Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88180/Gau-28479.inp" -scrdir="/home/scan-user-1/run/88180/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 13-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6511302.cx1b/rwf ---------------------------------------------------------------------- # opt=(calcall,ts,tight,noeigen) freq b3lyp/6-31g(d) geom=connectivity int=ultrafine scf=conver=9 temperature=0.0001 ---------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4,38=1,57=2,112=-100/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,6=9,38=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=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=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=1/2; 7/10=1,25=1/1,2,3,16; 1/5=1,7=10,10=4,11=1,14=-1,18=20,26=4/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.32274 0.70355 0.28997 C 1.32267 -0.70367 0.28997 H 1.87039 1.21343 1.08129 H 1.87026 -1.21361 1.08129 C -1.57657 -0.69297 0.22737 H -2.07557 -1.23566 -0.57045 H -1.47393 -1.23596 1.16015 C -1.57653 0.6931 0.22737 H -2.07546 1.23581 -0.57047 H -1.47383 1.23609 1.16014 C 0.44689 -1.43712 -0.48975 H 0.1263 -1.06796 -1.4572 H 0.39391 -2.5175 -0.37932 C 0.44704 1.4371 -0.48974 H 0.1264 1.06797 -1.45719 H 0.39417 2.51748 -0.37929 Add virtual bond connecting atoms C11 and C5 Dist= 4.29D+00. Add virtual bond connecting atoms H12 and C5 Dist= 4.58D+00. Add virtual bond connecting atoms H12 and H6 Dist= 4.50D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.29D+00. Add virtual bond connecting atoms H15 and C8 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3861 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.4245 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.3796 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.4245 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9179 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.0289 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 118.6655 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9178 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.0284 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 118.6657 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1616 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.973 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.7829 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0546 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.3291 calculate D2E/DX2 analytically ! ! A12 A(7,5,12) 116.9893 calculate D2E/DX2 analytically ! ! A13 A(8,5,11) 109.1166 calculate D2E/DX2 analytically ! ! A14 A(8,5,12) 98.8962 calculate D2E/DX2 analytically ! ! A15 A(5,8,9) 119.9731 calculate D2E/DX2 analytically ! ! A16 A(5,8,10) 120.0553 calculate D2E/DX2 analytically ! ! A17 A(5,8,14) 109.1155 calculate D2E/DX2 analytically ! ! A18 A(5,8,15) 98.8959 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 115.1623 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 90.7824 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 74.6359 calculate D2E/DX2 analytically ! ! A22 A(10,8,14) 91.3274 calculate D2E/DX2 analytically ! ! A23 A(10,8,15) 116.9872 calculate D2E/DX2 analytically ! ! A24 A(2,11,5) 102.2575 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 120.6515 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 120.0348 calculate D2E/DX2 analytically ! ! A27 A(5,11,13) 104.4765 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 114.4962 calculate D2E/DX2 analytically ! ! A29 A(6,12,11) 85.2429 calculate D2E/DX2 analytically ! ! A30 A(1,14,8) 102.2565 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 120.6516 calculate D2E/DX2 analytically ! ! A32 A(1,14,16) 120.0351 calculate D2E/DX2 analytically ! ! A33 A(8,14,16) 104.4771 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.4968 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 166.3652 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -166.3646 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 57.9133 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -33.1062 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 172.8178 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -108.3545 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 160.626 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 6.55 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -57.9141 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 33.1085 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -172.8184 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 108.3519 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -160.6255 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -6.5523 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0022 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.2597 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.5097 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,15) -77.3336 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,9) -154.2602 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,10) 0.0018 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,14) 103.2324 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,15) 128.4084 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,9) 102.5066 calculate D2E/DX2 analytically ! ! D26 D(11,5,8,10) -103.2314 calculate D2E/DX2 analytically ! ! D27 D(11,5,8,14) -0.0008 calculate D2E/DX2 analytically ! ! D28 D(11,5,8,15) 25.1752 calculate D2E/DX2 analytically ! ! D29 D(12,5,8,9) 77.3305 calculate D2E/DX2 analytically ! ! D30 D(12,5,8,10) -128.4075 calculate D2E/DX2 analytically ! ! D31 D(12,5,8,14) -25.1769 calculate D2E/DX2 analytically ! ! D32 D(12,5,8,15) -0.0009 calculate D2E/DX2 analytically ! ! D33 D(6,5,11,2) 171.7277 calculate D2E/DX2 analytically ! ! D34 D(6,5,11,13) -62.463 calculate D2E/DX2 analytically ! ! D35 D(7,5,11,2) -73.0809 calculate D2E/DX2 analytically ! ! D36 D(7,5,11,13) 52.7284 calculate D2E/DX2 analytically ! ! D37 D(8,5,11,2) 49.483 calculate D2E/DX2 analytically ! ! D38 D(8,5,11,13) 175.2923 calculate D2E/DX2 analytically ! ! D39 D(11,6,12,5) -49.436 calculate D2E/DX2 analytically ! ! D40 D(5,8,14,1) -49.4813 calculate D2E/DX2 analytically ! ! D41 D(5,8,14,16) -175.2908 calculate D2E/DX2 analytically ! ! D42 D(9,8,14,1) -171.7256 calculate D2E/DX2 analytically ! ! D43 D(9,8,14,16) 62.4648 calculate D2E/DX2 analytically ! ! D44 D(10,8,14,1) 73.0823 calculate D2E/DX2 analytically ! ! D45 D(10,8,14,16) -52.7272 calculate D2E/DX2 analytically ! ! D46 D(2,11,12,6) -122.0924 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,6) 82.4871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089074 2.427041 0.000000 5 C 3.218726 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512867 2.976823 4.146108 3.345185 1.084184 8 C 2.899966 3.218732 3.589043 4.030517 1.386068 9 H 3.545619 4.006147 4.277682 4.929163 2.146074 10 H 2.976835 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383076 3.394106 2.131687 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418453 2.144879 4.270035 2.452160 2.753135 14 C 1.383072 2.440814 2.131683 3.394105 3.024317 15 H 2.148623 2.760852 3.083263 3.832818 2.973005 16 H 2.144880 3.418458 2.452159 4.270035 3.815610 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146072 2.145197 0.000000 9 H 2.471466 3.076774 1.086282 0.000000 10 H 3.076777 2.472052 1.084184 1.832203 0.000000 11 C 2.531770 2.540104 3.024287 3.676048 3.682026 12 H 2.379638 3.072373 2.973001 3.307780 3.836602 13 H 2.788897 2.738808 3.815575 4.496849 4.466292 14 C 3.676100 3.682055 2.272148 2.531811 2.540126 15 H 3.307815 3.836610 2.424507 2.379629 3.072356 16 H 4.496907 4.466318 2.753196 2.788960 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956501 0.000000 15 H 2.704467 2.135927 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322736 -0.703551 -0.289970 2 6 0 1.322668 0.703669 -0.289965 3 1 0 1.870392 -1.213433 -1.081285 4 1 0 1.870257 1.213608 -1.081287 5 6 0 -1.576573 0.692975 -0.227365 6 1 0 -2.075564 1.235658 0.570452 7 1 0 -1.473924 1.235964 -1.160146 8 6 0 -1.576535 -0.693093 -0.227366 9 1 0 -2.075463 -1.235808 0.570469 10 1 0 -1.473826 -1.236088 -1.160138 11 6 0 0.446888 1.437122 0.489748 12 1 0 0.126304 1.067957 1.457204 13 1 0 0.393910 2.517499 0.379315 14 6 0 0.447042 -1.437105 0.489740 15 1 0 0.126399 -1.067970 1.457187 16 1 0 0.394163 -2.517484 0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404556 3.4582148 2.2556077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9839068450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 14 cycles NFock= 14 Conv=0.84D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-08 4.91D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93855 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28855 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82972 1.92179 1.93229 Alpha virt. eigenvalues -- 1.96101 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09031 2.13053 2.19524 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43191 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.546452 0.369502 -0.045292 -0.022227 0.000524 2 C 0.546452 4.789094 -0.045292 0.369503 -0.013614 0.000309 3 H 0.369502 -0.045292 0.617438 -0.008001 -0.000100 0.000006 4 H -0.045292 0.369503 -0.008001 0.617437 0.000600 -0.000044 5 C -0.022227 -0.013614 -0.000100 0.000600 5.023108 0.376817 6 H 0.000524 0.000309 0.000006 -0.000044 0.376817 0.570647 7 H 0.000449 -0.002514 -0.000006 0.000400 0.382182 -0.042358 8 C -0.013610 -0.022229 0.000600 -0.000100 0.570246 -0.038183 9 H 0.000309 0.000524 -0.000044 0.000006 -0.038183 -0.008124 10 H -0.002514 0.000449 0.000400 -0.000006 -0.034303 0.004827 11 C -0.043039 0.564512 0.006652 -0.059614 0.090651 -0.008632 12 H -0.013401 -0.029617 -0.000012 0.005452 -0.013438 -0.002768 13 H 0.005467 -0.026900 -0.000159 -0.007308 -0.004600 0.000387 14 C 0.564515 -0.043039 -0.059614 0.006652 -0.014201 0.000869 15 H -0.029618 -0.013401 0.005452 -0.000012 -0.006339 0.000433 16 H -0.026900 0.005467 -0.007308 -0.000159 0.000938 -0.000025 7 8 9 10 11 12 1 C 0.000449 -0.013610 0.000309 -0.002514 -0.043039 -0.013401 2 C -0.002514 -0.022229 0.000524 0.000449 0.564512 -0.029617 3 H -0.000006 0.000600 -0.000044 0.000400 0.006652 -0.000012 4 H 0.000400 -0.000100 0.000006 -0.000006 -0.059614 0.005452 5 C 0.382182 0.570246 -0.038183 -0.034303 0.090651 -0.013438 6 H -0.042358 -0.038183 -0.008124 0.004827 -0.008632 -0.002768 7 H 0.553315 -0.034303 0.004827 -0.007934 -0.007008 0.000918 8 C -0.034303 5.023109 0.376818 0.382182 -0.014203 -0.006340 9 H 0.004827 0.376818 0.570647 -0.042358 0.000869 0.000434 10 H -0.007934 0.382182 -0.042358 0.553312 0.000601 -0.000001 11 C -0.007008 -0.014203 0.000869 0.000601 5.097549 0.370660 12 H 0.000918 -0.006340 0.000434 -0.000001 0.370660 0.564562 13 H -0.000780 0.000938 -0.000025 -0.000024 0.362287 -0.043162 14 C 0.000601 0.090646 -0.008631 -0.007006 -0.030620 0.005839 15 H -0.000001 -0.013436 -0.002768 0.000918 0.005839 0.005142 16 H -0.000023 -0.004599 0.000387 -0.000780 0.000390 -0.000092 13 14 15 16 1 C 0.005467 0.564515 -0.029618 -0.026900 2 C -0.026900 -0.043039 -0.013401 0.005467 3 H -0.000159 -0.059614 0.005452 -0.007308 4 H -0.007308 0.006652 -0.000012 -0.000159 5 C -0.004600 -0.014201 -0.006339 0.000938 6 H 0.000387 0.000869 0.000433 -0.000025 7 H -0.000780 0.000601 -0.000001 -0.000023 8 C 0.000938 0.090646 -0.013436 -0.004599 9 H -0.000025 -0.008631 -0.002768 0.000387 10 H -0.000024 -0.007006 0.000918 -0.000780 11 C 0.362287 -0.030620 0.005839 0.000390 12 H -0.043162 0.005839 0.005142 -0.000092 13 H 0.573314 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097547 0.370660 0.362288 15 H -0.000092 0.370660 0.564561 -0.043162 16 H -0.000007 0.362288 -0.043162 0.573312 Mulliken charges: 1 1 C -0.079701 2 C -0.079702 3 H 0.120486 4 H 0.120486 5 C -0.297537 6 H 0.145315 7 H 0.152236 8 C -0.297537 9 H 0.145313 10 H 0.152236 11 C -0.336893 12 H 0.155823 13 H 0.140273 14 C -0.336893 15 H 0.155821 16 H 0.140273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040784 2 C 0.040784 5 C 0.000014 8 C 0.000013 11 C -0.040797 14 C -0.040799 APT charges: 1 1 C -0.060628 2 C -0.060650 3 H 0.005110 4 H 0.005112 5 C -0.008304 6 H 0.004296 7 H -0.005160 8 C -0.008314 9 H 0.004296 10 H -0.005155 11 C 0.067061 12 H -0.004471 13 H 0.002115 14 C 0.067045 15 H -0.004467 16 H 0.002115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055518 2 C -0.055538 5 C -0.009168 8 C -0.009174 11 C 0.064705 14 C 0.064693 Electronic spatial extent (au): = 615.1455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6392 YY= -35.6273 ZZ= -36.6993 XY= -0.0003 XZ= -2.5890 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9840 YY= 2.0280 ZZ= 0.9560 XY= -0.0003 XZ= -2.5890 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6364 YYY= -0.0002 ZZZ= 0.1684 XYY= -1.1132 XXY= 0.0001 XXZ= -1.8804 XZZ= -1.1879 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1610 YYYY= -313.5582 ZZZZ= -102.6139 XXXY= -0.0016 XXXZ= -16.8048 YYYX= -0.0012 YYYZ= -0.0004 ZZZX= -2.7289 ZZZY= -0.0001 XXYY= -122.2784 XXZZ= -82.8102 YYZZ= -71.9617 XXYZ= -0.0003 YYXZ= -4.1409 ZZXY= 0.0001 N-N= 2.239839068450D+02 E-N=-9.900920865643D+02 KE= 2.321594136620D+02 Exact polarizability: 76.076 0.000 80.742 -6.781 0.000 50.530 Approx polarizability: 130.590 0.000 137.833 -12.363 -0.001 74.232 Calling FoFJK, ICntrl= 100127 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 -0.000000484 0.000001740 -0.000000899 2 6 -0.000003101 -0.000001060 -0.000001703 3 1 0.000000068 -0.000000917 -0.000000166 4 1 0.000000852 0.000000443 -0.000000342 5 6 -0.000000135 0.000002369 0.000000168 6 1 -0.000000085 0.000000041 -0.000000187 7 1 0.000000359 0.000000616 0.000000923 8 6 0.000001738 -0.000002185 -0.000001758 9 1 -0.000000225 0.000000306 0.000000760 10 1 -0.000000497 -0.000000958 0.000000631 11 6 0.000001345 -0.000001291 0.000000806 12 1 0.000000320 0.000000050 0.000001422 13 1 -0.000000208 -0.000000551 -0.000000525 14 6 -0.000000298 0.000001095 0.000000959 15 1 0.000000269 0.000000358 0.000000808 16 1 0.000000083 -0.000000056 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001027 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001955 RMS 0.000000598 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02958 0.00164 0.00552 0.00685 0.01237 Eigenvalues --- 0.01446 0.01597 0.01667 0.01864 0.01902 Eigenvalues --- 0.02069 0.02234 0.02312 0.02586 0.02924 Eigenvalues --- 0.03744 0.04749 0.04936 0.05672 0.06271 Eigenvalues --- 0.06670 0.07574 0.08557 0.09936 0.11166 Eigenvalues --- 0.12451 0.12671 0.15900 0.30503 0.31838 Eigenvalues --- 0.33975 0.35267 0.35412 0.35986 0.36080 Eigenvalues --- 0.36107 0.36501 0.36650 0.36979 0.45348 Eigenvalues --- 0.45523 0.50081 Eigenvectors required to have negative eigenvalues: R14 R9 D6 D9 D12 1 -0.56169 -0.51133 -0.22802 -0.19267 0.18986 A29 D15 D18 D21 R10 1 -0.16666 0.15895 -0.15746 0.15201 -0.15042 RFO step: Lambda0=5.344665682D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00000 0.00000 0.00000 0.00000 2.65926 