Entering Link 1 = C:\G09W\l1.exe PID= 1800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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: EM64W-G09RevC.01 23-Sep-2011 05-Mar-2013 ****************************************** %chk=\\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1stOpt3.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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97668 1.20641 0.25714 C 1.41249 0.0006 -0.27764 H 1.30012 2.12621 -0.19796 H 0.82206 1.27798 1.31781 H 1.80426 0.0011 -1.27962 C 0.97749 -1.20597 0.25638 H 0.82386 -1.27831 1.31709 H 1.30139 -2.12521 -0.19951 C -0.97748 1.2058 -0.25711 C -1.4125 -0.00029 0.27762 H -1.30144 2.12549 0.19783 H -0.82275 1.27739 -1.31771 H -1.80443 -0.00007 1.27954 C -0.9767 -1.20653 -0.25636 H -0.82293 -1.2787 -1.31709 H -1.30004 -2.12602 0.19944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3925 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.3893 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) 119.004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8856 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8382 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.315 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 90.4756 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8233 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.062 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 85.544 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.2685 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 122.6648 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 43.5869 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 118.1868 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 120.5059 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 118.8684 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 119.0021 calculate D2E/DX2 analytically ! ! A17 A(2,6,14) 101.8612 calculate D2E/DX2 analytically ! ! A18 A(2,6,15) 90.5288 calculate D2E/DX2 analytically ! ! A19 A(2,6,16) 127.3389 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6697 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2471 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5209 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.0942 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5915 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 101.8376 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 43.5875 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 127.3141 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 87.0613 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 82.2582 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 90.4781 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 85.5463 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 122.6551 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 119.0161 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8824 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8194 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 118.1888 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 120.5067 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1902 calculate D2E/DX2 analytically ! ! A40 A(6,14,10) 101.8664 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5903 calculate D2E/DX2 analytically ! ! A42 A(7,14,10) 90.5356 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6633 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5218 calculate D2E/DX2 analytically ! ! A45 A(8,14,10) 127.3437 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2422 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0938 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 118.8655 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 119.005 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8211 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0794 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.5212 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.7906 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 91.2118 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -68.4765 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 92.3394 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -67.3489 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 67.0886 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -92.5997 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 55.0132 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) -35.8451 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) 177.7525 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,14) 68.4408 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) 92.5813 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,16) 67.2652 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) 164.4674 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 18.065 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,14) -91.2467 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,15) -67.1062 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,16) -92.4222 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) -54.9252 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 91.2224 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -68.4733 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 92.3568 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -67.3389 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 67.099 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -92.5967 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -18.0726 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -177.7683 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -164.5223 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 35.782 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,6) 68.4407 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,7) 92.5804 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,8) 67.2625 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,15) -35.8416 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,16) 177.7563 calculate D2E/DX2 analytically ! ! D38 D(13,10,14,6) -91.2547 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,7) -67.115 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,8) -92.4329 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) 164.463 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) 18.0608 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 H 1.075990 2.130072 0.000000 4 H 1.074266 2.127388 1.801549 0.000000 5 H 2.121151 1.075849 2.437257 3.056432 0.000000 6 C 2.412381 1.389313 3.378450 2.705703 2.121284 7 H 2.705672 2.127255 3.756715 2.556292 3.056296 8 H 3.378413 2.130141 4.251420 3.756829 2.437360 9 C 2.020695 2.676730 2.457262 2.392469 3.199203 10 C 2.676698 2.879034 3.479434 2.776543 3.573865 11 H 2.457247 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545764 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676901 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165716 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043379 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146777 3.448724 4.036360 0.000000 10 C 2.676967 2.777609 3.479674 1.389178 0.000000 11 H 4.036776 4.165988 5.000105 1.075985 2.130169 12 H 3.447560 4.023065 4.164135 1.074218 2.127286 13 H 3.200022 2.922878 4.043505 2.121144 1.075850 14 C 2.020333 2.392258 2.457008 2.412329 1.389274 15 H 2.392194 3.106574 2.545252 2.705579 2.127208 16 H 2.457004 2.545330 2.631839 3.378389 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056356 0.000000 14 C 3.378475 2.705553 2.121245 0.000000 15 H 3.756649 2.556086 3.056255 1.074240 0.000000 16 H 4.251512 3.756695 2.437357 1.075996 1.801509 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 -0.976685 -1.206409 0.257141 2 6 0 -1.412486 -0.000593 -0.277638 3 1 0 -1.300128 -2.126206 -0.197957 4 1 0 -0.822059 -1.277983 1.317809 5 1 0 -1.804258 -0.001099 -1.279619 6 6 0 -0.977487 1.205972 0.256375 7 1 0 -0.823858 1.278308 1.317086 8 1 0 -1.301384 2.125214 -0.199511 9 6 0 0.977479 -1.205802 -0.257107 10 6 0 1.412496 0.000283 0.277622 11 1 0 1.301435 -2.125491 0.197829 12 1 0 0.822744 -1.277393 -1.317709 13 1 0 1.804431 0.000067 1.279540 14 6 0 0.976700 1.206527 -0.256362 15 1 0 0.822935 1.278693 -1.317088 16 1 0 1.300042 2.126020 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0336175 2.4715958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7592629982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=4687320. SCF Done: E(RHF) = -231.619322438 A.U. after 11 cycles Convg = 0.4267D-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=4652799. 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= 6.98D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.71D-07 9.28D-05. 