Entering Link 1 = C:\G09W\l1.exe PID= 616. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Dec-2012 ****************************************** %chk=C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\ALLYL_CHAIR_TS_GUESS_1_FREQ_ OPT_1_2.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 -1.4125 -0.00013 -0.27772 H -1.8043 0.00016 -1.27969 C -0.97719 1.20591 0.25707 H -0.82296 1.27726 1.3178 H -1.30122 2.12563 -0.19768 C 1.41247 0.00045 0.27771 H 1.80417 0.00089 1.27973 C 0.9775 -1.20603 -0.25641 H 0.8238 -1.27838 -1.31714 H 1.30131 -2.12534 0.19943 C 0.97669 1.2063 -0.25708 H 0.82241 1.27755 -1.31779 H 1.30031 2.12619 0.19764 C -0.97697 -1.20641 0.2564 H -0.82313 -1.27867 1.31712 H -1.3005 -2.12584 -0.19937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.076 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.0206 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(8,16) 2.4574 calculate D2E/DX2 analytically ! ! R19 R(9,14) 2.3925 calculate D2E/DX2 analytically ! ! R20 R(10,14) 2.4573 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1901 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.1938 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.5002 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8651 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0125 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8435 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 90.4754 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 127.3203 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8148 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 122.6829 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 82.2953 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 85.568 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 87.0634 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5856 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 118.1913 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 118.189 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 120.5028 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 118.8755 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 119.0042 calculate D2E/DX2 analytically ! ! A20 A(6,8,14) 101.8548 calculate D2E/DX2 analytically ! ! A21 A(6,8,15) 90.5243 calculate D2E/DX2 analytically ! ! A22 A(6,8,16) 127.3279 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 113.8175 calculate D2E/DX2 analytically ! ! A24 A(9,8,15) 122.6636 calculate D2E/DX2 analytically ! ! A25 A(9,8,16) 82.2453 calculate D2E/DX2 analytically ! ! A26 A(10,8,15) 85.522 calculate D2E/DX2 analytically ! ! A27 A(10,8,16) 87.0961 calculate D2E/DX2 analytically ! ! A28 A(15,8,16) 43.5853 calculate D2E/DX2 analytically ! ! A29 A(3,11,6) 101.8427 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5853 calculate D2E/DX2 analytically ! ! A31 A(4,11,6) 90.4757 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 122.6815 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 85.5664 calculate D2E/DX2 analytically ! ! A34 A(5,11,6) 127.319 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 82.294 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 87.0617 calculate D2E/DX2 analytically ! ! A37 A(6,11,12) 118.8635 calculate D2E/DX2 analytically ! ! A38 A(6,11,13) 119.0162 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.815 calculate D2E/DX2 analytically ! ! A40 A(1,14,8) 101.8587 calculate D2E/DX2 analytically ! ! A41 A(1,14,9) 90.5284 calculate D2E/DX2 analytically ! ! A42 A(1,14,10) 127.3332 calculate D2E/DX2 analytically ! ! A43 A(1,14,15) 118.8762 calculate D2E/DX2 analytically ! ! A44 A(1,14,16) 119.0015 calculate D2E/DX2 analytically ! ! A45 A(9,14,10) 43.5854 calculate D2E/DX2 analytically ! ! A46 A(9,14,15) 122.657 calculate D2E/DX2 analytically ! ! A47 A(9,14,16) 85.5277 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 82.2394 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 87.1001 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8174 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5036 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.1018 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2109 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -67.0932 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -92.3326 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,4) -35.8054 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,5) 177.7929 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,11) 68.4802 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 92.5979 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,13) 67.3585 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,8) 91.2492 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,9) 67.1114 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,10) 92.4234 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) -164.4746 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) -18.0673 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,8) -68.4411 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,9) -92.5789 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,10) -67.2669 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,15) 35.8351 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -177.7576 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,6) -55.0185 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) -164.4754 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) -18.064 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,14) 91.2448 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,15) 67.1058 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,16) 92.4186 calculate D2E/DX2 analytically ! ! D27 D(11,6,8,9) 35.8372 calculate D2E/DX2 analytically ! ! D28 D(11,6,8,10) -177.7514 calculate D2E/DX2 analytically ! ! D29 D(11,6,8,14) -68.4426 calculate D2E/DX2 analytically ! ! D30 D(11,6,8,15) -92.5816 calculate D2E/DX2 analytically ! ! D31 D(11,6,8,16) -67.2688 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,3) -91.2045 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,4) -67.0864 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,5) -92.3277 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,12) 164.5126 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,13) 18.1067 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,3) 68.4834 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,4) 92.6014 calculate D2E/DX2 analytically ! ! D39 D(8,6,11,5) 67.3602 calculate D2E/DX2 analytically ! ! D40 D(8,6,11,12) -35.7995 calculate D2E/DX2 analytically ! ! D41 D(8,6,11,13) 177.7946 calculate D2E/DX2 analytically ! ! D42 D(6,8,14,1) 54.932 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412500 -0.000128 -0.277716 2 1 0 -1.804299 0.000155 -1.279688 3 6 0 -0.977185 1.205905 0.257072 4 1 0 -0.822956 1.277259 1.317795 5 1 0 -1.301222 2.125633 -0.197677 6 6 0 1.412474 0.000453 0.277713 7 1 0 1.804167 0.000893 1.279728 8 6 0 0.977504 -1.206030 -0.256406 9 1 0 0.823795 -1.278381 -1.317135 10 1 0 1.301313 -2.125339 0.199428 11 6 0 0.976694 1.206300 -0.257075 12 1 0 0.822412 1.277548 -1.317786 13 1 0 1.300310 2.126187 0.197640 14 6 0 -0.976968 -1.206407 0.256403 15 1 0 -0.823132 -1.278670 1.317120 16 1 0 -1.300503 -2.125843 -0.199367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389249 2.121222 0.000000 4 H 2.127189 3.056296 1.074249 0.000000 5 H 2.130176 2.437517 1.075963 1.801425 0.000000 6 C 2.879059 3.573951 2.676567 2.776536 3.479444 7 H 3.573875 4.423984 3.199031 2.921016 4.042361 8 C 2.677083 3.200065 3.146728 3.447679 4.036833 9 H 2.777650 2.922830 3.448671 4.023175 4.166077 10 H 3.479794 4.043555 4.036343 4.164245 5.000164 11 C 2.676592 3.199132 2.020394 2.392486 2.457153 12 H 2.776515 2.921095 2.392459 3.107012 2.546314 13 H 3.479442 4.042414 2.457119 2.546308 2.631396 14 C 1.389273 2.121284 2.412312 2.705341 3.378435 15 H 2.127328 3.056386 2.705651 2.555929 3.756655 16 H 2.130105 2.437370 3.378375 3.756452 4.251476 6 7 8 9 10 6 C 0.000000 7 H 1.075852 0.000000 8 C 1.389274 2.121260 0.000000 9 H 2.127322 3.056365 1.074247 0.000000 10 H 2.130135 2.437370 1.075995 1.801478 0.000000 11 C 1.389233 2.121198 2.412330 2.705688 3.378401 12 H 2.127149 3.056267 2.705317 2.555929 3.756451 13 H 2.130197 2.437552 3.378466 3.756686 4.251526 14 C 2.677013 3.199919 2.020627 2.392478 2.457284 15 H 2.777491 2.922564 2.392394 3.106713 2.545457 16 H 3.479797 4.043477 2.457361 2.545631 2.632201 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075958 1.801414 0.000000 14 C 3.146682 3.447589 4.036785 0.000000 15 H 3.448556 4.023033 4.165968 1.074248 0.000000 16 H 4.036351 4.164217 5.000160 1.075994 1.801477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412500 0.000129 -0.277716 2 1 0 1.804299 -0.000154 -1.279688 3 6 0 0.977186 -1.205904 0.257072 4 1 0 0.822957 -1.277258 1.317795 5 1 0 1.301223 -2.125632 -0.197677 6 6 0 -1.412474 -0.000454 0.277713 7 1 0 -1.804167 -0.000894 1.279728 8 6 0 -0.977505 1.206029 -0.256406 9 1 0 -0.823796 1.278380 -1.317135 10 1 0 -1.301314 2.125338 0.199428 11 6 0 -0.976693 -1.206301 -0.257075 12 1 0 -0.822411 -1.277549 -1.317786 13 1 0 -1.300309 -2.126188 0.197640 14 6 0 0.976967 1.206408 0.256403 15 1 0 0.823131 1.278671 1.317120 16 1 0 1.300502 2.125844 -0.199367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907657 4.0335287 2.4716205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7585620506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322415 A.U. after 11 cycles Convg = 0.3394D-08 -V/T = 2.0017 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 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.87D-07 1.27D-04. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.33D-09 9.32D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.59D-12 4.91D-07. Inverted reduced A of dimension 228 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88842 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12130 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61263 1.62734 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95837 2.00060 2.28237 2.30807 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303749 0.407689 0.438388 -0.049749 -0.044469 -0.052655 2 H 0.407689 0.468731 -0.042384 0.002275 -0.002378 0.000010 3 C 0.438388 -0.042384 5.373166 0.397080 0.387644 -0.055839 4 H -0.049749 0.002275 0.397080 0.474431 -0.024078 -0.006391 5 H -0.044469 -0.002378 0.387644 -0.024078 0.471733 0.001083 6 C -0.052655 0.000010 -0.055839 -0.006391 0.001083 5.303755 7 H 0.000010 0.000004 0.000214 0.000399 -0.000016 0.407687 8 C -0.055759 0.000219 -0.018448 0.000461 0.000187 0.438516 9 H -0.006377 0.000396 0.000460 -0.000005 -0.000011 -0.049729 10 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.044492 11 C -0.055836 0.000214 0.093398 -0.020996 -0.010553 0.438387 12 H -0.006389 0.000399 -0.020996 0.000959 -0.000561 -0.049754 13 H 0.001083 -0.000016 -0.010555 -0.000561 -0.000292 -0.044465 14 C 0.438510 -0.042368 -0.112863 0.000554 0.003385 -0.055769 15 H -0.049728 0.002274 0.000553 0.001856 -0.000042 -0.006381 16 H -0.044494 -0.002380 0.003387 -0.000042 -0.000062 0.001083 7 8 9 10 11 12 1 C 0.000010 -0.055759 -0.006377 0.001083 -0.055836 -0.006389 2 H 0.000004 0.000219 0.000396 -0.000016 0.000214 0.000399 3 C 0.000214 -0.018448 0.000460 0.000187 0.093398 -0.020996 4 H 0.000399 0.000461 -0.000005 -0.000011 -0.020996 0.000959 5 H -0.000016 0.000187 -0.000011 0.000000 -0.010553 -0.000561 6 C 0.407687 0.438516 -0.049729 -0.044492 0.438387 -0.049754 7 H 0.468744 -0.042372 0.002274 -0.002380 -0.042388 0.002276 8 C -0.042372 5.373002 0.397080 0.387642 -0.112855 0.000554 9 H 0.002274 0.397080 0.474393 -0.024083 0.000552 0.001856 10 H -0.002380 0.387642 -0.024083 0.471786 0.003386 -0.000042 11 C -0.042388 -0.112855 0.000552 0.003386 5.373156 0.397080 12 H 0.002276 0.000554 0.001856 -0.000042 0.397080 0.474431 13 H -0.002377 0.003385 -0.000042 -0.000062 0.387647 -0.024077 14 C 0.000219 0.093282 -0.020984 -0.010541 -0.018449 0.000461 15 H 0.000396 -0.020992 0.000957 -0.000563 0.000460 -0.000005 16 H -0.000016 -0.010538 -0.000563 -0.000292 0.000187 -0.000011 13 14 15 16 1 C 0.001083 0.438510 -0.049728 -0.044494 2 H -0.000016 -0.042368 0.002274 -0.002380 3 C -0.010555 -0.112863 0.000553 0.003387 4 H -0.000561 0.000554 0.001856 -0.000042 5 H -0.000292 0.003385 -0.000042 -0.000062 6 C -0.044465 -0.055769 -0.006381 0.001083 7 H -0.002377 0.000219 0.000396 -0.000016 8 C 0.003385 0.093282 -0.020992 -0.010538 9 H -0.000042 -0.020984 0.000957 -0.000563 10 H -0.000062 -0.010541 -0.000563 -0.000292 11 C 0.387647 -0.018449 0.000460 0.000187 12 H -0.024077 0.000461 -0.000005 -0.000011 13 H 0.471718 0.000187 -0.000011 0.000000 14 C 0.000187 5.373010 0.397083 0.387643 15 H -0.000011 0.397083 0.474398 -0.024083 16 H 0.000000 0.387643 -0.024083 0.471792 Mulliken atomic charges: 1 1 C -0.225055 2 H 0.207332 3 C -0.433390 4 H 0.223818 5 H 0.218431 6 C -0.225046 7 H 0.207327 8 C -0.433365 9 H 0.223825 10 H 0.218397 11 C -0.433392 12 H 0.223820 13 H 0.218440 14 C -0.433361 15 H 0.223828 16 H 0.218390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008860 6 C -0.017719 8 C 0.008858 11 C 0.008869 14 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.373686 2 H 0.467484 3 C -0.980288 4 H 0.401429 5 H 0.531997 6 C -0.373669 7 H 0.467443 8 C -0.980405 9 H 0.401623 10 H 0.531861 11 C -0.980262 12 H 0.401403 13 H 0.532012 14 C -0.980418 15 H 0.401606 16 H 0.531871 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.093799 2 H 0.000000 3 C -0.046862 4 H 0.000000 5 H 0.000000 6 C 0.093774 7 H 0.000000 8 C -0.046922 9 H 0.000000 10 H 0.000000 11 C -0.046847 12 H 0.000000 13 H 0.000000 14 C -0.046942 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6421 ZZ= -36.8763 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3220 ZZ= 2.0877 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0056 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.0038 XXZ= -0.0009 XZZ= -0.0001 YZZ= 0.0035 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6601 YYYY= -308.2106 ZZZZ= -86.4988 XXXY= -0.0120 XXXZ= -13.2311 YYYX= -0.0031 YYYZ= -0.0021 ZZZX= -2.6508 ZZZY= -0.0009 XXYY= -111.4784 XXZZ= -73.4633 YYZZ= -68.8253 XXYZ= -0.0013 YYXZ= -4.0227 ZZXY= -0.0010 N-N= 2.317585620506D+02 E-N=-1.001858051690D+03 KE= 2.312268128812D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.867 -0.002 69.190 -7.397 -0.002 45.879 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007680 -0.000045576 -0.000016364 2 1 0.000002797 -0.000005387 -0.000000923 3 6 0.000015674 0.000012484 0.000026207 4 1 0.000018934 0.000008388 -0.000004945 5 1 -0.000001537 0.000014967 -0.000021677 6 6 0.000005298 -0.000058112 0.000034882 7 1 0.000000197 -0.000003946 0.000000666 8 6 0.000019337 0.000016947 0.000002711 9 1 -0.000021129 0.000006514 0.000006800 10 1 -0.000001234 0.000000300 -0.000003436 11 6 -0.000028532 0.000014148 -0.000033705 12 1 -0.000017364 0.000011925 -0.000004643 13 1 0.000005662 0.000013936 0.000025616 14 6 -0.000030005 0.000010375 -0.000007004 15 1 0.000016087 0.000007554 -0.000007176 16 1 0.000008135 -0.000004517 0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058112 RMS 0.000018000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050895 RMS 0.000008780 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04056 0.00726 0.00744 0.00838 0.00879 Eigenvalues --- 0.01700 0.01780 0.01959 0.02027 0.02279 Eigenvalues --- 0.02620 0.02623 0.02736 0.02782 0.02945 Eigenvalues --- 0.04875 0.06920 0.07877 0.08672 0.09157 Eigenvalues --- 0.10251 0.10261 0.10644 0.10828 0.13309 Eigenvalues --- 0.13399 0.13937 0.16144 0.28882 0.29077 Eigenvalues --- 0.30897 0.31818 0.32095 0.33112 0.33930 Eigenvalues --- 0.36187 0.36769 0.38531 0.38980 0.43493 Eigenvalues --- 0.51544 0.54499 Eigenvectors required to have negative eigenvalues: R6 R16 R18 R20 R10 1 0.35332 -0.35330 -0.19890 -0.19888 0.19882 R8 D41 D7 D28 D20 1 0.19881 -0.13345 -0.13343 -0.13334 -0.13333 RFO step: Lambda0=1.644353508D-08 Lambda=-1.41119464D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045753 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R3 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R4 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.03328 0.00002 0.00000 0.00006 0.00006 2.03333 R6 3.81799 -0.00001 0.00000 0.00007 0.00007 3.81806 R7 4.52109 -0.00001 0.00000 -0.00039 -0.00039 4.52070 R8 4.64328 0.00000 0.00000 0.00003 0.00003 4.64331 R9 4.52114 -0.00001 0.00000 -0.00044 -0.00044 4.52070 R10 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R13 2.62527 0.00005 0.00000 0.00007 0.00007 2.62534 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 3.81843 0.00000 0.00000 -0.00037 -0.00037 3.81806 R17 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R18 4.64374 0.00000 0.00000 -0.00043 -0.00043 4.64331 R19 4.52113 -0.00001 0.00000 -0.00043 -0.00043 4.52070 R20 4.64359 0.00000 0.00000 -0.00029 -0.00029 4.64331 R21 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R22 2.03327 0.00002 0.00000 0.00007 0.00007 2.03333 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A3 2.10313 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.07459 0.00001 0.00000 0.00016 0.00016 2.07474 A5 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07707 A6 1.77750 0.00000 0.00000 0.00012 0.00012 1.77762 A7 1.57909 0.00000 0.00000 0.00044 0.00044 1.57954 A8 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A9 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A10 2.14122 0.00000 0.00000 -0.00030 -0.00030 2.14092 A11 1.43632 -0.00001 0.00000 -0.00064 -0.00064 1.43568 A12 1.49344 -0.00001 0.00000 -0.00047 -0.00047 1.49297 A13 1.51954 0.00000 0.00000 0.00027 0.00027 1.51981 A14 0.76071 0.00001 0.00000 0.00006 0.00006 0.76077 A15 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A16 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A17 2.10317 -0.00001 0.00000 -0.00003 -0.00003 2.10314 A18 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A19 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A20 1.77770 0.00000 0.00000 -0.00008 -0.00008 1.77762 A21 1.57995 0.00000 0.00000 -0.00041 -0.00041 1.57954 A22 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A23 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A24 2.14088 -0.00001 0.00000 0.00003 0.00003 2.14092 A25 1.43545 0.00000 0.00000 0.00023 0.00023 1.43568 A26 1.49264 0.00000 0.00000 0.00033 0.00033 1.49297 