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R9 4.29363 0.00000 0.00000 0.00005 0.00005 4.29368 R10 4.58163 0.00000 0.00000 -0.00001 -0.00001 4.58163 R11 4.49686 0.00000 0.00000 -0.00002 -0.00002 4.49684 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R15 4.58165 0.00000 0.00000 -0.00003 -0.00003 4.58162 R16 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R17 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R18 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R19 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 A2 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A3 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A4 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A5 2.12980 0.00000 0.00000 0.00001 0.00001 2.12981 A6 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A7 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A8 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A9 1.58446 0.00000 0.00000 -0.00001 -0.00001 1.58446 A10 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A11 1.59399 0.00000 0.00000 -0.00001 -0.00001 1.59398 A12 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04184 A13 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A14 1.72606 0.00000 0.00000 0.00000 0.00000 1.72607 A15 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A16 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A17 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A18 1.72606 0.00000 0.00000 0.00001 0.00001 1.72607 A19 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A20 1.58445 0.00000 0.00000 0.00000 0.00000 1.58446 A21 1.30264 0.00000 0.00000 0.00001 0.00001 1.30265 A22 1.59396 0.00000 0.00000 0.00002 0.00002 1.59399 A23 2.04181 0.00000 0.00000 0.00003 0.00003 2.04184 A24 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A25 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A26 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A27 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A28 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A29 1.48777 0.00000 0.00000 0.00003 0.00003 1.48780 A30 1.78471 0.00000 0.00000 0.00001 0.00001 1.78472 A31 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A32 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A33 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A34 1.99835 0.00000 0.00000 -0.00001 -0.00001 1.99834 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D3 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.01078 0.00000 0.00000 0.00000 0.00000 1.01078 D6 -0.57781 0.00000 0.00000 -0.00002 -0.00002 -0.57783 D7 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D8 -1.89114 0.00000 0.00000 0.00001 0.00001 -1.89114 D9 2.80345 0.00000 0.00000 -0.00001 -0.00001 2.80344 D10 0.11432 0.00000 0.00000 0.00002 0.00002 0.11434 D11 -1.01079 0.00000 0.00000 0.00002 0.00002 -1.01078 D12 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D13 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D14 1.89110 0.00000 0.00000 0.00004 0.00004 1.89114 D15 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D16 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.69234 0.00000 0.00000 -0.00001 -0.00001 2.69233 D19 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D20 -1.34973 0.00000 0.00000 0.00002 0.00002 -1.34970 D21 -2.69235 0.00000 0.00000 0.00002 0.00002 -2.69233 D22 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 1.80175 0.00000 0.00000 0.00000 0.00000 1.80174 D24 2.24115 0.00000 0.00000 0.00000 0.00000 2.24115 D25 1.78908 0.00000 0.00000 0.00003 0.00003 1.78911 D26 -1.80173 0.00000 0.00000 -0.00001 -0.00001 -1.80174 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 0.43939 0.00000 0.00000 0.00002 0.00002 0.43941 D29 1.34967 0.00000 0.00000 0.00003 0.00003 1.34970 D30 -2.24113 0.00000 0.00000 -0.00002 -0.00002 -2.24115 D31 -0.43942 0.00000 0.00000 0.00001 0.00001 -0.43941 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D33 2.99721 0.00000 0.00000 -0.00002 -0.00002 2.99719 D34 -1.09018 0.00000 0.00000 -0.00001 -0.00001 -1.09019 D35 -1.27550 0.00000 0.00000 -0.00001 -0.00001 -1.27552 D36 0.92028 0.00000 0.00000 0.00000 0.00000 0.92029 D37 0.86364 0.00000 0.00000 -0.00003 -0.00003 0.86361 D38 3.05943 0.00000 0.00000 -0.00001 -0.00001 3.05942 D39 -0.86282 0.00000 0.00000 0.00000 0.00000 -0.86282 D40 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86362 D41 -3.05940 0.00000 0.00000 -0.00001 -0.00001 -3.05942 D42 -2.99718 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D43 1.09022 0.00000 0.00000 -0.00003 -0.00003 1.09019 D44 1.27553 0.00000 0.00000 -0.00001 -0.00001 1.27552 D45 -0.92026 0.00000 0.00000 -0.00002 -0.00002 -0.92029 D46 -2.13091 0.00000 0.00000 0.00003 0.00003 -2.13088 D47 1.43967 0.00000 0.00000 0.00001 0.00001 1.43968 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.917719D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3861 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R10 R(5,12) 2.4245 -DE/DX = 0.0 ! ! R11 R(6,12) 2.3796 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R14 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R15 R(8,15) 2.4245 -DE/DX = 0.0 ! ! R16 R(11,12) 1.084 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R18 R(14,15) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9179 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6655 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9178 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0284 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6657 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1616 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.7829 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0546 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.3291 -DE/DX = 0.0 ! ! A12 A(7,5,12) 116.9893 -DE/DX = 0.0 ! ! A13 A(8,5,11) 109.1166 -DE/DX = 0.0 ! ! A14 A(8,5,12) 98.8962 -DE/DX = 0.0 ! ! A15 A(5,8,9) 119.9731 -DE/DX = 0.0 ! ! A16 A(5,8,10) 120.0553 -DE/DX = 0.0 ! ! A17 A(5,8,14) 109.1155 -DE/DX = 0.0 ! ! A18 A(5,8,15) 98.8959 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.1623 -DE/DX = 0.0 ! ! A20 A(9,8,14) 90.7824 -DE/DX = 0.0 ! ! A21 A(9,8,15) 74.6359 -DE/DX = 0.0 ! ! A22 A(10,8,14) 91.3274 -DE/DX = 0.0 ! ! A23 A(10,8,15) 116.9872 -DE/DX = 0.0 ! ! A24 A(2,11,5) 102.2575 -DE/DX = 0.0 ! ! A25 A(2,11,12) 120.6515 -DE/DX = 0.0 ! ! A26 A(2,11,13) 120.0348 -DE/DX = 0.0 ! ! A27 A(5,11,13) 104.4765 -DE/DX = 0.0 ! ! A28 A(12,11,13) 114.4962 -DE/DX = 0.0 ! ! A29 A(6,12,11) 85.2429 -DE/DX = 0.0 ! ! A30 A(1,14,8) 102.2565 -DE/DX = 0.0 ! ! A31 A(1,14,15) 120.6516 -DE/DX = 0.0 ! ! A32 A(1,14,16) 120.0351 -DE/DX = 0.0 ! ! A33 A(8,14,16) 104.4771 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.4968 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.3652 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.3646 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.9133 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -33.1062 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.8178 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -108.3545 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 160.626 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.55 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.9141 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.1085 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.8184 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 108.3519 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.6255 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.5523 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0022 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2597 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5097 -DE/DX = 0.0 ! ! D20 D(6,5,8,15) -77.3336 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) -154.2602 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 0.0018 -DE/DX = 0.0 ! ! D23 D(7,5,8,14) 103.2324 -DE/DX = 0.0 ! ! D24 D(7,5,8,15) 128.4084 -DE/DX = 0.0 ! ! D25 D(11,5,8,9) 102.5066 -DE/DX = 0.0 ! ! D26 D(11,5,8,10) -103.2314 -DE/DX = 0.0 ! ! D27 D(11,5,8,14) -0.0008 -DE/DX = 0.0 ! ! D28 D(11,5,8,15) 25.1752 -DE/DX = 0.0 ! ! D29 D(12,5,8,9) 77.3305 -DE/DX = 0.0 ! ! D30 D(12,5,8,10) -128.4075 -DE/DX = 0.0 ! ! D31 D(12,5,8,14) -25.1769 -DE/DX = 0.0 ! ! D32 D(12,5,8,15) -0.0009 -DE/DX = 0.0 ! ! D33 D(6,5,11,2) 171.7277 -DE/DX = 0.0 ! ! D34 D(6,5,11,13) -62.463 -DE/DX = 0.0 ! ! D35 D(7,5,11,2) -73.0809 -DE/DX = 0.0 ! ! D36 D(7,5,11,13) 52.7284 -DE/DX = 0.0 ! ! D37 D(8,5,11,2) 49.483 -DE/DX = 0.0 ! ! D38 D(8,5,11,13) 175.2923 -DE/DX = 0.0 ! ! D39 D(11,6,12,5) -49.436 -DE/DX = 0.0 ! ! D40 D(5,8,14,1) -49.4813 -DE/DX = 0.0 ! ! D41 D(5,8,14,16) -175.2908 -DE/DX = 0.0 ! ! D42 D(9,8,14,1) -171.7256 -DE/DX = 0.0 ! ! D43 D(9,8,14,16) 62.4648 -DE/DX = 0.0 ! ! D44 D(10,8,14,1) 73.0823 -DE/DX = 0.0 ! ! D45 D(10,8,14,16) -52.7272 -DE/DX = 0.0 ! ! D46 D(2,11,12,6) -122.0924 -DE/DX = 0.0 ! ! D47 D(13,11,12,6) 82.4871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089074 2.427041 0.000000 5 C 3.218726 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512867 2.976823 4.146108 3.345185 1.084184 8 C 2.899966 3.218732 3.589043 4.030517 1.386068 9 H 3.545619 4.006147 4.277682 4.929163 2.146074 10 H 2.976835 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383076 3.394106 2.131687 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418453 2.144879 4.270035 2.452160 2.753135 14 C 1.383072 2.440814 2.131683 3.394105 3.024317 15 H 2.148623 2.760852 3.083263 3.832818 2.973005 16 H 2.144880 3.418458 2.452159 4.270035 3.815610 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146072 2.145197 0.000000 9 H 2.471466 3.076774 1.086282 0.000000 10 H 3.076777 2.472052 1.084184 1.832203 0.000000 11 C 2.531770 2.540104 3.024287 3.676048 3.682026 12 H 2.379638 3.072373 2.973001 3.307780 3.836602 13 H 2.788897 2.738808 3.815575 4.496849 4.466292 14 C 3.676100 3.682055 2.272148 2.531811 2.540126 15 H 3.307815 3.836610 2.424507 2.379629 3.072356 16 H 4.496907 4.466318 2.753196 2.788960 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956501 0.000000 15 H 2.704467 2.135927 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322736 -0.703551 -0.289970 2 6 0 1.322668 0.703669 -0.289965 3 1 0 1.870392 -1.213433 -1.081285 4 1 0 1.870257 1.213608 -1.081287 5 6 0 -1.576573 0.692975 -0.227365 6 1 0 -2.075564 1.235658 0.570452 7 1 0 -1.473924 1.235964 -1.160146 8 6 0 -1.576535 -0.693093 -0.227366 9 1 0 -2.075463 -1.235808 0.570469 10 1 0 -1.473826 -1.236088 -1.160138 11 6 0 0.446888 1.437122 0.489748 12 1 0 0.126304 1.067957 1.457204 13 1 0 0.393910 2.517499 0.379315 14 6 0 0.447042 -1.437105 0.489740 15 1 0 0.126399 -1.067970 1.457187 16 1 0 0.394163 -2.517484 0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404556 3.4582148 2.2556077 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -526.6933 -9.8611 -1.5982 -0.0008 0.0006 0.0007 Low frequencies --- 7.7563 136.1560 201.5126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9329154 3.1357784 0.8393333 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 -- -526.6933 136.1551 201.5116 Red. masses -- 8.2213 2.2120 3.8189 Frc consts -- 1.3437 0.0242 0.0914 IR Inten -- 5.7973 0.7834 0.9357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.03 -0.02 0.04 0.09 -0.05 0.06 2 6 -0.01 -0.07 -0.02 0.03 -0.02 -0.04 -0.09 -0.05 -0.06 3 1 0.09 -0.01 0.09 -0.04 -0.09 0.08 0.20 -0.04 0.13 4 1 0.09 0.01 0.09 0.04 -0.09 -0.08 -0.20 -0.04 -0.13 5 6 0.38 0.10 0.12 -0.09 -0.05 0.16 0.06 0.16 0.13 6 1 -0.09 -0.05 -0.06 -0.06 -0.30 0.34 0.04 0.01 0.22 7 1 -0.12 -0.04 -0.02 -0.20 0.19 0.29 -0.09 0.29 0.19 8 6 0.38 -0.10 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.13 9 1 -0.09 0.05 -0.06 0.06 -0.30 -0.34 -0.04 0.01 -0.22 10 1 -0.12 0.04 -0.02 0.20 0.19 -0.29 0.09 0.29 -0.19 11 6 -0.36 -0.12 -0.11 0.10 0.07 -0.05 -0.21 -0.11 -0.11 12 1 0.18 0.04 0.14 0.10 0.13 -0.02 0.01 -0.05 -0.01 13 1 -0.24 -0.10 -0.06 0.11 0.06 -0.13 -0.30 -0.12 -0.16 14 6 -0.36 0.12 -0.11 -0.10 0.07 0.05 0.21 -0.11 0.11 15 1 0.18 -0.04 0.14 -0.10 0.13 0.02 -0.01 -0.05 0.01 16 1 -0.24 0.10 -0.06 -0.11 0.06 0.13 0.30 -0.12 0.16 4 5 6 A A A Frequencies -- 283.8501 375.0215 405.1656 Red. masses -- 2.7345 2.5517 2.9194 Frc consts -- 0.1298 0.2114 0.2824 IR Inten -- 0.3239 0.1110 2.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 3 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 4 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 5 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 6 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 7 1 -0.27 0.00 0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 8 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 9 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 10 1 -0.27 0.00 0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 11 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.03 12 1 -0.14 0.14 -0.16 0.00 0.47 0.06 0.28 0.09 0.13 13 1 -0.04 0.03 -0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 14 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 15 1 -0.14 -0.14 -0.16 0.00 -0.47 0.06 -0.28 0.09 -0.13 16 1 -0.04 -0.03 -0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 7 8 9 A A A Frequencies -- 491.0109 590.0409 626.7204 Red. masses -- 2.5058 1.9945 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6435 0.0111 1.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 2 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 3 1 0.40 -0.04 0.34 -0.21 0.01 0.10 0.04 -0.01 0.00 4 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 5 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 6 1 -0.08 0.06 -0.07 0.03 -0.01 0.02 -0.45 0.06 -0.25 7 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 9 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 -0.45 -0.06 -0.25 10 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 11 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 12 1 0.31 -0.09 0.14 0.07 -0.48 -0.21 0.02 0.03 0.00 13 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 -0.02 -0.01 -0.06 14 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 15 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 0.02 -0.03 0.00 16 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 -0.02 0.01 -0.06 10 11 12 A A A Frequencies -- 695.9858 782.3048 814.9475 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0373 0.4992 0.1781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 0.02 0.03 -0.01 2 6 -0.07 0.00 -0.04 0.12 0.03 0.06 0.02 -0.03 -0.01 3 1 0.37 -0.05 0.29 0.12 -0.02 0.14 0.03 0.02 0.00 4 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 0.03 -0.02 0.00 5 6 0.02 0.00 0.02 -0.04 0.01 -0.01 -0.02 0.04 -0.02 6 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 -0.33 -0.13 -0.09 7 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 -0.34 0.05 -0.06 8 6 0.02 0.00 0.02 0.04 0.01 0.01 -0.02 -0.04 -0.02 9 1 -0.02 0.01 0.00 0.10 0.01 0.05 -0.33 0.13 -0.09 10 1 0.02 0.00 0.01 0.02 -0.01 0.03 -0.34 -0.05 -0.06 11 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 0.01 0.03 12 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 0.31 0.15 0.19 13 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 0.28 0.03 0.06 14 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.03 15 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 0.31 -0.15 0.19 16 1 0.32 -0.09 0.28 0.43 -0.10 0.31 0.28 -0.03 0.06 13 14 15 A A A Frequencies -- 856.5844 911.2817 949.9858 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2568 14.1509 17.