.200 0.000 0.000 50.334 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 --- -2.2560 -0.0034 -0.0006 0.0023 1.6186 2.2722 Low frequencies --- 63.5358 98.1846 113.3588 Diagonal vibrational polarizability: 0.5943801 4.1711585 2.1081230 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -89.4495944 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 -- 63.5358 98.1846 113.3588 Red. masses -- 2.4677 2.2025 2.1796 Frc consts -- 0.0059 0.0125 0.0165 IR Inten -- 0.0309 0.0257 0.0132 Raman Activ -- 17.1740 6.2221 4.3483 Depolar (P) -- 0.7420 0.7500 0.7408 Depolar (U) -- 0.8519 0.8571 0.8511 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 0.10 0.20 0.08 -0.05 0.08 0.01 -0.13 0.25 0.13 8 1 0.05 0.40 0.29 -0.04 0.40 0.18 -0.05 -0.02 -0.18 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 -0.06 -0.20 0.11 -0.03 0.13 -0.03 0.06 -0.12 0.00 12 1 -0.10 -0.20 0.08 -0.05 0.08 -0.01 0.13 -0.25 0.13 13 1 -0.05 -0.40 0.29 -0.04 0.40 -0.18 0.05 0.02 -0.18 14 6 0.02 -0.01 -0.04 0.03 -0.03 0.07 -0.10 0.03 -0.07 15 1 0.09 -0.01 -0.06 0.03 0.05 0.10 -0.29 0.04 0.01 16 1 0.02 -0.04 0.03 0.03 -0.02 0.08 -0.10 0.17 -0.22 4 5 6 A B A Frequencies -- 289.7814 386.6199 465.5195 Red. masses -- 2.1464 1.7108 2.1416 Frc consts -- 0.1062 0.1507 0.2734 IR Inten -- 0.0334 2.8053 0.4529 Raman Activ -- 3.3564 2.1914 5.1109 Depolar (P) -- 0.7403 0.7500 0.1286 Depolar (U) -- 0.8508 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 -0.21 -0.14 -0.04 -0.16 -0.28 -0.13 -0.23 -0.01 -0.07 8 1 -0.06 0.26 -0.03 -0.05 0.25 0.02 0.00 0.21 -0.31 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 0.06 0.01 -0.02 -0.05 -0.02 0.02 0.02 -0.08 -0.11 12 1 0.21 0.14 -0.04 -0.16 -0.28 0.13 0.23 0.01 -0.07 13 1 0.06 -0.26 -0.03 -0.05 0.25 -0.02 0.00 -0.21 -0.31 14 6 -0.13 0.05 0.03 0.02 0.07 -0.13 0.03 -0.05 0.10 15 1 -0.28 -0.06 0.03 -0.22 -0.03 -0.09 0.28 -0.02 0.02 16 1 -0.13 0.23 -0.08 0.02 0.17 -0.33 0.03 -0.11 0.37 7 8 9 B A B Frequencies -- 483.6603 683.0882 729.3074 Red. masses -- 2.0144 1.4805 1.4003 Frc consts -- 0.2776 0.4070 0.4388 IR Inten -- 0.2442 8.0754 17.3876 Raman Activ -- 5.1350 22.6543 0.3666 Depolar (P) -- 0.7500 0.7077 0.7500 Depolar (U) -- 0.8571 0.8289 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 -0.23 0.21 0.09 -0.08 0.39 0.33 -0.02 -0.32 -0.25 8 1 0.00 0.05 -0.39 0.00 -0.24 -0.21 0.01 0.26 0.06 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 -0.02 0.08 0.10 0.01 0.00 0.03 0.02 0.01 0.04 12 1 -0.23 0.21 -0.09 0.08 -0.39 0.33 -0.02 -0.32 0.25 13 1 0.00 0.05 0.39 0.00 0.24 -0.21 0.01 0.26 -0.06 14 6 -0.06 -0.11 -0.01 0.02 0.05 -0.02 -0.05 -0.06 -0.01 15 1 -0.23 -0.09 0.06 0.17 -0.04 -0.12 0.25 -0.09 -0.13 16 1 -0.06 -0.13 -0.24 0.02 -0.01 0.13 -0.04 -0.28 0.21 10 11 12 A B A Frequencies -- 878.1521 929.0168 1050.9324 Red. masses -- 2.3739 1.9774 1.3519 Frc consts -- 1.0786 1.0055 0.8797 IR Inten -- 0.1833 0.4117 2.9437 Raman Activ -- 15.7855 2.9045 2.2473 Depolar (P) -- 0.2010 0.7500 0.2660 Depolar (U) -- 0.3347 0.8571 0.4203 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 -0.19 -0.31 -0.02 0.30 0.04 -0.22 0.28 0.06 -0.15 8 1 0.00 0.17 -0.02 -0.02 -0.10 0.21 -0.06 -0.18 0.27 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 0.01 0.04 0.06 -0.01 0.04 0.06 0.04 -0.02 -0.02 12 1 0.19 0.31 -0.02 0.30 0.04 0.22 -0.28 -0.06 -0.15 13 1 0.00 -0.17 -0.02 -0.02 -0.10 -0.21 0.06 0.18 0.27 14 6 0.05 0.08 -0.17 0.10 -0.10 -0.05 -0.11 -0.02 -0.03 15 1 0.32 0.34 -0.13 -0.22 -0.30 -0.04 0.23 0.01 -0.12 16 1 0.05 -0.02 0.12 0.09 0.20 -0.24 -0.10 -0.04 0.33 13 14 15 B A B Frequencies -- 1072.5098 1077.1749 1108.3387 Red. masses -- 1.8489 3.0826 1.2249 Frc consts -- 1.2530 2.1074 0.8865 IR Inten -- 13.2410 0.5898 100.9135 Raman Activ -- 1.3678 13.0294 0.4305 Depolar (P) -- 0.7500 0.6608 0.7500 Depolar (U) -- 0.8571 0.7958 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 0.09 0.41 0.17 -0.21 -0.03 0.19 -0.01 0.19 0.14 8 1 0.00 -0.03 0.02 0.01 0.10 -0.06 -0.02 0.49 0.34 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 0.00 -0.01 0.06 -0.01 0.05 0.06 0.00 -0.08 0.05 12 1 0.09 0.41 -0.17 0.21 0.03 0.19 -0.01 0.19 -0.14 13 1 0.00 -0.03 -0.02 -0.01 -0.10 -0.06 -0.02 0.49 -0.34 14 6 -0.01 0.04 -0.17 -0.06 -0.27 -0.09 0.00 -0.01 0.03 15 1 0.30 -0.02 -0.30 -0.03 -0.35 -0.14 -0.06 0.00 0.05 16 1 0.00 -0.22 0.12 -0.06 -0.36 -0.17 0.00 0.02 -0.02 16 17 18 A B A Frequencies -- 1110.7009 1158.9295 1163.0730 Red. masses -- 1.2525 1.2154 1.1878 Frc consts -- 0.9104 0.9618 0.9467 IR Inten -- 43.0026 0.9554 0.6530 Raman Activ -- 2.8395 0.2456 8.5867 Depolar (P) -- 0.7497 0.7500 0.6729 Depolar (U) -- 0.8569 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 -0.01 -0.29 -0.18 0.22 -0.13 -0.25 0.01 -0.32 -0.21 8 1 0.02 -0.47 -0.33 -0.05 -0.10 0.23 0.00 0.13 0.08 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 -0.08 0.06 -0.04 0.05 0.01 0.00 -0.04 0.03 12 1 0.01 0.29 -0.18 0.22 -0.13 0.25 -0.01 0.32 -0.21 13 1 -0.02 0.47 -0.33 -0.05 -0.10 -0.23 0.00 -0.13 0.08 14 6 0.00 -0.01 0.00 -0.01 0.02 -0.02 0.01 0.01 0.01 15 1 -0.01 -0.04 -0.01 0.04 0.17 0.04 0.01 -0.08 -0.04 16 1 0.00 -0.03 -0.01 -0.01 -0.28 -0.08 0.01 0.04 -0.02 19 20 21 B A A Frequencies -- 1181.0186 1306.2986 1376.2776 Red. masses -- 1.3551 1.9528 1.1609 Frc consts -- 1.1136 1.9633 1.2956 IR Inten -- 6.9523 0.0134 0.5837 