44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.31D-09 6.99D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 7.12D-12 5.37D-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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48851 1.61268 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95837 2.00057 2.28246 2.30805 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373147 0.438568 0.387643 0.397084 -0.042391 -0.112839 2 C 0.438568 5.303737 -0.044497 -0.049715 0.407695 0.438330 3 H 0.387643 -0.044497 0.471751 -0.024072 -0.002379 0.003386 4 H 0.397084 -0.049715 -0.024072 0.474364 0.002274 0.000557 5 H -0.042391 0.407695 -0.002379 0.002274 0.468741 -0.042374 6 C -0.112839 0.438330 0.003386 0.000557 -0.042374 5.373087 7 H 0.000554 -0.049734 -0.000042 0.001854 0.002274 0.397076 8 H 0.003386 -0.044487 -0.000062 -0.000042 -0.002379 0.387641 9 C 0.093166 -0.055804 -0.010541 -0.020987 0.000214 -0.018452 10 C -0.055807 -0.052655 0.001083 -0.006392 0.000010 -0.055783 11 H -0.010539 0.001083 -0.000292 -0.000562 -0.000016 0.000187 12 H -0.020995 -0.006395 -0.000562 0.000959 0.000399 0.000461 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C -0.018456 -0.055795 0.000187 0.000461 0.000220 0.093484 15 H 0.000460 -0.006380 -0.000011 -0.000005 0.000397 -0.021008 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010563 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093166 -0.055807 -0.010539 -0.020995 2 C -0.049734 -0.044487 -0.055804 -0.052655 0.001083 -0.006395 3 H -0.000042 -0.000062 -0.010541 0.001083 -0.000292 -0.000562 4 H 0.001854 -0.000042 -0.020987 -0.006392 -0.000562 0.000959 5 H 0.002274 -0.002379 0.000214 0.000010 -0.000016 0.000399 6 C 0.397076 0.387641 -0.018452 -0.055783 0.000187 0.000461 7 H 0.474393 -0.024074 0.000460 -0.006375 -0.000011 -0.000005 8 H -0.024074 0.471789 0.000187 0.001084 0.000000 -0.000011 9 C 0.000460 0.000187 5.373113 0.438572 0.387647 0.397092 10 C -0.006375 0.001084 0.438572 5.303740 -0.044478 -0.049730 11 H -0.000011 0.000000 0.387647 -0.044478 0.471724 -0.024076 12 H -0.000005 -0.000011 0.397092 -0.049730 -0.024076 0.474371 13 H 0.000396 -0.000016 -0.042385 0.407692 -0.002377 0.002274 14 C -0.021001 -0.010563 -0.112845 0.438327 0.003384 0.000558 15 H 0.000959 -0.000564 0.000555 -0.049747 -0.000042 0.001855 16 H -0.000564 -0.000292 0.003386 -0.044485 -0.000062 -0.000042 13 14 15 16 1 C 0.000213 -0.018456 0.000460 0.000187 2 C 0.000010 -0.055795 -0.006380 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000220 0.000397 -0.000016 6 C 0.000220 0.093484 -0.021008 -0.010563 7 H 0.000396 -0.021001 0.000959 -0.000564 8 H -0.000016 -0.010563 -0.000564 -0.000292 9 C -0.042385 -0.112845 0.000555 0.003386 10 C 0.407692 0.438327 -0.049747 -0.044485 11 H -0.002377 0.003384 -0.000042 -0.000062 12 H 0.002274 0.000558 0.001855 -0.000042 13 H 0.468733 -0.042373 0.002275 -0.002380 14 C -0.042373 5.373092 0.397083 0.387647 15 H 0.002275 0.397083 0.474413 -0.024073 16 H -0.002380 0.387647 -0.024073 0.471778 Mulliken atomic charges: 1 1 C -0.433382 2 C -0.225044 3 H 0.218423 4 H 0.223834 5 H 0.207328 6 C -0.433409 7 H 0.223840 8 H 0.218403 9 C -0.433378 10 C -0.225053 11 H 0.218431 12 H 0.223847 13 H 0.207333 14 C -0.433409 15 H 0.223833 16 H 0.218405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017716 6 C 0.008834 9 C 0.008900 10 C -0.017720 14 C 0.008828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.980189 2 C -0.373664 3 H 0.531903 4 H 0.401467 5 H 0.467455 6 C -0.980373 7 H 0.401575 8 H 0.531828 9 C -0.980126 10 C -0.373757 11 H 0.531957 12 H 0.401413 13 H 0.467494 14 C -0.980365 15 H 0.401534 16 H 0.531847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046819 2 C 0.093791 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C -0.046970 7 H 0.000000 8 H 0.000000 9 C -0.046755 10 C 0.093737 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C -0.046984 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8763 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0071 ZZZ= 0.0002 XYY= 0.0004 XXY= -0.0009 XXZ= 0.0007 XZZ= -0.0008 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6562 YYYY= -308.2234 ZZZZ= -86.4937 XXXY= -0.0194 XXXZ= 13.2377 YYYX= -0.0076 YYYZ= 0.0048 ZZZX= 2.6532 ZZZY= 0.0010 XXYY= -111.4867 XXZZ= -73.4637 YYZZ= -68.8228 XXYZ= 0.0022 YYXZ= 4.0268 ZZXY= -0.0004 N-N= 2.317592629982D+02 E-N=-1.001859520003D+03 KE= 2.312269378210D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.864 -0.002 69.192 7.396 0.003 45.876 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 0.000056593 -0.000005911 0.000003827 2 6 -0.000006582 0.000023521 -0.000004636 3 1 -0.000004501 0.000006763 0.000007472 4 1 0.000003842 -0.000007900 -0.000025441 5 1 -0.000000795 -0.000001638 -0.000002808 6 6 -0.000057304 0.000004349 -0.000012903 7 1 -0.000013823 -0.000007407 0.000019714 8 1 0.000009855 -0.000006128 0.000010224 9 6 -0.000025148 0.000010718 -0.000002023 10 6 -0.000025723 0.000034701 0.000049830 11 1 -0.000006483 -0.000002866 0.000006872 12 1 -0.000004614 -0.000003803 -0.000013347 13 1 0.000004830 0.000001282 0.000005093 14 6 0.000071185 -0.000035318 -0.000026018 15 1 0.000009100 -0.000012333 -0.000003886 16 1 -0.000010431 0.000001970 -0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071185 RMS 0.000021424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055546 RMS 0.000008790 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 0.00880 Eigenvalues --- 0.01700 0.01780 0.01959 0.02027 0.02279 Eigenvalues --- 0.02621 0.02623 0.02735 0.02782 0.02945 Eigenvalues --- 0.04876 0.06920 0.07877 0.08672 0.09157 Eigenvalues --- 0.10250 0.10260 0.10642 0.10827 0.13308 Eigenvalues --- 0.13400 0.13938 0.16144 0.28884 0.29079 Eigenvalues --- 0.30897 0.31819 0.32093 0.33110 0.33927 Eigenvalues --- 0.36189 0.36771 0.38531 0.38980 0.43495 Eigenvalues --- 0.51547 0.54502 Eigenvectors required to have negative eigenvalues: R13 R4 R17 R5 R15 1 -0.35331 0.35331 -0.19885 0.19885 -0.19884 R9 D30 D2 D37 D13 1 0.19883 0.13343 0.13342 0.13336 0.13335 RFO step: Lambda0=4.004915205D-08 Lambda=-1.19831321D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043161 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R4 3.81856 0.00001 0.00000 -0.00050 -0.00050 3.81806 R5 4.64352 0.00001 0.00000 -0.00021 -0.00021 4.64331 R6 4.52081 0.00001 0.00000 -0.00011 -0.00011 4.52070 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.62542 0.00002 0.00000 -0.00008 -0.00008 2.62534 R9 4.64355 0.00000 0.00000 -0.00024 -0.00024 4.64331 R10 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R13 3.81788 -0.00002 0.00000 0.00019 0.00019 3.81806 R14 4.52059 -0.00001 0.00000 0.00011 0.00011 4.52070 R15 4.64306 0.00000 0.00000 0.00024 0.00024 4.64331 R16 4.52071 -0.00001 0.00000 -0.00001 -0.00001 4.52070 R17 4.64307 -0.00001 0.00000 0.00024 0.00024 4.64331 R18 2.62517 0.00001 0.00000 0.00017 0.00017 2.62534 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R20 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62535 0.00006 0.00000 -0.00001 -0.00001 2.62534 R23 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07701 0.00001 0.00000 0.00006 0.00006 2.07708 A2 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A3 1.77741 0.00000 0.00000 0.00021 0.00021 1.77762 A4 2.22207 0.00000 0.00000 0.00021 0.00021 2.22228 A5 1.57910 0.00000 0.00000 0.00044 0.00044 1.57954 A6 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A7 1.51952 -0.00001 0.00000 0.00029 0.00029 1.51981 A8 1.49303 0.00000 0.00000 -0.00005 -0.00005 1.49297 A9 1.43586 0.00000 0.00000 -0.00017 -0.00017 1.43568 A10 2.14090 0.00000 0.00000 0.00001 0.00001 2.14092 A11 0.76074 0.00000 0.00000 0.00004 0.00004 0.76077 A12 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A13 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A14 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A15 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A16 2.07698 0.00000 0.00000 0.00010 0.00010 2.07708 A17 1.77781 0.00000 0.00000 -0.00019 -0.00019 1.77762 A18 1.58003 0.00000 0.00000 -0.00049 -0.00049 1.57954 A19 2.22248 0.00000 0.00000 -0.00021 -0.00021 2.22228 A20 1.98656 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A21 2.14099 0.00000 0.00000 -0.00007 -0.00007 2.14092 A22 1.43548 0.00000 0.00000 0.00020 0.00020 1.43568 A23 1.49262 0.00000 0.00000 0.00035 0.00035 1.49297 A24 1.52008 0.00000 0.00000 -0.00027 -0.00027 1.51981 A25 0.76082 0.00000 0.00000 -0.00004 -0.00004 0.76077 A26 1.77740 0.00000 0.00000 0.00022 0.00022 1.77762 A27 0.76075 0.00000 0.00000 0.00003 0.00003 0.76077 A28 2.22205 0.00000 0.00000 0.00023 0.00023 2.22228 A29 1.51951 0.00000 0.00000 0.00030 0.00030 1.51981 A30 1.43568 0.00000 0.00000 0.00001 0.00001 1.43568 A31 1.57914 0.00000 0.00000 0.00040 0.00040 1.57954 A32 1.49307 0.00001 0.00000 -0.00009 -0.00009 1.49297 A33 2.14073 -0.00001 0.00000 0.00018 0.00018 2.14092 A34 2.07722 0.00000 0.00000 -0.00015 -0.00015 2.07708 A35 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A36 1.98652 0.00001 0.00000 -0.00001 -0.00001 1.98651 A37 2.06278 0.00001 0.00000 0.00004 0.00004 2.06283 A38 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A39 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A40 1.77790 -0.00001 0.00000 -0.00028 -0.00028 1.77762 A41 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A42 1.58014 -0.00001 0.00000 -0.00061 -0.00061 1.57954 A43 2.14088 0.00001 0.00000 0.00004 0.00004 2.14092 A44 1.49264 0.00000 0.00000 0.00034 0.00034 1.49297 A45 2.22257 0.00000 0.00000 -0.00029 -0.00029 2.22228 A46 1.43540 0.00000 0.00000 0.00029 0.00029 1.43568 A47 1.52007 0.00001 0.00000 -0.00027 -0.00027 1.51981 A48 2.07460 0.00001 0.00000 0.00015 0.00015 2.07474 A49 2.07703 -0.00001 0.00000 0.00005 0.00005 2.07707 A50 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 D1 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D2 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D3 -2.87144 0.00000 0.00000 0.00040 0.00040 -2.87104 D4 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D5 1.59195 0.00001 0.00000 0.00030 0.00030 1.59224 D6 -1.19514 0.00001 0.00000 0.00026 0.00026 -1.19487 D7 1.61163 0.00001 0.00000 0.00068 0.00068 1.61230 D8 -1.17546 0.00001 0.00000 0.00064 0.00064 -1.17482 D9 1.17092 0.00001 0.00000 0.00016 0.00016 1.17108 D10 -1.61617 0.00000 0.00000 0.00013 0.00013 -1.61604 D11 0.96016 0.00000 0.00000 -0.00066 -0.00066 0.95950 D12 -0.62561 0.00000 0.00000 0.00058 0.00058 -0.62503 D13 3.10237 0.00001 0.00000 0.00032 0.00032 3.10268 D14 1.19452 0.00001 0.00000 0.00036 0.00036 1.19487 D15 1.61585 0.00001 0.00000 0.00019 0.00019 1.61604 D16 1.17400 0.00001 0.00000 0.00082 0.00082 1.17482 D17 2.87050 0.00000 0.00000 0.00054 0.00054 2.87104 D18 0.31529 0.00001 0.00000 0.00027 0.00027 0.31556 D19 -1.59255 0.00000 0.00000 0.00031 0.00031 -1.59224 D20 -1.17122 0.00001 0.00000 0.00014 0.00014 -1.17108 D21 -1.61307 0.00001 0.00000 0.00077 0.00077 -1.61230 D22 -0.95863 -0.00001 0.00000 -0.00087 -0.00087 -0.95950 D23 1.59213 0.00000 0.00000 0.00011 0.00011 1.59224 D24 -1.19508 0.00001 0.00000 0.00021 0.00021 -1.19487 D25 1.61193 0.00000 0.00000 0.00037 0.00037 1.61230 D26 -1.17528 0.00000 0.00000 0.00047 0.00047 -1.17482 D27 1.17110 0.00001 0.00000 -0.00002 -0.00002 1.17108 D28 -1.61612 0.00001 0.00000 0.00008 0.00008 -1.61604 D29 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D30 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D31 -2.87146 0.00000 0.00000 0.00042 0.00042 -2.87104 D32 0.62451 0.00000 0.00000 0.00052 0.00052 0.62503 D33 1.19452 0.00000 0.00000 0.00036 0.00036 1.19487 D34 1.61583 0.00001 0.00000 0.00021 0.00021 1.61604 D35 1.17395 0.00001 0.00000 0.00087 0.00087 1.17482 D36 -0.62555 0.00000 0.00000 0.00052 0.00052 -0.62503 D37 3.10243 0.00001 0.00000 0.00025 0.00025 3.10268 D38 -1.59269 0.00000 0.00000 0.00045 0.00045 -1.59224 D39 -1.17138 0.00001 0.00000 0.00030 0.00030 -1.17108 D40 -1.61326 0.00001 0.00000 0.00096 0.00096 -1.61230 D41 2.87042 0.00000 0.00000 0.00061 0.00061 2.87103 D42 0.31522 0.00001 0.00000 0.00034 0.00034 0.31556 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.989106D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R15 R(6,16) 2.457 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R17 R(8,14) 2.457 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R22 R(10,14) 1.3893 -DE/DX = 0.0001 ! ! 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) 119.004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8382 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.315 -DE/DX = 0.0 ! ! A5 A(2,1,12) 90.4756 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8233 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.062 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.544 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2685 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6648 -DE/DX = 0.0 ! ! A11 A(11,1,12) 43.5869 -DE/DX = 0.0 ! ! A12 A(1,2,5) 118.1868 -DE/DX = 0.0 ! ! A13 A(1,2,6) 120.5059 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(2,6,7) 118.8684 -DE/DX = 0.0 ! ! A16 A(2,6,8) 119.0021 -DE/DX = 0.0 ! ! A17 A(2,6,14) 101.8612 -DE/DX = 0.0 ! ! A18 A(2,6,15) 90.5288 -DE/DX = 0.0 ! ! A19 A(2,6,16) 127.3389 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A21 A(7,6,15) 122.6697 -DE/DX = 0.0 ! ! A22 A(7,6,16) 82.2471 -DE/DX = 0.0 ! ! A23 A(8,6,15) 85.5209 -DE/DX = 0.0 ! ! A24 A(8,6,16) 87.0942 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.5915 -DE/DX = 0.0 ! ! A26 A(1,9,10) 101.8376 -DE/DX = 0.0 ! ! A27 A(3,9,4) 43.5875 -DE/DX = 0.0 ! ! A28 A(3,9,10) 127.3141 -DE/DX = 0.0 ! ! A29 A(3,9,11) 87.0613 -DE/DX = 0.0 ! ! A30 A(3,9,12) 82.2582 -DE/DX = 0.0 ! ! A31 A(4,9,10) 90.4781 -DE/DX = 0.0 ! ! A32 A(4,9,11) 85.5463 -DE/DX = 0.0 ! ! A33 A(4,9,12) 122.6551 -DE/DX = 0.0 ! ! A34 A(10,9,11) 119.0161 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8824 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8194 -DE/DX = 0.0 ! ! A37 A(9,10,13) 118.1888 -DE/DX = 0.0 ! ! A38 A(9,10,14) 120.5067 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A40 A(6,14,10) 101.8664 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.5903 -DE/DX = 0.0 ! ! A42 A(7,14,10) 90.5356 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6633 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.5218 -DE/DX = 0.0 ! ! A45 A(8,14,10) 127.3437 -DE/DX = 0.0 ! ! A46 A(8,14,15) 82.2422 -DE/DX = 0.0 ! ! A47 A(8,14,16) 87.0938 -DE/DX = 0.0 ! ! A48 A(10,14,15) 118.8655 -DE/DX = 0.0 ! ! A49 A(10,14,16) 119.005 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8211 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0794 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7677 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.5212 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.7906 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.2118 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4765 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 92.3394 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -67.3489 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 67.0886 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -92.5997 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 55.0132 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -35.8451 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 177.7525 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 68.4408 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 92.5813 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) 67.2652 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 164.4674 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 18.065 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) -91.2467 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) -67.1062 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) -92.4222 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.9252 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 91.2224 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -68.4733 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 92.3568 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -67.3389 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 67.099 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -92.5967 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -18.0726 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -177.7683 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -164.5223 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 35.782 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) 68.4407 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) 92.5804 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) 67.2625 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) -35.8416 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) 177.7563 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) -91.2547 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) -67.115 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) -92.4329 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 164.463 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 18.