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 2 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 3 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 4 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 5 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 6 1 -0.13 -0.43 0.18 0.35 0.11 0.14 -0.14 -0.04 -0.05 7 1 0.08 0.43 0.24 0.35 0.12 0.11 -0.10 -0.04 -0.03 8 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 9 1 -0.13 0.43 0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 10 1 0.08 -0.43 0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 11 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 12 1 -0.07 -0.02 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 13 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 15 1 -0.07 0.02 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 16 17 18 A A A Frequencies -- 971.3361 984.0152 994.3606 Red. masses -- 1.2903 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6643 IR Inten -- 0.1086 2.7785 1.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.01 0.01 2 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.01 3 1 -0.30 0.07 -0.16 -0.26 0.04 -0.19 -0.11 -0.01 -0.06 4 1 -0.30 -0.07 -0.16 0.26 0.04 0.19 0.11 -0.01 0.06 5 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 6 1 0.06 0.01 0.03 -0.39 -0.06 -0.17 -0.27 0.06 -0.15 7 1 0.11 0.04 0.05 -0.04 -0.07 -0.03 0.54 0.01 0.12 8 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 9 1 0.06 -0.01 0.03 0.39 -0.06 0.17 0.27 0.06 0.15 10 1 0.11 -0.04 0.05 0.04 -0.07 0.03 -0.54 0.01 -0.12 11 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 12 1 -0.19 0.07 -0.07 -0.20 -0.02 -0.07 0.19 0.05 0.08 13 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.06 14 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 15 1 -0.19 -0.07 -0.07 0.20 -0.02 0.07 -0.19 0.05 -0.08 16 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.06 19 20 21 A A A Frequencies -- 1012.2409 1016.8724 1110.0352 Red. masses -- 1.1872 1.1259 1.6472 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.6019 5.1386 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.04 0.01 0.04 -0.08 0.10 0.07 2 6 0.01 0.01 0.01 -0.04 0.01 -0.04 -0.08 -0.10 0.07 3 1 0.08 0.06 0.01 -0.39 0.08 -0.30 0.16 0.55 -0.04 4 1 0.08 -0.06 0.01 0.39 0.08 0.30 0.16 -0.55 -0.04 5 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.00 6 1 0.28 0.09 0.11 0.22 0.02 0.10 -0.07 -0.03 -0.03 7 1 0.30 0.13 0.09 -0.13 0.02 -0.03 -0.05 -0.03 -0.02 8 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 0.01 0.00 9 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 -0.07 0.03 -0.03 10 1 0.30 -0.13 0.09 0.13 0.02 0.03 -0.05 0.03 -0.02 11 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 0.07 -0.03 -0.05 12 1 0.45 -0.01 0.14 0.34 0.11 0.18 0.19 -0.25 -0.10 13 1 0.08 0.06 0.19 0.00 -0.03 -0.08 -0.15 -0.05 -0.02 14 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 0.07 0.03 -0.05 15 1 0.45 0.01 0.14 -0.34 0.11 -0.18 0.19 0.25 -0.10 16 1 0.08 -0.06 0.19 0.00 -0.03 0.08 -0.15 0.05 -0.02 22 23 24 A A A Frequencies -- 1114.4061 1255.9513 1260.3040 Red. masses -- 1.5289 1.4096 1.7983 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4879 0.0463 0.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 3 1 -0.13 -0.32 0.01 0.06 0.10 -0.06 0.09 0.26 -0.15 4 1 0.13 -0.32 -0.01 -0.06 0.10 0.06 0.09 -0.26 -0.15 5 6 0.00 0.00 0.00 -0.04 0.00 0.12 -0.02 0.17 0.00 6 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 7 1 0.01 0.00 0.00 -0.09 -0.44 -0.15 0.00 0.37 0.10 8 6 0.00 0.00 0.00 0.04 0.00 -0.12 -0.02 -0.17 0.00 9 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 10 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.00 -0.37 0.10 11 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 12 1 0.23 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 13 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 14 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 15 1 -0.23 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 16 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 25 26 27 A A A Frequencies -- 1280.9982 1326.6229 1454.2489 Red. masses -- 1.4688 1.5003 1.2165 Frc consts -- 1.4201 1.5557 1.5158 IR Inten -- 0.2662 1.5366 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.05 2 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.05 3 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 4 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 5 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 6 1 -0.08 -0.13 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 7 1 0.02 0.10 0.03 0.08 -0.21 -0.05 -0.01 0.01 0.00 8 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 9 1 0.08 -0.13 0.00 0.05 0.20 0.09 0.01 0.00 0.00 10 1 -0.02 0.10 -0.03 0.08 0.21 -0.05 0.01 0.01 0.00 11 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 12 1 0.25 -0.27 -0.14 -0.19 0.23 0.11 0.10 -0.36 -0.10 13 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 14 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 15 1 -0.25 -0.27 0.14 -0.19 -0.23 0.11 -0.10 -0.36 0.10 16 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 28 29 30 A A A Frequencies -- 1492.8235 1513.9508 1567.6671 Red. masses -- 1.1082 1.6246 1.4396 Frc consts -- 1.4551 2.1939 2.0845 IR Inten -- 1.1846 6.8899 2.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 3 1 0.00 0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 4 1 0.00 0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 5 6 0.01 -0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 6 1 -0.02 0.38 -0.31 0.02 -0.10 0.09 0.03 -0.27 0.27 7 1 -0.19 0.40 0.24 0.08 -0.10 -0.06 0.18 -0.27 -0.20 8 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 9 1 0.02 0.38 0.31 0.02 0.10 0.09 0.03 0.27 0.27 10 1 0.19 0.40 -0.24 0.08 0.10 -0.06 0.18 0.27 -0.20 11 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.05 12 1 0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.08 13 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.09 0.02 -0.25 14 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.05 15 1 -0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.08 16 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.09 -0.02 -0.25 31 32 33 A A A Frequencies -- 1612.9338 1616.7414 3152.3987 Red. masses -- 2.4755 2.3696 1.0816 Frc consts -- 3.7944 3.6492 6.3327 IR Inten -- 1.3013 0.6292 4.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 4 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.22 -0.24 -0.01 0.00 -0.01 -0.02 0.02 0.03 7 1 -0.12 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 8 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.22 -0.24 0.01 0.00 0.01 0.02 0.02 -0.03 10 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 11 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 12 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 13 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 14 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 15 1 0.06 0.35 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 16 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 34 35 36 A A A Frequencies -- 3161.9167 3162.7944 3170.0645 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2049 6.2753 6.2862 IR Inten -- 3.0021 23.4083 26.8880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 2 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 3 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 4 1 0.05 0.05 -0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 5 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 6 1 0.24 -0.26 -0.41 -0.03 0.04 0.06 -0.08 0.09 0.13 7 1 -0.05 -0.19 0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 8 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.24 -0.26 0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 10 1 0.05 -0.19 -0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 11 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 12 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 13 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 14 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 15 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 16 1 0.01 0.15 0.02 0.02 0.48 0.06 0.02 0.51 0.06 37 38 39 A A A Frequencies -- 3174.0775 3177.0941 3238.6178 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4408 6.8868 IR Inten -- 10.4238 7.5606 1.0477 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 4 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 5 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 6 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 7 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 8 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 9 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 10 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 11 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 12 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 13 1 0.00 0.01 0.00 0.02 -0.28 0.03 -0.01 0.16 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 16 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 40 41 42 A A A Frequencies -- 3244.4166 3246.7817 3262.9115 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0054 IR Inten -- 8.1464 15.9366 22.3070 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 4 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 6 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 7 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 8 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 9 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 10 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 11 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 0.17 0.19 -0.49 -0.16 -0.18 0.47 0.02 0.02 -0.06 13 1 -0.03 0.43 -0.04 0.02 -0.38 0.03 0.00 0.05 0.00 14 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 15 1 0.17 -0.19 -0.48 0.17 -0.18 -0.47 0.02 -0.02 -0.06 16 1 -0.03 -0.42 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.79534 521.87076 800.11307 X 0.99977 -0.00001 -0.02153 Y 0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10825 Rotational constants (GHZ): 4.34046 3.45821 2.25561 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.9 (Joules/Mol) 88.20050 (Kcal/Mol) Vibrational temperatures: 195.90 289.93 408.40 539.57 582.94 (Kelvin) 706.45 848.94 901.71 1001.37 1125.56 1172.53 1232.43 1311.13 1366.82 1397.53 1415.78 1430.66 1456.39 1463.05 1597.09 1603.38 1807.03 1813.29 1843.07 1908.71 2092.34 2147.84 2178.23 2255.52 2320.65 2326.13 4535.59 4549.29 4550.55 4561.01 4566.78 4571.12 4659.64 4667.99 4671.39 4694.60 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.140556 Thermal correction to Enthalpy= 0.140556 Thermal correction to Gibbs Free Energy= 0.140556 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.403329 Sum of electronic and thermal Enthalpies= -234.403329 Sum of electronic and thermal Free Energies= -234.403329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.201 5.962 -52.717 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.784 Vibrational 88.201 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.258299 -30.528361 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.289728D-04 -4.538009 -10.449151 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000484 0.000001740 -0.000000899 2 6 -0.000003101 -0.000001060 -0.000001703 3 1 0.000000068 -0.000000917 -0.000000166 4 1 0.000000852 0.000000443 -0.000000342 5 6 -0.000000135 0.000002369 0.000000168 6 1 -0.000000085 0.000000041 -0.000000187 7 1 0.000000359 0.000000616 0.000000923 8 6 0.000001738 -0.000002185 -0.000001758 9 1 -0.000000225 0.000000306 0.000000760 10 1 -0.000000497 -0.000000958 0.000000631 11 6 0.000001345 -0.000001291 0.000000806 12 1 0.000000320 0.000000050 0.000001422 13 1 -0.000000208 -0.000000551 -0.000000525 14 6 -0.000000298 0.000001095 0.000000959 15 1 0.000000269 0.000000358 0.000000808 16 1 0.000000083 -0.000000056 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003101 RMS 0.000001027 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\13-Feb-201 4\0\\# opt=(calcall,ts,tight,noeigen) freq b3lyp/6-31g(d) geom=connect ivity int=ultrafine scf=conver=9 temperature=0.0001\\Title Card Requir ed\\0,1\C,1.322737,0.70355,0.28997\C,1.322667,-0.70367,0.289965\H,1.87 0393,1.213431,1.081285\H,1.870256,-1.21361,1.081287\C,-1.576574,-0.692 973,0.227365\H,-2.075565,-1.235656,-0.570452\H,-1.473925,-1.235963,1.1 60146\C,-1.576534,0.693095,0.227366\H,-2.075462,1.23581,-0.570469\H,-1 .473825,1.236089,1.160138\C,0.446886,-1.437123,-0.489748\H,0.126303,-1 .067957,-1.457204\H,0.393907,-2.517499,-0.379315\C,0.447043,1.437104,- 0.48974\H,0.1264,1.06797,-1.457187\H,0.394166,2.517484,-0.379292\\Vers ion=ES64L-G09RevD.01\State=1-A\HF=-234.5438856\RMSD=8.418e-10\RMSF=1.0 27e-06\ZeroPoint=0.1405564\Thermal=0.1405564\Dipole=-0.1551865,0.00000 01,-0.002568\DipoleDeriv=-0.1912246,-0.0944209,0.1412544,0.0948038,-0. 0028596,0.0457603,0.1009604,0.2135488,0.0122008,-0.191281,0.0944488,0. 1412518,-0.0947701,-0.0028715,-0.0457765,0.1009404,-0.2135684,0.012202 6,0.0382709,-0.0214067,-0.0791849,-0.0472322,0.0059633,-0.053497,-0.13 00458,-0.0846453,-0.0289057,0.0382871,0.0213983,-0.0791757,0.0472264,0 .0059561,0.053504,-0.1300388,0.0846597,-0.0289074,-0.1326258,-0.043730 1,0.0525876,0.0867187,0.0370538,-0.006221,0.1055835,-0.0452411,0.07066 04,0.0365066,-0.0824339,-0.0612566,-0.0634268,0.0030577,-0.0292609,-0. 0440063,-0.0309658,-0.0266765,0.0384554,-0.0061596,-0.0138696,-0.03655 28,-0.0026884,0.0471536,-0.0146008,0.0571405,-0.0512481,-0.1326681,0.0 437499,0.0526003,-0.0866842,0.0370649,0.0062131,0.1056051,0.045224,0.0 706596,0.0365231,0.0824238,-0.0612537,0.0634192,0.0030448,0.0292655,-0 .0440082,0.0309728,-0.0266797,0.0384682,0.0061525,-0.0138775,0.0365477 ,-0.0026913,-0.0471504,-0.0146095,-0.0571352,-0.0512429,0.0866508,-0.0 493434,0.0234617,0.0157839,0.0897506,-0.034405,0.0079532,0.0393561,0.0 247824,0.0505513,0.0253563,-0.0464224,0.0235637,-0.0071276,0.0643446,- 0.0232523,0.0137455,-0.0568358,0.0734561,0.0448322,-0.0165773,-0.00780 09,-0.1231376,-0.00118,-0.0025926,-0.018938,0.0560251,0.0866293,0.0493 423,0.0234754,-0.0158099,0.0897378,0.034411,0.0079583,-0.0393407,0.024 7691,0.0505517,-0.0253602,-0.0464338,-0.0235666,-0.0071225,-0.0643408, -0.023258,-0.0137466,-0.0568309,0.0734489,-0.0448494,-0.0165795,0.0077 802,-0.1231306,0.0011794,-0.0025887,0.0189337,0.056027\Polar=76.076287 4,0.0003402,80.7418993,6.7811101,-0.0004001,50.5298833\PG=C01 [X(C6H10 )]\NImag=1\\0.39062377,-0.03047571,0.66640594,0.28453132,0.02217494,0. 47263967,-0.07695317,0.01726443,-0.03216957,0.39062625,-0.01728852,-0. 