Raman Activ -- 1.6321 1.6979 21.3794 Depolar (P) -- 0.7500 0.5991 0.3739 Depolar (U) -- 0.8571 0.7493 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 -0.16 -0.28 -0.06 -0.27 -0.12 0.15 -0.04 -0.04 0.00 8 1 0.04 0.18 -0.15 0.06 0.17 -0.23 -0.01 0.02 0.04 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 0.03 0.02 -0.04 -0.05 0.04 0.05 0.01 0.02 0.01 12 1 -0.16 -0.28 0.06 0.27 0.12 0.15 0.04 0.04 0.00 13 1 0.04 0.18 0.15 -0.06 -0.17 -0.23 0.01 -0.02 0.04 14 6 0.01 0.00 -0.05 -0.14 0.03 0.01 0.02 0.06 0.00 15 1 0.04 -0.12 -0.11 0.15 0.08 -0.06 0.01 -0.59 -0.34 16 1 0.01 0.17 0.11 -0.13 -0.05 0.30 0.03 0.12 0.06 22 23 24 B A B Frequencies -- 1387.0140 1464.0576 1465.1977 Red. masses -- 1.3262 1.2617 1.2490 Frc consts -- 1.5032 1.5934 1.5799 IR Inten -- 0.6771 0.0430 1.3041 Raman Activ -- 11.2531 21.4563 25.8970 Depolar (P) -- 0.7500 0.3116 0.7500 Depolar (U) -- 0.8571 0.4751 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 -0.18 -0.08 0.10 0.03 0.00 -0.01 0.01 0.00 0.01 8 1 0.02 0.07 -0.09 0.10 0.18 -0.25 0.10 0.16 -0.24 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 0.02 -0.03 -0.04 -0.08 -0.01 -0.02 0.08 0.01 0.01 12 1 -0.18 -0.08 -0.10 -0.03 0.00 -0.01 0.01 0.00 -0.01 13 1 0.02 0.07 0.09 -0.10 -0.18 -0.25 0.10 0.16 0.24 14 6 0.06 0.01 -0.01 0.01 0.03 0.01 -0.01 0.02 0.01 15 1 -0.03 0.20 0.13 -0.01 -0.04 -0.02 -0.03 -0.13 -0.06 16 1 0.06 -0.47 -0.36 0.01 -0.19 -0.08 -0.02 -0.01 0.05 25 26 27 A B A Frequencies -- 1484.1214 1511.4857 1614.3922 Red. masses -- 1.2419 1.3229 1.1717 Frc consts -- 1.6117 1.7807 1.7993 IR Inten -- 1.0456 1.4547 2.2893 Raman Activ -- 6.8534 3.4859 11.0856 Depolar (P) -- 0.4918 0.7500 0.1588 Depolar (U) -- 0.6593 0.8571 0.2740 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 0.09 0.02 -0.06 -0.06 -0.01 0.04 0.42 0.12 -0.15 8 1 -0.02 -0.01 0.04 -0.03 -0.08 0.09 0.02 0.23 -0.34 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 0.02 -0.01 -0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 12 1 -0.09 -0.02 -0.06 -0.06 -0.01 -0.04 -0.42 -0.12 -0.15 13 1 0.02 0.01 0.04 -0.03 -0.08 -0.09 -0.02 -0.23 -0.34 14 6 -0.04 0.08 0.02 0.00 0.08 0.08 -0.01 -0.02 0.00 15 1 0.00 -0.04 -0.06 -0.05 -0.57 -0.24 0.17 -0.02 -0.07 16 1 -0.04 -0.62 -0.20 0.00 -0.24 -0.12 -0.01 0.17 -0.09 28 29 30 B B A Frequencies -- 1617.6886 1645.5970 1650.0233 Red. masses -- 1.1926 1.0836 1.1031 Frc consts -- 1.8388 1.7289 1.7695 IR Inten -- 3.0621 15.8154 1.3074 Raman Activ -- 16.5211 17.8191 12.1467 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 0.45 0.13 -0.16 0.02 0.01 -0.01 0.14 0.03 -0.05 8 1 0.02 0.24 -0.36 0.00 0.02 -0.02 0.00 0.08 -0.10 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 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 0.45 0.13 0.16 0.02 0.01 0.01 -0.14 -0.03 -0.05 13 1 0.02 0.24 0.36 0.00 0.02 0.02 0.00 -0.08 -0.10 14 6 0.01 0.02 0.02 -0.04 -0.02 0.04 0.03 0.00 -0.05 15 1 -0.05 -0.03 0.02 0.48 0.04 -0.13 -0.46 -0.05 0.11 16 1 0.01 -0.11 -0.05 -0.02 0.22 -0.45 0.02 -0.15 0.46 31 32 33 B A B Frequencies -- 1858.1605 1858.6636 3184.2186 Red. masses -- 4.0306 4.0961 1.0617 Frc consts -- 8.1995 8.3373 6.3423 IR Inten -- 8.7255 6.5697 15.8648 Raman Activ -- 12.3843 31.8376 44.3050 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 -0.34 0.01 -0.04 -0.34 0.01 -0.05 0.00 0.00 0.00 8 1 0.14 -0.19 0.29 0.14 -0.19 0.29 0.01 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 0.14 0.12 0.17 -0.14 -0.12 -0.17 0.00 0.00 0.00 12 1 -0.34 0.01 0.04 0.34 -0.01 -0.05 0.00 0.00 0.00 13 1 0.14 -0.19 -0.29 -0.14 0.19 0.29 0.01 0.00 0.00 14 6 0.01 0.02 0.02 -0.01 -0.02 -0.03 0.01 0.02 -0.04 15 1 -0.04 0.06 0.06 0.01 -0.06 -0.06 0.21 -0.28 0.54 16 1 0.01 -0.09 -0.07 -0.01 0.06 0.10 -0.30 0.01 -0.01 34 35 36 A A B Frequencies -- 3197.8523 3224.9441 3241.3508 Red. masses -- 1.0595 1.1019 1.0986 Frc consts -- 6.3836 6.7521 6.8006 IR Inten -- 51.8931 6.9249 27.2767 Raman Activ -- 185.6289 103.6828 24.4379 Depolar (P) -- 0.0854 0.7473 0.7500 Depolar (U) -- 0.1574 0.8554 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 0.49 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 8 1 -0.01 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 13 1 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 14 6 0.02 0.02 -0.04 0.06 -0.01 0.03 0.06 -0.01 0.02 15 1 0.19 -0.25 0.49 -0.11 0.17 -0.34 -0.08 0.13 -0.24 16 1 -0.40 0.01 -0.01 -0.58 0.00 0.00 -0.63 0.00 0.00 37 38 39 A B B Frequencies -- 3303.1878 3304.8883 3316.4593 Red. masses -- 1.0702 1.0687 1.0854 Frc consts -- 6.8799 6.8776 7.0335 IR Inten -- 2.0981 37.2136 6.4224 Raman Activ -- 21.0867 20.8163 6.2981 Depolar (P) -- 0.5680 0.7500 0.7500 Depolar (U) -- 0.7245 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 0.46 -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 -0.14 0.17 -0.26 -0.15 0.18 -0.28 0.11 -0.13 0.20 8 1 0.30 0.00 0.02 0.32 0.00 0.02 -0.46 0.01 -0.03 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 0.46 -0.01 -0.04 11 6 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.03 0.01 0.02 12 1 0.14 -0.17 -0.26 -0.15 0.18 0.28 0.11 -0.13 -0.20 13 1 -0.30 0.00 0.02 0.32 0.00 -0.02 -0.46 0.01 0.03 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.03 0.01 -0.02 0.03 0.01 -0.01 0.03 16 1 -0.04 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 40 41 42 A