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 H 1.075990 2.130072 0.000000 4 H 1.074266 2.127388 1.801549 0.000000 5 H 2.121151 1.075849 2.437257 3.056432 0.000000 6 C 2.412381 1.389313 3.378450 2.705703 2.121284 7 H 2.705672 2.127255 3.756715 2.556292 3.056296 8 H 3.378413 2.130141 4.251420 3.756829 2.437360 9 C 2.020695 2.676730 2.457262 2.392469 3.199203 10 C 2.676698 2.879034 3.479434 2.776543 3.573865 11 H 2.457247 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545764 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676901 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165716 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043379 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146777 3.448724 4.036360 0.000000 10 C 2.676967 2.777609 3.479674 1.389178 0.000000 11 H 4.036776 4.165988 5.000105 1.075985 2.130169 12 H 3.447560 4.023065 4.164135 1.074218 2.127286 13 H 3.200022 2.922878 4.043505 2.121144 1.075850 14 C 2.020333 2.392258 2.457008 2.412329 1.389274 15 H 2.392194 3.106574 2.545252 2.705579 2.127208 16 H 2.457004 2.545330 2.631839 3.378389 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056356 0.000000 14 C 3.378475 2.705553 2.121245 0.000000 15 H 3.756649 2.556086 3.056255 1.074240 0.000000 16 H 4.251512 3.756695 2.437357 1.075996 1.801509 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 -0.976685 -1.206409 0.257141 2 6 0 -1.412486 -0.000593 -0.277638 3 1 0 -1.300128 -2.126206 -0.197957 4 1 0 -0.822059 -1.277983 1.317809 5 1 0 -1.804258 -0.001099 -1.279619 6 6 0 -0.977487 1.205972 0.256375 7 1 0 -0.823858 1.278308 1.317086 8 1 0 -1.301384 2.125214 -0.199511 9 6 0 0.977479 -1.205802 -0.257107 10 6 0 1.412496 0.000283 0.277622 11 1 0 1.301435 -2.125491 0.197829 12 1 0 0.822744 -1.277393 -1.317709 13 1 0 1.804431 0.000067 1.279540 14 6 0 0.976700 1.206527 -0.256362 15 1 0 0.822935 1.278693 -1.317088 16 1 0 1.300042 2.126020 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0336175 2.4715958 1|1|UNPC-CHWS-271|FTS|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.976683,1.206411,0.257141|C,1.412486,0.000595,-0.277638|H,1.300 124,2.126208,-0.197957|H,0.822057,1.277984,1.317809|H,1.804258,0.00110 2,-1.279619|C,0.977489,-1.20597,0.256375|H,0.82386,-1.278307,1.317086| H,1.301388,-2.125212,-0.199511|C,-0.977481,1.2058,-0.257107|C,-1.41249 6,-0.000286,0.277622|H,-1.301439,2.125489,0.197829|H,-0.822746,1.27739 1,-1.317709|H,-1.804431,-0.00007,1.27954|C,-0.976698,-1.206529,-0.2563 62|H,-0.822933,-1.278695,-1.317088|H,-1.300038,-2.126022,0.199435||Ver sion=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=4.267e-009|RMSF=2 .142e-005|Dipole=-0.0000196,0.0003224,-0.0000108|Polar=0.,0.,0.,0.,0., 0.|Quadrupole=-4.0226418,2.470226,1.5524159,-0.0021448,-1.5058114,-0.0 006324|PG=C01 [X(C6H10)]||@ KNOWLEDGE IS CHIMERA - FOR BEYOND IT LIES OTHER KNOWLEDGE, AND THE INCOMPLETENESS OF WHAT IS KNOWN RENDERS THE KNOWING FALSE. -- THE THOMAS COVENANT CHRONICLES Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 15:28:15 2013. 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; Structure from the checkpoint file: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1stOpt3.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.976683,1.206411,0.257141 C,0,1.412486,0.000595,-0.277638 H,0,1.300124,2.126208,-0.197957 H,0,0.822057,1.277984,1.317809 H,0,1.804258,0.001102,-1.279619 C,0,0.977489,-1.20597,0.256375 H,0,0.82386,-1.278307,1.317086 H,0,1.301388,-2.125212,-0.199511 C,0,-0.977481,1.2058,-0.257107 C,0,-1.412496,-0.000286,0.277622 H,0,-1.301439,2.125489,0.197829 H,0,-0.822746,1.277391,-1.317709 H,0,-1.804431,-0.00007,1.27954 C,0,-0.976698,-1.206529,-0.256362 H,0,-0.822933,-1.278695,-1.317088 H,0,-1.300038,-2.126022,0.199435 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4572 calculate D2E/DX2 analytically ! ! R6 R(1,12) 2.3923 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0758 calculate D2E/DX2 analytically ! ! R8 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.4573 calculate D2E/DX2 analytically ! ! R10 R(4,9) 2.3925 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R13 R(6,14) 2.0203 calculate D2E/DX2 analytically ! ! R14 R(6,15) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(6,16) 2.457 calculate D2E/DX2 analytically ! ! R16 R(7,14) 2.3923 calculate D2E/DX2 analytically ! ! R17 R(8,14) 2.457 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R20 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R21 R(10,13) 1.0758 calculate D2E/DX2 analytically ! ! R22 R(10,14) 1.3893 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) 119.004 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8856 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8382 calculate D2E/DX2 analytically ! ! A4 A(2,1,11) 127.315 calculate D2E/DX2 analytically ! ! A5 A(2,1,12) 90.4756 calculate D2E/DX2 analytically ! ! A6 A(3,1,4) 113.8233 calculate D2E/DX2 analytically ! ! A7 A(3,1,11) 87.062 calculate D2E/DX2 analytically ! ! A8 A(3,1,12) 85.544 calculate D2E/DX2 analytically ! ! A9 A(4,1,11) 82.2685 calculate D2E/DX2 analytically ! ! A10 A(4,1,12) 122.6648 calculate D2E/DX2 analytically ! ! A11 A(11,1,12) 43.5869 calculate D2E/DX2 analytically ! ! A12 A(1,2,5) 118.1868 calculate D2E/DX2 analytically ! ! A13 A(1,2,6) 120.5059 calculate D2E/DX2 analytically ! ! A14 A(5,2,6) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(2,6,7) 118.8684 calculate D2E/DX2 analytically ! ! A16 A(2,6,8) 119.0021 calculate D2E/DX2 analytically ! ! A17 A(2,6,14) 101.8612 calculate D2E/DX2 analytically ! ! A18 A(2,6,15) 90.5288 calculate D2E/DX2 analytically ! ! A19 A(2,6,16) 127.3389 calculate D2E/DX2 analytically ! ! A20 A(7,6,8) 113.8213 calculate D2E/DX2 analytically ! ! A21 A(7,6,15) 122.6697 calculate D2E/DX2 analytically ! ! A22 A(7,6,16) 82.2471 calculate D2E/DX2 analytically ! ! A23 A(8,6,15) 85.5209 calculate D2E/DX2 analytically ! ! A24 A(8,6,16) 87.0942 calculate D2E/DX2 analytically ! ! A25 A(15,6,16) 43.5915 calculate D2E/DX2 analytically ! ! A26 A(1,9,10) 101.8376 calculate D2E/DX2 analytically ! ! A27 A(3,9,4) 43.5875 calculate D2E/DX2 analytically ! ! A28 A(3,9,10) 127.3141 calculate D2E/DX2 analytically ! ! A29 A(3,9,11) 87.0613 calculate D2E/DX2 analytically ! ! A30 A(3,9,12) 82.2582 calculate D2E/DX2 analytically ! ! A31 A(4,9,10) 90.4781 calculate D2E/DX2 analytically ! ! A32 A(4,9,11) 85.5463 calculate D2E/DX2 analytically ! ! A33 A(4,9,12) 122.6551 calculate D2E/DX2 analytically ! ! A34 A(10,9,11) 119.0161 calculate D2E/DX2 analytically ! ! A35 A(10,9,12) 118.8824 calculate D2E/DX2 analytically ! ! A36 A(11,9,12) 113.8194 calculate D2E/DX2 analytically ! ! A37 A(9,10,13) 118.1888 calculate D2E/DX2 analytically ! ! A38 A(9,10,14) 120.5067 calculate D2E/DX2 analytically ! ! A39 A(13,10,14) 118.1902 calculate D2E/DX2 analytically ! ! A40 A(6,14,10) 101.8664 calculate D2E/DX2 analytically ! ! A41 A(7,14,8) 43.5903 calculate D2E/DX2 analytically ! ! A42 A(7,14,10) 90.5356 calculate D2E/DX2 analytically ! ! A43 A(7,14,15) 122.6633 calculate D2E/DX2 analytically ! ! A44 A(7,14,16) 85.5218 calculate D2E/DX2 analytically ! ! A45 A(8,14,10) 127.3437 calculate D2E/DX2 analytically ! ! A46 A(8,14,15) 82.2422 calculate D2E/DX2 analytically ! ! A47 A(8,14,16) 87.0938 calculate D2E/DX2 analytically ! ! A48 A(10,14,15) 118.8655 calculate D2E/DX2 analytically ! ! A49 A(10,14,16) 119.005 calculate D2E/DX2 analytically ! ! A50 A(15,14,16) 113.8211 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -18.0794 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -177.7677 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -164.5212 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 35.7906 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 91.2118 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) -68.4765 calculate D2E/DX2 analytically ! ! D7 D(11,1,2,5) 92.3394 calculate D2E/DX2 analytically ! ! D8 D(11,1,2,6) -67.3489 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) 67.0886 calculate D2E/DX2 analytically ! ! D10 D(12,1,2,6) -92.5997 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,10) 55.0132 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,7) -35.8451 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,8) 177.7525 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,14) 68.4408 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) 92.5813 calculate D2E/DX2 analytically ! ! D16 D(1,2,6,16) 67.2652 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,7) 164.4674 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,8) 18.065 calculate D2E/DX2 analytically ! ! D19 D(5,2,6,14) -91.2467 calculate D2E/DX2 analytically ! ! D20 D(5,2,6,15) -67.1062 calculate D2E/DX2 analytically ! ! D21 D(5,2,6,16) -92.4222 calculate D2E/DX2 analytically ! ! D22 D(2,6,14,10) -54.9252 calculate D2E/DX2 analytically ! ! D23 D(1,9,10,13) 91.2224 calculate D2E/DX2 analytically ! ! D24 D(1,9,10,14) -68.4733 calculate D2E/DX2 analytically ! ! D25 D(3,9,10,13) 92.3568 calculate D2E/DX2 analytically ! ! D26 D(3,9,10,14) -67.3389 calculate D2E/DX2 analytically ! ! D27 D(4,9,10,13) 67.099 calculate D2E/DX2 analytically ! ! D28 D(4,9,10,14) -92.5967 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -18.0726 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -177.7683 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,13) -164.5223 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,14) 35.782 calculate D2E/DX2 analytically ! ! D33 D(9,10,14,6) 68.4407 calculate D2E/DX2 analytically ! ! D34 D(9,10,14,7) 92.5804 calculate D2E/DX2 analytically ! ! D35 D(9,10,14,8) 67.2625 calculate D2E/DX2 analytically ! ! D36 D(9,10,14,15) -35.8416 