31127148,-0.03436812,0.03050170,0.66639657,-0.03216613,0.03437007,-0.1 0437328,0.28452671,-0.02220831,0.47264164,-0.11495867,-0.05770514,-0.1 0935424,0.00262176,-0.00183174,0.00077721,0.11397253,-0.06015844,-0.11 744972,-0.09507325,-0.01804174,-0.01246734,-0.02487682,0.06629908,0.12 477146,-0.11167594,-0.09873281,-0.19186265,-0.00011676,0.00431219,0.00 157167,0.12456792,0.10153275,0.20038930,0.00262363,0.00183060,0.000779 68,-0.11494276,0.05770390,-0.10934371,-0.00208477,-0.00001480,0.002192 84,0.11395518,0.01803984,-0.01246965,0.02487693,0.06015755,-0.11746277 ,0.09508673,0.00001513,0.00111152,-0.00031084,-0.06629734,0.12478617,- 0.00011693,-0.00431263,0.00157191,-0.11166594,0.09874704,-0.19186648,0 .00219282,0.00031062,-0.00035656,0.12455680,-0.10154803,0.20039294,-0. 01387361,0.03170561,-0.01118646,-0.03231053,-0.03924997,-0.01447543,-0 .00101129,0.00040545,0.00076148,-0.00160137,-0.00030723,0.00116005,0.1 5556026,0.01622469,-0.04521706,0.01804577,0.02457908,0.04339799,0.0200 3450,0.00240941,-0.00025835,-0.00141982,0.00204577,0.00028394,-0.00167 533,0.12010811,0.66765883,0.00079580,-0.01148865,0.00622262,0.00496455 ,0.01047498,0.00403502,0.00047161,-0.00004861,-0.00020876,0.00044775,0 .00012451,-0.00070017,0.16894240,-0.04258985,0.59490243,0.00049397,-0. 00492156,0.00195491,0.00157061,0.00398477,0.00267115,0.00030115,0.0000 4698,-0.00016029,0.00030512,0.00015534,-0.00019797,-0.08684879,-0.0807 1804,-0.11091526,0.09549720,0.00028102,0.00085381,-0.00025996,-0.00039 231,-0.00085365,-0.00019725,-0.00005382,-0.00003241,0.00005208,-0.0000 6329,0.00003494,0.00007988,-0.06993024,-0.12101207,-0.09804236,0.07268 608,0.12936967,-0.00065253,0.00274032,-0.00108920,-0.00064507,-0.00248 914,-0.00099516,-0.00013132,0.00004900,0.00009408,-0.00017934,-0.00002 577,0.00031568,-0.10806965,-0.09724837,-0.21020525,0.11109240,0.111750 87,0.21897971,0.00196895,-0.00494015,0.00130837,0.00275424,0.00582192, 0.00389840,0.00017294,-0.00008231,-0.00011944,0.00010575,0.00010859,-0 .00027355,-0.02772577,-0.00200502,-0.03409980,-0.00022017,0.00850672,- 0.01150102,0.03481136,-0.00014189,0.00064451,-0.00021122,-0.00087831,- 0.00080068,-0.00061429,-0.00009330,-0.00002286,0.00000053,-0.00003984, 0.00009050,0.00006158,0.00680463,-0.12332520,0.12328093,-0.00000219,0. 00886706,-0.01408934,-0.01346309,0.13182736,-0.00025281,0.00154541,-0. 00038111,-0.00150605,-0.00147015,0.00068601,-0.00004855,-0.00002779,0. 00002318,0.00015783,0.00001579,0.00000938,-0.03644713,0.12917926,-0.27 395778,-0.00042320,0.01092991,-0.01511503,0.03536188,-0.13462558,0.283 23767,-0.03230548,0.03925508,-0.01447570,-0.01387778,-0.03170597,-0.01 118720,-0.00160138,0.00030739,0.00116006,-0.00101156,-0.00040532,0.000 76160,-0.07290616,0.04349014,-0.01204417,0.00554040,-0.01396583,-0.000 77383,0.00571116,0.00537908,-0.00078781,0.15553957,-0.02457058,0.04339 672,-0.02003233,-0.01622875,-0.04521227,-0.01804531,-0.00204547,0.0002 8414,0.00167515,-0.00240946,-0.00025807,0.00141981,-0.04351174,-0.3796 5517,0.01508675,0.00921445,-0.01410503,-0.00211473,0.00737638,-0.01401 645,-0.00371106,-0.12006357,0.66768118,0.00496282,-0.01047442,0.004034 33,0.00079663,0.01148760,0.00622247,0.00044767,-0.00012453,-0.00070011 ,0.00047157,0.00004855,-0.00020871,-0.01204531,-0.01508419,-0.10493139 ,-0.00029042,-0.02596734,0.00360633,-0.00055135,0.02856655,0.00419443, 0.16894587,0.04257536,0.59490539,0.00157011,-0.00398469,0.00267090,0.0 0049436,0.00492135,0.00195484,0.00030508,-0.00015537,-0.00019795,0.000 30114,-0.00004701,-0.00016027,0.00554072,-0.00921492,-0.00028933,-0.00 408038,0.00094609,0.00241357,0.00584673,-0.00185940,-0.00124011,-0.086 83211,0.08071055,-0.11090487,0.09547958,0.00039207,-0.00085332,0.00019 698,-0.00028098,0.00085338,0.00025980,0.00006327,0.00003494,-0.0000798 7,0.00005378,-0.00003241,-0.00005207,0.01396370,-0.01410502,0.02596780 ,-0.00094556,0.00170182,0.00010542,0.00120195,-0.00518717,-0.00108485, 0.06992396,-0.12102275,0.09805167,-0.07267993,0.12937953,-0.00064479,0 .00248909,-0.00099502,-0.00065275,-0.00274013,-0.00108919,-0.00017931, 0.00002579,0.00031566,-0.00013132,-0.00004899,0.00009407,-0.00077369,0 .00211443,0.00360651,0.00241345,-0.00010564,0.00036220,-0.00204851,0.0 0012967,0.00188565,-0.10806025,0.09725814,-0.21021238,0.11108181,-0.11 176031,0.21898643,0.00275353,-0.00582241,0.00389833,0.00196950,0.00494 008,0.00130846,0.00010574,-0.00010859,-0.00027353,0.00017299,0.0000822 8,-0.00011946,0.00571076,-0.00737717,-0.00055287,0.00584663,-0.0012026 8,-0.00204859,-0.00447552,0.00078635,0.00161335,-0.02772629,0.00199420 ,-0.03411395,-0.00022087,-0.00850584,-0.01149910,0.03481307,0.00087792 ,-0.00080035,0.00061401,0.00014181,0.00064409,0.00021112,0.00003985,0. 00009050,-0.00006156,0.00009329,-0.00002288,-0.00000052,-0.00538092,-0 .01401522,-0.02856585,0.00185866,-0.00518714,-0.00012954,-0.00078585,0 .00176558,0.00041487,-0.00681438,-0.12332857,-0.12328038,0.00000301,0. 00886787,0.01409002,0.01347301,0.13182867,-0.00150583,0.00147030,0.000 68594,-0.00025297,-0.00154537,-0.00038111,0.00015779,-0.00001581,0.000 00938,-0.00004856,0.00002780,0.00002318,-0.00078773,0.00371120,0.00419 459,-0.00124009,0.00108500,0.00188567,0.00161343,-0.00041503,0.0009574 1,-0.03646095,-0.12917828,-0.27395446,-0.00042429,-0.01093024,-0.01511 475,0.03537661,0.13462491,0.28323366,0.01688018,-0.06773117,0.02066523 ,-0.16740428,-0.05477290,-0.12176274,0.00591138,0.00166446,-0.00288468 ,-0.00306163,-0.00856975,-0.01070870,0.05709790,-0.06921204,-0.0184505 3,-0.01366926,0.00259076,0.00718380,-0.01433696,0.00241878,0.00276254, 0.02935045,0.06106603,-0.01139020,-0.00533412,-0.00094843,0.00337160,- 0.00577933,-0.00094806,0.00091115,0.23134890,-0.01750713,-0.03498026,- 0.01647276,-0.11616379,-0.18769669,-0.09120008,0.00077536,-0.00551842, -0.00038242,0.01037583,0.01005913,0.00878833,-0.01228576,-0.00875445,0 .00411170,-0.00117845,0.00101876,0.00110438,-0.00132899,0.00090800,0.0 0002095,0.00515503,-0.00374492,-0.00282610,-0.00031598,-0.00073975,-0. 00038981,0.00059710,-0.00064198,0.00044617,0.12419027,0.66361439,0.003 47660,-0.02075630,0.01272697,-0.14200785,-0.07736905,-0.19611239,-0.00 241649,0.00172066,0.00274914,-0.01618269,-0.01541668,-0.01221412,-0.00 051175,0.00149146,-0.01343867,-0.00361980,0.00023270,0.00071697,0.0079 3374,-0.00235089,-0.00230381,0.00183706,0.00168423,-0.00292056,-0.0003 8479,0.00028407,0.00019223,-0.00046887,-0.00004403,0.00028770,0.248139 74,-0.02356590,0.55040135,-0.00461976,0.00769267,0.00020593,-0.0102856 5,0.00069619,-0.02341776,-0.00060270,0.00016536,0.00048067,0.00230262, -0.00338318,-0.00611800,-0.01314163,0.00818874,0.01078481,0.00012536,- 0.00004148,0.00069170,-0.00023578,0.00020936,-0.00001496,-0.00368506,- 0.00697923,0.00219432,0.00038637,0.00015924,-0.00033463,0.00079281,-0. 00007150,-0.00025003,-0.04596011,0.02461808,-0.08108556,0.06694578,0.0 0161924,-0.00330403,0.00109071,-0.00165969,0.01436204,-0.01321395,-0.0 0010621,0.00012642,0.00041473,-0.00318933,-0.00095971,-0.00076063,0.00 463075,-0.00249513,-0.00300184,-0.00078908,0.00015663,-0.00006868,0.00 003663,-0.00013362,-0.00022561,0.00149166,0.00171969,-0.00117188,0.000 02504,-0.00002959,0.00008809,-0.00016511,-0.00001649,0.00008921,0.0206 1628,-0.09250883,0.09162028,-0.02911318,0.09246067,0.00187193,-0.00155 989,0.00098726,-0.00280549,0.01143283,-0.00967448,0.00031518,-0.000160 47,-0.00015723,-0.00312783,-0.00176289,0.00121763,0.00705091,-0.005446 31,-0.00567131,-0.00047515,0.00037355,0.00110146,-0.00008229,0.0000952 6,0.00029701,0.00270322,0.00445513,-0.00077120,-0.00021313,-0.00009058 ,0.00013107,-0.00045586,0.00001479,0.00013827,-0.09576418,0.09257375,- 0.28050860,0.09467316,-0.09964803,0.29140982,0.00052054,-0.00017046,-0 .00727209,0.00294859,-0.02392316,0.00361578,0.00024489,-0.00146406,-0. 00021778,-0.00261789,0.00081805,0.00331134,0.00091571,0.00540044,-0.00 132445,0.00006335,0.00001490,-0.00046461,0.00075400,0.00003040,0.00017 268,-0.00106828,-0.00016655,0.00046570,0.00002257,0.00016546,0.0000474 1,-0.00014472,0.00017044,-0.00000870,-0.03851895,-0.01041989,-0.009060 90,0.00117708,0.00866289,-0.00081407,0.03609865,-0.00295678,0.00042354 ,-0.00111209,0.00216209,-0.01201967,0.00390138,0.00003386,-0.00073745, 0.00009666,0.00061521,0.00096855,-0.00092934,-0.00041494,-0.00024107,0 .00059693,0.00035970,-0.00009655,0.00005594,0.00008323,0.00000834,-0.0 0041963,-0.00011148,-0.00024325,-0.00009516,0.00004247,0.00005363,-0.0 0005818,0.00009854,0.00003316,0.00000606,-0.01851859,-0.33654035,0.033 94089,-0.00077454,-0.00722062,-0.00033240,0.01923766,0.35530554,-0.004 54655,-0.00196228,0.00173456,0.00072965,-0.01854352,0.00388567,-0.0001 6520,-0.00070643,0.00014487,0.00267346,-0.00021348,-0.00101538,0.00068 721,-0.00407659,0.00030695,-0.00022004,0.00012423,0.00006105,-0.000451 60,-0.00001092,-0.00004951,0.00115441,0.00089514,-0.00046282,0.0000084 1,-0.00013776,-0.00004189,-0.00006347,-0.00015344,0.00009052,-0.011156 95,0.03362038,-0.05468683,0.00130662,0.02667977,0.00025920,0.01061304, -0.03515202,0.05030265,-0.16738934,0.05477549,-0.12175651,0.01688837,0 .06772430,0.02066650,-0.00306207,0.00857143,-0.01071006,0.00591122,-0. 00166564,-0.00288463,0.02934685,-0.06106496,-0.01139052,-0.00533411,0. 00094882,0.00337168,-0.00577897,0.00094839,0.00091104,0.05709888,0.069 20106,-0.01844776,-0.01366762,-0.00258920,0.00718288,-0.01433669,-0.00 241759,0.00276247,-0.05257022,-0.00582747,-0.00668849,0.00661746,-0.00 246009,-0.00322572,-0.00057152,0.00013771,-0.00100018,0.23133300,0.116 16489,-0.18771868,0.09121568,0.01750119,-0.03498978,0.01647034,-0.0103 7445,0.01005933,-0.00878712,-0.00077662,-0.00551810,0.00038270,-0.0051 5789,-0.00373770,0.00282693,0.00031648,-0.00073991,0.00038950,-0.00059 652,-0.00064201,-0.00044626,0.01227884,-0.00876090,-0.00410935,0.00117 949,0.00101879,-0.00110499,0.00133009,0.00090800,-0.00002108,0.0058326 4,-0.00391443,0.00530986,-0.00090675,-0.00066502,0.00075517,0.00159031 ,0.00010517,-0.00023521,-0.12414864,0.66364129,-0.14200102,0.07738602, -0.19611341,0.00347903,0.02075682,0.01272787,-0.01618081,0.01541845,-0 .01221430,-0.00241659,-0.00172049,0.00274899,0.00183777,-0.00168575,-0 .00292068,-0.00038492,-0.00028403,0.00019228,-0.00046898,0.00004408,0. 00028773,-0.00051055,-0.00148965,-0.01343758,-0.00361968,-0.00023236,0 .00071691,0.00793292,0.00234991,-0.00230352,-0.00669012,-0.00530913,-0 .00385415,0.00050913,-0.00284574,0.00030981,0.00053076,-0.00037313,-0. 00134526,0.24814870,0.02354135,0.55039978,-0.01028560,-0.00069338,-0.0 2341592,-0.00462066,-0.00769262,0.00020584,0.00230344,0.00338279,-0.00 611803,-0.00060273,-0.00016528,0.00048064,-0.00368507,0.00697952,0.002 19450,0.00038639,-0.00015926,-0.00033465,0.00079282,0.00007145,-0.0002 5003,-0.01314223,-0.00818807,0.01078398,0.00012521,0.00004142,0.000691 76,-0.00023553,-0.00020920,-0.00001504,0.00661799,0.00090605,0.0005092 5,0.00066131,0.00034591,-0.00005363,-0.00047810,0.00011372,0.00042821, -0.04596853,-0.02462495,-0.08110104,0.06695490,0.00166275,0.01436215,0 .01321663,-0.00161906,-0.00330306,-0.00109077,0.00318905,-0.00096045,0 .00076129,0.00010627,0.00012642,-0.00041476,-0.00149124,0.00171903,0.0 0117157,-0.00002511,-0.00002956,-0.00008803,0.00016505,-0.00001652,-0. 00008919,-0.00462942,-0.00249394,0.00300043,0.00078899,0.00015659,0.00 006869,-0.00003655,-0.00013358,0.00022556,0.00245941,-0.00066550,0.002 84565,-0.00034613,-0.00177391,-0.00079735,-0.00005420,0.00028149,-0.00 015630,-0.02062361,-0.09250462,-0.09161262,0.02911809,0.09245499,-0.00 280715,-0.01143284,-0.00967436,0.00187227,0.00155978,0.00098719,-0.003 12777,0.00176324,0.00121777,0.00031522,0.00016044,-0.00015724,0.002703 11,-0.00445535,-0.00077135,-0.00021321,0.00009059,0.00013111,-0.000455 84,-0.00001476,0.00013826,0.00705107,0.00544576,-0.00567083,-0.0004751 4,-0.00037350,0.00110147,-0.00008242,-0.00009527,0.00029702,-0.0032259 7,-0.00075483,0.00031000,-0.00005358,0.00079733,0.00042982,0.00040295, -0.00009749,0.00050146,-0.09577926,-0.09256420,-0.28050700,0.09468990, 0.09963864,0.29140761,0.00295093,0.02392080,0.00361583,0.00052114,0.00 017068,-0.00727193,-0.00261803,-0.00081763,0.00331150,0.00024507,0.001 46396,-0.00021780,-0.00106799,0.00016625,0.00046552,0.00002251,-0.0001 6547,0.00004745,-0.00014477,-0.00017042,-0.00000868,0.00091588,-0.0053 9926,-0.00132470,0.00006323,-0.00001490,-0.00046456,0.00075392,-0.0000 3049,0.00017274,-0.00057195,-0.00159026,0.00053078,-0.00047809,0.00005 430,0.00040294,0.00065408,-0.00010785,0.00000297,-0.03851673,0.0103918 8,-0.00906459,0.00117638,-0.00866429,-0.00081419,0.03609442,-0.0021633 9,-0.01202213,-0.00390193,0.00295679,0.00042332,0.00111283,-0.00061488 ,0.00096869,0.00092905,-0.00003397,-0.00073758,-0.00009664,0.00011167, -0.00024334,0.00009507,-0.00004248,0.00005364,0.00005818,-0.00009853,0 .00003317,-0.00000606,0.00041479,-0.00024041,-0.00059682,-0.00035968,- 0.00009654,-0.00005587,-0.00008330,0.00000834,0.00041960,-0.00013768,0 .00010532,0.00037306,-0.00011364,0.00028149,0.00009745,0.00010777,-0.0 0008046,0.00002843,0.01849000,-0.33654144,-0.03394372,0.00077382,-0.00 721953,0.00033247,-0.01920729,0.35530745,0.00073120,0.01854368,0.00388 578,-0.00454639,0.00196254,0.00173455,0.00267349,0.00021321,-0.0010154 4,-0.00016512,0.00070642,0.00014487,0.00115424,-0.00089505,-0.00046276 ,0.00000843,0.00013776,-0.00004190,-0.00006344,0.00015344,0.00009051,0 .00068715,0.00407590,0.00030710,-0.00021997,-0.00012421,0.00006103,-0. 00045157,0.00001094,-0.00004950,-0.00099998,0.00023538,-0.00134523,0.0 0042820,0.00015625,0.00050147,0.00000293,-0.00002842,0.00031475,-0.011 16015,-0.03362332,-0.05468747,0.00130424,-0.02667943,0.00025908,0.0106 1672,0.03515490,0.05030315\\0.00000048,-0.00000174,0.00000090,0.000003 10,0.00000106,0.00000170,-0.00000007,0.00000092,0.00000017,-0.00000085 ,-0.00000044,0.00000034,0.00000014,-0.00000237,-0.00000017,0.00000008, -0.00000004,0.00000019,-0.00000036,-0.00000062,-0.00000092,-0.00000174 ,0.00000218,0.00000176,0.00000022,-0.00000031,-0.00000076,0.00000050,0 .00000096,-0.00000063,-0.00000135,0.00000129,-0.00000081,-0.00000032,- 0.00000005,-0.00000142,0.00000021,0.00000055,0.00000052,0.00000030,-0. 00000109,-0.00000096,-0.00000027,-0.00000036,-0.00000081,-0.00000008,0 .00000006,0.00000090\\\@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 14 minutes 30.