A B Frequencies -- 3316.5689 3385.4516 3385.8353 Red. masses -- 1.0836 1.1139 1.1138 Frc consts -- 7.0226 7.5216 7.5230 IR Inten -- 2.5958 9.9666 32.0383 Raman Activ -- 224.2793 78.1148 48.3957 Depolar (P) -- 0.1380 0.5339 0.7500 Depolar (U) -- 0.2426 0.6961 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 0.12 -0.14 0.21 0.21 -0.28 0.42 -0.21 0.28 -0.42 8 1 -0.48 0.01 -0.03 0.42 0.00 0.02 -0.42 0.00 -0.02 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 -0.03 -0.02 -0.02 0.05 -0.02 -0.04 0.05 -0.02 -0.04 12 1 -0.12 0.14 0.21 -0.21 0.28 0.42 -0.21 0.28 0.42 13 1 0.48 -0.01 -0.03 -0.42 0.00 0.02 -0.42 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 16 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 ------------------- - 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 -- 314.17586 825.384311011.70862 X 0.13269 0.00000 0.99116 Y 0.99116 0.00000 -0.13269 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27569 0.10494 0.08561 Rotational constants (GHZ): 5.74437 2.18655 1.78385 Zero-point vibrational energy 401602.2 (Joules/Mol) 95.98522 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.41 141.27 163.10 416.93 556.26 (Kelvin) 669.78 695.88 982.81 1049.31 1263.46 1336.65 1512.06 1543.10 1549.81 1594.65 1598.05 1667.44 1673.40 1699.22 1879.47 1980.15 1995.60 2106.45 2108.09 2135.32 2174.69 2322.75 2327.49 2367.64 2374.01 2673.48 2674.20 4581.37 4600.99 4639.97 4663.58 4752.54 4754.99 4771.64 4771.80 4870.90 4871.46 Zero-point correction= 0.152962 (Hartree/Particle) Thermal correction to Energy= 0.159872 Thermal correction to Enthalpy= 0.160817 Thermal correction to Gibbs Free Energy= 0.122188 Sum of electronic and zero-point Energies= -231.538705 Sum of electronic and thermal Energies= -231.531795 Sum of electronic and thermal Enthalpies= -231.530850 Sum of electronic and thermal Free Energies= -231.569479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.322 23.329 81.301 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 16.485 Vibration 1 0.597 1.972 4.344 Vibration 2 0.604 1.950 3.490 Vibration 3 0.607 1.938 3.211 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 0.627436D-56 -56.202431 -129.410879 Total V=0 0.142935D+15 14.155139 32.593412 Vib (Bot) 0.234160D-68 -68.630487 -158.027536 Vib (Bot) 1 0.324881D+01 0.511724 1.178288 Vib (Bot) 2 0.209095D+01 0.320344 0.737619 Vib (Bot) 3 0.180545D+01 0.256585 0.590809 Vib (Bot) 4 0.660001D+00 -0.180455 -0.415513 Vib (Bot) 5 0.465481D+00 -0.332098 -0.764684 Vib (Bot) 6 0.363700D+00 -0.439257 -1.011426 Vib (Bot) 7 0.344706D+00 -0.462551 -1.065062 Vib (V=0) 0.533437D+02 1.727083 3.976756 Vib (V=0) 1 0.378706D+01 0.578302 1.331589 Vib (V=0) 2 0.264990D+01 0.423230 0.974522 Vib (V=0) 3 0.237340D+01 0.375372 0.864325 Vib (V=0) 4 0.132801D+01 0.123202 0.283682 Vib (V=0) 5 0.118313D+01 0.073034 0.168167 Vib (V=0) 6 0.111829D+01 0.048553 0.111797 Vib (V=0) 7 0.110731D+01 0.044268 0.101931 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.916766D+05 4.962259 11.426023 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009976 0.000024396 0.000010283 2 1 -0.000003778 -0.000008782 0.000003267 3 6 -0.000036089 -0.000020247 -0.000009573 4 1 -0.000009835 0.000009333 0.000005247 5 1 -0.000000632 -0.000000825 -0.000007797 6 6 -0.000023056 0.000008548 -0.000006894 7 1 0.000005530 -0.000010014 0.000001053 8 1 0.000009037 -0.000002425 0.000000417 9 6 -0.000009993 0.000024389 -0.000010283 10 1 0.000003784 -0.000008779 -0.000003267 11 6 0.000023050 0.000008564 0.000006894 12 1 -0.000005524 -0.000010018 -0.000001053 13 1 -0.000009035 -0.000002431 -0.000000417 14 6 0.000036103 -0.000020223 0.000009573 15 1 0.000009828 0.000009340 -0.000005247 16 1 0.000000633 -0.000000825 0.000007797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036103 RMS 0.000012668 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045325 RMS 0.000008346 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 0.04754 0.05155 0.05163 Eigenvalues --- 0.05230 0.05244 0.05292 0.08768 0.09644 Eigenvalues --- 0.12646 0.12735 0.12938 0.13487 0.14047 Eigenvalues --- 0.14487 0.15717 0.16041 0.19305 0.20062 Eigenvalues --- 0.22576 0.24557 0.29862 0.33078 0.33100 Eigenvalues --- 0.36334 0.36335 0.37266 0.37522 0.38899 Eigenvalues --- 0.38926 0.39522 0.39528 0.39968 0.39979 Eigenvalues --- 0.74334 0.74428 Angle between quadratic step and forces= 66.85 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024944 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.73D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85022 0.00001 0.00000 0.00006 0.00006 2.85028 R3 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R4 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05405 R5 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 R6 2.93079 -0.00005 0.00000 -0.00016 -0.00016 2.93062 R7 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R8 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R9 2.03490 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 -0.00001 -0.00001 2.48623 R11 2.85022 0.00001 0.00000 0.00006 0.00006 2.85028 R12 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05408 -0.00001 0.00000 -0.00002 -0.00002 2.05405 R15 2.05023 0.00001 0.00000 0.00002 0.00002 2.05025 A1 2.01276 -0.00001 0.00000 -0.00008 -0.00008 2.01268 