calculate D2E/DX2 analytically ! ! D37 D(9,10,14,16) 177.7563 calculate D2E/DX2 analytically ! ! D38 D(13,10,14,6) -91.2547 calculate D2E/DX2 analytically ! ! D39 D(13,10,14,7) -67.115 calculate D2E/DX2 analytically ! ! D40 D(13,10,14,8) -92.4329 calculate D2E/DX2 analytically ! ! D41 D(13,10,14,15) 164.463 calculate D2E/DX2 analytically ! ! D42 D(13,10,14,16) 18.0608 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 0.976683 1.206411 0.257141 2 6 0 1.412486 0.000595 -0.277638 3 1 0 1.300124 2.126208 -0.197957 4 1 0 0.822057 1.277984 1.317809 5 1 0 1.804258 0.001102 -1.279619 6 6 0 0.977489 -1.205970 0.256375 7 1 0 0.823860 -1.278307 1.317086 8 1 0 1.301388 -2.125212 -0.199511 9 6 0 -0.977481 1.205800 -0.257107 10 6 0 -1.412496 -0.000286 0.277622 11 1 0 -1.301439 2.125489 0.197829 12 1 0 -0.822746 1.277391 -1.317709 13 1 0 -1.804431 -0.000070 1.279540 14 6 0 -0.976698 -1.206529 -0.256362 15 1 0 -0.822933 -1.278695 -1.317088 16 1 0 -1.300038 -2.126022 0.199435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 H 1.075990 2.130072 0.000000 4 H 1.074266 2.127388 1.801549 0.000000 5 H 2.121151 1.075849 2.437257 3.056432 0.000000 6 C 2.412381 1.389313 3.378450 2.705703 2.121284 7 H 2.705672 2.127255 3.756715 2.556292 3.056296 8 H 3.378413 2.130141 4.251420 3.756829 2.437360 9 C 2.020695 2.676730 2.457262 2.392469 3.199203 10 C 2.676698 2.879034 3.479434 2.776543 3.573865 11 H 2.457247 3.479459 2.631497 2.545949 4.042428 12 H 2.392308 2.776368 2.545764 3.106659 2.920876 13 H 3.199295 3.573984 4.042563 2.921186 4.424018 14 C 3.146691 2.676901 4.036640 3.447657 3.199866 15 H 3.448560 2.777434 4.165716 4.023094 2.922570 16 H 4.036322 3.479639 5.000022 4.164289 4.043379 6 7 8 9 10 6 C 0.000000 7 H 1.074217 0.000000 8 H 1.075987 1.801485 0.000000 9 C 3.146777 3.448724 4.036360 0.000000 10 C 2.676967 2.777609 3.479674 1.389178 0.000000 11 H 4.036776 4.165988 5.000105 1.075985 2.130169 12 H 3.447560 4.023065 4.164135 1.074218 2.127286 13 H 3.200022 2.922878 4.043505 2.121144 1.075850 14 C 2.020333 2.392258 2.457008 2.412329 1.389274 15 H 2.392194 3.106574 2.545252 2.705579 2.127208 16 H 2.457004 2.545330 2.631839 3.378389 2.130144 11 12 13 14 15 11 H 0.000000 12 H 1.801464 0.000000 13 H 2.437437 3.056356 0.000000 14 C 3.378475 2.705553 2.121245 0.000000 15 H 3.756649 2.556086 3.056255 1.074240 0.000000 16 H 4.251512 3.756695 2.437357 1.075996 1.801509 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 -0.976685 -1.206409 0.257141 2 6 0 -1.412486 -0.000593 -0.277638 3 1 0 -1.300128 -2.126206 -0.197957 4 1 0 -0.822059 -1.277983 1.317809 5 1 0 -1.804258 -0.001099 -1.279619 6 6 0 -0.977487 1.205972 0.256375 7 1 0 -0.823858 1.278308 1.317086 8 1 0 -1.301384 2.125214 -0.199511 9 6 0 0.977479 -1.205802 -0.257107 10 6 0 1.412496 0.000283 0.277622 11 1 0 1.301435 -2.125491 0.197829 12 1 0 0.822744 -1.277393 -1.317709 13 1 0 1.804431 0.000067 1.279540 14 6 0 0.976700 1.206527 -0.256362 15 1 0 0.822935 1.278693 -1.317088 16 1 0 1.300042 2.126020 0.199435 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907149 4.0336175 2.4715958 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 231.7592629982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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: \\ic.ac.uk\homes\mf2310\3rdYearCompLab\chair_ts_1stOpt3.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=4687320. SCF Done: E(RHF) = -231.619322438 A.U. after 1 cycles Convg = 0.1028D-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 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=4652463. 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 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.77D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 9.89D-10 9.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.43D-10 2.93D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.53D-12 5.31D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-14 8.03D-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=4652799. 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= 6.98D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.58D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 297 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 -11.16999 -11.16991 -11.16970 -11.15034 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03226 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57224 -0.52887 -0.50792 -0.50754 -0.50299 Alpha occ. eigenvalues -- -0.47899 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14416 0.20675 0.28001 0.28798 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33097 0.34110 0.37755 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38823 0.41869 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57311 0.57358 0.88002 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93600 0.97945 0.98264 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14692 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48851 1.61268 1.62742 1.67687 Alpha virt. eigenvalues -- 1.77723 1.95837 2.00057 2.28246 2.30805 Alpha virt. eigenvalues -- 2.75408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373147 0.438568 0.387643 0.397084 -0.042391 -0.112839 2 C 0.438568 5.303737 -0.044497 -0.049715 0.407695 0.438330 3 H 0.387643 -0.044497 0.471751 -0.024072 -0.002379 0.003386 4 H 0.397084 -0.049715 -0.024072 0.474364 0.002274 0.000557 5 H -0.042391 0.407695 -0.002379 0.002274 0.468741 -0.042374 6 C -0.112839 0.438330 0.003386 0.000557 -0.042374 5.373087 7 H 0.000554 -0.049734 -0.000042 0.001854 0.002274 0.397076 8 H 0.003386 -0.044487 -0.000062 -0.000042 -0.002379 0.387641 9 C 0.093166 -0.055804 -0.010541 -0.020987 0.000214 -0.018452 10 C -0.055807 -0.052655 0.001083 -0.006392 0.000010 -0.055783 11 H -0.010539 0.001083 -0.000292 -0.000562 -0.000016 0.000187 12 H -0.020995 -0.006395 -0.000562 0.000959 0.000399 0.000461 13 H 0.000213 0.000010 -0.000016 0.000398 0.000004 0.000220 14 C -0.018456 -0.055795 0.000187 0.000461 0.000220 0.093484 15 H 0.000460 -0.006380 -0.000011 -0.000005 0.000397 -0.021008 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010563 7 8 9 10 11 12 1 C 0.000554 0.003386 0.093166 -0.055807 -0.010539 -0.020995 2 C -0.049734 -0.044487 -0.055804 -0.052655 0.001083 -0.006395 3 H -0.000042 -0.000062 -0.010541 0.001083 -0.000292 -0.000562 4 H 0.001854 -0.000042 -0.020987 -0.006392 -0.000562 0.000959 5 H 0.002274 -0.002379 0.000214 0.000010 -0.000016 0.000399 6 C 0.397076 0.387641 -0.018452 -0.055783 0.000187 0.000461 7 H 0.474393 -0.024074 0.000460 -0.006375 -0.000011 -0.000005 8 H -0.024074 0.471789 0.000187 0.001084 0.000000 -0.000011 9 C 0.000460 0.000187 5.373113 0.438572 0.387647 0.397092 10 C -0.006375 0.001084 0.438572 5.303740 -0.044478 -0.049730 11 H -0.000011 0.000000 0.387647 -0.044478 0.471724 -0.024076 12 H -0.000005 -0.000011 0.397092 -0.049730 -0.024076 0.474371 13 H 0.000396 -0.000016 -0.042385 0.407692 -0.002377 0.002274 14 C -0.021001 -0.010563 -0.112845 0.438327 0.003384 0.000558 15 H 0.000959 -0.000564 0.000555 -0.049747 -0.000042 0.001855 16 H -0.000564 -0.000292 0.003386 -0.044485 -0.000062 -0.000042 13 14 15 16 1 C 0.000213 -0.018456 0.000460 0.000187 2 C 0.000010 -0.055795 -0.006380 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000220 0.000397 -0.000016 6 C 0.000220 0.093484 -0.021008 -0.010563 7 H 0.000396 -0.021001 0.000959 -0.000564 8 H -0.000016 -0.010563 -0.000564 -0.000292 9 C -0.042385 -0.112845 0.000555 0.003386 10 C 0.407692 0.438327 -0.049747 -0.044485 11 H -0.002377 0.003384 -0.000042 -0.000062 12 H 0.002274 0.000558 0.001855 -0.000042 13 H 0.468733 -0.042373 0.002275 -0.002380 14 C -0.042373 5.373092 0.397083 0.387647 15 H 0.002275 0.397083 0.474413 -0.024073 16 H -0.002380 0.387647 -0.024073 0.471778 Mulliken atomic charges: 1 1 C -0.433382 2 C -0.225044 3 H 0.218423 4 H 0.223834 5 H 0.207328 6 C -0.433409 7 H 0.223840 8 H 0.218403 9 C -0.433378 10 C -0.225053 11 H 0.218431 12 H 0.223847 13 H 0.207333 14 C -0.433409 15 H 0.223833 16 H 0.218405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008875 2 C -0.017716 6 C 0.008834 9 C 0.008900 10 C -0.017720 14 C 0.008828 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084188 2 C -0.212448 3 H 0.018049 4 H -0.009701 5 H 0.027438 6 C 0.084238 7 H -0.009724 8 H 0.017960 9 C 0.084167 10 C -0.212424 11 H 0.018073 12 H -0.009701 13 H 0.027434 14 C 0.084220 15 H -0.009737 16 H 0.017969 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092536 2 C -0.185010 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092474 7 H 0.000000 8 H 0.000000 9 C 0.092538 10 C -0.184990 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092452 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8933 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3749 YY= -35.6418 ZZ= -36.8763 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3225 ZZ= 2.0881 XY= -0.0029 XZ= 2.0254 