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:15:20 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,7=10,10=4,11=1,29=7,30=1,38=1,40=1,112=-100/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 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=1,7=10,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.322737,0.70355,0.28997 C,0,1.322667,-0.70367,0.289965 H,0,1.870393,1.213431,1.081285 H,0,1.870256,-1.21361,1.081287 C,0,-1.576574,-0.692973,0.227365 H,0,-2.075565,-1.235656,-0.570452 H,0,-1.473925,-1.235963,1.160146 C,0,-1.576534,0.693095,0.227366 H,0,-2.075462,1.23581,-0.570469 H,0,-1.473825,1.236089,1.160138 C,0,0.446886,-1.437123,-0.489748 H,0,0.126303,-1.067957,-1.457204 H,0,0.393907,-2.517499,-0.379315 C,0,0.447043,1.437104,-0.48974 H,0,0.1264,1.06797,-1.457187 H,0,0.394166,2.517484,-0.379292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3831 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0863 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0842 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.3861 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.2721 calculate D2E/DX2 analytically ! ! R10 R(5,12) 2.4245 calculate D2E/DX2 analytically ! ! R11 R(6,12) 2.3796 calculate D2E/DX2 analytically ! ! R12 R(8,9) 1.0863 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R15 R(8,15) 2.4245 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.084 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0873 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.084 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9179 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 122.0289 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 118.6655 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 117.9178 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 122.0284 calculate D2E/DX2 analytically ! ! A6 A(4,2,11) 118.6657 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 115.1616 calculate D2E/DX2 analytically ! ! A8 A(6,5,8) 119.973 calculate D2E/DX2 analytically ! ! A9 A(6,5,11) 90.7829 calculate D2E/DX2 analytically ! ! A10 A(7,5,8) 120.0546 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 91.3291 calculate D2E/DX2 analytically ! ! A12 A(7,5,12) 116.9893 calculate D2E/DX2 analytically ! ! A13 A(8,5,11) 109.1166 calculate D2E/DX2 analytically ! ! A14 A(8,5,12) 98.8962 calculate D2E/DX2 analytically ! ! A15 A(5,8,9) 119.9731 calculate D2E/DX2 analytically ! ! A16 A(5,8,10) 120.0553 calculate D2E/DX2 analytically ! ! A17 A(5,8,14) 109.1155 calculate D2E/DX2 analytically ! ! A18 A(5,8,15) 98.8959 calculate D2E/DX2 analytically ! ! A19 A(9,8,10) 115.1623 calculate D2E/DX2 analytically ! ! A20 A(9,8,14) 90.7824 calculate D2E/DX2 analytically ! ! A21 A(9,8,15) 74.6359 calculate D2E/DX2 analytically ! ! A22 A(10,8,14) 91.3274 calculate D2E/DX2 analytically ! ! A23 A(10,8,15) 116.9872 calculate D2E/DX2 analytically ! ! A24 A(2,11,5) 102.2575 calculate D2E/DX2 analytically ! ! A25 A(2,11,12) 120.6515 calculate D2E/DX2 analytically ! ! A26 A(2,11,13) 120.0348 calculate D2E/DX2 analytically ! ! A27 A(5,11,13) 104.4765 calculate D2E/DX2 analytically ! ! A28 A(12,11,13) 114.4962 calculate D2E/DX2 analytically ! ! A29 A(6,12,11) 85.2429 calculate D2E/DX2 analytically ! ! A30 A(1,14,8) 102.2565 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 120.6516 calculate D2E/DX2 analytically ! ! A32 A(1,14,16) 120.0351 calculate D2E/DX2 analytically ! ! A33 A(8,14,16) 104.4771 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.4968 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0012 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,11) 166.3652 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) -166.3646 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,11) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,8) 57.9133 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) -33.1062 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) 172.8178 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,8) -108.3545 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) 160.626 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 6.55 calculate D2E/DX2 analytically ! ! D11 D(1,2,11,5) -57.9141 calculate D2E/DX2 analytically ! ! D12 D(1,2,11,12) 33.1085 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) -172.8184 calculate D2E/DX2 analytically ! ! D14 D(4,2,11,5) 108.3519 calculate D2E/DX2 analytically ! ! D15 D(4,2,11,12) -160.6255 calculate D2E/DX2 analytically ! ! D16 D(4,2,11,13) -6.5523 calculate D2E/DX2 analytically ! ! D17 D(6,5,8,9) -0.0022 calculate D2E/DX2 analytically ! ! D18 D(6,5,8,10) 154.2597 calculate D2E/DX2 analytically ! ! D19 D(6,5,8,14) -102.5097 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,15) -77.3336 calculate D2E/DX2 analytically ! ! D21 D(7,5,8,9) -154.2602 calculate D2E/DX2 analytically ! ! D22 D(7,5,8,10) 0.0018 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,14) 103.2324 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,15) 128.4084 calculate D2E/DX2 analytically ! ! D25 D(11,5,8,9) 102.5066 calculate D2E/DX2 analytically ! ! D26 D(11,5,8,10) -103.2314 calculate D2E/DX2 analytically ! ! D27 D(11,5,8,14) -0.0008 calculate D2E/DX2 analytically ! ! D28 D(11,5,8,15) 25.1752 calculate D2E/DX2 analytically ! ! D29 D(12,5,8,9) 77.3305 calculate D2E/DX2 analytically ! ! D30 D(12,5,8,10) -128.4075 calculate D2E/DX2 analytically ! ! D31 D(12,5,8,14) -25.1769 calculate D2E/DX2 analytically ! ! D32 D(12,5,8,15) -0.0009 calculate D2E/DX2 analytically ! ! D33 D(6,5,11,2) 171.7277 calculate D2E/DX2 analytically ! ! D34 D(6,5,11,13) -62.463 calculate D2E/DX2 analytically ! ! D35 D(7,5,11,2) -73.0809 calculate D2E/DX2 analytically ! ! D36 D(7,5,11,13) 52.7284 calculate D2E/DX2 analytically ! ! D37 D(8,5,11,2) 49.483 calculate D2E/DX2 analytically ! ! D38 D(8,5,11,13) 175.2923 calculate D2E/DX2 analytically ! ! D39 D(11,6,12,5) -49.436 calculate D2E/DX2 analytically ! ! D40 D(5,8,14,1) -49.4813 calculate D2E/DX2 analytically ! ! D41 D(5,8,14,16) -175.2908 calculate D2E/DX2 analytically ! ! D42 D(9,8,14,1) -171.7256 calculate D2E/DX2 analytically ! ! D43 D(9,8,14,16) 62.4648 calculate D2E/DX2 analytically ! ! D44 D(10,8,14,1) 73.0823 calculate D2E/DX2 analytically ! ! D45 D(10,8,14,16) -52.7272 calculate D2E/DX2 analytically ! ! D46 D(2,11,12,6) -122.0924 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,6) 82.4871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322737 0.703550 0.289970 2 6 0 1.322667 -0.703670 0.289965 3 1 0 1.870393 1.213431 1.081285 4 1 0 1.870256 -1.213610 1.081287 5 6 0 -1.576574 -0.692973 0.227365 6 1 0 -2.075565 -1.235656 -0.570452 7 1 0 -1.473925 -1.235963 1.160146 8 6 0 -1.576534 0.693095 0.227366 9 1 0 -2.075462 1.235810 -0.570469 10 1 0 -1.473825 1.236089 1.160138 11 6 0 0.446886 -1.437123 -0.489748 12 1 0 0.126303 -1.067957 -1.457204 13 1 0 0.393907 -2.517499 -0.379315 14 6 0 0.447043 1.437104 -0.489740 15 1 0 0.126400 1.067970 -1.457187 16 1 0 0.394166 2.517484 -0.379292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407220 0.000000 3 H 1.089075 2.145103 0.000000 4 H 2.145102 1.089074 2.427041 0.000000 5 C 3.218726 2.899936 4.030526 3.588995 0.000000 6 H 4.006158 3.545604 4.929183 4.277643 1.086282 7 H 3.512867 2.976823 4.146108 3.345185 1.084184 8 C 2.899966 3.218732 3.589043 4.030517 1.386068 9 H 3.545619 4.006147 4.277682 4.929163 2.146074 10 H 2.976835 3.512867 3.345224 4.146097 2.145205 11 C 2.440811 1.383076 3.394106 2.131687 2.272092 12 H 2.760853 2.148625 3.832820 3.083265 2.424495 13 H 3.418453 2.144879 4.270035 2.452160 2.753135 14 C 1.383072 2.440814 2.131683 3.394105 3.024317 15 H 2.148623 2.760852 3.083263 3.832818 2.973005 16 H 2.144880 3.418458 2.452159 4.270035 3.815610 6 7 8 9 10 6 H 0.000000 7 H 1.832195 0.000000 8 C 2.146072 2.145197 0.000000 9 H 2.471466 3.076774 1.086282 0.000000 10 H 3.076777 2.472052 1.084184 1.832203 0.000000 11 C 2.531770 2.540104 3.024287 3.676048 3.682026 12 H 2.379638 3.072373 2.973001 3.307780 3.836602 13 H 2.788897 2.738808 3.815575 4.496849 4.466292 14 C 3.676100 3.682055 2.272148 2.531811 2.540126 15 H 3.307815 3.836610 2.424507 2.379629 3.072356 16 H 4.496907 4.466318 2.753196 2.788960 2.738833 11 12 13 14 15 11 C 0.000000 12 H 1.083987 0.000000 13 H 1.087297 1.826097 0.000000 14 C 2.874227 2.704476 3.956501 0.000000 15 H 2.704467 2.135927 3.753526 1.083986 0.000000 16 H 3.956501 3.753536 5.034983 1.087297 1.826102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322736 -0.703551 -0.289970 2 6 0 1.322668 0.703669 -0.289965 3 1 0 1.870392 -1.213433 -1.081285 4 1 0 1.870257 1.213608 -1.081287 5 6 0 -1.576573 0.692975 -0.227365 6 1 0 -2.075564 1.235658 0.570452 7 1 0 -1.473924 1.235964 -1.160146 8 6 0 -1.576535 -0.693093 -0.227366 9 1 0 -2.075463 -1.235808 0.570469 10 1 0 -1.473826 -1.236088 -1.160138 11 6 0 0.446888 1.437122 0.489748 12 1 0 0.126304 1.067957 1.457204 13 1 0 0.393910 2.517499 0.379315 14 6 0 0.447042 -1.437105 0.489740 15 1 0 0.126399 -1.067970 1.457187 16 1 0 0.394163 -2.517484 0.379292 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3404556 3.4582148 2.2556077 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9839068450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629511. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885630 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.15D-08 4.91D-05. 17 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.93D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 260 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) (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 -- -10.18530 -10.18529 -10.18098 -10.18039 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73932 -0.71079 -0.61714 Alpha occ. eigenvalues -- -0.57582 -0.51484 -0.48500 -0.45842 -0.42155 Alpha occ. eigenvalues -- -0.40124 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22110 -0.21893 Alpha virt. eigenvalues -- -0.00859 0.01958 0.09611 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14674 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25003 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43183 0.46605 0.50500 0.52391 Alpha virt. eigenvalues -- 0.55562 0.57713 0.58425 0.61580 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65791 0.67246 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74529 0.82102 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86720 0.88481 0.89386 0.93855 0.95410 Alpha virt. eigenvalues -- 0.96127 0.98969 1.00755 1.05967 1.07045 Alpha virt. eigenvalues -- 1.11177 1.16085 1.23216 1.28855 1.38671 Alpha virt. eigenvalues -- 1.39794 1.49551 1.52973 1.60926 1.61228 Alpha virt. eigenvalues -- 1.73962 1.76502 1.82972 1.92179 1.93229 Alpha virt. eigenvalues -- 1.96101 1.97577 1.99285 2.03561 2.05344 Alpha virt. eigenvalues -- 2.09031 2.13053 2.19524 2.19776 2.25199 Alpha virt. eigenvalues -- 2.27785 2.27832 2.43191 2.52853 2.57658 Alpha virt. eigenvalues -- 2.60460 2.60923 2.67122 2.70070 2.87022 Alpha virt. eigenvalues -- 3.04998 4.12013 4.22897 4.27926 4.28740 Alpha virt. eigenvalues -- 4.43253 4.53695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789084 0.546452 0.369502 -0.045292 -0.022227 0.000524 2 C 0.546452 4.789094 -0.045292 0.369503 -0.013614 0.000309 3 H 0.369502 -0.045292 0.617438 -0.008001 -0.000100 0.000006 4 H -0.045292 0.369503 -0.008001 0.617437 0.000600 -0.000044 5 C -0.022227 -0.013614 -0.000100 0.000600 5.023108 0.376817 6 H 0.000524 0.000309 0.000006 -0.000044 0.376817 0.570647 7 H 0.000449 -0.002514 -0.000006 0.000400 0.382182 -0.042358 8 C -0.013610 -0.022229 0.000600 -0.000100 0.570246 -0.038183 9 H 0.000309 0.000524 -0.000044 0.000006 -0.038183 -0.008124 10 H -0.002514 0.000449 0.000400 -0.000006 -0.034303 0.004827 11 C -0.043039 0.564512 0.006652 -0.059614 0.090651 -0.008632 12 H -0.013401 -0.029617 -0.000012 0.005452 -0.013438 -0.002768 13 H 0.005467 -0.026900 -0.000159 -0.007308 -0.004600 0.000387 14 C 0.564515 -0.043039 -0.059614 0.006652 -0.014201 0.000869 15 H -0.029618 -0.013401 0.005452 -0.000012 -0.006339 0.000433 16 H -0.026900 0.005467 -0.007308 -0.000159 0.000938 -0.000025 7 8 9 10 11 12 1 C 0.000449 -0.013610 0.000309 -0.002514 -0.043039 -0.013401 2 C -0.002514 -0.022229 0.000524 0.000449 0.564512 -0.029617 3 H -0.000006 0.000600 -0.000044 0.000400 0.006652 -0.000012 4 H 0.000400 -0.000100 0.000006 -0.000006 -0.059614 0.005452 5 C 0.382182 0.570246 -0.038183 -0.034303 0.090651 -0.013438 6 H -0.042358 -0.038183 -0.008124 0.004827 -0.008632 -0.002768 7 H 0.553315 -0.034303 0.004827 -0.007934 -0.007008 0.000918 8 C -0.034303 5.023109 0.376818 0.382182 -0.014203 -0.006340 9 H 0.004827 0.376818 0.570647 -0.042358 0.000869 0.000434 10 H -0.007934 0.382182 -0.042358 0.553312 0.000601 -0.000001 11 C -0.007008 -0.014203 0.000869 0.000601 5.097549 0.370660 12 H 0.000918 -0.006340 0.000434 -0.000001 0.370660 0.564562 13 H -0.000780 0.000938 -0.000025 -0.000024 0.362287 -0.043162 14 C 0.000601 0.090646 -0.008631 -0.007006 -0.030620 0.005839 15 H -0.000001 -0.013436 -0.002768 0.000918 0.005839 0.005142 16 H -0.000023 -0.004599 0.000387 -0.000780 0.000390 -0.000092 13 14 15 16 1 C 0.005467 0.564515 -0.029618 -0.026900 2 C -0.026900 -0.043039 -0.013401 0.005467 3 H -0.000159 -0.059614 0.005452 -0.007308 4 H -0.007308 0.006652 -0.000012 -0.000159 5 C -0.004600 -0.014201 -0.006339 0.000938 6 H 0.000387 0.000869 0.000433 -0.000025 7 H -0.000780 0.000601 -0.000001 -0.000023 8 C 0.000938 0.090646 -0.013436 -0.004599 9 H -0.000025 -0.008631 -0.002768 0.000387 10 H -0.000024 -0.007006 0.000918 -0.000780 11 C 0.362287 -0.030620 0.005839 0.000390 12 H -0.043162 0.005839 0.005142 -0.000092 13 H 0.573314 0.000390 -0.000092 -0.000007 14 C 0.000390 5.097547 0.370660 0.362288 15 H -0.000092 0.370660 0.564561 -0.043162 16 H -0.000007 0.362288 -0.043162 0.573312 Mulliken charges: 1 1 C -0.079701 2 C -0.079702 3 H 0.120486 4 H 0.120486 5 C -0.297537 6 H 0.145315 7 H 0.152236 8 C -0.297537 9 H 0.145313 10 H 0.152236 11 C -0.336893 12 H 0.155823 13 H 0.140273 14 C -0.336893 15 H 0.155821 16 H 0.140273 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040784 2 C 0.040784 5 C 0.000014 8 C 0.000013 11 C -0.040797 14 C -0.040799 APT charges: 1 1 C -0.060628 2 C -0.060650 3 H 0.005109 4 H 0.005112 5 C -0.008304 6 H 0.004296 7 H -0.005160 8 C -0.008314 9 H 0.004296 10 H -0.005155 11 C 0.067061 12 H -0.004471 13 H 0.002114 14 C 0.067045 15 H -0.004467 16 H 0.002115 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055518 2 C -0.055538 5 C -0.009168 8 C -0.009174 11 C 0.064705 14 C 0.064693 Electronic spatial extent (au): = 615.1455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3944 Y= 0.0000 Z= 0.0065 Tot= 0.3945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6392 YY= -35.6273 ZZ= -36.6993 XY= -0.0003 XZ= -2.5890 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9840 YY= 2.0280 ZZ= 0.9560 XY= -0.0003 XZ= -2.5890 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6364 YYY= -0.0002 ZZZ= 0.1684 XYY= -1.1132 XXY= 0.0001 XXZ= -1.8804 XZZ= -1.1879 YZZ= 0.0000 YYZ= -1.1639 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1610 YYYY= -313.5582 ZZZZ= -102.6139 XXXY= -0.0016 XXXZ= -16.8048 YYYX= -0.0012 YYYZ= -0.0004 ZZZX= -2.7289 ZZZY= -0.0001 XXYY= -122.2784 XXZZ= -82.8102 YYZZ= -71.9617 XXYZ= -0.0003 YYXZ= -4.1409 ZZXY= 0.0001 N-N= 2.239839068450D+02 E-N=-9.900920857323D+02 KE= 2.321594133728D+02 Exact polarizability: 76.076 0.000 80.742 -6.781 0.000 50.530 Approx polarizability: 130.590 0.000 137.833 -12.363 -0.001 74.232 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 --- -526.6933 -9.8614 -1.6001 -0.0010 -0.0009 -0.0008 Low frequencies --- 7.7557 136.1559 201.5126 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9329152 3.1357796 0.8393332 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 -- -526.6933 136.1551 201.5115 Red. masses -- 8.2213 2.2120 3.8189 Frc consts -- 1.3437 0.0242 0.0914 IR Inten -- 5.7973 0.7834 