A2 2.08919 0.00001 0.00000 0.00007 0.00007 2.08927 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 0.00001 0.00000 -0.00005 -0.00005 1.90751 A5 1.91952 0.00001 0.00000 0.00004 0.00004 1.91956 A6 1.95557 -0.00001 0.00000 -0.00005 -0.00005 1.95551 A7 1.87551 0.00000 0.00000 0.00005 0.00005 1.87555 A8 1.89179 0.00000 0.00000 -0.00003 -0.00003 1.89176 A9 1.91196 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12651 -0.00001 0.00000 -0.00003 -0.00003 2.12648 A11 2.12686 0.00001 0.00000 0.00003 0.00003 2.12690 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A13 2.08919 0.00001 0.00000 0.00007 0.00007 2.08927 A14 2.01276 -0.00001 0.00000 -0.00008 -0.00008 2.01268 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12651 -0.00001 0.00000 -0.00003 -0.00003 2.12648 A17 2.12686 0.00001 0.00000 0.00003 0.00003 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A19 1.95557 -0.00001 0.00000 -0.00005 -0.00005 1.95551 A20 1.89179 0.00000 0.00000 -0.00003 -0.00003 1.89176 A21 1.91196 0.00001 0.00000 0.00006 0.00006 1.91201 A22 1.90755 0.00001 0.00000 -0.00005 -0.00005 1.90751 A23 1.91952 0.00001 0.00000 0.00004 0.00004 1.91956 A24 1.87551 0.00000 0.00000 0.00005 0.00005 1.87555 D1 -1.11771 0.00001 0.00000 -0.00014 -0.00014 -1.11785 D2 3.11046 0.00000 0.00000 -0.00019 -0.00019 3.11027 D3 0.97949 0.00000 0.00000 -0.00025 -0.00025 0.97924 D4 2.02319 0.00000 0.00000 -0.00020 -0.00020 2.02299 D5 -0.03182 0.00000 0.00000 -0.00025 -0.00025 -0.03207 D6 -2.16279 -0.00001 0.00000 -0.00031 -0.00031 -2.16310 D7 0.00181 0.00001 0.00000 0.00014 0.00014 0.00195 D8 -3.13647 -0.00001 0.00000 -0.00017 -0.00017 -3.13664 D9 -3.13907 0.00001 0.00000 0.00021 0.00021 -3.13886 D10 0.00584 -0.00001 0.00000 -0.00010 -0.00010 0.00573 D11 1.12011 0.00000 0.00000 -0.00010 -0.00010 1.12000 D12 -3.05671 0.00000 0.00000 -0.00022 -0.00022 -3.05694 D13 -1.01517 0.00000 0.00000 -0.00016 -0.00016 -1.01532 D14 -3.05671 0.00000 0.00000 -0.00022 -0.00022 -3.05694 D15 -0.95035 -0.00001 0.00000 -0.00034 -0.00034 -0.95069 D16 1.09120 0.00000 0.00000 -0.00027 -0.00027 1.09092 D17 -1.01517 0.00000 0.00000 -0.00016 -0.00016 -1.01532 D18 1.09120 0.00000 0.00000 -0.00027 -0.00027 1.09092 D19 3.13274 0.00000 0.00000 -0.00021 -0.00021 3.13254 D20 0.00181 0.00001 0.00000 0.00014 0.00014 0.00195 D21 -3.13647 -0.00001 0.00000 -0.00017 -0.00017 -3.13664 D22 -3.13907 0.00001 0.00000 0.00021 0.00021 -3.13886 D23 0.00584 -0.00001 0.00000 -0.00010 -0.00010 0.00573 D24 0.97949 0.00000 0.00000 -0.00025 -0.00025 0.97924 D25 -1.11771 0.00001 0.00000 -0.00014 -0.00014 -1.11785 D26 3.11046 0.00000 0.00000 -0.00019 -0.00019 3.11027 D27 -2.16279 -0.00001 0.00000 -0.00031 -0.00031 -2.16310 D28 2.02319 0.00000 0.00000 -0.00020 -0.00020 2.02299 D29 -0.03182 0.00000 0.00000 -0.00025 -0.00025 -0.03207 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000811 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-1.597990D-08 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(3,14) 1.5509 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0733 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0746 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.087 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0849 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3229 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.702 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2948 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9803 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0458 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4587 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.3918 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5471 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.84 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8603 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2994 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.702 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3229 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.84 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8603 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2994 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0458 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.3918 -DE/DX = 0.0 ! ! A21 A(3,14,16) 109.5471 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.2948 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.9803 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4587 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -64.0402 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 178.216 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 56.1209 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 115.9204 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -1.8233 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -123.9185 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 0.1038 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -179.7066 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -179.8553 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 0.3344 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) 64.1773 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) -175.1368 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) -58.1649 