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0018 YYY= -0.0071 ZZZ= 0.0002 XYY= 0.0004 XXY= -0.0009 XXZ= 0.0007 XZZ= -0.0008 YZZ= 0.0013 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6562 YYYY= -308.2234 ZZZZ= -86.4937 XXXY= -0.0194 XXXZ= 13.2377 YYYX= -0.0076 YYYZ= 0.0048 ZZZX= 2.6532 ZZZY= 0.0010 XXYY= -111.4867 XXZZ= -73.4637 YYZZ= -68.8228 XXYZ= 0.0022 YYXZ= 4.0268 ZZXY= -0.0004 N-N= 2.317592629982D+02 E-N=-1.001859520031D+03 KE= 2.312269378338D+02 Exact polarizability: 64.159 -0.003 70.941 5.801 0.002 49.763 Approx polarizability: 63.864 -0.002 69.192 7.396 0.003 45.876 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 --- -817.8985 -3.8925 -2.0384 -1.4691 -0.0006 -0.0004 Low frequencies --- 0.0005 209.4884 395.9736 ****** 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 -- -817.8985 209.4884 395.9736 Red. masses -- 9.8847 2.2190 6.7662 Frc consts -- 3.8959 0.0574 0.6251 IR Inten -- 5.8516 1.5752 0.0000 Raman Activ -- 0.0003 0.0000 16.9224 Depolar (P) -- 0.2494 0.3193 0.3836 Depolar (U) -- 0.3992 0.4840 0.5545 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 3 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 4 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 5 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 11 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 12 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 13 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 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 -- 419.1919 421.9807 497.0352 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4530 0.2096 0.2626 IR Inten -- 0.0004 6.3593 0.0000 Raman Activ -- 17.2210 0.0016 3.8814 Depolar (P) -- 0.7500 0.7500 0.5425 Depolar (U) -- 0.8571 0.8571 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 3 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 4 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 9 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 12 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.26 -0.22 0.05 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 -- 528.0352 574.7492 876.1964 Red. masses -- 1.5775 2.6370 1.6029 Frc consts -- 0.2591 0.5132 0.7251 IR Inten -- 1.2913 0.0000 171.6514 Raman Activ -- 0.0000 36.2009 0.0031 Depolar (P) -- 0.7484 0.7495 0.7192 Depolar (U) -- 0.8561 0.8568 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12 4 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18 6 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12 9 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 11 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 12 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.32 0.00 0.17 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 0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6453 905.2603 909.6388 Red. masses -- 1.3913 1.1815 1.1447 Frc consts -- 0.6300 0.5705 0.5581 IR Inten -- 0.0540 30.1878 0.0001 Raman Activ -- 9.7516 0.0001 0.7395 Depolar (P) -- 0.7223 0.4533 0.7500 Depolar (U) -- 0.8388 0.6238 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 2 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 3 1 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.26 4 1 -0.13 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 5 1 0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 6 6 0.01 -0.03 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.30 -0.02 -0.15 0.42 0.02 -0.17 0.21 -0.11 -0.26 9 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 10 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 11 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 12 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 14 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 15 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 16 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1419 1087.2142 1097.1500 Red. masses -- 1.2973 1.9466 1.2732 Frc consts -- 0.7939 1.3556 0.9030 IR Inten -- 3.4876 0.0000 38.4269 Raman Activ -- 0.0000 36.3792 0.0000 Depolar (P) -- 0.7456 0.1282 0.3992 Depolar (U) -- 0.8542 0.2272 0.5706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 3 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.11 -0.14 0.20 4 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 5 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 8 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 9 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 10 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 11 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 12 1 -0.24 0.29 0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 13 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 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 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4343 1135.3709 1137.2775 Red. masses -- 1.0524 1.7026 1.0262 Frc consts -- 0.7605 1.2931 0.7820 IR Inten -- 0.0006 4.2872 2.7749 Raman Activ -- 3.5570 0.0000 0.0000 Depolar (P) -- 0.7500 0.6487 0.4665 Depolar (U) -- 0.8571 0.7869 0.6362 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 3 1 -0.26 0.16 -0.10 0.31 -0.26 0.09 0.24 -0.12 0.06 4 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 7 1 -0.23 -0.25 0.02 -0.05 -0.02 0.04 0.35 0.18 -0.08 8 1 0.26 0.16 0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 11 1 -0.26 -0.16 -0.10 0.32 0.27 0.10 -0.23 -0.12 -0.05 12 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 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 -0.26 0.09 0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.9295 1221.9379 1247.3281 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9731 12.5945 7.7138 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1587 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 4 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 7 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 8 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 9 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 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 -- 1267.1175 1367.9095 1391.5610 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2698 1.6090 2.1359 IR Inten -- 6.2024 2.9380 0.0000 Raman Activ -- 0.0001 0.0001 23.8778 Depolar (P) -- 0.7447 0.7265 0.2107 Depolar (U) -- 0.8536 0.8416 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 4 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 -0.40 -0.08 0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 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 -- 1411.9476 1414.4287 1575.2625 Red. masses -- 1.3653 1.9619 1.4005 Frc consts -- 1.6037 2.3126 2.0476 IR Inten -- 0.0001 1.1735 4.9118 Raman Activ -- 26.1077 0.0015 0.0000 Depolar (P) -- 0.7500 0.7267 0.1176 Depolar (U) -- 0.8571 0.8417 0.2104 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 4 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 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 -- 1605.9735 1677.7272 1679.4466 Red. masses -- 1.2439 1.4325 1.2232 Frc consts -- 1.8902 2.3757 2.0327 IR Inten -- 0.0000 0.1981 11.5158 Raman Activ -- 18.3139 0.0038 0.0024 Depolar (P) -- 0.7500 0.7484 0.7476 Depolar (U) -- 0.8571 0.8561 0.8556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.07 -0.02 -0.01 0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 3 1 -0.07 0.19 -0.29 -0.01 -0.08 0.28 0.07 -0.15 0.32 4 1 0.08 0.26 0.02 -0.11 -0.33 -0.03 -0.07 -0.33 -0.05 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 7 1 -0.08 0.26 -0.02 0.11 -0.35 0.03 -0.07 0.33 -0.05 8 1 0.07 0.19 0.29 0.01 -0.08 -0.30 0.07 0.15 0.32 9 6 0.00 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.32 -0.04 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 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 -0.32 -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 -- 1680.6971 1732.0574 3299.2176 Red. masses -- 1.2186 2.5182 1.0604 Frc consts -- 2.0282 4.4511 6.8008 IR Inten -- 0.0016 0.0000 19.0032 Raman Activ -- 18.7503 3.3337 0.0028 Depolar (P) -- 0.7470 0.7500 0.3326 Depolar (U) -- 0.8552 0.8571 0.