0.9357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 -0.03 -0.02 0.04 0.09 -0.05 0.06 2 6 -0.01 -0.07 -0.02 0.03 -0.02 -0.04 -0.09 -0.05 -0.06 3 1 0.09 -0.01 0.09 -0.04 -0.09 0.08 0.20 -0.04 0.13 4 1 0.09 0.01 0.09 0.04 -0.09 -0.08 -0.20 -0.04 -0.13 5 6 0.38 0.10 0.12 -0.09 -0.05 0.16 0.06 0.16 0.13 6 1 -0.09 -0.05 -0.06 -0.06 -0.30 0.34 0.04 0.01 0.22 7 1 -0.12 -0.04 -0.02 -0.20 0.19 0.29 -0.09 0.29 0.19 8 6 0.38 -0.10 0.12 0.09 -0.05 -0.16 -0.06 0.16 -0.13 9 1 -0.09 0.05 -0.06 0.06 -0.30 -0.34 -0.04 0.01 -0.22 10 1 -0.12 0.04 -0.02 0.20 0.19 -0.29 0.09 0.29 -0.19 11 6 -0.36 -0.12 -0.11 0.10 0.07 -0.05 -0.21 -0.11 -0.11 12 1 0.18 0.04 0.14 0.10 0.13 -0.02 0.01 -0.05 -0.01 13 1 -0.24 -0.10 -0.06 0.11 0.06 -0.13 -0.30 -0.12 -0.16 14 6 -0.36 0.12 -0.11 -0.10 0.07 0.05 0.21 -0.11 0.11 15 1 0.18 -0.04 0.14 -0.10 0.13 0.02 -0.01 -0.05 0.01 16 1 -0.24 0.10 -0.06 -0.11 0.06 0.13 0.30 -0.12 0.16 4 5 6 A A A Frequencies -- 283.8500 375.0215 405.1656 Red. masses -- 2.7345 2.5517 2.9194 Frc consts -- 0.1298 0.2114 0.2824 IR Inten -- 0.3239 0.1110 2.3188 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 2 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 3 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 4 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 5 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 6 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 7 1 -0.27 0.00 0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 8 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 9 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 10 1 -0.27 0.00 0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 11 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.03 12 1 -0.14 0.14 -0.16 0.00 0.47 0.06 0.28 0.09 0.13 13 1 -0.04 0.03 -0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 14 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 15 1 -0.14 -0.14 -0.16 0.00 -0.47 0.06 -0.28 0.09 -0.13 16 1 -0.04 -0.03 -0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 7 8 9 A A A Frequencies -- 491.0108 590.0409 626.7204 Red. masses -- 2.5058 1.9945 1.0930 Frc consts -- 0.3559 0.4091 0.2529 IR Inten -- 0.6435 0.0111 1.6366 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 0.11 0.11 0.02 0.00 -0.01 2 6 -0.14 0.00 -0.14 0.10 0.11 -0.11 0.02 0.00 -0.01 3 1 0.40 -0.04 0.34 -0.21 0.01 0.10 0.04 -0.01 0.00 4 1 -0.40 -0.04 -0.34 0.21 0.02 -0.10 0.04 0.01 0.00 5 6 -0.09 0.03 -0.05 0.00 0.00 0.00 -0.03 0.00 0.05 6 1 -0.08 0.06 -0.07 0.03 -0.01 0.02 -0.45 0.06 -0.25 7 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 0.47 -0.06 0.07 8 6 0.09 0.03 0.05 0.00 0.00 0.00 -0.03 0.00 0.05 9 1 0.08 0.06 0.07 -0.03 -0.01 -0.02 -0.45 -0.06 -0.25 10 1 0.03 0.00 0.06 0.03 0.00 0.00 0.47 0.06 0.07 11 6 0.08 -0.02 0.09 0.03 -0.07 -0.06 0.00 0.00 -0.02 12 1 0.31 -0.09 0.14 0.07 -0.48 -0.21 0.02 0.03 0.00 13 1 -0.06 -0.03 0.09 -0.13 -0.04 0.33 -0.02 -0.01 -0.06 14 6 -0.08 -0.02 -0.09 -0.03 -0.07 0.06 0.00 0.00 -0.02 15 1 -0.31 -0.09 -0.14 -0.07 -0.48 0.21 0.02 -0.03 0.00 16 1 0.06 -0.03 -0.09 0.13 -0.04 -0.33 -0.02 0.01 -0.06 10 11 12 A A A Frequencies -- 695.9858 782.3048 814.9475 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0373 0.4992 0.1781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 0.02 0.03 -0.01 2 6 -0.07 0.00 -0.04 0.12 0.03 0.06 0.02 -0.03 -0.01 3 1 0.37 -0.05 0.29 0.12 -0.02 0.14 0.03 0.02 0.00 4 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 0.03 -0.02 0.00 5 6 0.02 0.00 0.02 -0.04 0.01 -0.01 -0.02 0.04 -0.02 6 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 -0.33 -0.13 -0.09 7 1 0.02 0.00 0.01 -0.02 -0.01 -0.03 -0.34 0.05 -0.06 8 6 0.02 0.00 0.02 0.04 0.01 0.01 -0.02 -0.04 -0.02 9 1 -0.02 0.01 0.00 0.10 0.01 0.05 -0.33 0.13 -0.09 10 1 0.02 0.00 0.01 0.02 -0.01 0.03 -0.34 -0.05 -0.06 11 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 0.01 0.03 12 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 0.31 0.15 0.19 13 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 0.28 0.03 0.06 14 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.03 15 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 0.31 -0.15 0.19 16 1 0.32 -0.09 0.28 0.43 -0.10 0.31 0.28 -0.03 0.06 13 14 15 A A A Frequencies -- 856.5844 911.2817 949.9858 Red. masses -- 1.0294 1.1525 1.3726 Frc consts -- 0.4450 0.5639 0.7298 IR Inten -- 0.2568 14.1509 17.3432 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 2 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 3 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 4 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 5 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 6 1 -0.13 -0.43 0.18 0.35 0.11 0.14 -0.14 -0.04 -0.05 7 1 0.08 0.43 0.24 0.35 0.12 0.11 -0.10 -0.04 -0.03 8 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 9 1 -0.13 0.43 0.18 -0.35 0.11 -0.14 -0.14 0.04 -0.05 10 1 0.08 -0.43 0.24 -0.35 0.12 -0.11 -0.10 0.04 -0.03 11 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 12 1 -0.07 -0.02 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 13 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.07 0.13 0.42 14 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 15 1 -0.07 0.02 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 16 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.07 -0.13 0.42 16 17 18 A A A Frequencies -- 971.3361 984.0152 994.3606 Red. masses -- 1.2903 1.3082 1.1404 Frc consts -- 0.7173 0.7463 0.6643 IR Inten -- 0.1086 2.7785 1.9457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.01 0.01 2 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.01 3 1 -0.30 0.07 -0.16 -0.26 0.04 -0.19 -0.11 -0.01 -0.06 4 1 -0.30 -0.07 -0.16 0.26 0.04 0.19 0.11 -0.01 0.06 5 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 6 1 0.06 0.01 0.03 -0.39 -0.06 -0.17 -0.27 0.06 -0.15 7 1 0.11 0.04 0.05 -0.04 -0.07 -0.03 0.54 0.01 0.12 8 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 9 1 0.06 -0.01 0.03 0.39 -0.06 0.17 0.27 0.06 0.15 10 1 0.11 -0.04 0.05 0.04 -0.07 0.03 -0.54 0.01 -0.12 11 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 12 1 -0.19 0.07 -0.07 -0.20 -0.02 -0.07 0.19 0.05 0.08 13 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.06 14 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 15 1 -0.19 -0.07 -0.07 0.20 -0.02 0.07 -0.19 0.05 -0.08 16 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.06 19 20 21 A A A Frequencies -- 1012.2409 1016.8724 1110.0352 Red. masses -- 1.1872 1.1259 1.6472 Frc consts -- 0.7167 0.6860 1.1959 IR Inten -- 27.6019 5.1386 1.5839 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 0.04 0.01 0.04 -0.08 0.10 0.07 2 6 0.01 0.01 0.01 -0.04 0.01 -0.04 -0.08 -0.10 0.07 3 1 0.08 0.06 0.01 -0.39 0.08 -0.30 0.16 0.55 -0.04 4 1 0.08 -0.06 0.01 0.39 0.08 0.30 0.16 -0.55 -0.04 5 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 0.01 -0.01 0.00 6 1 0.28 0.09 0.11 0.22 0.02 0.10 -0.07 -0.03 -0.03 7 1 0.30 0.13 0.09 -0.13 0.02 -0.03 -0.05 -0.03 -0.02 8 6 -0.05 0.00 -0.02 0.02 0.00 0.03 0.01 0.01 0.00 9 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 -0.07 0.03 -0.03 10 1 0.30 -0.13 0.09 0.13 0.02 0.03 -0.05 0.03 -0.02 11 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 0.07 -0.03 -0.05 12 1 0.45 -0.01 0.14 0.34 0.11 0.18 0.19 -0.25 -0.10 13 1 0.08 0.06 0.19 0.00 -0.03 -0.08 -0.15 -0.05 -0.02 14 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 0.07 0.03 -0.05 15 1 0.45 0.01 0.14 -0.34 0.11 -0.18 0.19 0.25 -0.10 16 1 0.08 -0.06 0.19 0.00 -0.03 0.08 -0.15 0.05 -0.02 22 23 24 A A A Frequencies -- 1114.4061 1255.9514 1260.3040 Red. masses -- 1.5289 1.4096 1.7983 Frc consts -- 1.1187 1.3101 1.6829 IR Inten -- 0.4879 0.0463 0.1206 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 2 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 3 1 -0.13 -0.32 0.01 0.06 0.10 -0.06 0.09 0.26 -0.15 4 1 0.13 -0.32 -0.01 -0.06 0.10 0.06 0.09 -0.26 -0.15 5 6 0.00 0.00 0.00 -0.04 0.00 0.12 -0.02 0.17 0.00 6 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 7 1 0.01 0.00 0.00 -0.09 -0.44 -0.15 0.00 0.37 0.10 8 6 0.00 0.00 0.00 0.04 0.00 -0.12 -0.02 -0.17 0.00 9 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 10 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.00 -0.37 0.10 11 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 12 1 0.23 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 13 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 14 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 15 1 -0.23 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 16 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 25 26 27 A A A Frequencies -- 1280.9982 1326.6229 1454.2489 Red. masses -- 1.4688 1.5003 1.2165 Frc consts -- 1.4201 1.5557 1.5158 IR Inten -- 0.2662 1.5366 0.8158 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.08 0.05 0.01 -0.06 0.05 0.06 -0.05 2 6 -0.05 -0.02 0.08 0.05 -0.01 -0.06 -0.05 0.06 0.05 3 1 0.23 0.42 -0.24 0.21 0.41 -0.22 -0.11 -0.34 0.09 4 1 -0.23 0.42 0.24 0.21 -0.41 -0.22 0.11 -0.34 -0.09 5 6 0.01 0.00 -0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 6 1 -0.08 -0.13 0.00 0.05 -0.20 0.09 -0.01 0.00 0.00 7 1 0.02 0.10 0.03 0.08 -0.21 -0.05 -0.01 0.01 0.00 8 6 -0.01 0.00 0.03 -0.01 0.09 0.00 0.00 0.00 0.00 9 1 0.08 -0.13 0.00 0.05 0.20 0.09 0.01 0.00 0.00 10 1 -0.02 0.10 -0.03 0.08 0.21 -0.05 0.01 0.01 0.00 11 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 12 1 0.25 -0.27 -0.14 -0.19 0.23 0.11 0.10 -0.36 -0.10 13 1 -0.05 -0.01 -0.04 0.03 0.02 0.08 0.20 -0.05 -0.40 14 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 15 1 -0.25 -0.27 0.14 -0.19 -0.23 0.11 -0.10 -0.36 0.10 16 1 0.05 -0.01 0.04 0.03 -0.02 0.08 -0.20 -0.05 0.40 28 29 30 A A A Frequencies -- 1492.8236 1513.9509 1567.6672 Red. masses -- 1.1082 1.6246 1.4396 Frc consts -- 1.4551 2.1939 2.0845 IR Inten -- 1.1846 6.8899 2.5898 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.16 -0.01 0.02 0.05 -0.02 2 6 0.00 0.00 0.00 0.02 -0.16 -0.01 0.02 -0.05 -0.02 3 1 0.00 0.01 0.00 -0.15 -0.22 0.13 -0.04 -0.06 0.01 4 1 0.00 0.01 0.00 -0.15 0.22 0.13 -0.04 0.06 0.01 5 6 0.01 -0.07 0.00 -0.02 0.01 0.00 -0.02 0.10 -0.01 6 1 -0.02 0.38 -0.31 0.02 -0.10 0.09 0.03 -0.27 0.27 7 1 -0.19 0.40 0.24 0.08 -0.10 -0.06 0.18 -0.27 -0.20 8 6 -0.01 -0.07 0.00 -0.02 -0.01 0.00 -0.02 -0.10 -0.01 9 1 0.02 0.38 0.31 0.02 0.10 0.09 0.03 0.27 0.27 10 1 0.19 0.40 -0.24 0.08 0.10 -0.06 0.18 0.27 -0.20 11 6 0.00 0.00 0.00 0.03 0.01 -0.04 -0.03 0.05 0.05 12 1 0.01 0.00 0.00 -0.08 0.30 0.05 0.03 -0.32 -0.08 13 1 0.00 0.00 0.00 -0.27 0.05 0.41 0.09 0.02 -0.25 14 6 0.00 0.00 0.00 0.03 -0.01 -0.04 -0.03 -0.05 0.05 15 1 -0.01 0.00 0.00 -0.08 -0.30 0.05 0.03 0.32 -0.08 16 1 0.00 0.00 0.00 -0.27 -0.05 0.41 0.09 -0.02 -0.25 31 32 33 A A A Frequencies -- 1612.9338 1616.7414 3152.3987 Red. masses -- 2.4755 2.3696 1.0816 Frc consts -- 3.7944 3.6492 6.3327 IR Inten -- 1.3014 0.6292 4.0078 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.16 -0.04 0.11 0.10 -0.11 0.03 -0.03 -0.04 2 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 -0.03 -0.03 0.04 3 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 -0.34 0.31 0.49 4 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 0.34 0.31 -0.49 5 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.04 0.22 -0.24 -0.01 0.00 -0.01 -0.02 0.02 0.03 7 1 -0.12 0.22 0.21 -0.01 0.00 0.00 0.00 0.01 -0.02 8 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.04 -0.22 -0.24 0.01 0.00 0.01 0.02 0.02 -0.03 10 1 -0.12 -0.22 0.21 0.01 0.00 0.00 0.00 0.01 0.02 11 6 -0.06 0.08 0.06 0.10 -0.10 -0.10 0.00 0.01 0.00 12 1 0.06 -0.35 -0.07 -0.06 0.38 0.03 0.02 0.03 -0.06 13 1 0.07 0.06 -0.21 -0.16 -0.08 0.33 0.01 -0.20 0.02 14 6 -0.06 -0.08 0.06 -0.10 -0.10 0.10 0.00 0.01 0.00 15 1 0.06 0.35 -0.07 0.06 0.38 -0.03 -0.02 0.03 0.06 16 1 0.07 -0.06 -0.21 0.16 -0.08 -0.33 -0.01 -0.20 -0.02 34 35 36 A A A Frequencies -- 3161.9167 3162.7944 3170.0645 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2049 6.2753 6.2862 IR Inten -- 3.0021 23.4083 26.8880 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 2 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 3 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.08 0.07 0.12 4 1 0.05 0.05 -0.07 0.19 0.18 -0.28 0.08 0.07 -0.12 5 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 6 1 0.24 -0.26 -0.41 -0.03 0.04 0.06 -0.08 0.09 0.13 7 1 -0.05 -0.19 0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 8 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 9 1 -0.24 -0.26 0.41 -0.03 -0.04 0.06 0.08 0.09 -0.13 10 1 0.05 -0.19 -0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 11 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 12 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 13 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 14 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 15 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 16 1 0.01 0.15 0.02 0.02 0.48 0.06 0.02 0.51 0.06 37 38 39 A A A Frequencies -- 3174.0775 3177.0941 3238.6178 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4408 6.8868 IR Inten -- 10.4238 7.5606 1.0478 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 2 6 0.01 0.01 -0.01 0.03 0.02 -0.04 0.00 0.00 0.00 3 1 -0.09 0.09 0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 4 1 -0.09 -0.09 0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 5 6 0.02 -0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 6 1 -0.24 0.26 0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 7 1 0.05 0.20 -0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 8 6 0.02 0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 9 1 -0.24 -0.26 0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 10 1 0.05 -0.20 -0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 11 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 12 1 0.01 0.02 -0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 13 1 0.00 0.01 0.00 0.02 -0.28 0.03 -0.01 0.16 -0.01 14 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 15 1 0.01 -0.02 -0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 16 1 0.00 -0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 40 41 42 A A A Frequencies -- 3244.4166 3246.7817 3262.9115 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9111 6.9191 7.0054 IR Inten -- 8.1464 15.9366 22.