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) -175.1368 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -54.4509 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 62.521 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) -58.1649 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) 62.521 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) 179.493 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) 0.1038 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) -179.7066 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) -179.8553 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) 0.3344 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) 56.1209 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -64.0402 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 178.216 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) -123.9185 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 115.9204 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -1.8233 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|XJ1213|01-Mar-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,1.5037140712,0.1100343435,0.3001787068|H,1.49 88578105,0.2149710185,1.3718663335|C,0.7391970128,-1.074640492,-0.2354 939342|H,1.2095664968,-1.9916620501,0.1099497904|H,0.7745758227,-1.079 1456389,-1.3198430063|C,2.1505492579,0.986430553,-0.437724554|H,2.6812 638325,1.8114289501,-0.0022134152|H,2.174336661,0.9176969148,-1.509851 4665|C,-1.5037885551,0.1090161279,-0.3001773645|H,-1.4990036134,0.2139 693271,-1.3718636939|C,-2.1512191748,0.9849634336,0.4377367276|H,-2.68 24942849,1.8096063585,0.0022357852|H,-2.1749598575,0.9162003921,1.5098 627902|C,-0.7384665841,-1.0751455019,0.2354806346|H,-1.2082127672,-1.9 924822337,-0.1099744282|H,-0.7738423197,-1.0796880955,1.3198296508||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=8.349e-010|RMSF=1 .267e-005|ZeroPoint=0.1529622|Thermal=0.1598725|Dipole=0.0000508,-0.14 95271,-0.0000009|DipoleDeriv=-0.0980978,0.1635202,-0.036357,0.2223809, 0.028483,-0.0301957,0.0757502,0.0284396,0.107911,0.105685,-0.0522798,0 .0223623,-0.0682532,0.0490483,-0.0122573,-0.0090021,-0.0212562,-0.1140 284,0.1171376,-0.0498189,0.0082743,-0.0358021,0.1002355,-0.0346373,0.0 043846,0.0527509,0.0882728,-0.0507832,0.0727562,-0.0010755,0.0564745,- 0.1398339,0.0512233,-0.0546819,0.0507388,0.0630483,0.0276133,-0.034116 ,0.0031641,-0.035807,0.0481831,0.0308946,0.0027968,-0.0392026,-0.13780 9,-0.3173507,0.1219448,0.0385327,0.1023869,-0.1526778,0.0810892,-0.005 8555,0.0738412,0.0700528,0.0851458,-0.1206788,-0.0180077,-0.1496414,-0 .0134989,-0.0358477,-0.0274207,-0.0587837,0.0267704,0.1306199,-0.05480 4,-0.0168952,-0.0492908,0.0800904,-0.0433455,0.0140011,-0.00474,-0.104 2174,-0.0978355,-0.1636056,-0.0363795,-0.2224677,0.0282207,0.03017,0.0 757668,-0.0283891,0.107911,0.105603,0.052318,0.0223546,0.0682917,0.049 1298,0.0122745,-0.0090157,0.0212521,-0.114028,-0.3171982,-0.122057,0.0 385862,-0.1024987,-0.1528284,-0.0810658,-0.0058066,-0.0738479,0.070050 9,0.084962,0.120746,-0.0180306,0.1497087,-0.0133163,0.035835,-0.027458 8,0.0587645,0.0267716,0.1305492,0.0548385,-0.0169239,0.0493249,0.08016 06,0.0433363,0.0139985,0.0047518,-0.1042168,0.1170794,0.0498303,0.0082 514,0.0358135,0.1002939,0.0346431,0.0044209,-0.0527477,0.0882726,-0.05 06954,-0.0726956,-0.0010416,-0.0564133,-0.1399204,-0.0512266,-0.054648 1,-0.0507785,0.0630471,0.0275657,0.034102,0.0031856,0.0357929,0.048230 5,-0.0308901,0.0027706,0.0392068,-0.1378089|Polar=52.6158596,-0.002356 4,59.7185834,-9.2322727,-0.0031133,55.8719668|PolarDeriv=-9.473215,-4. 346025,1.8091506,4.8817231,-0.0425824,-0.7391085,1.3563917,-2.5343502, -6.8701167,0.9503953,4.5413846,-1.8464822,2.4819059,2.2435912,3.844972 4,-1.6134195,-2.4180903,-3.1579183,0.9788313,0.015146,-0.9973729,1.411 0609,0.1298265,0.3285371,-1.1460538,-0.5428162,0.0985748,0.1975616,1.3 601547,0.5797476,0.6544125,0.2348842,0.3678613,0.4522947,0.2622081,7.6 048839,10.4393203,1.2853918,-2.7447134,-3.564085,0.323201,0.2424647,-0 .1678214,-2.6446838,5.336187,0.0270691,-2.6981486,-0.4251589,-4.063424 9,0.5257494,-3.1831917,0.1036352,0.9956564,5.5708131,1.9491259,-3.4118 553,2.5809992,1.3129142,-0.2262628,0.055879,-1.5331233,2.5140882,-9.37 68216,-0.0834947,1.5528205,-0.3428426,1.5318972,-0.1671686,1.6106376,0 .9938811,-2.4313271,0.5065418,-0.7649876,-0.2609089,0.6550812,-1.81570 57,0.1212214,0.2794844,0.2574039,0.8634653,-1.0168182,0.0085193,-1.700 5904,-0.2312507,-0.542309,-0.144317,-0.495244,0.3224748,-1.416418,-6.5 370521,9.3066002,3.4873672,-3.3749907,-4.7657768,-0.3689332,0.7700771, -2.2599418,1.5837222,5.7780049,-1.3028459,-4.9018791,1.9424231,-3.1227 774,-3.5628277,-4.704623,1.513387,2.2212553,1.7757625,2.8857239,2.9304 434,2.3598034,1.222903,0.0720068,0.5319165,2.647436,3.6039473,5.655369 1,0.1864634,1.2958352,0.5127517,1.1342309,1.1037652,1.679397,1.6745169 ,1.9285895,0.2140169,0.0347157,0.3039008,1.0986396,-1.6669367,-0.00882 89,0.2637224,0.8483326,0.9964015,0.3987334,0.0159766,-1.4053542,-0.188 6133,-0.6679163,-0.2341284,-0.403206,1.376371,0.8597553,-7.5984475,9.4 78195,-4.3400184,-1.8103844,-4.8823936,-0.0428456,0.7403622,1.3594155, 2.5369501,-6.8677404,0.950175,-4.5408,-1.8461308,-2.4849392,2.2445269, -3.8419475,1.615102,-2.4171359,3.1578357,-0.9780715,0.0134522,0.997321 