A27 1.52011 -0.00001 0.00000 -0.00031 -0.00031 1.51981 A28 0.76071 0.00000 0.00000 0.00006 0.00007 0.76077 A29 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A30 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A31 1.57910 0.00000 0.00000 0.00044 0.00044 1.57954 A32 2.14120 0.00000 0.00000 -0.00028 -0.00028 2.14092 A33 1.49342 -0.00001 0.00000 -0.00044 -0.00044 1.49297 A34 2.22214 0.00000 0.00000 0.00014 0.00014 2.22228 A35 1.43630 -0.00001 0.00000 -0.00062 -0.00062 1.43568 A36 1.51951 0.00000 0.00000 0.00029 0.00029 1.51981 A37 2.07456 0.00001 0.00000 0.00018 0.00018 2.07474 A38 2.07722 -0.00001 0.00000 -0.00015 -0.00015 2.07707 A39 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A40 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A41 1.58002 -0.00001 0.00000 -0.00048 -0.00048 1.57954 A42 2.22238 0.00000 0.00000 -0.00011 -0.00011 2.22228 A43 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A44 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A45 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A46 2.14077 0.00000 0.00000 0.00015 0.00015 2.14092 A47 1.49274 0.00000 0.00000 0.00023 0.00023 1.49297 A48 1.43535 0.00000 0.00000 0.00034 0.00034 1.43568 A49 1.52018 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A50 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87103 D2 0.31594 0.00000 0.00000 -0.00037 -0.00037 0.31556 D3 -1.59193 0.00000 0.00000 -0.00031 -0.00031 -1.59224 D4 -1.17100 0.00001 0.00000 -0.00008 -0.00008 -1.17108 D5 -1.61151 -0.00001 0.00000 -0.00080 -0.00080 -1.61230 D6 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D7 3.10307 0.00000 0.00000 -0.00039 -0.00039 3.10268 D8 1.19521 0.00000 0.00000 -0.00033 -0.00033 1.19487 D9 1.61614 0.00001 0.00000 -0.00010 -0.00010 1.61604 D10 1.17563 -0.00001 0.00000 -0.00081 -0.00081 1.17482 D11 1.59260 0.00000 0.00000 -0.00035 -0.00035 1.59224 D12 1.17131 0.00000 0.00000 -0.00023 -0.00023 1.17108 D13 1.61309 0.00000 0.00000 -0.00079 -0.00079 1.61230 D14 -2.87062 -0.00001 0.00000 -0.00041 -0.00041 -2.87103 D15 -0.31533 0.00000 0.00000 -0.00023 -0.00023 -0.31556 D16 -1.19452 0.00000 0.00000 -0.00035 -0.00035 -1.19487 D17 -1.61581 0.00000 0.00000 -0.00023 -0.00023 -1.61604 D18 -1.17403 -0.00001 0.00000 -0.00079 -0.00079 -1.17482 D19 0.62544 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D20 -3.10246 0.00000 0.00000 -0.00023 -0.00023 -3.10268 D21 -0.96025 0.00001 0.00000 0.00075 0.00075 -0.95950 D22 -2.87064 -0.00001 0.00000 -0.00040 -0.00040 -2.87103 D23 -0.31528 0.00000 0.00000 -0.00029 -0.00029 -0.31556 D24 1.59252 0.00000 0.00000 -0.00028 -0.00028 1.59224 D25 1.17122 0.00000 0.00000 -0.00014 -0.00014 1.17108 D26 1.61301 -0.00001 0.00000 -0.00071 -0.00071 1.61230 D27 0.62548 -0.00001 0.00000 -0.00045 -0.00045 0.62503 D28 -3.10235 0.00000 0.00000 -0.00034 -0.00034 -3.10268 D29 -1.19455 0.00000 0.00000 -0.00033 -0.00033 -1.19487 D30 -1.61585 0.00000 0.00000 -0.00018 -0.00018 -1.61604 D31 -1.17406 -0.00001 0.00000 -0.00075 -0.00075 -1.17482 D32 -1.59182 0.00000 0.00000 -0.00043 -0.00043 -1.59224 D33 -1.17088 0.00001 0.00000 -0.00020 -0.00020 -1.17108 D34 -1.61142 0.00000 0.00000 -0.00088 -0.00088 -1.61230 D35 2.87129 0.00000 0.00000 -0.00025 -0.00025 2.87103 D36 0.31602 0.00000 0.00000 -0.00046 -0.00046 0.31556 D37 1.19526 0.00000 0.00000 -0.00039 -0.00039 1.19487 D38 1.61620 0.00001 0.00000 -0.00016 -0.00016 1.61604 D39 1.17566 0.00000 0.00000 -0.00084 -0.00084 1.17482 D40 -0.62482 0.00000 0.00000 -0.00021 -0.00021 -0.62503 D41 3.10310 0.00000 0.00000 -0.00042 -0.00042 3.10268 D42 0.95874 0.00001 0.00000 0.00075 0.00075 0.95950 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001795 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-6.233796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R10 R(5,11) 2.4572 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3893 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3892 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.0742 -DE/DX = 0.0 ! ! R15 R(8,10) 1.076 -DE/DX = 0.0 ! ! R16 R(8,14) 2.0206 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3924 -DE/DX = 0.0 ! ! R18 R(8,16) 2.4574 -DE/DX = 0.0 ! ! R19 R(9,14) 2.3925 -DE/DX = 0.0 ! ! R20 R(10,14) 2.4573 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R22 R(11,13) 1.076 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.1938 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.5002 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8651 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0125 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8435 -DE/DX = 0.0 ! ! A7 A(1,3,12) 90.4754 -DE/DX = 0.0 ! ! A8 A(1,3,13) 127.3203 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8148 -DE/DX = 0.0 ! ! A10 A(4,3,12) 122.6829 -DE/DX = 0.0 ! ! A11 A(4,3,13) 82.2953 -DE/DX = 0.0 ! ! A12 A(5,3,12) 85.568 -DE/DX = 0.0 ! ! A13 A(5,3,13) 87.0634 -DE/DX = 0.0 ! ! A14 A(12,3,13) 43.5856 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.1913 -DE/DX = 0.0 ! ! A16 A(7,6,11) 118.189 -DE/DX = 0.0 ! ! A17 A(8,6,11) 120.5028 -DE/DX = 0.0 ! ! A18 A(6,8,9) 118.8755 -DE/DX = 0.0 ! ! A19 A(6,8,10) 119.0042 -DE/DX = 0.0 ! ! A20 A(6,8,14) 101.8548 -DE/DX = 0.0 ! ! A21 A(6,8,15) 90.5243 -DE/DX = 0.0 ! ! A22 A(6,8,16) 127.3279 -DE/DX = 0.0 ! ! A23 A(9,8,10) 113.8175 -DE/DX = 0.0 ! ! A24 A(9,8,15) 122.6636 -DE/DX = 0.0 ! ! A25 A(9,8,16) 82.2453 -DE/DX = 0.0 ! ! A26 A(10,8,15) 85.522 -DE/DX = 0.0 ! ! A27 A(10,8,16) 87.0961 -DE/DX = 0.0 ! ! A28 A(15,8,16) 43.5853 -DE/DX = 0.0 ! ! A29 A(3,11,6) 101.8427 -DE/DX = 0.0 ! ! A30 A(4,11,5) 43.5853 -DE/DX = 0.0 ! ! A31 A(4,11,6) 90.4757 -DE/DX = 0.0 ! ! A32 A(4,11,12) 122.6815 -DE/DX = 0.0 ! ! A33 A(4,11,13) 85.5664 -DE/DX = 0.0 ! ! A34 A(5,11,6) 127.319 -DE/DX = 0.0 ! ! A35 A(5,11,12) 82.294 -DE/DX = 0.0 ! ! A36 A(5,11,13) 87.0617 -DE/DX = 0.0 ! ! A37 A(6,11,12) 118.8635 -DE/DX = 0.0 ! ! A38 A(6,11,13) 119.0162 -DE/DX = 0.0 ! ! A39 A(12,11,13) 113.815 -DE/DX = 0.0 ! ! A40 A(1,14,8) 101.8587 -DE/DX = 0.0 ! ! A41 A(1,14,9) 90.5284 -DE/DX = 0.0 ! ! A42 A(1,14,10) 127.3332 -DE/DX = 0.0 ! ! A43 A(1,14,15) 118.8762 -DE/DX = 0.0 ! ! A44 A(1,14,16) 119.0015 -DE/DX = 0.0 ! ! A45 A(9,14,10) 43.5854 -DE/DX = 0.0 ! ! A46 A(9,14,15) 122.657 -DE/DX = 0.0 ! ! A47 A(9,14,16) 85.5277 -DE/DX = 0.0 ! ! A48 A(10,14,15) 82.2394 -DE/DX = 0.0 ! ! A49 A(10,14,16) 87.1001 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8174 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5036 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.1018 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2109 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -67.0932 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -92.3326 -DE/DX = 0.0 ! ! D6 D(14,1,3,4) -35.8054 -DE/DX = 0.0 ! ! D7 D(14,1,3,5) 177.7929 -DE/DX = 0.0 ! ! D8 D(14,1,3,11) 68.4802 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 92.5979 -DE/DX = 0.0 ! ! D10 D(14,1,3,13) 67.3585 -DE/DX = 0.0 ! ! D11 D(2,1,14,8) 91.2492 -DE/DX = 0.0 ! ! D12 D(2,1,14,9) 67.1114 -DE/DX = 0.0 ! ! D13 D(2,1,14,10) 92.4234 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) -164.4746 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) -18.0673 -DE/DX = 0.0 ! ! D16 D(3,1,14,8) -68.4411 -DE/DX = 0.0 ! ! D17 D(3,1,14,9) -92.5789 -DE/DX = 0.0 ! ! D18 D(3,1,14,10) -67.2669 -DE/DX = 0.0 ! ! D19 D(3,1,14,15) 35.8351 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.7576 -DE/DX = 0.0 ! ! D21 D(1,3,11,6) -55.0185 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) -164.4754 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) -18.064 -DE/DX = 0.0 ! ! D24 D(7,6,8,14) 91.2448 -DE/DX = 0.0 ! ! D25 D(7,6,8,15) 67.1058 -DE/DX = 0.0 ! ! D26 D(7,6,8,16) 92.4186 -DE/DX = 0.0 ! ! D27 D(11,6,8,9) 35.8372 -DE/DX = 0.0 ! ! D28 D(11,6,8,10) -177.7514 -DE/DX = 0.0 ! ! D29 D(11,6,8,14) -68.4426 -DE/DX = 0.0 ! ! D30 D(11,6,8,15) -92.5816 -DE/DX = 0.0 ! ! D31 D(11,6,8,16) -67.2688 -DE/DX = 0.0 ! ! D32 D(7,6,11,3) -91.2045 -DE/DX = 0.0 ! ! D33 D(7,6,11,4) -67.0864 -DE/DX = 0.0 ! ! D34 D(7,6,11,5) -92.3277 -DE/DX = 0.0 ! ! D35 D(7,6,11,12) 164.5126 -DE/DX = 0.0 ! ! D36 D(7,6,11,13) 18.1067 -DE/DX = 0.0 ! ! D37 D(8,6,11,3) 68.4834 -DE/DX = 0.0 ! ! D38 D(8,6,11,4) 92.6014 -DE/DX = 0.0 ! ! D39 D(8,6,11,5) 67.3602 -DE/DX = 0.0 ! ! D40 D(8,6,11,12) -35.7995 -DE/DX = 0.0 ! ! D41 D(8,6,11,13) 177.7946 -DE/DX = 0.0 ! ! D42 D(6,8,14,1) 54.932 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412500 -0.000128 -0.277716 2 1 0 -1.804299 0.000155 -1.279688 3 6 0 -0.977185 1.205905 0.257072 4 1 0 -0.822956 1.277259 1.317795 5 1 0 -1.301222 2.125633 -0.197677 6 6 0 1.412474 0.000453 0.277713 7 1 0 1.804167 0.000893 1.279728 8 6 0 0.977504 -1.206030 -0.256406 9 1 0 0.823795 -1.278381 -1.317135 10 1 0 1.301313 -2.125339 0.199428 11 6 0 0.976694 1.206300 -0.257075 12 1 0 0.822412 1.277548 -1.317786 13 1 0 1.300310 2.126187 0.197640 14 6 0 -0.976968 -1.206407 0.256403 15 1 0 -0.823132 -1.278670 1.317120 16 1 0 -1.300503 -2.125843 -0.199367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389249 2.121222 0.000000 4 H 2.127189 3.056296 1.074249 0.000000 5 H 2.130176 2.437517 1.075963 1.801425 0.000000 6 C 2.879059 3.573951 2.676567 2.776536 3.479444 7 H 3.573875 4.423984 3.199031 