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.04 -0.04 -0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 4 1 0.04 0.04 -0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 5 6 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 6 1 -0.02 0.02 0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 7 1 -0.01 -0.04 0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 8 6 0.00 0.00 -0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 9 1 -0.02 -0.02 0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 10 1 -0.01 0.04 0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 11 6 -0.01 -0.05 0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 12 1 0.17 0.19 -0.49 -0.16 -0.18 0.47 0.02 0.02 -0.06 13 1 -0.03 0.43 -0.04 0.02 -0.38 0.03 0.00 0.05 0.00 14 6 -0.01 0.05 0.04 -0.01 0.05 0.04 0.00 0.01 0.01 15 1 0.17 -0.19 -0.48 0.17 -0.18 -0.47 0.02 -0.02 -0.06 16 1 -0.03 -0.42 -0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 ------------------- - Thermochemistry - ------------------- Temperature 0.000 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.79534 521.87076 800.11307 X 0.99977 -0.00001 -0.02153 Y 0.00001 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20831 0.16597 0.10825 Rotational constants (GHZ): 4.34046 3.45821 2.25561 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.9 (Joules/Mol) 88.20050 (Kcal/Mol) Vibrational temperatures: 195.90 289.93 408.40 539.57 582.94 (Kelvin) 706.45 848.94 901.71 1001.37 1125.56 1172.53 1232.43 1311.13 1366.82 1397.53 1415.78 1430.66 1456.39 1463.05 1597.09 1603.38 1807.03 1813.29 1843.07 1908.71 2092.34 2147.84 2178.23 2255.52 2320.65 2326.13 4535.59 4549.29 4550.55 4561.01 4566.78 4571.12 4659.64 4667.99 4671.39 4694.60 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.140556 Thermal correction to Enthalpy= 0.140556 Thermal correction to Gibbs Free Energy= 0.140556 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.403329 Sum of electronic and thermal Enthalpies= -234.403329 Sum of electronic and thermal Free Energies= -234.403329 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.201 5.962 -52.717 Electronic 0.000 0.000 0.000 Translational 0.000 2.981 -34.934 Rotational 0.000 2.981 -17.784 Vibrational 88.201 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot -Inf -Inf Total V=0 -13.258299 -30.528361 Vib (Bot) -Inf -Inf Vib (V=0) 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.190419D-08 -8.720290 -20.079209 Rotational 0.289728D-04 -4.538009 -10.449151 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000488 0.000001735 -0.000000902 2 6 -0.000003107 -0.000001056 -0.000001707 3 1 0.000000068 -0.000000917 -0.000000166 4 1 0.000000852 0.000000443 -0.000000342 5 6 -0.000000135 0.000002375 0.000000170 6 1 -0.000000085 0.000000041 -0.000000187 7 1 0.000000358 0.000000617 0.000000921 8 6 0.000001737 -0.000002191 -0.000001756 9 1 -0.000000225 0.000000307 0.000000759 10 1 -0.000000497 -0.000000958 0.000000629 11 6 0.000001351 -0.000001288 0.000000811 12 1 0.000000320 0.000000049 0.000001422 13 1 -0.000000208 -0.000000551 -0.000000526 14 6 -0.000000293 0.000001092 0.000000963 15 1 0.000000269 0.000000359 0.000000808 16 1 0.000000084 -0.000000056 -0.000000897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003107 RMS 0.000001028 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001961 RMS 0.000000599 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02958 0.00164 0.00552 0.00685 0.01237 Eigenvalues --- 0.01446 0.01597 0.01667 0.01864 0.01902 Eigenvalues --- 0.02069 0.02234 0.02312 0.02586 0.02924 Eigenvalues --- 0.03744 0.04749 0.04936 0.05672 0.06271 Eigenvalues --- 0.06670 0.07574 0.08557 0.09936 0.11166 Eigenvalues --- 0.12451 0.12671 0.15900 0.30503 0.31838 Eigenvalues --- 0.33975 0.35267 0.35412 0.35986 0.36080 Eigenvalues --- 0.36107 0.36501 0.36650 0.36979 0.45348 Eigenvalues --- 0.45523 0.50081 Eigenvectors required to have negative eigenvalues: R14 R9 D6 D9 D12 1 -0.56169 -0.51133 -0.22802 -0.19267 0.18986 A29 D15 D18 D21 R10 1 -0.16666 0.15895 -0.15746 0.15201 -0.15042 Angle between quadratic step and forces= 67.53 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65926 0.00000 0.00000 0.00000 0.00000 2.65926 R2 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R3 2.61363 0.00000 0.00000 0.00000 0.00000 2.61363 R4 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R5 2.61363 0.00000 0.00000 -0.00001 -0.00001 2.61363 R6 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R7 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R8 2.61929 0.00000 0.00000 0.00000 0.00000 2.61928 R9 4.29363 0.00000 0.00000 0.00005 0.00005 4.29368 R10 4.58163 0.00000 0.00000 -0.00001 -0.00001 4.58163 R11 4.49686 0.00000 0.00000 -0.00002 -0.00002 4.49684 R12 2.05278 0.00000 0.00000 0.00000 0.00000 2.05278 R13 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R14 4.29374 0.00000 0.00000 -0.00006 -0.00006 4.29368 R15 4.58165 0.00000 0.00000 -0.00003 -0.00003 4.58162 R16 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R17 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R18 2.04844 0.00000 0.00000 0.00000 0.00000 2.04844 R19 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 A1 2.05806 0.00000 0.00000 -0.00001 -0.00001 2.05804 A2 2.12981 0.00000 0.00000 0.00000 0.00000 2.12981 A3 2.07110 0.00000 0.00000 0.00001 0.00001 2.07111 A4 2.05805 0.00000 0.00000 -0.00001 -0.00001 2.05804 A5 2.12980 0.00000 0.00000 0.00001 0.00001 2.12981 A6 2.07111 0.00000 0.00000 0.00000 0.00000 2.07111 A7 2.00995 0.00000 0.00000 0.00001 0.00001 2.00996 A8 2.09392 0.00000 0.00000 0.00001 0.00001 2.09393 A9 1.58446 0.00000 0.00000 -0.00001 -0.00001 1.58446 A10 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A11 1.59399 0.00000 0.00000 -0.00001 -0.00001 1.59398 A12 2.04185 0.00000 0.00000 -0.00001 -0.00001 2.04184 A13 1.90444 0.00000 0.00000 0.00000 0.00000 1.90444 A14 1.72606 0.00000 0.00000 0.00000 0.00000 1.72607 A15 2.09393 0.00000 0.00000 0.00001 0.00001 2.09393 A16 2.09536 0.00000 0.00000 -0.00002 -0.00002 2.09534 A17 1.90442 0.00000 0.00000 0.00002 0.00002 1.90444 A18 1.72606 0.00000 0.00000 0.00001 0.00001 1.72607 A19 2.00996 0.00000 0.00000 0.00000 0.00000 2.00996 A20 1.58445 0.00000 0.00000 0.00000 0.00000 1.58446 A21 1.30264 0.00000 0.00000 0.00001 0.00001 1.30265 A22 1.59396 0.00000 0.00000 0.00002 0.00002 1.59399 A23 2.04181 0.00000 0.00000 0.00003 0.00003 2.04184 A24 1.78473 0.00000 0.00000 -0.00001 -0.00001 1.78472 A25 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A26 2.09500 0.00000 0.00000 0.00001 0.00001 2.09501 A27 1.82346 0.00000 0.00000 0.00002 0.00002 1.82348 A28 1.99834 0.00000 0.00000 0.00000 0.00000 1.99834 A29 1.48777 0.00000 0.00000 0.00003 0.00003 1.48780 A30 1.78471 0.00000 0.00000 0.00001 0.00001 1.78472 A31 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A32 2.09501 0.00000 0.00000 0.00000 0.00000 2.09501 A33 1.82347 0.00000 0.00000 0.00001 0.00001 1.82348 A34 1.99835 0.00000 0.00000 -0.00001 -0.00001 1.99834 D1 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D2 2.90362 0.00000 0.00000 0.00000 0.00000 2.90362 D3 -2.90361 0.00000 0.00000 -0.00001 -0.00001 -2.90362 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 1.01078 0.00000 0.00000 0.00000 0.00000 1.01078 D6 -0.57781 0.00000 0.00000 -0.00002 -0.00002 -0.57783 D7 3.01624 0.00000 0.00000 0.00001 0.00001 3.01625 D8 -1.89114 0.00000 0.00000 0.00001 0.00001 -1.89114 D9 2.80345 0.00000 0.00000 -0.00001 -0.00001 2.80344 D10 0.11432 0.00000 0.00000 0.00002 0.00002 0.11434 D11 -1.01079 0.00000 0.00000 0.00002 0.00002 -1.01078 D12 0.57785 0.00000 0.00000 -0.00002 -0.00002 0.57783 D13 -3.01625 0.00000 0.00000 0.00000 0.00000 -3.01625 D14 1.89110 0.00000 0.00000 0.00004 0.00004 1.89114 D15 -2.80344 0.00000 0.00000 0.00000 0.00000 -2.80344 D16 -0.11436 0.00000 0.00000 0.00002 0.00002 -0.11434 D17 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D18 2.69234 0.00000 0.00000 -0.00001 -0.00001 2.69233 D19 -1.78913 0.00000 0.00000 0.00002 0.00002 -1.78911 D20 -1.34973 0.00000 0.00000 0.00002 0.00002 -1.34970 D21 -2.69235 0.00000 0.00000 0.00002 0.00002 -2.69233 D22 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D23 1.80175 0.00000 0.00000 0.00000 0.00000 1.80174 D24 2.24115 0.00000 0.00000 0.00000 0.00000 2.24115 D25 1.78908 0.00000 0.00000 0.00003 0.00003 1.78911 D26 -1.80173 0.00000 0.00000 -0.00001 -0.00001 -1.80174 D27 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D28 0.43939 0.00000 0.00000 0.00002 0.00002 0.43941 D29 1.34967 0.00000 0.00000 0.00003 0.00003 1.34970 D30 -2.24113 0.00000 0.00000 -0.00002 -0.00002 -2.24115 D31 -0.43942 0.00000 0.00000 0.00001 0.00001 -0.43941 D32 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 D33 2.99721 0.00000 0.00000 -0.00002 -0.00002 2.99719 D34 -1.09018 0.00000 0.00000 -0.00001 -0.00001 -1.09019 D35 -1.27550 0.00000 0.00000 -0.00001 -0.00001 -1.27552 D36 0.92028 0.00000 0.00000 0.00000 0.00000 0.92029 D37 0.86364 0.00000 0.00000 -0.00003 -0.00003 0.86361 D38 3.05943 0.00000 0.00000 -0.00001 -0.00001 3.05942 D39 -0.86282 0.00000 0.00000 0.00000 0.00000 -0.86282 D40 -0.86361 0.00000 0.00000 0.00000 0.00000 -0.86362 D41 -3.05940 0.00000 0.00000 -0.00001 -0.00001 -3.05942 D42 -2.99718 0.00000 0.00000 -0.00002 -0.00002 -2.99719 D43 1.09022 0.00000 0.00000 -0.00003 -0.00003 1.09019 D44 1.27553 0.00000 0.00000 -0.00001 -0.00001 1.27552 D45 -0.92026 0.00000 0.00000 -0.00002 -0.00002 -0.92029 D46 -2.13091 0.00000 0.00000 0.00003 0.00003 -2.13088 D47 1.43967 0.00000 0.00000 0.00001 0.00001 1.43968 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000044 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-1.918114D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4072 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,14) 1.3831 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0891 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3831 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0863 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0842 -DE/DX = 0.0 ! ! R8 R(5,8) 1.3861 -DE/DX = 0.0 ! ! R9 R(5,11) 2.2721 -DE/DX = 0.0 ! ! R10 R(5,12) 2.4245 -DE/DX = 0.0 ! ! R11 R(6,12) 2.3796 -DE/DX = 0.0 ! ! R12 R(8,9) 1.0863 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0842 -DE/DX = 0.0 ! ! R14 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R15 R(8,15) 2.4245 -DE/DX = 0.0 ! ! R16 R(11,12) 1.084 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0873 -DE/DX = 0.0 ! ! R18 R(14,15) 1.084 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0873 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.9179 -DE/DX = 0.0 ! ! A2 A(2,1,14) 122.0289 -DE/DX = 0.0 ! ! A3 A(3,1,14) 118.6655 -DE/DX = 0.0 ! ! A4 A(1,2,4) 117.9178 -DE/DX = 0.0 ! ! A5 A(1,2,11) 122.0284 -DE/DX = 0.0 ! ! A6 A(4,2,11) 118.6657 -DE/DX = 0.0 ! ! A7 A(6,5,7) 115.1616 -DE/DX = 0.0 ! ! A8 A(6,5,8) 119.973 -DE/DX = 0.0 ! ! A9 A(6,5,11) 90.7829 -DE/DX = 0.0 ! ! A10 A(7,5,8) 120.0546 -DE/DX = 0.0 ! ! A11 A(7,5,11) 91.3291 -DE/DX = 0.0 ! ! A12 A(7,5,12) 116.9893 -DE/DX = 0.0 ! ! A13 A(8,5,11) 109.1166 -DE/DX = 0.0 ! ! A14 A(8,5,12) 98.8962 -DE/DX = 0.0 ! ! A15 A(5,8,9) 119.9731 -DE/DX = 0.0 ! ! A16 A(5,8,10) 120.0553 -DE/DX = 0.0 ! ! A17 A(5,8,14) 109.1155 -DE/DX = 0.0 ! ! A18 A(5,8,15) 98.8959 -DE/DX = 0.0 ! ! A19 A(9,8,10) 115.1623 -DE/DX = 0.0 ! ! A20 A(9,8,14) 90.7824 -DE/DX = 0.0 ! ! A21 A(9,8,15) 74.6359 -DE/DX = 0.0 ! ! A22 A(10,8,14) 91.3274 -DE/DX = 0.0 ! ! A23 A(10,8,15) 116.9872 -DE/DX = 0.0 ! ! A24 A(2,11,5) 102.2575 -DE/DX = 0.0 ! ! A25 A(2,11,12) 120.6515 -DE/DX = 0.0 ! ! A26 A(2,11,13) 120.0348 -DE/DX = 0.0 ! ! A27 A(5,11,13) 104.4765 -DE/DX = 0.0 ! ! A28 A(12,11,13) 114.4962 -DE/DX = 0.0 ! ! A29 A(6,12,11) 85.2429 -DE/DX = 0.0 ! ! A30 A(1,14,8) 102.2565 -DE/DX = 0.0 ! ! A31 A(1,14,15) 120.6516 -DE/DX = 0.0 ! ! A32 A(1,14,16) 120.0351 -DE/DX = 0.0 ! ! A33 A(8,14,16) 104.4771 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.4968 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0012 -DE/DX = 0.0 ! ! D2 D(3,1,2,11) 166.3652 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) -166.3646 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,14,8) 57.9133 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) -33.1062 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) 172.8178 -DE/DX = 0.0 ! ! D8 D(3,1,14,8) -108.3545 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) 160.626 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 6.55 -DE/DX = 0.0 ! ! D11 D(1,2,11,5) -57.9141 -DE/DX = 0.0 ! ! D12 D(1,2,11,12) 33.1085 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) -172.8184 -DE/DX = 0.0 ! ! D14 D(4,2,11,5) 108.3519 -DE/DX = 0.0 ! ! D15 D(4,2,11,12) -160.6255 -DE/DX = 0.0 ! ! D16 D(4,2,11,13) -6.5523 -DE/DX = 0.0 ! ! D17 D(6,5,8,9) -0.0022 -DE/DX = 0.0 ! ! D18 D(6,5,8,10) 154.2597 -DE/DX = 0.0 ! ! D19 D(6,5,8,14) -102.5097 -DE/DX = 0.0 ! ! D20 D(6,5,8,15) -77.3336 -DE/DX = 0.0 ! ! D21 D(7,5,8,9) -154.2602 -DE/DX = 0.0 ! ! D22 D(7,5,8,10) 0.0018 -DE/DX = 0.0 ! ! D23 D(7,5,8,14) 103.2324 -DE/DX = 0.0 ! ! D24 D(7,5,8,15) 128.4084 -DE/DX = 0.0 ! ! D25 D(11,5,8,9) 102.5066 -DE/DX = 0.0 ! ! D26 D(11,5,8,10) -103.2314 -DE/DX = 0.0 ! ! D27 D(11,5,8,14) -0.0008 -DE/DX = 0.0 ! ! D28 D(11,5,8,15) 25.1752 -DE/DX = 0.0 ! ! D29 D(12,5,8,9) 77.3305 -DE/DX = 0.0 ! ! D30 D(12,5,8,10) -128.4075 -DE/DX = 0.0 ! ! D31 D(12,5,8,14) -25.1769 -DE/DX = 0.0 ! ! D32 D(12,5,8,15) -0.0009 -DE/DX = 0.0 ! ! D33 D(6,5,11,2) 171.7277 -DE/DX = 0.0 ! ! D34 D(6,5,11,13) -62.463 -DE/DX = 0.0 ! ! D35 D(7,5,11,2) -73.0809 -DE/DX = 0.0 ! ! D36 D(7,5,11,13) 52.7284 -DE/DX = 0.0 ! ! D37 D(8,5,11,2) 49.483 -DE/DX = 0.0 ! ! D38 D(8,5,11,13) 175.2923 -DE/DX = 0.0 ! ! D39 D(11,6,12,5) -49.436 -DE/DX = 0.0 ! ! D40 D(5,8,14,1) -49.4813 -DE/DX = 0.0 ! ! D41 D(5,8,14,16) -175.2908 -DE/DX = 0.0 ! ! D42 D(9,8,14,1) -171.7256 -DE/DX = 0.0 ! ! D43 D(9,8,14,16) 62.4648 -DE/DX = 0.0 ! ! D44 D(10,8,14,1) 73.0823 -DE/DX = 0.0 ! ! D45 D(10,8,14,16) -52.7272 -DE/DX = 0.0 ! ! D46 D(2,11,12,6) -122.0924 -DE/DX = 0.0 ! ! D47 D(13,11,12,6) 82.4871 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-34-2\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\13-Feb-201 4\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\Title Card Required\\0,1\C,1.322737,0.70355,0.28997\C,1.322667,-0 .70367,0.289965\H,1.870393,1.213431,1.081285\H,1.870256,-1.21361,1.081 287\C,-1.576574,-0.692973,0.227365\H,-2.075565,-1.235656,-0.570452\H,- 1.473925,-1.235963,1.160146\C,-1.576534,0.693095,0.227366\H,-2.075462, 1.23581,-0.570469\H,-1.473825,1.236089,1.160138\C,0.446886,-1.437123,- 0.489748\H,0.126303,-1.067957,-1.457204\H,0.393907,-2.517499,-0.379315 \C,0.447043,1.437104,-0.48974\H,0.1264,1.06797,-1.457187\H,0.394166,2. 517484,-0.379292\\Version=ES64L-G09RevD.01\State=1-A\HF=-234.5438856\R MSD=3.407e-10\RMSF=1.028e-06\ZeroPoint=0.1405564\Thermal=0.1405564\Dip ole=-0.1551864,0.0000001,-0.0025679\DipoleDeriv=-0.1912246,-0.0944209, 0.1412544,0.0948038,-0.0028596,0.0457603,0.1009604,0.2135488,0.0122009 ,-0.191281,0.0944488,0.1412519,-0.0947701,-0.0028715,-0.0457765,0.1009 404,-0.2135684,0.0122026,0.0382709,-0.0214067,-0.079185,-0.0472322,0.0 059633,-0.053497,-0.1300458,-0.0846453,-0.0289058,0.0382871,0.0213983, -0.0791757,0.0472264,0.0059561,0.053504,-0.1300388,0.0846598,-0.028907 4,-0.1326258,-0.0437301,0.0525876,0.0867187,0.0370538,-0.006221,0.1055 835,-0.0452411,0.0706604,0.0365066,-0.0824339,-0.0612566,-0.0634268,0. 0030577,-0.0292609,-0.0440063,-0.0309659,-0.0266765,0.0384554,-0.00615 96,-0.0138696,-0.0365528,-0.0026884,0.0471536,-0.0146008,0.0571405,-0. 0512481,-0.132668,0.0437499,0.0526003,-0.0866842,0.0370649,0.0062131,0 .1056051,0.045224,0.0706597,0.0365231,0.0824238,-0.0612537,0.0634192,0 .0030448,0.0292655,-0.0440082,0.0309728,-0.0266798,0.0384682,0.0061525 ,-0.0138775,0.0365477,-0.0026913,-0.0471504,-0.0146095,-0.0571352,-0.0 512429,0.0866508,-0.0493434,0.0234617,0.0157839,0.0897507,-0.034405,0. 