7,-1.4112832,0.1298082,-0.3289278,-1.1474478,0.5419738,0.1000279,0.197 5392,-1.3599414,0.5795846,-0.6547458,0.2347015,-0.3675475,-0.4524675,0 .2619733,-7.6048703,-9.3097978,3.479766,3.375808,4.766956,-0.3689736,- 0.7714061,-2.2641515,-1.5867585,5.7779649,-1.3029385,4.9007629,1.94204 24,3.1275927,-3.5639003,4.6997963,-1.5149564,2.220367,-1.7756836,-2.89 15085,2.9325483,-2.3596619,-1.2230424,0.0720336,-0.532263,2.6503854,-3 .604012,5.6489198,0.186489,-1.2956198,0.5123607,-1.1356986,1.1041108,- 1.6778744,-1.6758112,1.9274169,-0.2139629,-0.0357066,0.3052798,-1.0984 956,1.6669355,-0.0086615,-0.2635943,0.8496544,-0.9958851,0.3965931,0.0 161591,1.4053558,-0.1888516,0.6682449,-0.2339436,0.4028716,-1.3769576, 0.8587482,7.5984664,-10.4409424,1.2745918,2.7428169,3.5638624,0.323826 3,-0.2421677,-0.1785592,2.6418009,5.3415381,0.0276913,2.698446,-0.4251 88,4.0627078,0.526381,3.1839481,-0.104305,0.9957273,-5.5707937,-1.9434 489,-3.4097008,-2.5792553,-1.3127459,-0.2261308,-0.0556516,-1.531012,- 2.5110701,-9.3819317,-0.0833503,-1.5531125,-0.3429126,-1.5316889,-0.16 71337,-1.6109206,-0.9922316,-2.4320348,-0.5066062,0.7651656,-0.2593797 ,-0.6547462,1.8156143,0.1212949,-0.2793242,0.2590903,-0.8627733,-1.018 4846,0.0085908,1.7006864,-0.2314794,0.5425083,-0.1442916,0.4950703,-0. 3215138,-1.4166905,6.5370142|HyperPolar=-0.010318,10.1218461,0.0169849 ,-29.7212056,0.0004575,-0.5811282,-0.0005878,-0.0002589,0.7407407,0.00 00137|PG=C02 [X(C6H10)]|NImag=0||0.41074841,0.29611752,0.61762797,-0.1 3624292,-0.13261475,0.80356128,-0.05872368,-0.00675127,-0.00059028,0.0 4546683,-0.00720844,-0.06698311,-0.03266255,0.01824894,0.06248715,0.00 264065,-0.02665751,-0.35743585,-0.00399379,0.03082731,0.38384247,-0.11 754906,-0.04428263,-0.01910954,0.00259824,-0.00229876,0.00199995,0.475 91474,-0.04388936,-0.16568651,-0.03099182,-0.00391174,-0.00028786,0.00 073411,-0.03491915,0.58365209,-0.02219817,-0.03947839,-0.12751736,-0.0 1811328,-0.02958836,-0.01070143,0.02131745,-0.03340443,0.65832015,0.00 902361,-0.02227213,0.00847698,0.00020664,0.00103633,0.00007022,-0.1037 4074,0.09802144,-0.03922233,0.12160542,0.00980374,-0.02975723,0.012231 12,-0.00030627,0.00072485,-0.00092315,0.10137873,-0.25100581,0.0742702 1,-0.10654010,0.27805419,0.00761130,-0.01337668,0.00644825,0.00024398, 0.00081911,0.00018967,-0.04007980,0.07337351,-0.09029478,0.04269227,-0 .08228888,0.09173462,-0.00074319,-0.00097066,-0.02259530,-0.00069277,- 0.00340978,-0.00070711,-0.05803397,0.00056356,0.00773525,0.00040105,-0 .00066133,-0.01745843,0.06629924,-0.00035861,-0.00243166,-0.03544842,- 0.00343602,-0.00384677,-0.00182588,0.00041145,-0.05955100,0.00412075,- 0.00181185,0.00064990,0.03368481,0.00407862,0.06355613,0.00049398,0.00 048297,-0.01617933,-0.00114623,-0.00173078,0.00059636,0.00627199,0.000 15401,-0.33609093,-0.00004632,0.00058032,-0.01231686,-0.00842257,-0.00 072426,0.36855812,-0.21877135,-0.20067103,0.14645782,0.00811287,-0.003 91566,-0.00128284,-0.00212158,-0.01835123,0.01286425,-0.00156137,-0.00 162613,-0.00090288,0.00020149,0.00127043,0.00065683,0.39850990,-0.2002 5976,-0.34656870,0.19186297,-0.00155874,0.00767151,-0.00505877,-0.0219 7315,-0.01943782,0.01991902,-0.00125295,-0.00146273,-0.00080685,0.0009 7940,0.00128370,0.00101134,0.35782631,0.66638306,0.14803405,0.19357458 ,-0.30766929,0.02183626,0.02935902,-0.01922347,-0.00735381,-0.01091737 ,0.01385621,-0.00174312,-0.00348601,-0.00069592,-0.00047900,-0.0007307 0,0.00188471,-0.10138241,-0.08496496,0.80109472,-0.00254130,-0.0165392 7,-0.01029414,-0.00657130,0.00521822,-0.00027920,0.01021597,-0.0080599 9,0.00297786,-0.00190605,-0.00225786,-0.00070923,0.00010147,0.00034500 ,0.00016715,-0.12748700,-0.12320096,-0.05824350,0.12289469,-0.01433805 ,-0.01464243,-0.01469519,0.00516806,-0.00237996,0.00089259,-0.00760576 ,0.00511331,0.00293357,0.00073179,0.00060630,0.00031882,0.00025076,0.0 0030964,-0.00002908,-0.12381100,-0.23951589,-0.09360811,0.14262920,0.2 5089274,0.01417826,0.02141767,0.01320321,-0.00060823,0.00023894,0.0014 9862,0.00168262,0.00070915,-0.00242044,0.00001731,0.00026849,0.0002511 9,0.00016841,0.00022247,0.00047117,-0.06376175,-0.10127553,-0.12383539 ,0.06454223,0.10390847,0.12045564,0.00721944,-0.00149888,0.02154166,0. 00813904,-0.00839664,0.00237896,-0.00657680,0.00608356,0.00043855,0.00 099201,0.00123804,-0.00011422,0.00005109,-0.00041179,-0.00061157,-0.05 568186,-0.01039116,0.00248984,0.00443905,-0.00180135,-0.01667830,0.042 00419,-0.00341458,0.00738721,0.02849718,-0.00837377,0.00180681,0.00184 412,0.00575024,-0.00230370,0.00179056,-0.00063020,-0.00069878,-0.00004 121,-0.00033560,-0.00014144,-0.00047667,-0.00979401,-0.06542150,-0.026 31413,-0.00004475,0.00194484,-0.02604192,0.01644969,0.05648663,-0.0013 4153,-0.00492920,-0.02018135,0.00223848,0.00192106,-0.00016871,-0.0014 0997,-0.00082237,0.00108928,0.00008125,0.00006277,0.00023518,0.0006942 8,0.00101417,0.00113477,0.00778203,-0.01889333,-0.36494975,0.00146259, 0.00070907,-0.01001645,-0.00937261,0.02103451,0.39237093,0.00118960,0. 