2.921016 4.042361 8 C 2.677083 3.200065 3.146728 3.447679 4.036833 9 H 2.777650 2.922830 3.448671 4.023175 4.166077 10 H 3.479794 4.043555 4.036343 4.164245 5.000164 11 C 2.676592 3.199132 2.020394 2.392486 2.457153 12 H 2.776515 2.921095 2.392459 3.107012 2.546314 13 H 3.479442 4.042414 2.457119 2.546308 2.631396 14 C 1.389273 2.121284 2.412312 2.705341 3.378435 15 H 2.127328 3.056386 2.705651 2.555929 3.756655 16 H 2.130105 2.437370 3.378375 3.756452 4.251476 6 7 8 9 10 6 C 0.000000 7 H 1.075852 0.000000 8 C 1.389274 2.121260 0.000000 9 H 2.127322 3.056365 1.074247 0.000000 10 H 2.130135 2.437370 1.075995 1.801478 0.000000 11 C 1.389233 2.121198 2.412330 2.705688 3.378401 12 H 2.127149 3.056267 2.705317 2.555929 3.756451 13 H 2.130197 2.437552 3.378466 3.756686 4.251526 14 C 2.677013 3.199919 2.020627 2.392478 2.457284 15 H 2.777491 2.922564 2.392394 3.106713 2.545457 16 H 3.479797 4.043477 2.457361 2.545631 2.632201 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075958 1.801414 0.000000 14 C 3.146682 3.447589 4.036785 0.000000 15 H 3.448556 4.023033 4.165968 1.074248 0.000000 16 H 4.036351 4.164217 5.000160 1.075994 1.801477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412500 0.000129 -0.277716 2 1 0 1.804299 -0.000154 -1.279688 3 6 0 0.977186 -1.205904 0.257072 4 1 0 0.822957 -1.277258 1.317795 5 1 0 1.301223 -2.125632 -0.197677 6 6 0 -1.412474 -0.000454 0.277713 7 1 0 -1.804167 -0.000894 1.279728 8 6 0 -0.977505 1.206029 -0.256406 9 1 0 -0.823796 1.278380 -1.317135 10 1 0 -1.301314 2.125338 0.199428 11 6 0 -0.976693 -1.206301 -0.257075 12 1 0 -0.822411 -1.277549 -1.317786 13 1 0 -1.300309 -2.126188 0.197640 14 6 0 0.976967 1.206408 0.256403 15 1 0 0.823131 1.278671 1.317120 16 1 0 1.300502 2.125844 -0.199367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907657 4.0335287 2.4716205 1|1|UNPC-TARDIS|FTS|RHF|3-21G|C6H10|DOCTOR|07-Dec-2012|0||# opt=(calcf c,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-1.4125,-0.000128,-0.277716|H,-1.804299,0.000155,-1.279688|C,-0.97 7185,1.205905,0.257072|H,-0.822956,1.277259,1.317795|H,-1.301222,2.125 633,-0.197677|C,1.412474,0.000453,0.277713|H,1.804167,0.000893,1.27972 8|C,0.977504,-1.20603,-0.256406|H,0.823795,-1.278381,-1.317135|H,1.301 313,-2.125339,0.199428|C,0.976694,1.2063,-0.257075|H,0.822412,1.277548 ,-1.317786|H,1.30031,2.126187,0.19764|C,-0.976968,-1.206407,0.256403|H ,-0.823132,-1.27867,1.31712|H,-1.300503,-2.125843,-0.199367||Version=I A32W-G09RevB.01|State=1-A|HF=-231.6193224|RMSD=3.394e-009|RMSF=1.800e- 005|Dipole=-0.0000149,0.0002231,0.0000017|Polar=0.,0.,0.,0.,0.,0.|Quad rupole=-4.0219569,2.4697916,1.5521653,-0.0013491,1.5046207,0.0002923|P G=C01 [X(C6H10)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:24:45 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 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; 1/5=1,10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\ALLYL_CHAIR_TS_GUESS_1_FREQ_OPT_1_2.chk Charge = 0 Multiplicity = 1 C,0,-1.4125,-0.000128,-0.277716 H,0,-1.804299,0.000155,-1.279688 C,0,-0.977185,1.205905,0.257072 H,0,-0.822956,1.277259,1.317795 H,0,-1.301222,2.125633,-0.197677 C,0,1.412474,0.000453,0.277713 H,0,1.804167,0.000893,1.279728 C,0,0.977504,-1.20603,-0.256406 H,0,0.823795,-1.278381,-1.317135 H,0,1.301313,-2.125339,0.199428 C,0,0.976694,1.2063,-0.257075 H,0,0.822412,1.277548,-1.317786 H,0,1.30031,2.126187,0.19764 C,0,-0.976968,-1.206407,0.256403 H,0,-0.823132,-1.27867,1.31712 H,0,-1.300503,-2.125843,-0.199367 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,12) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(3,13) 2.4571 calculate D2E/DX2 analytically ! ! R9 R(4,11) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(5,11) 2.4572 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.076 calculate D2E/DX2 analytically ! ! R16 R(8,14) 2.0206 calculate D2E/DX2 analytically ! ! R17 R(8,15) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(8,16) 2.4574 calculate D2E/DX2 analytically ! ! R19 R(9,14) 2.3925 calculate D2E/DX2 analytically ! ! R20 R(10,14) 2.4573 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1901 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.1938 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 120.5002 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8651 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0125 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8435 calculate D2E/DX2 analytically ! ! A7 A(1,3,12) 90.4754 calculate D2E/DX2 analytically ! ! A8 A(1,3,13) 127.3203 calculate D2E/DX2 analytically ! ! A9 A(4,3,5) 113.8148 calculate D2E/DX2 analytically ! ! A10 A(4,3,12) 122.6829 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 82.2953 calculate D2E/DX2 analytically ! ! A12 A(5,3,12) 85.568 calculate D2E/DX2 analytically ! ! A13 A(5,3,13) 87.0634 calculate D2E/DX2 analytically ! ! A14 A(12,3,13) 43.5856 calculate D2E/DX2 analytically ! ! A15 A(7,6,8) 118.1913 calculate D2E/DX2 analytically ! ! A16 A(7,6,11) 118.189 calculate D2E/DX2 analytically ! ! A17 A(8,6,11) 120.5028 calculate D2E/DX2 analytically ! ! A18 A(6,8,9) 118.8755 calculate D2E/DX2 analytically ! ! A19 A(6,8,10) 119.0042 calculate D2E/DX2 analytically ! ! A20 A(6,8,14) 101.8548 calculate D2E/DX2 analytically ! ! A21 A(6,8,15) 90.5243 calculate D2E/DX2 analytically ! ! A22 A(6,8,16) 127.3279 calculate D2E/DX2 analytically ! ! A23 A(9,8,10) 113.8175 calculate D2E/DX2 analytically ! ! A24 A(9,8,15) 122.6636 calculate D2E/DX2 analytically ! ! A25 A(9,8,16) 82.2453 calculate D2E/DX2 analytically ! ! A26 A(10,8,15) 85.522 calculate D2E/DX2 analytically ! ! A27 A(10,8,16) 87.0961 calculate D2E/DX2 analytically ! ! A28 A(15,8,16) 43.5853 calculate D2E/DX2 analytically ! ! A29 A(3,11,6) 101.8427 calculate D2E/DX2 analytically ! ! A30 A(4,11,5) 43.5853 calculate D2E/DX2 analytically ! ! A31 A(4,11,6) 90.4757 calculate D2E/DX2 analytically ! ! A32 A(4,11,12) 122.6815 calculate D2E/DX2 analytically ! ! A33 A(4,11,13) 85.5664 calculate D2E/DX2 analytically ! ! A34 A(5,11,6) 127.319 calculate D2E/DX2 analytically ! ! A35 A(5,11,12) 82.294 calculate D2E/DX2 analytically ! ! A36 A(5,11,13) 87.0617 calculate D2E/DX2 analytically ! ! A37 A(6,11,12) 118.8635 calculate D2E/DX2 analytically ! ! A38 A(6,11,13) 119.0162 calculate D2E/DX2 analytically ! ! A39 A(12,11,13) 113.815 calculate D2E/DX2 analytically ! ! A40 A(1,14,8) 101.8587 calculate D2E/DX2 analytically ! ! A41 A(1,14,9) 90.5284 calculate D2E/DX2 analytically ! ! A42 A(1,14,10) 127.3332 calculate D2E/DX2 analytically ! ! A43 A(1,14,15) 118.8762 calculate D2E/DX2 analytically ! ! A44 A(1,14,16) 119.0015 calculate D2E/DX2 analytically ! ! A45 A(9,14,10) 43.5854 calculate D2E/DX2 analytically ! ! A46 A(9,14,15) 122.657 calculate D2E/DX2 analytically ! ! A47 A(9,14,16) 85.5277 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 82.2394 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 87.1001 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8174 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5036 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 18.1018 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2109 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,12) -67.0932 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,13) -92.3326 calculate D2E/DX2 analytically ! ! D6 D(14,1,3,4) -35.8054 calculate D2E/DX2 analytically ! ! D7 D(14,1,3,5) 177.7929 calculate D2E/DX2 analytically ! ! D8 D(14,1,3,11) 68.4802 calculate D2E/DX2 analytically ! ! D9 D(14,1,3,12) 92.5979 calculate D2E/DX2 analytically ! ! D10 D(14,1,3,13) 67.3585 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,8) 91.2492 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,9) 67.1114 calculate D2E/DX2 analytically ! ! D13 D(2,1,14,10) 92.4234 calculate D2E/DX2 analytically ! ! D14 D(2,1,14,15) -164.4746 calculate D2E/DX2 analytically ! ! D15 D(2,1,14,16) -18.0673 calculate D2E/DX2 analytically ! ! D16 D(3,1,14,8) -68.4411 calculate D2E/DX2 analytically ! ! D17 D(3,1,14,9) -92.5789 calculate D2E/DX2 analytically ! ! D18 D(3,1,14,10) -67.2669 calculate D2E/DX2 analytically ! ! D19 D(3,1,14,15) 35.8351 calculate D2E/DX2 analytically ! ! D20 D(3,1,14,16) -177.7576 calculate D2E/DX2 analytically ! ! D21 D(1,3,11,6) -55.0185 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,9) -164.4754 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,10) -18.064 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,14) 91.2448 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,15) 67.1058 calculate D2E/DX2 analytically ! ! D26 D(7,6,8,16) 92.4186 calculate D2E/DX2 analytically ! ! D27 D(11,6,8,9) 35.8372 calculate D2E/DX2 analytically ! ! D28 D(11,6,8,10) -177.7514 calculate D2E/DX2 analytically ! ! D29 D(11,6,8,14) -68.4426 calculate D2E/DX2 analytically ! ! D30 D(11,6,8,15) -92.5816 calculate D2E/DX2 analytically ! ! D31 D(11,6,8,16) -67.2688 calculate D2E/DX2 analytically ! ! D32 D(7,6,11,3) -91.2045 calculate D2E/DX2 analytically ! ! D33 D(7,6,11,4) -67.0864 calculate D2E/DX2 analytically ! ! D34 D(7,6,11,5) -92.3277 calculate D2E/DX2 analytically ! ! D35 D(7,6,11,12) 164.5126 calculate D2E/DX2 analytically ! ! D36 D(7,6,11,13) 18.1067 calculate D2E/DX2 