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 2 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 4 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 0.07 -0.31 0.05 0.04 -0.32 0.06 0.04 0.01 0.25 8 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 -0.01 -0.06 -0.04 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 10 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.16 12 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 13 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 15 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.33 -0.17 34 35 36 A A A Frequencies -- 3299.7118 3304.0140 3306.0801 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.0012 0.0001 42.1563 Raman Activ -- 48.7210 148.7564 0.0013 Depolar (P) -- 0.7490 0.2698 0.7393 Depolar (U) -- 0.8565 0.4249 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.11 0.33 0.17 0.10 0.29 0.15 -0.11 -0.30 -0.16 4 1 -0.05 0.01 -0.33 -0.04 0.01 -0.22 0.05 -0.01 0.33 5 1 0.00 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 7 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 8 1 -0.11 0.32 -0.17 0.10 -0.30 0.15 0.11 -0.31 0.16 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.11 -0.32 0.17 -0.10 0.30 -0.16 0.11 -0.31 0.16 12 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 -0.06 -0.02 -0.34 13 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 -0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.05 -0.01 0.32 0.04 -0.01 0.22 0.05 -0.02 0.33 16 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 -0.11 -0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8931 3319.4804 3372.5393 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4695 IR Inten -- 26.5950 0.0005 6.2385 Raman Activ -- 0.0042 320.3402 0.0038 Depolar (P) -- 0.2449 0.1411 0.5583 Depolar (U) -- 0.3934 0.2474 0.7166 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 3 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.30 -0.14 4 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 -0.06 0.03 -0.37 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 0.06 0.03 0.36 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 13 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 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 -0.36 16 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1372 3378.5633 3383.0504 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4896 7.4997 IR Inten -- 0.0017 0.0012 43.2866 Raman Activ -- 122.5607 95.4385 0.0076 Depolar (P) -- 0.6490 0.7399 0.7393 Depolar (U) -- 0.7872 0.8505 0.8501 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 0.01 0.01 0.03 0.01 0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.12 0.35 0.17 -0.07 -0.19 -0.09 -0.09 -0.26 -0.13 4 1 0.07 -0.03 0.44 -0.04 0.02 -0.27 -0.05 0.03 -0.35 5 1 0.06 0.00 0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.03 -0.02 0.03 -0.05 0.01 -0.02 0.04 7 1 0.04 0.02 0.24 0.07 0.03 0.45 -0.06 -0.03 -0.37 8 1 0.07 -0.20 0.10 0.12 -0.34 0.16 -0.09 0.27 -0.13 9 6 0.01 -0.02 0.03 0.02 -0.03 0.05 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.07 0.20 -0.09 -0.12 0.35 -0.17 -0.09 0.27 -0.13 12 1 -0.04 -0.02 -0.23 -0.07 -0.03 -0.46 -0.06 -0.03 -0.37 13 1 -0.06 0.00 -0.15 -0.02 0.00 -0.04 -0.06 0.00 -0.16 14 6 0.02 0.03 0.05 -0.01 -0.01 -0.03 0.01 0.02 0.04 15 1 -0.07 0.03 -0.43 0.04 -0.02 0.27 -0.06 0.03 -0.36 16 1 -0.12 -0.35 -0.17 0.07 0.19 0.09 -0.09 -0.27 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 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 -- 393.12857 447.42498 730.19268 X 0.99990 -0.00018 0.01382 Y 0.00018 1.00000 0.00001 Z -0.01382 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): 4.59071 4.03362 2.47160 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.9 (Joules/Mol) 95.77244 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.41 569.72 603.12 607.14 715.12 (Kelvin) 759.72 826.93 1260.65 1261.30 1302.47 1308.77 1466.32 1564.26 1578.55 1593.35 1633.54 1636.29 1676.07 1758.09 1794.62 1823.10 1968.11 2002.14 2031.48 2035.04 2266.45 2310.63 2413.87 2416.35 2418.15 2492.04 4746.83 4747.54 4753.73 4756.71 4772.26 4775.99 4852.33 4860.38 4860.99 4867.45 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 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 0.813393D-57 -57.089700 -131.453891 Total V=0 0.129390D+14 13.111901 30.191267 Vib (Bot) 0.216925D-69 -69.663690 -160.406573 Vib (Bot) 1 0.948296D+00 -0.023056 -0.053089 Vib (Bot) 2 0.451444D+00 -0.345396 -0.795303 Vib (Bot) 3 0.419134D+00 -0.377647 -0.869564 Vib (Bot) 4 0.415477D+00 -0.381453 -0.878328 Vib (Bot) 5 0.331536D+00 -0.479469 -1.104019 Vib (Bot) 6 0.303430D+00 -0.517942 -1.192606 Vib (Bot) 7 0.266521D+00 -0.574269 -1.322302 Vib (V=0) 0.345073D+01 0.537911 1.238586 Vib (V=0) 1 0.157204D+01 0.196463 0.452373 Vib (V=0) 2 0.117365D+01 0.069538 0.160117 Vib (V=0) 3 0.115244D+01 0.061617 0.141879 Vib (V=0) 4 0.115009D+01 0.060733 0.139843 Vib (V=0) 5 0.109993D+01 0.041365 0.095247 Vib (V=0) 6 0.108487D+01 0.035377 0.081457 Vib (V=0) 7 0.106660D+01 0.028001 0.064474 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128290D+06 5.108193 11.762048 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056603 -0.000005916 0.000003829 2 6 -0.000006580 0.000023536 -0.000004633 3 1 -0.000004502 0.000006762 0.000007472 4 1 0.000003841 -0.000007901 -0.000025442 5 1 -0.000000794 -0.000001639 -0.000002810 6 6 -0.000057320 0.000004344 -0.000012905 7 1 -0.000013821 -0.000007407 0.000019716 8 1 0.000009858 -0.000006130 0.000010223 9 6 -0.000025162 0.000010712 -0.000002023 10 6 -0.000025721 0.000034715 0.000049831 11 1 -0.000006482 -0.000002867 0.000006871 12 1 -0.000004612 -0.000003803 -0.000013346 13 1 0.000004830 0.000001281 0.000005092 14 6 0.000071196 -0.000035321 -0.000026015 15 1 0.000009099 -0.000012334 -0.000003888 16 1 -0.000010433 0.000001968 -0.000011971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071196 RMS 0.000021427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055553 RMS 0.000008790 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 0.00880 Eigenvalues --- 0.01700 0.01780 0.01959 0.02027 0.02279 Eigenvalues --- 0.02621 0.02623 0.02735 0.02782 0.02945 Eigenvalues --- 0.04875 0.06919 0.07877 0.08673 0.09157 Eigenvalues --- 0.10250 0.10260 0.10642 0.10827 0.13309 Eigenvalues --- 0.13401 0.13939 0.16144 0.28885 0.29080 Eigenvalues --- 0.30898 0.31820 0.32094 0.33111 0.33928 Eigenvalues --- 0.36190 0.36772 0.38532 0.38982 0.43499 Eigenvalues --- 0.51549 0.54510 Eigenvectors required to have negative eigenvalues: R13 R4 R17 R5 R15 1 -0.35331 0.35331 -0.19885 0.19885 -0.19884 R9 D30 D2 D37 D13 1 0.19883 0.13343 0.13342 0.13336 0.13335 Angle between quadratic step and forces= 75.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043184 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00001 0.00000 0.00011 0.00011 2.62534 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R4 3.81856 0.00001 0.00000 -0.00050 -0.00050 3.81806 R5 4.64352 0.00001 0.00000 -0.00021 -0.00021 4.64331 R6 4.52081 0.00001 0.00000 -0.00011 -0.00011 4.52070 R7 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R8 2.62542 0.00002 0.00000 -0.00008 -0.00008 2.62534 R9 4.64355 0.00000 0.00000 -0.00024 -0.00024 4.64331 R10 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R11 2.02998 0.00002 0.00000 0.00004 0.00004 2.03002 R12 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R13 3.81788 -0.00002 0.00000 0.00019 0.00019 3.81806 R14 4.52059 -0.00001 0.00000 0.00011 0.00011 4.52070 R15 4.64306 0.00000 0.00000 0.00024 0.00024 4.64331 R16 4.52071 -0.00001 0.00000 -0.00001 -0.00001 4.52070 R17 4.64307 -0.00001 0.00000 0.00024 0.00024 4.64331 R18 2.62517 0.00001 0.00000 0.00017 0.00017 2.62534 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R20 2.02998 0.00001 0.00000 0.00004 0.00004 2.03002 R21 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R22 2.62535 0.00006 0.00000 -0.00001 -0.00001 2.62534 R23 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R24 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.07701 0.00001 0.00000 0.00006 0.00006 2.07708 A2 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A3 1.77741 0.00000 0.00000 0.00021 0.00021 1.77762 A4 2.22207 0.00000 0.00000 0.00021 0.00021 2.22228 A5 1.57910 0.00000 0.00000 0.00044 0.00044 1.57954 A6 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A7 1.51952 -0.00001 0.00000 0.00029 0.00029 1.51981 A8 1.49303 0.00000 0.00000 -0.00005 -0.00005 1.49297 A9 1.43586 0.00000 0.00000 -0.00017 -0.00017 1.43568 A10 2.14090 0.00000 0.00000 0.00001 0.00001 2.14092 A11 0.76074 0.00000 0.00000 0.00004 0.00004 0.76077 A12 2.06275 0.00001 0.00000 0.00008 0.00008 2.06283 A13 2.10322 0.00000 0.00000 -0.00008 -0.00008 2.10314 A14 2.06282 -0.00001 0.00000 0.00001 0.00001 2.06283 A15 2.07464 0.00001 0.00000 0.00010 0.00010 2.07474 A16 2.07698 0.00000 0.00000 0.00010 0.00010 2.07708 A17 1.77781 0.00000 0.00000 -0.00019 -0.00019 1.77762 A18 1.58003 0.00000 0.00000 -0.00049 -0.00049 1.57954 A19 2.22248 0.00000 0.00000 -0.00021 -0.00021 2.22228 A20 1.98656 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A21 2.14099 0.00000 0.00000 -0.00007 -0.00007 2.14092 A22 1.43548 0.00000 0.00000 0.00020 0.00020 1.43569 A23 1.49262 0.00000 0.00000 0.00035 0.00035 1.49297 A24 1.52008 0.00000 0.00000 -0.00027 -0.00027 1.51981 A25 0.76082 0.00000 0.00000 -0.00004 -0.00004 0.76077 A26 1.77740 0.00000 0.00000 0.00022 0.00022 1.77762 A27 0.76075 0.00000 0.00000 0.00003 0.00003 0.76077 A28 2.22205 0.00000 0.00000 0.00023 0.00023 2.22228 A29 1.51951 0.00000 0.00000 0.00030 0.00030 1.51981 A30 1.43568 0.00000 0.00000 0.00001 0.00001 1.43568 A31 1.57914 0.00000 0.00000 0.00040 0.00040 1.57954 A32 1.49307 0.00001 0.00000 -0.00009 -0.00009 1.49297 A33 2.14073 -0.00001 0.00000 0.00018 0.00018 2.14092 A34 2.07722 0.00000 