0079532,0.0393561,0.0247824,0.0505513,0.0253563,-0.0464224,0.0235637,- 0.0071276,0.0643446,-0.0232523,0.0137455,-0.0568359,0.0734561,0.044832 2,-0.0165773,-0.0078009,-0.1231376,-0.00118,-0.0025926,-0.018938,0.056 0251,0.0866293,0.0493423,0.0234754,-0.0158099,0.0897379,0.034411,0.007 9583,-0.0393407,0.0247692,0.0505517,-0.0253602,-0.0464338,-0.0235666,- 0.0071225,-0.0643408,-0.023258,-0.0137466,-0.0568309,0.0734489,-0.0448 494,-0.0165795,0.0077802,-0.1231306,0.0011794,-0.0025887,0.0189337,0.0 56027\Polar=76.0762879,0.0003402,80.7419001,6.7811103,-0.0004001,50.52 98838\PG=C01 [X(C6H10)]\NImag=1\\0.39062378,-0.03047571,0.66640593,0.2 8453132,0.02217494,0.47263967,-0.07695318,0.01726444,-0.03216957,0.390 62625,-0.01728852,-0.31127147,-0.03436813,0.03050170,0.66639656,-0.032 16613,0.03437007,-0.10437329,0.28452671,-0.02220831,0.47264164,-0.1149 5867,-0.05770513,-0.10935424,0.00262176,-0.00183174,0.00077721,0.11397 253,-0.06015844,-0.11744972,-0.09507325,-0.01804174,-0.01246734,-0.024 87682,0.06629908,0.12477146,-0.11167594,-0.09873281,-0.19186265,-0.000 11676,0.00431219,0.00157167,0.12456792,0.10153275,0.20038930,0.0026236 3,0.00183060,0.00077968,-0.11494276,0.05770390,-0.10934371,-0.00208477 ,-0.00001480,0.00219284,0.11395518,0.01803985,-0.01246965,0.02487694,0 .06015755,-0.11746277,0.09508673,0.00001513,0.00111152,-0.00031084,-0. 06629734,0.12478617,-0.00011693,-0.00431263,0.00157191,-0.11166594,0.0 9874704,-0.19186648,0.00219282,0.00031062,-0.00035656,0.12455680,-0.10 154803,0.20039294,-0.01387361,0.03170561,-0.01118646,-0.03231054,-0.03 924998,-0.01447543,-0.00101129,0.00040545,0.00076148,-0.00160137,-0.00 030723,0.00116005,0.15556026,0.01622469,-0.04521706,0.01804577,0.02457 908,0.04339800,0.02003450,0.00240941,-0.00025835,-0.00141982,0.0020457 7,0.00028394,-0.00167533,0.12010812,0.66765883,0.00079580,-0.01148865, 0.00622262,0.00496455,0.01047498,0.00403502,0.00047161,-0.00004861,-0. 00020876,0.00044775,0.00012451,-0.00070017,0.16894240,-0.04258986,0.59 490244,0.00049397,-0.00492156,0.00195491,0.00157061,0.00398477,0.00267 115,0.00030115,0.00004698,-0.00016029,0.00030512,0.00015534,-0.0001979 7,-0.08684879,-0.08071804,-0.11091526,0.09549720,0.00028102,0.00085381 ,-0.00025996,-0.00039231,-0.00085365,-0.00019725,-0.00005382,-0.000032 41,0.00005208,-0.00006329,0.00003494,0.00007988,-0.06993024,-0.1210120 8,-0.09804236,0.07268608,0.12936967,-0.00065253,0.00274032,-0.00108920 ,-0.00064507,-0.00248914,-0.00099516,-0.00013132,0.00004900,0.00009408 ,-0.00017934,-0.00002577,0.00031568,-0.10806965,-0.09724837,-0.2102052 5,0.11109240,0.11175087,0.21897971,0.00196895,-0.00494015,0.00130837,0 .00275424,0.00582192,0.00389840,0.00017294,-0.00008231,-0.00011944,0.0 0010575,0.00010859,-0.00027355,-0.02772577,-0.00200503,-0.03409980,-0. 00022017,0.00850672,-0.01150103,0.03481136,-0.00014189,0.00064451,-0.0 0021122,-0.00087831,-0.00080068,-0.00061429,-0.00009330,-0.00002286,0. 00000053,-0.00003984,0.00009050,0.00006158,0.00680463,-0.12332520,0.12 328092,-0.00000219,0.00886706,-0.01408934,-0.01346309,0.13182736,-0.00 025281,0.00154541,-0.00038111,-0.00150605,-0.00147015,0.00068601,-0.00 004855,-0.00002779,0.00002318,0.00015783,0.00001579,0.00000938,-0.0364 4714,0.12917926,-0.27395778,-0.00042320,0.01092991,-0.01511503,0.03536 188,-0.13462558,0.28323767,-0.03230549,0.03925508,-0.01447570,-0.01387 778,-0.03170598,-0.01118720,-0.00160138,0.00030739,0.00116006,-0.00101 156,-0.00040532,0.00076160,-0.07290616,0.04349015,-0.01204417,0.005540 40,-0.01396583,-0.00077383,0.00571116,0.00537908,-0.00078781,0.1555395 7,-0.02457058,0.04339672,-0.02003233,-0.01622876,-0.04521227,-0.018045 31,-0.00204547,0.00028414,0.00167515,-0.00240946,-0.00025807,0.0014198 1,-0.04351174,-0.37965516,0.01508675,0.00921445,-0.01410503,-0.0021147 3,0.00737638,-0.01401645,-0.00371106,-0.12006357,0.66768118,0.00496282 ,-0.01047442,0.00403433,0.00079663,0.01148760,0.00622248,0.00044767,-0 .00012453,-0.00070011,0.00047157,0.00004855,-0.00020871,-0.01204531,-0 .01508419,-0.10493140,-0.00029042,-0.02596734,0.00360633,-0.00055135,0 .02856655,0.00419443,0.16894587,0.04257536,0.59490539,0.00157011,-0.00 398469,0.00267090,0.00049436,0.00492135,0.00195484,0.00030508,-0.00015 537,-0.00019795,0.00030114,-0.00004701,-0.00016027,0.00554072,-0.00921 492,-0.00028933,-0.00408038,0.00094609,0.00241357,0.00584673,-0.001859 40,-0.00124011,-0.08683211,0.08071055,-0.11090487,0.09547958,0.0003920 7,-0.00085332,0.00019698,-0.00028098,0.00085338,0.00025980,0.00006327, 0.00003494,-0.00007987,0.00005378,-0.00003241,-0.00005207,0.01396370,- 0.01410502,0.02596781,-0.00094556,0.00170182,0.00010542,0.00120195,-0. 00518717,-0.00108485,0.06992396,-0.12102275,0.09805167,-0.07267993,0.1 2937953,-0.00064479,0.00248909,-0.00099502,-0.00065275,-0.00274013,-0. 00108919,-0.00017931,0.00002579,0.00031566,-0.00013132,-0.00004899,0.0 0009407,-0.00077369,0.00211443,0.00360651,0.00241345,-0.00010564,0.000 36220,-0.00204851,0.00012967,0.00188565,-0.10806025,0.09725813,-0.2102 1238,0.11108181,-0.11176031,0.21898643,0.00275353,-0.00582241,0.003898 33,0.00196950,0.00494008,0.00130846,0.00010574,-0.00010859,-0.00027353 ,0.00017299,0.00008228,-0.00011946,0.00571076,-0.00737717,-0.00055287, 0.00584663,-0.00120268,-0.00204859,-0.00447552,0.00078635,0.00161335,- 0.02772629,0.00199420,-0.03411395,-0.00022087,-0.00850584,-0.01149910, 0.03481307,0.00087792,-0.00080035,0.00061401,0.00014181,0.00064409,0.0 0021112,0.00003985,0.00009050,-0.00006156,0.00009329,-0.00002288,-0.00 000052,-0.00538092,-0.01401522,-0.02856585,0.00185866,-0.00518714,-0.0 0012954,-0.00078585,0.00176558,0.00041487,-0.00681438,-0.12332857,-0.1 2328037,0.00000301,0.00886787,0.01409002,0.01347301,0.13182867,-0.0015 0583,0.00147030,0.00068594,-0.00025297,-0.00154537,-0.00038111,0.00015 779,-0.00001581,0.00000938,-0.00004856,0.00002780,0.00002318,-0.000787 73,0.00371121,0.00419459,-0.00124009,0.00108500,0.00188567,0.00161343, -0.00041503,0.00095741,-0.03646095,-0.12917828,-0.27395446,-0.00042429 ,-0.01093024,-0.01511475,0.03537661,0.13462491,0.28323366,0.01688018,- 0.06773118,0.02066523,-0.16740427,-0.05477289,-0.12176274,0.00591138,0 .00166446,-0.00288468,-0.00306163,-0.00856976,-0.01070870,0.05709790,- 0.06921204,-0.01845053,-0.01366926,0.00259076,0.00718380,-0.01433697,0 .00241878,0.00276254,0.02935045,0.06106603,-0.01139020,-0.00533412,-0. 00094843,0.00337160,-0.00577933,-0.00094806,0.00091115,0.23134889,-0.0 1750713,-0.03498027,-0.01647276,-0.11616379,-0.18769669,-0.09120008,0. 00077536,-0.00551842,-0.00038242,0.01037583,0.01005913,0.00878833,-0.0 1228577,-0.00875445,0.00411170,-0.00117845,0.00101876,0.00110438,-0.00 132899,0.00090800,0.00002095,0.00515503,-0.00374493,-0.00282610,-0.000 31598,-0.00073975,-0.00038981,0.00059710,-0.00064198,0.00044617,0.1241 9027,0.66361440,0.00347660,-0.02075630,0.01272697,-0.14200785,-0.07736 904,-0.19611239,-0.00241649,0.00172066,0.00274914,-0.01618269,-0.01541 668,-0.01221412,-0.00051175,0.00149146,-0.01343867,-0.00361980,0.00023 270,0.00071697,0.00793374,-0.00235089,-0.00230381,0.00183706,0.0016842 3,-0.00292056,-0.00038479,0.00028407,0.00019223,-0.00046887,-0.0000440 3,0.00028770,0.24813974,-0.02356590,0.55040135,-0.00461976,0.00769267, 0.00020593,-0.01028565,0.00069619,-0.02341777,-0.00060270,0.00016536,0 .00048067,0.00230262,-0.00338318,-0.00611800,-0.01314163,0.00818874,0. 01078481,0.00012536,-0.00004148,0.00069170,-0.00023578,0.00020936,-0.0 0001496,-0.00368506,-0.00697923,0.00219432,0.00038637,0.00015924,-0.00 033463,0.00079281,-0.00007150,-0.00025003,-0.04596011,0.02461808,-0.08 108556,0.06694578,0.00161924,-0.00330403,0.00109071,-0.00165969,0.0143 6204,-0.01321395,-0.00010621,0.00012642,0.00041473,-0.00318933,-0.0009 5971,-0.00076063,0.00463075,-0.00249513,-0.00300184,-0.00078908,0.0001 5663,-0.00006868,0.00003663,-0.00013362,-0.00022561,0.00149166,0.00171 969,-0.00117188,0.00002504,-0.00002959,0.00008809,-0.00016511,-0.00001 649,0.00008921,0.02061628,-0.09250883,0.09162028,-0.02911318,0.0924606 7,0.00187193,-0.00155989,0.00098726,-0.00280549,0.01143284,-0.00967448 ,0.00031518,-0.00016047,-0.00015723,-0.00312783,-0.00176289,0.00121763 ,0.00705091,-0.00544631,-0.00567131,-0.00047515,0.00037355,0.00110146, -0.00008229,0.00009526,0.00029701,0.00270322,0.00445513,-0.00077120,-0 .00021313,-0.00009058,0.00013107,-0.00045586,0.00001479,0.00013827,-0. 09576418,0.09257375,-0.28050860,0.09467316,-0.09964803,0.29140982,0.00 052054,-0.00017046,-0.00727209,0.00294859,-0.02392316,0.00361578,0.000 24489,-0.00146407,-0.00021778,-0.00261789,0.00081805,0.00331134,0.0009 1571,0.00540044,-0.00132445,0.00006335,0.00001490,-0.00046461,0.000754 00,0.00003040,0.00017268,-0.00106828,-0.00016655,0.00046570,0.00002257 ,0.00016546,0.00004741,-0.00014472,0.00017044,-0.00000870,-0.03851895, -0.01041989,-0.00906090,0.00117708,0.00866289,-0.00081407,0.03609865,- 0.00295678,0.00042354,-0.00111209,0.00216209,-0.01201967,0.00390138,0. 00003386,-0.00073745,0.00009666,0.00061521,0.00096855,-0.00092934,-0.0 0041494,-0.00024107,0.00059693,0.00035970,-0.00009655,0.00005594,0.000 08323,0.00000834,-0.00041963,-0.00011148,-0.00024325,-0.00009516,0.000 04247,0.00005363,-0.00005818,0.00009854,0.00003316,0.00000606,-0.01851 859,-0.33654035,0.03394089,-0.00077454,-0.00722062,-0.00033240,0.01923 766,0.35530554,-0.00454655,-0.00196228,0.00173456,0.00072965,-0.018543 52,0.00388567,-0.00016520,-0.00070643,0.00014487,0.00267346,-0.0002134 8,-0.00101538,0.00068721,-0.00407659,0.00030695,-0.00022004,0.00012423 ,0.00006105,-0.00045160,-0.00001092,-0.00004951,0.00115441,0.00089514, -0.00046282,0.00000841,-0.00013776,-0.00004189,-0.00006347,-0.00015344 ,0.00009052,-0.01115695,0.03362038,-0.05468683,0.00130662,0.02667977,0 .00025920,0.01061304,-0.03515202,0.05030265,-0.16738933,0.05477548,-0. 12175651,0.01688838,0.06772430,0.02066650,-0.00306207,0.00857144,-0.01 071006,0.00591122,-0.00166564,-0.00288463,0.02934685,-0.06106496,-0.01 139052,-0.00533411,0.00094882,0.00337168,-0.00577897,0.00094839,0.0009 1104,0.05709888,0.06920107,-0.01844776,-0.01366762,-0.00258920,0.00718 288,-0.01433669,-0.00241759,0.00276247,-0.05257022,-0.00582747,-0.0066 8849,0.00661746,-0.00246009,-0.00322572,-0.00057152,0.00013771,-0.0010 0018,0.23133299,0.11616489,-0.18771868,0.09121568,0.01750119,-0.034989 78,0.01647034,-0.01037445,0.01005933,-0.00878712,-0.00077662,-0.005518 10,0.00038270,-0.00515789,-0.00373770,0.00282693,0.00031648,-0.0007399 1,0.00038950,-0.00059652,-0.00064201,-0.00044626,0.01227884,-0.0087609 0,-0.00410935,0.00117949,0.00101879,-0.00110499,0.00133009,0.00090800, -0.00002108,0.00583264,-0.00391443,0.00530986,-0.00090675,-0.00066502, 0.00075517,0.00159031,0.00010517,-0.00023521,-0.12414864,0.66364129,-0 .14200102,0.07738601,-0.19611341,0.00347903,0.02075682,0.01272788,-0.0 1618082,0.01541845,-0.01221431,-0.00241659,-0.00172049,0.00274899,0.00 183777,-0.00168575,-0.00292068,-0.00038492,-0.00028403,0.00019228,-0.0 0046898,0.00004408,0.00028773,-0.00051055,-0.00148965,-0.01343758,-0.0 0361968,-0.00023236,0.00071691,0.00793293,0.00234991,-0.00230352,-0.00 669012,-0.00530913,-0.00385415,0.00050913,-0.00284574,0.00030981,0.000 53076,-0.00037313,-0.00134526,0.24814871,0.02354135,0.55039978,-0.0102 8560,-0.00069338,-0.02341593,-0.00462066,-0.00769262,0.00020584,0.0023 0344,0.00338279,-0.00611803,-0.00060273,-0.00016528,0.00048064,-0.0036 8507,0.00697952,0.00219450,0.00038639,-0.00015926,-0.00033465,0.000792 82,0.00007145,-0.00025003,-0.01314223,-0.00818807,0.01078399,0.0001252 1,0.00004142,0.00069176,-0.00023553,-0.00020920,-0.00001504,0.00661799 ,0.00090605,0.00050925,0.00066131,0.00034591,-0.00005363,-0.00047810,0 .00011372,0.00042821,-0.04596853,-0.02462495,-0.08110104,0.06695490,0. 00166275,0.01436215,0.01321663,-0.00161906,-0.00330306,-0.00109076,0.0 0318905,-0.00096045,0.00076129,0.00010627,0.00012642,-0.00041476,-0.00 149124,0.00171903,0.00117157,-0.00002511,-0.00002956,-0.00008803,0.000 16505,-0.00001652,-0.00008919,-0.00462942,-0.00249394,0.00300043,0.000 78899,0.00015659,0.00006869,-0.00003655,-0.00013358,0.00022556,0.00245 941,-0.00066550,0.00284565,-0.00034613,-0.00177391,-0.00079735,-0.0000 5420,0.00028149,-0.00015630,-0.02062361,-0.09250462,-0.09161262,0.0291 1809,0.09245499,-0.00280715,-0.01143284,-0.00967436,0.00187227,0.00155 978,0.00098719,-0.00312777,0.00176324,0.00121777,0.00031522,0.00016044 ,-0.00015724,0.00270311,-0.00445535,-0.00077135,-0.00021321,0.00009059 ,0.00013111,-0.00045584,-0.00001476,0.00013826,0.00705107,0.00544576,- 0.00567083,-0.00047514,-0.00037350,0.00110147,-0.00008242,-0.00009527, 0.00029702,-0.00322597,-0.00075483,0.00031000,-0.00005358,0.00079733,0 .00042982,0.00040295,-0.00009749,0.00050146,-0.09577926,-0.09256420,-0 .28050700,0.09468990,0.09963864,0.29140761,0.00295093,0.02392080,0.003 61583,0.00052114,0.00017068,-0.00727193,-0.00261803,-0.00081763,0.0033 1150,0.00024507,0.00146396,-0.00021780,-0.00106799,0.00016625,0.000465 52,0.00002251,-0.00016547,0.00004745,-0.00014477,-0.00017042,-0.000008 68,0.00091588,-0.00539926,-0.00132470,0.00006323,-0.00001490,-0.000464 56,0.00075392,-0.00003049,0.00017274,-0.00057195,-0.00159026,0.0005307 8,-0.00047809,0.00005430,0.00040294,0.00065408,-0.00010785,0.00000297, -0.03851673,0.01039188,-0.00906459,0.00117638,-0.00866429,-0.00081419, 0.03609442,-0.00216340,-0.01202213,-0.00390193,0.00295679,0.00042332,0 .00111283,-0.00061488,0.00096869,0.00092905,-0.00003397,-0.00073758,-0 .00009664,0.00011167,-0.00024334,0.00009507,-0.00004248,0.00005364,0.0 0005818,-0.00009853,0.00003317,-0.00000606,0.00041479,-0.00024041,-0.0 0059682,-0.00035968,-0.00009654,-0.00005587,-0.00008330,0.00000834,0.0 0041960,-0.00013768,0.00010532,0.00037306,-0.00011364,0.00028149,0.000 09745,0.00010777,-0.00008046,0.00002843,0.01849000,-0.33654144,-0.0339 4372,0.00077382,-0.00721953,0.00033247,-0.01920729,0.35530745,0.000731 20,0.01854368,0.00388578,-0.00454639,0.00196254,0.00173455,0.00267349, 0.00021321,-0.00101544,-0.00016512,0.00070642,0.00014487,0.00115424,-0 .00089505,-0.00046276,0.00000843,0.00013776,-0.00004190,-0.00006344,0. 00015344,0.00009051,0.00068715,0.00407590,0.00030710,-0.00021997,-0.00 012421,0.00006103,-0.00045157,0.00001094,-0.00004950,-0.00099998,0.000 23537,-0.00134523,0.00042820,0.00015625,0.00050147,0.00000293,-0.00002 842,0.00031475,-0.01116015,-0.03362332,-0.05468747,0.00130424,-0.02667 943,0.00025908,0.01061672,0.03515490,0.05030315\\0.00000049,-0.0000017 3,0.00000090,0.00000311,0.00000106,0.00000171,-0.00000007,0.00000092,0 .00000017,-0.00000085,-0.00000044,0.00000034,0.00000014,-0.00000237,-0 .00000017,0.00000009,-0.00000004,0.00000019,-0.00000036,-0.00000062,-0 .00000092,-0.00000174,0.00000219,0.00000176,0.00000023,-0.00000031,-0. 00000076,0.00000050,0.00000096,-0.00000063,-0.00000135,0.00000129,-0.0 0000081,-0.00000032,-0.00000005,-0.00000142,0.00000021,0.00000055,0.00 000053,0.00000029,-0.00000109,-0.00000096,-0.00000027,-0.00000036,-0.0 0000081,-0.00000008,0.00000006,0.00000090\\\@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 13 minutes 16.7 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 21:17:00 2014.