00082785,-0.00074371,0.00009664,-0.00006273,0.00003388,-0.02509351,0.0 3478538,-0.01384995,-0.00692279,0.00011914,0.00214305,0.00231653,-0.00 009754,-0.00083987,-0.00042817,0.00079764,0.00017709,-0.00012888,0.000 20948,-0.00004807,0.00028083,-0.00014681,-0.00004652,0.41115097,-0.000 82817,0.00168162,0.00049029,0.00001842,0.00000594,-0.00015226,0.006929 40,-0.00093278,-0.00314215,-0.00196771,0.00109641,0.00087933,-0.000692 22,-0.00011855,0.00027892,-0.00031082,-0.00051406,0.00002228,0.0001314 6,-0.00027400,0.00004407,-0.00016910,0.00013694,-0.00001078,-0.2962561 5,0.61722212,-0.00074338,-0.00049076,-0.00132426,0.00000418,0.00017731 ,-0.00002104,0.00659079,-0.01243347,0.00724861,0.00470146,-0.00020999, -0.00067276,0.00123031,-0.00128381,0.00024896,0.00034541,0.00040470,0. 00060347,0.00007663,0.00008725,-0.00014852,0.00015975,-0.00006437,-0.0 0016421,-0.13633667,0.13251983,0.80356455,0.00009661,-0.00001836,0.000 00430,0.00003626,0.00007219,0.00008796,0.00156436,-0.00084160,-0.00100 051,0.00026137,-0.00009903,0.00029231,-0.00038273,0.00020162,0.0006014 2,0.00003731,-0.00026336,0.00001925,0.00001463,0.00000013,0.00005138,- 0.00016256,0.00002803,0.00007752,-0.05873317,0.00675688,-0.00061240,0. 04549164,0.00006279,0.00000597,-0.00017730,-0.00007210,-0.00009173,-0. 00006231,-0.00107971,0.00080536,0.00037810,-0.00016962,-0.00005440,-0. 00030096,0.00047579,0.00009253,-0.00069479,0.00009052,-0.00003015,0.00 002254,-0.00001034,0.00002154,-0.00000510,-0.00002266,0.00005716,0.000 02364,0.00721401,-0.06697436,0.03266573,-0.01826044,0.06246310,0.00003 378,0.00015228,-0.00002104,0.00008792,0.00006237,0.00009235,0.00012195 ,-0.00022290,0.00021720,-0.00016949,-0.00004533,0.00031665,-0.00080954 ,0.00011536,0.00062769,0.00003747,-0.00026050,0.00001684,0.00001000,-0 .00001401,0.00004051,-0.00013882,0.00004501,0.00011213,0.00262263,0.02 666289,-0.35743511,-0.00397306,-0.03083399,0.38384171,-0.00042784,0.00 031087,0.00034569,0.00003719,-0.00009048,0.00003729,-0.00009097,0.0005 9408,-0.00068504,-0.00057221,-0.00001213,0.00006033,-0.00008012,0.0000 0476,0.00006371,-0.00009712,0.00018622,-0.00031238,-0.00003792,-0.0000 1923,0.00002358,0.00006714,-0.00004523,0.00003457,-0.21904387,0.200755 88,0.14659066,0.00810915,0.00391598,-0.00128623,0.39899637,-0.00079758 ,-0.00051439,-0.00040447,0.00026340,-0.00003004,0.00026053,-0.00102432 ,-0.00365867,0.00280338,0.00142840,0.00025625,-0.00048889,0.00022201,- 0.00001238,-0.00029005,-0.00018698,0.00102850,-0.00001667,0.00012945,0 .00012496,-0.00005589,0.00013583,-0.00012515,-0.00001437,0.20034460,-0 .34629141,-0.19176387,0.00155877,0.00767553,0.00505823,-0.35800677,0.6 6589449,0.00017710,-0.00002217,0.00060347,0.00001927,-0.00002253,0.000 01684,-0.00183631,0.00286634,-0.00176141,-0.00100058,0.00005513,0.0004 3315,-0.00015444,0.00005117,0.00046399,-0.00031240,0.00001648,-0.00031 497,-0.00003410,-0.00001791,0.00006493,-0.00001884,-0.00001638,0.00003 223,0.14816804,-0.19347441,-0.30767405,0.02185623,-0.02934384,-0.01922 377,-0.10144455,0.08489437,0.80109682,-0.00012864,-0.00013137,0.000076 68,0.00001462,0.00001033,0.00000999,0.00079198,-0.00158025,0.00050087, 0.00038374,-0.00009143,-0.00016214,-0.00006978,0.00000325,-0.00002180, -0.00003784,-0.00012956,-0.00003411,-0.00008061,-0.00000963,-0.0000061 7,-0.00001852,0.00002041,0.00001261,-0.00256229,0.01654761,-0.01030392 ,-0.00656424,-0.00522106,-0.00027866,-0.12765492,0.12327770,-0.0583055 8,0.12308860,-0.00020938,-0.00027423,-0.00008720,-0.00000014,0.0000215 5,0.00001402,0.00061428,-0.00222959,0.00086315,0.00075162,-0.00000382, -0.00024023,0.00002161,0.00001136,-0.00010900,0.00001912,0.00012489,0. 00001789,0.00000954,0.00004208,-0.00001060,0.00001912,-0.00002126,-0.0 0001766,0.01434609,-0.01462135,0.01468784,-0.00517089,-0.00238700,-0.0 0089283,0.12388781,-0.23935038,0.09356708,-0.14271685,0.25070139,-0.00 004804,-0.00004410,-0.00014852,0.00005138,0.00000514,0.00004051,0.0002 4830,-0.00060640,0.00054842,0.00027553,0.00002135,-0.00009104,-0.00009 074,0.00001934,-0.00001347,0.00002354,0.00005591,0.00006493,-0.0000061 8,0.00001060,-0.00001239,0.00000605,-0.00001382,0.00000399,0.01419299, -0.02140837,0.01320313,-0.00060813,-0.00023940,0.00149861,-0.06382903, 0.10123075,-0.12383298,0.06461107,-0.10386297,0.12045307,0.00028062,0. 00016920,0.00015971,-0.00016256,0.00002251,-0.00013879,-0.00040778,0.0 0119007,-0.00018560,-0.00032743,0.00000756,0.00016036,0.00000179,-0.00 000099,-0.00002546,0.00006720,-0.00013570,-0.00001885,-0.00001849,-0.0 0001911,0.00000604,-0.00002010,0.00003690,-0.00002990,0.00721610,0.001 49850,0.02156104,0.00812764,0.00840090,0.00238032,-0.05569559,0.010397 74,0.00247208,0.00443779,0.00180325,-0.01669597,0.04202656,0.00014691, 0.00013715,0.00006448,-0.00002818,0.00005715,-0.00004510,-0.00010296,0 .00091017,-0.00012095,-0.00024447,-0.00001109,0.00014281,-0.00015334,- 0.00001934,0.00021989,0.00004536,-0.00012521,0.00001637,-0.00002041,-0 .00002129,0.00001383,-0.00003692,0.00001298,0.00000107,0.00341448,0.00 739084,-0.02848219,0.00837804,0.00181826,-0.00184248,0.00980053,-0.065 40834,0.02631952,0.00004642,0.00194578,0.02603073,-0.01645940,0.056464 78,-0.00004652,0.00001075,-0.00016421,0.00007754,-0.00002358,0.0001121 3,0.00001578,-0.00000910,0.00035812,0.00005540,0.00001196,0.00001375,- 0.00025403,0.00007561,0.00008473,0.00003456,0.00001439,0.00003223,0.00 001259,0.00001767,0.00000399,-0.00002990,-0.00000109,0.00004534,-0.001 34484,0.00492863,-0.02018164,0.00223988,-0.00191951,-0.00016875,0.0077 6931,0.01890231,-0.36494919,0.00146308,-0.00070793,-0.01001613,-0.0093 5851,-0.02104502,0.39237041,-0.02506515,-0.00694588,0.00658225,0.00156 306,0.00108022,0.00012181,-0.15251318,0.00349520,0.02282816,-0.0210001 4,-0.00176567,0.00803709,-0.00397891,0.00000515,0.00068326,-0.00009127 ,0.00102677,-0.00183435,0.00079132,-0.00061223,0.00024788,-0.00040704, 0.00010207,0.00001577,-0.11760900,0.04431554,-0.01913005,0.00259402,0. 