analytically ! ! D37 D(8,6,11,3) 68.4834 calculate D2E/DX2 analytically ! ! D38 D(8,6,11,4) 92.6014 calculate D2E/DX2 analytically ! ! D39 D(8,6,11,5) 67.3602 calculate D2E/DX2 analytically ! ! D40 D(8,6,11,12) -35.7995 calculate D2E/DX2 analytically ! ! D41 D(8,6,11,13) 177.7946 calculate D2E/DX2 analytically ! ! D42 D(6,8,14,1) 54.932 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412500 -0.000128 -0.277716 2 1 0 -1.804299 0.000155 -1.279688 3 6 0 -0.977185 1.205905 0.257072 4 1 0 -0.822956 1.277259 1.317795 5 1 0 -1.301222 2.125633 -0.197677 6 6 0 1.412474 0.000453 0.277713 7 1 0 1.804167 0.000893 1.279728 8 6 0 0.977504 -1.206030 -0.256406 9 1 0 0.823795 -1.278381 -1.317135 10 1 0 1.301313 -2.125339 0.199428 11 6 0 0.976694 1.206300 -0.257075 12 1 0 0.822412 1.277548 -1.317786 13 1 0 1.300310 2.126187 0.197640 14 6 0 -0.976968 -1.206407 0.256403 15 1 0 -0.823132 -1.278670 1.317120 16 1 0 -1.300503 -2.125843 -0.199367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 C 1.389249 2.121222 0.000000 4 H 2.127189 3.056296 1.074249 0.000000 5 H 2.130176 2.437517 1.075963 1.801425 0.000000 6 C 2.879059 3.573951 2.676567 2.776536 3.479444 7 H 3.573875 4.423984 3.199031 2.921016 4.042361 8 C 2.677083 3.200065 3.146728 3.447679 4.036833 9 H 2.777650 2.922830 3.448671 4.023175 4.166077 10 H 3.479794 4.043555 4.036343 4.164245 5.000164 11 C 2.676592 3.199132 2.020394 2.392486 2.457153 12 H 2.776515 2.921095 2.392459 3.107012 2.546314 13 H 3.479442 4.042414 2.457119 2.546308 2.631396 14 C 1.389273 2.121284 2.412312 2.705341 3.378435 15 H 2.127328 3.056386 2.705651 2.555929 3.756655 16 H 2.130105 2.437370 3.378375 3.756452 4.251476 6 7 8 9 10 6 C 0.000000 7 H 1.075852 0.000000 8 C 1.389274 2.121260 0.000000 9 H 2.127322 3.056365 1.074247 0.000000 10 H 2.130135 2.437370 1.075995 1.801478 0.000000 11 C 1.389233 2.121198 2.412330 2.705688 3.378401 12 H 2.127149 3.056267 2.705317 2.555929 3.756451 13 H 2.130197 2.437552 3.378466 3.756686 4.251526 14 C 2.677013 3.199919 2.020627 2.392478 2.457284 15 H 2.777491 2.922564 2.392394 3.106713 2.545457 16 H 3.479797 4.043477 2.457361 2.545631 2.632201 11 12 13 14 15 11 C 0.000000 12 H 1.074238 0.000000 13 H 1.075958 1.801414 0.000000 14 C 3.146682 3.447589 4.036785 0.000000 15 H 3.448556 4.023033 4.165968 1.074248 0.000000 16 H 4.036351 4.164217 5.000160 1.075994 1.801477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412500 0.000129 -0.277716 2 1 0 1.804299 -0.000154 -1.279688 3 6 0 0.977186 -1.205904 0.257072 4 1 0 0.822957 -1.277258 1.317795 5 1 0 1.301223 -2.125632 -0.197677 6 6 0 -1.412474 -0.000454 0.277713 7 1 0 -1.804167 -0.000894 1.279728 8 6 0 -0.977505 1.206029 -0.256406 9 1 0 -0.823796 1.278380 -1.317135 10 1 0 -1.301314 2.125338 0.199428 11 6 0 -0.976693 -1.206301 -0.257075 12 1 0 -0.822411 -1.277549 -1.317786 13 1 0 -1.300309 -2.126188 0.197640 14 6 0 0.976967 1.206408 0.256403 15 1 0 0.823131 1.278671 1.317120 16 1 0 1.300502 2.125844 -0.199367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907657 4.0335287 2.4716205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7585620506 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Users\Doctor\Documents\3rdyearlab\mod3\cope\ALLYL_CHAIR_TS_GUESS_1_FREQ_OPT_1_2.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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.619322415 A.U. after 1 cycles Convg = 0.5670D-09 -V/T = 2.0017 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 canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.13D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.71D-10 5.71D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 7.41D-11 2.79D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-12 5.26D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-14 8.14D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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 canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.27D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.32D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03226 -0.95521 -0.87204 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50791 -0.50755 -0.50299 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28106 Alpha virt. eigenvalues -- 0.14414 0.20676 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34109 0.37757 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88000 0.88842 0.89365 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06963 1.07133 Alpha virt. eigenvalues -- 1.07490 1.09168 1.12130 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40628 1.41954 1.43381 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61263 1.62734 1.67682 Alpha virt. eigenvalues -- 1.77715 1.95837 2.00060 2.28237 2.30807 Alpha virt. eigenvalues -- 2.75410 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303749 0.407689 0.438388 -0.049749 -0.044469 -0.052655 2 H 0.407689 0.468731 -0.042384 0.002275 -0.002378 0.000010 3 C 0.438388 -0.042384 5.373166 0.397080 0.387644 -0.055839 4 H -0.049749 0.002275 0.397080 0.474431 -0.024078 -0.006391 5 H -0.044469 -0.002378 0.387644 -0.024078 0.471733 0.001083 6 C -0.052655 0.000010 -0.055839 -0.006391 0.001083 5.303755 7 H 0.000010 0.000004 0.000214 0.000399 -0.000016 0.407687 8 C -0.055759 0.000219 -0.018448 0.000461 0.000187 0.438516 9 H -0.006377 0.000396 0.000460 -0.000005 -0.000011 -0.049729 10 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.044492 11 C -0.055836 0.000214 0.093398 -0.020996 -0.010553 0.438387 12 H -0.006389 0.000399 -0.020996 0.000959 -0.000561 -0.049754 13 H 0.001083 -0.000016 -0.010555 -0.000561 -0.000292 -0.044465 14 C 0.438510 -0.042368 -0.112863 0.000554 0.003385 -0.055769 15 H -0.049728 0.002274 0.000553 0.001856 -0.000042 -0.006381 16 H -0.044494 -0.002380 0.003387 -0.000042 -0.000062 0.001083 7 8 9 10 11 12 1 C 0.000010 -0.055759 -0.006377 0.001083 -0.055836 -0.006389 2 H 0.000004 0.000219 0.000396 -0.000016 0.000214 0.000399 3 C 0.000214 -0.018448 0.000460 0.000187 0.093398 -0.020996 4 H 0.000399 0.000461 -0.000005 -0.000011 -0.020996 0.000959 5 H -0.000016 0.000187 -0.000011 0.000000 -0.010553 -0.000561 6 C 0.407687 0.438516 -0.049729 -0.044492 0.438387 -0.049754 7 H 0.468744 -0.042372 0.002274 -0.002380 -0.042388 0.002276 8 C -0.042372 5.373002 0.397080 0.387642 -0.112855 0.000554 9 H 0.002274 0.397080 0.474393 -0.024083 0.000552 0.001856 10 H -0.002380 0.387642 -0.024083 0.471786 0.003386 -0.000042 11 C -0.042388 -0.112855 0.000552 0.003386 5.373156 0.397080 12 H 0.002276 0.000554 0.001856 -0.000042 0.397080 0.474431 13 H -0.002377 0.003385 -0.000042 -0.000062 0.387647 -0.024077 14 C 0.000219 0.093282 -0.020984 -0.010541 -0.018449 0.000461 15 H 0.000396 -0.020992 0.000957 -0.000563 0.000460 -0.000005 16 H -0.000016 -0.010538 -0.000563 -0.000292 0.000187 -0.000011 13 14 15 16 1 C 0.001083 0.438510 -0.049728 -0.044494 2 H -0.000016 -0.042368 0.002274 -0.002380 3 C -0.010555 -0.112863 0.000553 0.003387 4 H -0.000561 0.000554 0.001856 -0.000042 5 H -0.000292 0.003385 -0.000042 -0.000062 6 C -0.044465 -0.055769 -0.006381 0.001083 7 H -0.002377 0.000219 0.000396 -0.000016 8 C 0.003385 0.093282 -0.020992 -0.010538 9 H -0.000042 -0.020984 0.000957 -0.000563 10 H -0.000062 -0.010541 -0.000563 -0.000292 11 C 0.387647 -0.018449 0.000460 0.000187 12 H -0.024077 0.000461 -0.000005 -0.000011 13 H 0.471718 0.000187 -0.000011 0.000000 14 C 0.000187 5.373010 0.397083 0.387643 15 H -0.000011 0.397083 0.474398 -0.024083 16 H 0.000000 0.387643 -0.024083 0.471792 Mulliken atomic charges: 1 1 C -0.225055 2 H 0.207332 3 C -0.433390 4 H 0.223818 5 H 0.218431 6 C -0.225046 7 H 0.207327 8 C -0.433365 9 H 0.223825 10 H 0.218397 11 C -0.433392 12 H 0.223820 13 H 0.218440 14 C -0.433361 15 H 0.223828 16 H 0.218390 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017723 3 C 0.008860 6 C -0.017719 8 C 0.008858 11 C 0.008869 14 C 0.008856 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212495 2 H 0.027449 3 C 0.084247 4 H -0.009753 5 H 0.018033 6 C -0.212488 7 H 0.027443 8 C 0.084229 9 H -0.009718 10 H 0.018005 11 C 0.084229 12 H -0.009749 13 H 0.018047 14 C 0.084243 15 H -0.009722 16 H 0.017998 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185046 2 H 0.000000 3 C 0.092527 4 H 0.000000 5 H 0.000000 6 C -0.185045 7 H 0.000000 8 C 0.092516 9 H 0.000000 10 H 0.000000 11 C 0.092528 12 H 0.000000 13 H 0.000000 14 C 0.092520 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3737 YY= -35.6421 ZZ= -36.8763 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4097 YY= 3.3220 ZZ= 2.0877 XY= -0.0018 XZ= -2.0238 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0056 ZZZ= 0.0001 XYY= -0.0002 XXY= -0.0038 XXZ= -0.0009 XZZ= -0.0001 YZZ= 0.0035 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6601 YYYY= -308.2106 ZZZZ= -86.4988 XXXY= -0.0120 XXXZ= -13.2311 YYYX= -0.0031 YYYZ= -0.0021 ZZZX= -2.6508 ZZZY= -0.0009 XXYY= -111.4784 XXZZ= -73.4633 YYZZ= -68.8253 XXYZ= -0.0013 YYXZ= -4.0227 ZZXY= -0.0010 N-N= 2.317585620506D+02 E-N=-1.001858051719D+03 KE= 2.312268128945D+02 Exact polarizability: 64.161 -0.002 70.939 -5.801 -0.001 49.766 Approx polarizability: 63.867 -0.002 69.190 -7.397 -0.002 45.879 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8873 -4.1038 0.0008 0.0008 0.0011 1.8962 Low frequencies --- 2.3417 209.5189 395.9374 ****** 1 imaginary frequencies (negative Signs) ****** 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 A A Frequencies -- -817.8873 209.5189 395.9374 Red. masses -- 9.8874 2.2189 6.7657 Frc consts -- 3.8969 0.0574 0.6249 IR Inten -- 5.8577 1.5758 0.0000 Raman Activ -- 0.0001 0.0000 16.9208 Depolar (P) -- 0.4975 0.3806 0.3840 Depolar (U) -- 0.6644 0.5513 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 7 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 8 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 9 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 10 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 13 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 14 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 15 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1837 421.9986 497.0508 Red. masses -- 4.3759 1.9980 1.8038 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0003 6.3573 0.0000 Raman Activ -- 17.2180 0.0006 3.8802 Depolar (P) -- 0.7500 0.7492 0.5422 Depolar (U) -- 0.8571 0.8567 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 5 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 6 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 7 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 8 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 9 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 10 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 11 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 14 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 16 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0227 574.7415 876.1459 Red. masses -- 1.5774 2.6369 1.6027 Frc consts -- 0.2591 0.5132 0.7249 IR Inten -- 1.2934 0.0000 171.6421 Raman Activ -- 0.0000 36.2106 0.0071 Depolar (P) -- 0.7419 0.7495 0.7221 Depolar (U) -- 0.8518 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 6 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 7 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 8 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 9 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.35 -0.03 -0.11 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.35 0.03 -0.11 14 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 15 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.03 0.03 16 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 10 11 12 A A A Frequencies -- 876.6152 905.1808 909.5668 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.1253 30.2331 0.0005 Raman Activ -- 9.7448 0.0001 0.7407 Depolar (P) -- 0.7222 0.7495 0.7500 Depolar (U) -- 0.8387 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.41 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 -0.03 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 4 1 -0.13 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 5 1 0.30 -0.02 0.15 0.42 0.02 0.17 -0.21 0.11 -0.26 6 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 7 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 8 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 9 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 10 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 12 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 13 1 -0.32 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 14 6 0.01 0.03 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 15 1 -0.13 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 16 1 0.30 0.02 0.15 -0.42 0.02 -0.17 0.21 0.11 0.25 13 14 15 A A A Frequencies -- 1019.1025 1087.1676 1097.0990 Red. masses -- 1.2973 1.9465 1.2731 Frc consts -- 0.7938 1.3555 0.9028 IR Inten -- 3.4814 0.0000 38.4367 Raman Activ -- 0.0001 36.4075 0.0000 Depolar (P) -- 0.1880 0.1282 0.5490 Depolar (U) -- 0.3166 0.2272 0.7088 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 4 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 5 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 6 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 7 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 8 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 9 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 10 1 -0.01 0.15 -0.22 0.14 -0.22 0.28 0.12 -0.14 0.20 11 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 12 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 13 1 0.02 0.15 0.23 0.14 0.22 0.28 0.11 0.14 0.20 14 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 15 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 16 1 0.01 0.15 0.22 -0.14 -0.22 -0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3972 1135.3485 1137.2630 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7819 IR Inten -- 0.0004 4.2969 2.7734 Raman Activ -- 3.5602 0.0000 0.0000 Depolar (P) -- 0.7500 0.6033 0.6953 Depolar (U) -- 0.8571 0.7525 0.8203 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 5 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 6 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 7 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 8 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 9 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 10 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.24 0.12 -0.06 11 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 14 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 15 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 16 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.9075 1221.9567 1247.3162 Red. masses -- 1.2574 1.1710 1.2331 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9861 12.6150 7.7126 Depolar (P) -- 0.6647 0.0863 0.7500 Depolar (U) -- 0.7986 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 4 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 5 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 6 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 7 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 8 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 9 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 10 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 11 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 14 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 15 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 16 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1162 1367.8685 1391.5743 Red. masses -- 1.3423 1.4595 1.8722 Frc consts -- 1.2698 1.6090 2.1361 IR Inten -- 6.1816 2.9442 0.0000 Raman Activ -- 0.0000 0.0001 23.8877 Depolar (P) -- 0.6740 0.3513 0.2107 Depolar (U) -- 0.8052 0.5199 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 5 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 6 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 7 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 8 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 9 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 10 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 13 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 14 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 15 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 16 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8979 1414.4329 1575.2274 Red. masses -- 1.3655 1.9620 1.4006 Frc consts -- 1.6038 2.3126 2.0476 IR Inten -- 0.0004 1.1718 4.9140 Raman Activ -- 26.1029 0.0093 0.0000 Depolar (P) -- 0.7500 0.7500 0.7230 Depolar (U) -- 0.8571 0.8571 0.8392 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 7 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 8 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 9 1 -0.08 -0.20 0.04 0.12 0.38 -0.04 0.00 -0.14 -0.03 10 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 11 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 12 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 14 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 15 1 -0.08 0.20 0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 16 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9692 1677.7346 1679.4605 Red. masses -- 1.2440 1.4323 1.2231 Frc consts -- 1.8904 2.3754 2.0326 IR Inten -- 0.0000 0.1978 11.5283 Raman Activ -- 18.3219 0.0002 0.0001 Depolar (P) -- 0.7500 0.7431 0.7458 Depolar (U) -- 0.8571 0.8526 0.8544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.01 -0.11 0.34 0.03 -0.07 0.33 0.05 5 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 6 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 7 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 8 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 9 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 10 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 12 1 -0.08 -0.26 0.01 0.11 0.34 -0.03 -0.07 -0.33 0.05 13 1 0.07 -0.19 -0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 14 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 15 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 16 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7078 1732.0188 3299.2472 Red. masses -- 1.2185 2.5171 1.0604 Frc consts -- 2.0280 4.4489 6.8004 IR Inten -- 0.0000 0.0000 18.1604 Raman Activ -- 18.7507 3.3282 2.2766 Depolar (P) -- 0.7470 0.7500 