0.00000 -0.00015 -0.00015 2.07708 A35 2.07489 0.00000 0.00000 -0.00014 -0.00014 2.07474 A36 1.98652 0.00001 0.00000 -0.00001 -0.00001 1.98651 A37 2.06278 0.00001 0.00000 0.00004 0.00004 2.06283 A38 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A39 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A40 1.77790 -0.00001 0.00000 -0.00028 -0.00028 1.77762 A41 0.76079 0.00000 0.00000 -0.00002 -0.00002 0.76077 A42 1.58014 -0.00001 0.00000 -0.00061 -0.00061 1.57954 A43 2.14088 0.00001 0.00000 0.00004 0.00004 2.14092 A44 1.49264 0.00000 0.00000 0.00034 0.00034 1.49297 A45 2.22257 0.00000 0.00000 -0.00029 -0.00029 2.22228 A46 1.43540 0.00000 0.00000 0.00029 0.00029 1.43569 A47 1.52007 0.00001 0.00000 -0.00027 -0.00027 1.51981 A48 2.07460 0.00001 0.00000 0.00015 0.00015 2.07474 A49 2.07703 -0.00001 0.00000 0.00005 0.00005 2.07708 A50 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 D1 -0.31555 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D2 -3.10263 0.00000 0.00000 -0.00005 -0.00005 -3.10268 D3 -2.87144 0.00000 0.00000 0.00040 0.00040 -2.87103 D4 0.62466 0.00000 0.00000 0.00037 0.00037 0.62503 D5 1.59195 0.00001 0.00000 0.00030 0.00030 1.59224 D6 -1.19514 0.00001 0.00000 0.00027 0.00027 -1.19487 D7 1.61163 0.00001 0.00000 0.00068 0.00068 1.61230 D8 -1.17546 0.00001 0.00000 0.00064 0.00064 -1.17482 D9 1.17092 0.00001 0.00000 0.00016 0.00016 1.17108 D10 -1.61617 0.00000 0.00000 0.00013 0.00013 -1.61604 D11 0.96016 0.00000 0.00000 -0.00066 -0.00066 0.95950 D12 -0.62561 0.00000 0.00000 0.00058 0.00058 -0.62503 D13 3.10237 0.00001 0.00000 0.00032 0.00032 3.10268 D14 1.19452 0.00001 0.00000 0.00036 0.00036 1.19488 D15 1.61585 0.00001 0.00000 0.00019 0.00019 1.61604 D16 1.17400 0.00001 0.00000 0.00082 0.00082 1.17482 D17 2.87050 0.00000 0.00000 0.00054 0.00054 2.87104 D18 0.31529 0.00001 0.00000 0.00027 0.00027 0.31556 D19 -1.59255 0.00000 0.00000 0.00031 0.00031 -1.59224 D20 -1.17122 0.00001 0.00000 0.00014 0.00014 -1.17108 D21 -1.61307 0.00001 0.00000 0.00077 0.00077 -1.61230 D22 -0.95863 -0.00001 0.00000 -0.00087 -0.00087 -0.95950 D23 1.59213 0.00000 0.00000 0.00011 0.00011 1.59224 D24 -1.19508 0.00001 0.00000 0.00021 0.00021 -1.19487 D25 1.61193 0.00000 0.00000 0.00037 0.00037 1.61230 D26 -1.17528 0.00000 0.00000 0.00047 0.00047 -1.17482 D27 1.17110 0.00001 0.00000 -0.00002 -0.00002 1.17108 D28 -1.61612 0.00001 0.00000 0.00008 0.00008 -1.61604 D29 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D30 -3.10264 0.00000 0.00000 -0.00004 -0.00004 -3.10268 D31 -2.87146 0.00000 0.00000 0.00042 0.00042 -2.87103 D32 0.62451 0.00000 0.00000 0.00052 0.00052 0.62503 D33 1.19452 0.00000 0.00000 0.00036 0.00036 1.19488 D34 1.61583 0.00001 0.00000 0.00021 0.00021 1.61604 D35 1.17395 0.00001 0.00000 0.00087 0.00087 1.17482 D36 -0.62555 0.00000 0.00000 0.00052 0.00052 -0.62503 D37 3.10243 0.00001 0.00000 0.00025 0.00025 3.10268 D38 -1.59269 0.00000 0.00000 0.00045 0.00045 -1.59224 D39 -1.17138 0.00001 0.00000 0.00030 0.00030 -1.17108 D40 -1.61326 0.00001 0.00000 0.00096 0.00096 -1.61230 D41 2.87042 0.00000 0.00000 0.00061 0.00061 2.87104 D42 0.31522 0.00001 0.00000 0.00034 0.00034 0.31556 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001750 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-3.989934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,9) 2.0207 -DE/DX = 0.0 ! ! R5 R(1,11) 2.4572 -DE/DX = 0.0 ! ! R6 R(1,12) 2.3923 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0758 -DE/DX = 0.0 ! ! R8 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(3,9) 2.4573 -DE/DX = 0.0 ! ! R10 R(4,9) 2.3925 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,8) 1.076 -DE/DX = 0.0 ! ! R13 R(6,14) 2.0203 -DE/DX = 0.0 ! ! R14 R(6,15) 2.3922 -DE/DX = 0.0 ! ! R15 R(6,16) 2.457 -DE/DX = 0.0 ! ! R16 R(7,14) 2.3923 -DE/DX = 0.0 ! ! R17 R(8,14) 2.457 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R19 R(9,11) 1.076 -DE/DX = 0.0 ! ! R20 R(9,12) 1.0742 -DE/DX = 0.0 ! ! R21 R(10,13) 1.0758 -DE/DX = 0.0 ! ! R22 R(10,14) 1.3893 -DE/DX = 0.0001 ! ! 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) 119.004 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8856 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.8382 -DE/DX = 0.0 ! ! A4 A(2,1,11) 127.315 -DE/DX = 0.0 ! ! A5 A(2,1,12) 90.4756 -DE/DX = 0.0 ! ! A6 A(3,1,4) 113.8233 -DE/DX = 0.0 ! ! A7 A(3,1,11) 87.062 -DE/DX = 0.0 ! ! A8 A(3,1,12) 85.544 -DE/DX = 0.0 ! ! A9 A(4,1,11) 82.2685 -DE/DX = 0.0 ! ! A10 A(4,1,12) 122.6648 -DE/DX = 0.0 ! ! A11 A(11,1,12) 43.5869 -DE/DX = 0.0 ! ! A12 A(1,2,5) 118.1868 -DE/DX = 0.0 ! ! A13 A(1,2,6) 120.5059 -DE/DX = 0.0 ! ! A14 A(5,2,6) 118.1906 -DE/DX = 0.0 ! ! A15 A(2,6,7) 118.8684 -DE/DX = 0.0 ! ! A16 A(2,6,8) 119.0021 -DE/DX = 0.0 ! ! A17 A(2,6,14) 101.8612 -DE/DX = 0.0 ! ! A18 A(2,6,15) 90.5288 -DE/DX = 0.0 ! ! A19 A(2,6,16) 127.3389 -DE/DX = 0.0 ! ! A20 A(7,6,8) 113.8213 -DE/DX = 0.0 ! ! A21 A(7,6,15) 122.6697 -DE/DX = 0.0 ! ! A22 A(7,6,16) 82.2471 -DE/DX = 0.0 ! ! A23 A(8,6,15) 85.5209 -DE/DX = 0.0 ! ! A24 A(8,6,16) 87.0942 -DE/DX = 0.0 ! ! A25 A(15,6,16) 43.5915 -DE/DX = 0.0 ! ! A26 A(1,9,10) 101.8376 -DE/DX = 0.0 ! ! A27 A(3,9,4) 43.5875 -DE/DX = 0.0 ! ! A28 A(3,9,10) 127.3141 -DE/DX = 0.0 ! ! A29 A(3,9,11) 87.0613 -DE/DX = 0.0 ! ! A30 A(3,9,12) 82.2582 -DE/DX = 0.0 ! ! A31 A(4,9,10) 90.4781 -DE/DX = 0.0 ! ! A32 A(4,9,11) 85.5463 -DE/DX = 0.0 ! ! A33 A(4,9,12) 122.6551 -DE/DX = 0.0 ! ! A34 A(10,9,11) 119.0161 -DE/DX = 0.0 ! ! A35 A(10,9,12) 118.8824 -DE/DX = 0.0 ! ! A36 A(11,9,12) 113.8194 -DE/DX = 0.0 ! ! A37 A(9,10,13) 118.1888 -DE/DX = 0.0 ! ! A38 A(9,10,14) 120.5067 -DE/DX = 0.0 ! ! A39 A(13,10,14) 118.1902 -DE/DX = 0.0 ! ! A40 A(6,14,10) 101.8664 -DE/DX = 0.0 ! ! A41 A(7,14,8) 43.5903 -DE/DX = 0.0 ! ! A42 A(7,14,10) 90.5356 -DE/DX = 0.0 ! ! A43 A(7,14,15) 122.6633 -DE/DX = 0.0 ! ! A44 A(7,14,16) 85.5218 -DE/DX = 0.0 ! ! A45 A(8,14,10) 127.3437 -DE/DX = 0.0 ! ! A46 A(8,14,15) 82.2422 -DE/DX = 0.0 ! ! A47 A(8,14,16) 87.0938 -DE/DX = 0.0 ! ! A48 A(10,14,15) 118.8655 -DE/DX = 0.0 ! ! A49 A(10,14,16) 119.005 -DE/DX = 0.0 ! ! A50 A(15,14,16) 113.8211 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -18.0794 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -177.7677 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -164.5212 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 35.7906 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 91.2118 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) -68.4765 -DE/DX = 0.0 ! ! D7 D(11,1,2,5) 92.3394 -DE/DX = 0.0 ! ! D8 D(11,1,2,6) -67.3489 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) 67.0886 -DE/DX = 0.0 ! ! D10 D(12,1,2,6) -92.5997 -DE/DX = 0.0 ! ! D11 D(2,1,9,10) 55.0132 -DE/DX = 0.0 ! ! D12 D(1,2,6,7) -35.8451 -DE/DX = 0.0 ! ! D13 D(1,2,6,8) 177.7525 -DE/DX = 0.0 ! ! D14 D(1,2,6,14) 68.4408 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) 92.5813 -DE/DX = 0.0 ! ! D16 D(1,2,6,16) 67.2652 -DE/DX = 0.0 ! ! D17 D(5,2,6,7) 164.4674 -DE/DX = 0.0 ! ! D18 D(5,2,6,8) 18.065 -DE/DX = 0.0 ! ! D19 D(5,2,6,14) -91.2467 -DE/DX = 0.0 ! ! D20 D(5,2,6,15) -67.1062 -DE/DX = 0.0 ! ! D21 D(5,2,6,16) -92.4222 -DE/DX = 0.0 ! ! D22 D(2,6,14,10) -54.9252 -DE/DX = 0.0 ! ! D23 D(1,9,10,13) 91.2224 -DE/DX = 0.0 ! ! D24 D(1,9,10,14) -68.4733 -DE/DX = 0.0 ! ! D25 D(3,9,10,13) 92.3568 -DE/DX = 0.0 ! ! D26 D(3,9,10,14) -67.3389 -DE/DX = 0.0 ! ! D27 D(4,9,10,13) 67.099 -DE/DX = 0.0 ! ! D28 D(4,9,10,14) -92.5967 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -18.0726 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -177.7683 -DE/DX = 0.0 ! ! D31 D(12,9,10,13) -164.5223 -DE/DX = 0.0 ! ! D32 D(12,9,10,14) 35.782 -DE/DX = 0.0 ! ! D33 D(9,10,14,6) 68.4407 -DE/DX = 0.0 ! ! D34 D(9,10,14,7) 92.5804 -DE/DX = 0.0 ! ! D35 D(9,10,14,8) 67.2625 -DE/DX = 0.0 ! ! D36 D(9,10,14,15) -35.8416 -DE/DX = 0.0 ! ! D37 D(9,10,14,16) 177.7563 -DE/DX = 0.0 ! ! D38 D(13,10,14,6) -91.2547 -DE/DX = 0.0 ! ! D39 D(13,10,14,7) -67.115 -DE/DX = 0.0 ! ! D40 D(13,10,14,8) -92.4329 -DE/DX = 0.0 ! ! D41 D(13,10,14,15) 164.463 -DE/DX = 0.0 ! ! D42 D(13,10,14,16) 18.0608 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-271|Freq|RHF|3-21G|C6H10|MF2310|05-Mar-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.976683,1.206411,0.257141|C,1.412486,0.000595,-0.277638|H ,1.300124,2.126208,-0.197957|H,0.822057,1.277984,1.317809|H,1.804258,0 .001102,-1.279619|C,0.977489,-1.20597,0.256375|H,0.82386,-1.278307,1.3 17086|H,1.301388,-2.125212,-0.199511|C,-0.977481,1.2058,-0.257107|C,-1 .412496,-0.000286,0.277622|H,-1.301439,2.125489,0.197829|H,-0.822746,1 .277391,-1.317709|H,-1.804431,-0.00007,1.27954|C,-0.976698,-1.206529,- 0.256362|H,-0.822933,-1.278695,-1.317088|H,-1.300038,-2.126022,0.19943 5||Version=EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=1.028e-009| RMSF=2.143e-005|ZeroPoint=0.1526231|Thermal=0.1579827|Dipole=-0.000019 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 05 15:28:24 2013.