00230069,0.00200047,-0.00214899,0.02198499,-0.00736096,0.01020532,0.00 760920,0.00168319,-0.00656876,-0.00575312,-0.00141060,0.47586732,-0.03 480161,-0.00096133,0.01243784,0.00084212,0.00080667,0.00022299,-0.0035 4082,-0.08579364,-0.00081622,0.03330002,0.00072442,-0.01124044,-0.0001 3763,-0.00029649,0.00050768,-0.00059165,-0.00365830,-0.00286761,0.0015 8229,-0.00222893,0.00060653,-0.00119096,0.00090943,0.00000912,0.043922 31,-0.16562743,0.03097836,0.00391392,-0.00028399,-0.00073262,0.0183628 2,-0.01941030,0.01091196,0.00806341,0.00512401,-0.00070791,-0.00608646 ,-0.00231173,0.00082137,0.03484564,0.58369868,-0.01385252,0.00313263,0 .00724880,-0.00100024,-0.00037878,0.00021720,0.02282756,0.00083197,-0. 10559503,-0.01340585,0.00005357,0.00372924,0.03999841,0.00049283,-0.01 098597,-0.00068314,-0.00280387,-0.00176148,0.00050147,-0.00086284,0.00 054841,-0.00018570,0.00012083,0.00035812,-0.02222445,0.03946283,-0.127 51649,-0.01813333,0.02957618,-0.01070107,0.01287801,-0.01991068,0.0138 5610,0.00297995,-0.00293145,-0.00242048,0.00043969,-0.00179030,0.00108 927,0.02129517,0.03341799,0.65832098,-0.00692404,0.00196220,0.00470134 ,0.00026119,0.00016984,-0.00016952,-0.02097870,-0.03331461,-0.01340623 ,0.00156018,0.00042904,-0.00115853,0.00159699,-0.00004693,0.00037539,- 0.00057124,-0.00142895,-0.00100056,0.00038419,-0.00075136,0.00027554,- 0.00032759,0.00024426,0.00005542,0.00901512,0.02229837,0.00848557,0.00 020713,-0.00103668,0.00006958,-0.00156332,0.00125291,-0.00174548,-0.00 190709,-0.00073349,0.00001748,0.00099243,0.00063135,0.00008130,-0.1036 0530,-0.09792078,-0.03917306,0.12146069,-0.00012462,0.00109767,0.00021 321,0.00009924,-0.00005422,0.00004521,0.00175082,0.00070284,-0.0000627 2,-0.00042861,0.00095409,0.00002838,-0.00038256,-0.00007285,0.00057266 ,0.00001157,0.00025528,-0.00005582,0.00009169,-0.00000427,-0.00002116, -0.00000777,-0.00001093,-0.00001192,-0.00977748,-0.02974875,-0.0122258 1,0.00030591,0.00072435,0.00092320,0.00162607,-0.00146083,0.00348482,0 .00225616,0.00060734,-0.00026848,-0.00123689,-0.00069919,-0.00006273,- 0.10127806,-0.25113943,-0.07429883,0.10643316,0.27819689,0.00214364,-0 .00087785,-0.00067277,0.00029211,0.00030116,0.00031665,0.00802947,0.01 124586,0.00372938,-0.00115852,-0.00002916,0.00023740,-0.00065578,0.000 46219,0.00048229,0.00006000,0.00048893,0.00043315,-0.00016230,0.000240 12,-0.00009104,0.00016046,-0.00014270,0.00001375,0.00760209,0.01338140 ,0.00644826,0.00024454,-0.00081894,0.00018967,-0.00090340,0.00080622,- 0.00069587,-0.00070899,-0.00031930,0.00025119,-0.00011426,0.00004112,0 .00023518,-0.04003118,-0.07340272,-0.09029661,0.04263766,0.08232018,0. 09173666,0.00231599,0.00069386,0.00122945,-0.00038227,-0.00047610,-0.0 0080946,-0.00397900,0.00013463,0.03999873,0.00159670,0.00038370,-0.000 65546,-0.00698817,-0.00015654,0.00180010,-0.00007997,-0.00022205,-0.00 015440,-0.00006976,-0.00002167,-0.00009072,0.00000168,0.00015336,-0.00 025398,-0.00074410,0.00097209,-0.02261937,-0.00069742,0.00341193,-0.00 070831,0.00020302,-0.00098013,-0.00047950,0.00010187,-0.00025090,0.000 16856,0.00005058,0.00033572,0.00069497,-0.05803331,-0.00056263,0.00773 804,0.00039937,0.00066138,-0.01743553,0.06630478,0.00009921,-0.0001180 3,0.00128464,-0.00020195,0.00009206,-0.00011591,-0.00000766,-0.0002963 9,-0.00046551,0.00004806,-0.00007255,-0.00046264,0.00015137,0.00058724 ,0.00024686,-0.00000480,-0.00001254,-0.00005128,-0.00000330,0.00001134 ,-0.00001940,0.00000101,-0.00001924,-0.00007579,0.00035975,-0.00243118 ,0.03543322,0.00343818,-0.00384216,0.00182534,-0.00127118,0.00128218,0 .00073037,-0.00034514,0.00030924,-0.00022235,0.00041193,-0.00014092,-0 .00101371,-0.00041050,-0.05955161,-0.00411207,0.00181168,0.00065200,-0 .03369651,-0.00407665,0.06355057,-0.00083968,-0.00027949,0.00024897,0. 00060094,0.00069519,0.00062770,0.00068361,-0.00050708,-0.01098599,0.00 037578,-0.00057241,0.00048227,0.00180027,-0.00024564,0.00103377,0.0000 6351,0.00029009,0.00046400,-0.00002187,0.00010898,-0.00001347,-0.00002 531,-0.00021991,0.00008473,0.00049431,-0.00048246,-0.01617890,-0.00114 736,0.00172995,0.00059640,0.00065750,-0.00101090,0.00188471,0.00016713 ,0.00002919,0.00047117,-0.00061189,0.00047624,0.00113477,0.00627208,-0 .00014633,-0.33609099,-0.00004590,-0.00058019,-0.01231729,-0.00842311, 0.00071476,0.36855814||-0.00000998,-0.00002440,-0.00001028,0.00000378, 0.00000878,-0.00000327,0.00003609,0.00002025,0.00000957,0.00000983,-0. 00000933,-0.00000525,0.00000063,0.00000083,0.00000780,0.00002306,-0.00 000855,0.00000689,-0.00000553,0.00001001,-0.00000105,-0.00000904,0.000 00242,-0.00000042,0.00000999,-0.00002439,0.00001028,-0.00000378,0.0000 0878,0.00000327,-0.00002305,-0.00000856,-0.00000689,0.00000552,0.00001 002,0.00000105,0.00000904,0.00000243,0.00000042,-0.00003610,0.00002022 ,-0.00000957,-0.00000983,-0.00000934,0.00000525,-0.00000063,0.00000082 ,-0.00000780|||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 01 17:35:18 2016.