0.7497 Depolar (U) -- 0.8552 0.8571 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.25 3 6 -0.01 -0.06 0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 4 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 0.03 0.01 -0.18 5 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.08 0.24 0.13 6 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 7 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 8 6 0.01 0.06 -0.03 -0.02 -0.11 0.03 0.01 -0.04 0.01 9 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.05 0.01 -0.32 10 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 -0.13 0.38 0.20 11 6 0.01 -0.06 -0.03 0.02 -0.12 -0.03 0.00 0.02 0.01 12 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.03 -0.01 -0.18 13 1 -0.06 0.15 0.33 -0.03 0.02 0.22 -0.08 -0.24 0.12 14 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.01 0.04 0.01 15 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.32 16 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.13 -0.38 0.20 34 35 36 A A A Frequencies -- 3299.7774 3304.0495 3306.1116 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7934 6.8398 6.8077 IR Inten -- 0.8968 0.0937 42.0143 Raman Activ -- 46.3092 148.2387 0.2882 Depolar (P) -- 0.7499 0.2699 0.3223 Depolar (U) -- 0.8571 0.4251 0.4875 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.06 0.14 0.00 -0.36 -0.01 0.00 0.02 3 6 0.00 0.04 -0.02 0.00 -0.02 0.01 0.00 0.03 -0.02 4 1 -0.06 -0.02 0.37 0.04 0.01 -0.21 -0.06 -0.02 0.34 5 1 0.13 -0.38 -0.20 -0.10 0.28 0.14 0.11 -0.32 -0.17 6 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 7 1 -0.02 0.00 0.06 -0.14 0.00 0.36 0.01 0.00 -0.02 8 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 9 1 0.04 0.01 -0.26 -0.04 -0.01 0.24 -0.05 -0.01 0.32 10 1 -0.08 0.24 0.13 0.11 -0.31 -0.16 0.10 -0.30 -0.16 11 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 12 1 -0.06 0.02 0.37 -0.04 0.01 0.22 0.06 -0.02 -0.35 13 1 0.13 0.38 -0.20 0.10 0.28 -0.14 -0.11 -0.32 0.17 14 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.04 -0.01 -0.26 0.04 -0.01 -0.24 0.05 -0.01 -0.32 16 1 -0.08 -0.24 0.13 -0.11 -0.31 0.16 -0.10 -0.30 0.16 37 38 39 A A A Frequencies -- 3316.8682 3319.4559 3372.5270 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0505 7.0346 7.4694 IR Inten -- 26.5664 0.0004 6.2852 Raman Activ -- 0.0003 320.4267 0.0319 Depolar (P) -- 0.4789 0.1411 0.7043 Depolar (U) -- 0.6477 0.2474 0.8265 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.04 0.01 -0.21 0.04 0.01 -0.26 0.06 0.03 -0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 6 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 7 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 8 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 9 1 0.04 0.01 -0.21 -0.04 -0.02 0.26 0.06 0.03 -0.37 10 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 12 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.35 13 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 14 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 15 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 -0.06 0.03 0.37 16 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.30 0.14 40 41 42 A A A Frequencies -- 3378.1597 3378.5081 3383.0284 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0028 0.0127 43.2627 Raman Activ -- 124.9046 93.4140 0.0266 Depolar (P) -- 0.6427 0.7494 0.7440 Depolar (U) -- 0.7825 0.8568 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.16 3 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 -0.06 -0.03 0.38 0.05 0.02 -0.34 -0.06 -0.03 0.37 5 1 -0.10 0.31 0.15 0.09 -0.26 -0.12 -0.09 0.27 0.13 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 7 1 0.06 0.00 -0.16 0.00 0.00 -0.01 -0.06 0.00 0.16 8 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 9 1 0.06 0.03 -0.36 -0.05 -0.03 0.36 -0.06 -0.03 0.36 10 1 0.10 -0.29 -0.14 -0.09 0.27 0.13 -0.09 0.27 0.13 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 0.06 -0.03 -0.33 0.06 -0.03 -0.39 -0.06 0.03 0.37 13 1 0.09 0.27 -0.13 0.10 0.29 -0.14 -0.09 -0.28 0.13 14 6 0.01 0.02 -0.04 0.01 0.02 -0.05 0.01 0.02 -0.04 15 1 -0.05 0.03 0.32 -0.06 0.03 0.40 -0.06 0.03 0.36 16 1 -0.09 -0.26 0.13 -0.10 -0.30 0.14 -0.09 -0.26 0.13 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 393.12422 447.43482 730.18541 X 0.99990 -0.00013 -0.01381 Y 0.00013 1.00000 0.00000 Z 0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59077 4.03353 2.47162 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.7 (Joules/Mol) 95.77167 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.45 569.66 603.11 607.16 715.14 (Kelvin) 759.71 826.92 1260.58 1261.25 1302.35 1308.66 1466.26 1564.19 1578.48 1593.30 1633.51 1636.27 1676.04 1758.12 1794.61 1823.10 1968.06 2002.16 2031.40 2035.05 2266.40 2310.63 2413.88 2416.37 2418.16 2491.99 4746.87 4747.64 4753.78 4756.75 4772.23 4775.95 4852.31 4860.41 4860.91 4867.42 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.850 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814409D-57 -57.089157 -131.452643 Total V=0 0.129385D+14 13.111884 30.191229 Vib (Bot) 0.217196D-69 -69.663148 -160.405325 Vib (Bot) 1 0.948146D+00 -0.023125 -0.053247 Vib (Bot) 2 0.451498D+00 -0.345345 -0.795185 Vib (Bot) 3 0.419145D+00 -0.377635 -0.869537 Vib (Bot) 4 0.415454D+00 -0.381477 -0.878384 Vib (Bot) 5 0.331521D+00 -0.479489 -1.104064 Vib (Bot) 6 0.303440D+00 -0.517927 -1.192571 Vib (Bot) 7 0.266527D+00 -0.574259 -1.322281 Vib (V=0) 0.345059D+01 0.537894 1.238546 Vib (V=0) 1 0.157191D+01 0.196426 0.452288 Vib (V=0) 2 0.117368D+01 0.069551 0.160147 Vib (V=0) 3 0.115244D+01 0.061620 0.141885 Vib (V=0) 4 0.115008D+01 0.060727 0.139830 Vib (V=0) 5 0.109992D+01 0.041362 0.095239 Vib (V=0) 6 0.108487D+01 0.035379 0.081463 Vib (V=0) 7 0.106660D+01 0.028002 0.064477 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007680 -0.000045582 -0.000016362 2 1 0.000002796 -0.000005386 -0.000000924 3 6 0.000015681 0.000012486 0.000026206 4 1 0.000018933 0.000008388 -0.000004945 5 1 -0.000001538 0.000014968 -0.000021677 6 6 0.000005297 -0.000058118 0.000034882 7 1 0.000000197 -0.000003946 0.000000666 8 6 0.000019343 0.000016951 0.000002712 9 1 -0.000021130 0.000006513 0.000006801 10 1 -0.000001235 0.000000300 -0.000003435 11 6 -0.000028538 0.000014150 -0.000033704 12 1 -0.000017363 0.000011925 -0.000004643 13 1 0.000005663 0.000013936 0.000025616 14 6 -0.000030009 0.000010379 -0.000007004 15 1 0.000016088 0.000007554 -0.000007176 16 1 0.000008135 -0.000004517 0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058118 RMS 0.000018002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050897 RMS 0.000008781 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04056 0.00726 0.00744 0.00838 0.00879 Eigenvalues --- 0.01700 0.01780 0.01959 0.02027 0.02279 Eigenvalues --- 0.02620 0.02623 0.02736 0.02782 0.02945 Eigenvalues --- 0.04875 0.06920 0.07877 0.08673 0.09157 Eigenvalues --- 0.10252 0.10261 0.10644 0.10828 0.13310 Eigenvalues --- 0.13400 0.13938 0.16145 0.28883 0.29078 Eigenvalues --- 0.30898 0.31819 0.32096 0.33113 0.33931 Eigenvalues --- 0.36188 0.36770 0.38532 0.38982 0.43497 Eigenvalues --- 0.51545 0.54507 Eigenvectors required to have negative eigenvalues: R6 R16 R18 R20 R10 1 0.35332 -0.35330 -0.19890 -0.19888 0.19882 R8 D41 D7 D28 D20 1 0.19881 -0.13345 -0.13343 -0.13334 -0.13333 Angle between quadratic step and forces= 68.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00045780 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62530 0.00004 0.00000 0.00004 0.00004 2.62534 R3 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R4 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R5 2.03328 0.00002 0.00000 0.00006 0.00006 2.03333 R6 3.81799 -0.00001 0.00000 0.00007 0.00007 3.81806 R7 4.52109 -0.00001 0.00000 -0.00039 -0.00039 4.52070 R8 4.64328 0.00000 0.00000 0.00003 0.00003 4.64331 R9 4.52114 -0.00001 0.00000 -0.00044 -0.00044 4.52070 R10 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R11 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R12 2.62535 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R13 2.62527 0.00005 0.00000 0.00007 0.00007 2.62534 R14 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R15 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R16 3.81843 0.00000 0.00000 -0.00037 -0.00037 3.81806 R17 4.52097 -0.00001 0.00000 -0.00027 -0.00027 4.52070 R18 4.64374 0.00000 0.00000 -0.00043 -0.00043 4.64331 R19 4.52113 -0.00001 0.00000 -0.00043 -0.00043 4.52070 R20 4.64359 0.00000 0.00000 -0.00029 -0.00029 4.64331 R21 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R22 2.03327 0.00002 0.00000 0.00007 0.00007 2.03333 R23 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R24 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A2 2.06287 -0.00001 0.00000 -0.00004 -0.00004 2.06283 A3 2.10313 0.00000 0.00000 0.00002 0.00002 2.10314 A4 2.07459 0.00001 0.00000 0.00016 0.00016 2.07474 A5 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07707 A6 1.77750 0.00000 0.00000 0.00012 0.00012 1.77762 A7 1.57909 0.00000 0.00000 0.00044 0.00044 1.57954 A8 2.22216 0.00000 0.00000 0.00012 0.00012 2.22228 A9 1.98644 0.00000 0.00000 0.00007 0.00007 1.98651 A10 2.14122 0.00000 0.00000 -0.00030 -0.00030 2.14092 A11 1.43632 -0.00001 0.00000 -0.00064 -0.00064 1.43568 A12 1.49344 -0.00001 0.00000 -0.00047 -0.00047 1.49297 A13 1.51954 0.00000 0.00000 0.00027 0.00027 1.51981 A14 0.76071 0.00001 0.00000 0.00006 0.00006 0.76077 A15 2.06283 0.00000 0.00000 0.00000 0.00000 2.06283 A16 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 A17 2.10317 -0.00001 0.00000 -0.00003 -0.00003 2.10314 A18 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A19 2.07701 0.00000 0.00000 0.00006 0.00006 2.07707 A20 1.77770 0.00000 0.00000 -0.00008 -0.00008 1.77762 A21 1.57995 0.00000 0.00000 -0.00041 -0.00041 1.57954 A22 2.22229 0.00000 0.00000 -0.00001 -0.00001 2.22228 A23 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 A24 2.14088 -0.00001 0.00000 0.00003 0.00003 2.14092 A25 1.43545 0.00000 0.00000 0.00023 0.00023 1.43568 A26 1.49264 0.00000 0.00000 0.00033 0.00033 1.49297 A27 1.52011 -0.00001 0.00000 -0.00031 -0.00031 1.51981 A28 0.76071 0.00000 0.00000 0.00007 0.00007 0.76077 A29 1.77749 0.00000 0.00000 0.00013 0.00013 1.77762 A30 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A31 1.57910 0.00000 0.00000 0.00044 0.00044 1.57954 A32 2.14120 0.00000 0.00000 -0.00028 -0.00028 2.14092 A33 1.49342 -0.00001 0.00000 -0.00044 -0.00044 1.49297 A34 2.22214 0.00000 0.00000 0.00014 0.00014 2.22228 A35 1.43630 -0.00001 0.00000 -0.00062 -0.00062 1.43568 A36 1.51951 0.00000 0.00000 0.00029 0.00029 1.51981 A37 2.07456 0.00001 0.00000 0.00018 0.00018 2.07474 A38 2.07722 -0.00001 0.00000 -0.00015 -0.00015 2.07707 A39 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A40 1.77777 0.00000 0.00000 -0.00015 -0.00015 1.77762 A41 1.58002 -0.00001 0.00000 -0.00048 -0.00048 1.57954 A42 2.22238 0.00000 0.00000 -0.00011 -0.00011 2.22228 A43 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A44 2.07697 0.00001 0.00000 0.00011 0.00011 2.07707 A45 0.76071 0.00000 0.00000 0.00006 0.00006 0.76077 A46 2.14077 0.00000 0.00000 0.00015 0.00015 2.14092 A47 1.49274 0.00000 0.00000 0.00023 0.00023 1.49297 A48 1.43535 0.00000 0.00000 0.00034 0.00034 1.43568 A49 1.52018 -0.00001 0.00000 -0.00038 -0.00038 1.51981 A50 1.98649 0.00000 0.00000 0.00002 0.00002 1.98651 D1 2.87113 0.00000 0.00000 -0.00009 -0.00009 2.87103 D2 0.31594 0.00000 0.00000 -0.00037 -0.00037 0.31556 D3 -1.59193 0.00000 0.00000 -0.00031 -0.00031 -1.59224 D4 -1.17100 0.00001 0.00000 -0.00008 -0.00008 -1.17108 D5 -1.61151 -0.00001 0.00000 -0.00080 -0.00080 -1.61230 D6 -0.62492 0.00000 0.00000 -0.00011 -0.00011 -0.62503 D7 3.10307 0.00000 0.00000 -0.00039 -0.00039 3.10268 D8 1.19521 0.00000 0.00000 -0.00033 -0.00033 1.19487 D9 1.61614 0.00001 0.00000 -0.00010 -0.00010 1.61604 D10 1.17563 -0.00001 0.00000 -0.00081 -0.00081 1.17482 D11 1.59260 0.00000 0.00000 -0.00035 -0.00035 1.59224 D12 1.17131 0.00000 0.00000 -0.00023 -0.00023 1.17108 D13 1.61309 0.00000 0.00000 -0.00079 -0.00079 1.61230 D14 -2.87062 -0.00001 0.00000 -0.00041 -0.00041 -2.87103 D15 -0.31533 0.00000 0.00000 -0.00023 -0.00023 -0.31556 D16 -1.19452 0.00000 0.00000 -0.00035 -0.00035 -1.19487 D17 -1.61581 0.00000 0.00000 -0.00023 -0.00023 -1.61604 D18 -1.17403 -0.00001 0.00000 -0.00079 -0.00079 -1.17482 D19 0.62544 -0.00001 0.00000 -0.00041 -0.00041 0.62503 D20 -3.10246 0.00000 0.00000 -0.00023 -0.00023 -3.10268 D21 -0.96025 0.00001 0.00000 0.00075 0.00075 -0.95950 D22 -2.87064 -0.00001 0.00000 -0.00040 -0.00040 -2.87103 D23 -0.31528 0.00000 0.00000 -0.00029 -0.00029 -0.31556 D24 1.59252 0.00000 0.00000 -0.00028 -0.00028 1.59224 D25 1.17122 0.00000 0.00000 -0.00014 -0.00014 1.17108 D26 1.61301 -0.00001 0.00000 -0.00071 -0.00071 1.61230 D27 0.62548 -0.00001 0.00000 -0.00045 -0.00045 0.62503 D28 -3.10235 0.00000 0.00000 -0.00034 -0.00034 -3.10268 D29 -1.19455 0.00000 0.00000 -0.00033 -0.00033 -1.19487 D30 -1.61585 0.00000 0.00000 -0.00019 -0.00018 -1.61604 D31 -1.17406 -0.00001 0.00000 -0.00075 -0.00075 -1.17482 D32 -1.59182 0.00000 0.00000 -0.00043 -0.00043 -1.59224 D33 -1.17088 0.00001 0.00000 -0.00020 -0.00020 -1.17108 D34 -1.61142 0.00000 0.00000 -0.00088 -0.00088 -1.61230 D35 2.87129 0.00000 0.00000 -0.00025 -0.00025 2.87103 D36 0.31602 0.00000 0.00000 -0.00046 -0.00046 0.31556 D37 1.19526 0.00000 0.00000 -0.00039 -0.00039 1.19487 D38 1.61620 0.00001 0.00000 -0.00016 -0.00016 1.61604 D39 1.17566 0.00000 0.00000 -0.00084 -0.00084 1.17482 D40 -0.62482 0.00000 0.00000 -0.00021 -0.00021 -0.62503 D41 3.10310 0.00000 0.00000 -0.00042 -0.00042 3.10268 D42 0.95874 0.00001 0.00000 0.00076 0.00076 0.95950 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001796 0.001800 YES RMS Displacement 0.000458 0.001200 YES Predicted change in Energy=-6.236113D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R10 R(5,11) 2.4572 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0759 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3893 -DE/DX = 0.0 ! ! R13 R(6,11) 1.3892 -DE/DX = 0.0001 ! ! R14 R(8,9) 1.0742 -DE/DX = 0.0 ! ! R15 R(8,10) 1.076 -DE/DX = 0.0 ! ! R16 R(8,14) 2.0206 -DE/DX = 0.0 ! ! R17 R(8,15) 2.3924 -DE/DX = 0.0 ! ! R18 R(8,16) 2.4574 -DE/DX = 0.0 ! ! R19 R(9,14) 2.3925 -DE/DX = 0.0 ! ! R20 R(10,14) 2.4573 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R22 R(11,13) 1.076 -DE/DX = 0.0 ! ! R23 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R24 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1901 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.1938 -DE/DX = 0.0 ! ! A3 A(3,1,14) 120.5002 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8651 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0125 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8435 -DE/DX = 0.0 ! ! A7 A(1,3,12) 90.4754 -DE/DX = 0.0 ! ! A8 A(1,3,13) 127.3203 -DE/DX = 0.0 ! ! A9 A(4,3,5) 113.8148 -DE/DX = 0.0 ! ! A10 A(4,3,12) 122.6829 -DE/DX = 0.0 ! ! A11 A(4,3,13) 82.2953 -DE/DX = 0.0 ! ! A12 A(5,3,12) 85.568 -DE/DX = 0.0 ! ! A13 A(5,3,13) 87.0634 -DE/DX = 0.0 ! ! A14 A(12,3,13) 43.5856 -DE/DX = 0.0 ! ! A15 A(7,6,8) 118.1913 -DE/DX = 0.0 ! ! A16 A(7,6,11) 118.189 -DE/DX = 0.0 ! ! A17 A(8,6,11) 120.5028 -DE/DX = 0.0 ! ! A18 A(6,8,9) 118.8755 -DE/DX = 0.0 ! ! A19 A(6,8,10) 119.0042 -DE/DX = 0.0 ! ! A20 A(6,8,14) 101.8548 -DE/DX = 0.0 ! ! A21 A(6,8,15) 90.5243 -DE/DX = 0.0 ! ! A22 A(6,8,16) 127.3279 -DE/DX = 0.0 ! ! A23 A(9,8,10) 113.8175 -DE/DX = 0.0 ! ! A24 A(9,8,15) 122.6636 -DE/DX = 0.0 ! ! A25 A(9,8,16) 82.2453 -DE/DX = 0.0 ! ! A26 A(10,8,15) 85.522 -DE/DX = 0.0 ! ! A27 A(10,8,16) 87.0961 -DE/DX = 0.0 ! ! A28 A(15,8,16) 43.5853 -DE/DX = 0.0 ! ! A29 A(3,11,6) 101.8427 -DE/DX = 0.0 ! ! A30 A(4,11,5) 43.5853 -DE/DX = 0.0 ! ! A31 A(4,11,6) 90.4757 -DE/DX = 0.0 ! ! A32 A(4,11,12) 122.6815 -DE/DX = 0.0 ! ! A33 A(4,11,13) 85.5664 -DE/DX = 0.0 ! ! A34 A(5,11,6) 127.319 -DE/DX = 0.0 ! ! A35 A(5,11,12) 82.294 -DE/DX = 0.0 ! ! A36 A(5,11,13) 87.0617 -DE/DX = 0.0 ! ! A37 A(6,11,12) 118.8635 -DE/DX = 0.0 ! ! A38 A(6,11,13) 119.0162 -DE/DX = 0.0 ! ! A39 A(12,11,13) 113.815 -DE/DX = 0.0 ! ! A40 A(1,14,8) 101.8587 -DE/DX = 0.0 ! ! A41 A(1,14,9) 90.5284 -DE/DX = 0.0 ! ! A42 A(1,14,10) 127.3332 -DE/DX = 0.0 ! ! A43 A(1,14,15) 118.8762 -DE/DX = 0.0 ! ! A44 A(1,14,16) 119.0015 -DE/DX = 0.0 ! ! A45 A(9,14,10) 43.5854 -DE/DX = 0.0 ! ! A46 A(9,14,15) 122.657 -DE/DX = 0.0 ! ! A47 A(9,14,16) 85.5277 -DE/DX = 0.0 ! ! A48 A(10,14,15) 82.2394 -DE/DX = 0.0 ! ! A49 A(10,14,16) 87.1001 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8174 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 164.5036 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 18.1018 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2109 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) -67.0932 -DE/DX = 0.0 ! ! D5 D(2,1,3,13) -92.3326 -DE/DX = 0.0 ! ! D6 D(14,1,3,4) -35.8054 -DE/DX = 0.0 ! ! D7 D(14,1,3,5) 177.7929 -DE/DX = 0.0 ! ! D8 D(14,1,3,11) 68.4802 -DE/DX = 0.0 ! ! D9 D(14,1,3,12) 92.5979 -DE/DX = 0.0 ! ! D10 D(14,1,3,13) 67.3585 -DE/DX = 0.0 ! ! D11 D(2,1,14,8) 91.2492 -DE/DX = 0.0 ! ! D12 D(2,1,14,9) 67.1114 -DE/DX = 0.0 ! ! D13 D(2,1,14,10) 92.4234 -DE/DX = 0.0 ! ! D14 D(2,1,14,15) -164.4746 -DE/DX = 0.0 ! ! D15 D(2,1,14,16) -18.0673 -DE/DX = 0.0 ! ! D16 D(3,1,14,8) -68.4411 -DE/DX = 0.0 ! ! D17 D(3,1,14,9) -92.5789 -DE/DX = 0.0 ! ! D18 D(3,1,14,10) -67.2669 -DE/DX = 0.0 ! ! D19 D(3,1,14,15) 35.8351 -DE/DX = 0.0 ! ! D20 D(3,1,14,16) -177.7576 -DE/DX = 0.0 ! ! D21 D(1,3,11,6) -55.0185 -DE/DX = 0.0 ! ! D22 D(7,6,8,9) -164.4754 -DE/DX = 0.0 ! ! D23 D(7,6,8,10) -18.064 -DE/DX = 0.0 ! ! D24 D(7,6,8,14) 91.2448 -DE/DX = 0.0 ! ! D25 D(7,6,8,15) 67.1058 -DE/DX = 0.0 ! ! D26 D(7,6,8,16) 92.4186 -DE/DX = 0.0 ! ! D27 D(11,6,8,9) 35.8372 -DE/DX = 0.0 ! ! D28 D(11,6,8,10) -177.7514 -DE/DX = 0.0 ! ! D29 D(11,6,8,14) -68.4426 -DE/DX = 0.0 ! ! D30 D(11,6,8,15) -92.5816 -DE/DX = 0.0 ! ! D31 D(11,6,8,16) -67.2688 -DE/DX = 0.0 ! ! D32 D(7,6,11,3) -91.2045 -DE/DX = 0.0 ! ! D33 D(7,6,11,4) -67.0864 -DE/DX = 0.0 ! ! D34 D(7,6,11,5) -92.3277 -DE/DX = 0.0 ! ! D35 D(7,6,11,12) 164.5126 -DE/DX = 0.0 ! ! D36 D(7,6,11,13) 18.1067 -DE/DX = 0.0 ! ! D37 D(8,6,11,3) 68.4834 -DE/DX = 0.0 ! ! D38 D(8,6,11,4) 92.6014 -DE/DX = 0.0 ! ! D39 D(8,6,11,5) 67.3602 -DE/DX = 0.0 ! ! D40 D(8,6,11,12) -35.7995 -DE/DX = 0.0 ! ! D41 D(8,6,11,13) 177.7946 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 07 15:25:04 2012.