Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/Gau-7752.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Chair/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 7777. 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: EM64M-G09RevD.01 24-Apr-2013 4-Feb-2014 ****************************************** %chk=chair_optfreq_631g_d_part_f.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 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=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.98281 1.202 -0.2564 H 1.31051 2.1199 0.19947 H 0.82928 1.27517 -1.3171 C 1.41331 -0.00642 0.27732 C 0.97275 -1.21055 -0.25716 H 1.80538 -0.00822 1.2792 H 1.29252 -2.13173 0.19778 H 0.81758 -1.28182 -1.31776 C -0.98413 -1.20197 0.25726 H -1.31215 -2.11967 -0.19885 H -0.83029 -1.2753 1.31787 C -1.41321 0.00628 -0.27728 C -0.97151 1.21063 0.25638 H -1.80523 0.00781 -1.27918 H -1.29079 2.1317 -0.19911 H -0.81684 1.28231 1.31702 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 13 D B 5 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3891 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0234 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3894 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8128 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0019 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.5686 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8695 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4339 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.8836 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5199 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.1702 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1916 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0235 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8933 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.8427 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8005 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5773 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4069 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5705 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.443 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8054 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8254 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.9824 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.9169 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.528 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1726 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1839 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.9064 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5581 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4073 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0183 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8714 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.801 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7518 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0685 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8623 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.4544 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4249 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2584 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.8233 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.2482 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.4749 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.4322 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.4964 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.2195 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.9168 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.8453 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.4316 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7531 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8044 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4336 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.074 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.5166 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2454 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.8269 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -66.4127 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9687 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -59.2546 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5058 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8872 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.472 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 172.2325 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -66.3861 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4244 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.266 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.6938 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -18.0034 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 35.8419 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -164.4677 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4476 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.7837 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -35.8225 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.2406 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.0955 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.4893 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982807 1.201997 -0.256401 2 1 0 1.310505 2.119901 0.199465 3 1 0 0.829277 1.275168 -1.317096 4 6 0 1.413307 -0.006415 0.277323 5 6 0 0.972747 -1.210553 -0.257157 6 1 0 1.805377 -0.008216 1.279202 7 1 0 1.292523 -2.131734 0.197778 8 1 0 0.817579 -1.281821 -1.317763 9 6 0 -0.984133 -1.201967 0.257255 10 1 0 -1.312154 -2.119667 -0.198850 11 1 0 -0.830286 -1.275303 1.317873 12 6 0 -1.413208 0.006282 -0.277284 13 6 0 -0.971513 1.210632 0.256375 14 1 0 -1.805234 0.007811 -1.279181 15 1 0 -1.290788 2.131696 -0.199114 16 1 0 -0.816844 1.282310 1.317020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 H 1.074244 1.801419 0.000000 4 C 1.389407 2.130223 2.127373 0.000000 5 C 2.412571 3.378536 2.706079 1.389140 0.000000 6 H 2.121159 2.437132 3.056241 1.075864 2.121152 7 H 3.378752 4.251673 3.757183 2.130234 1.076010 8 H 2.706130 3.757216 2.557016 2.127405 1.074263 9 C 3.148291 4.037761 3.450106 2.679079 2.023382 10 H 4.037773 5.001093 4.166666 3.481481 2.459809 11 H 3.450023 4.166681 4.025185 2.779664 2.394961 12 C 2.677883 3.480415 2.778492 2.880440 2.678409 13 C 2.020490 2.457156 2.392242 2.677500 3.147380 14 H 3.200833 4.044150 2.923744 3.575180 3.200956 15 H 2.457001 2.631678 2.545231 3.480035 4.037027 16 H 2.391829 2.544819 3.106177 2.777653 3.448918 6 7 8 9 10 6 H 0.000000 7 H 2.437586 0.000000 8 H 3.056475 1.801330 0.000000 9 C 3.201684 2.459912 2.394415 0.000000 10 H 4.044980 2.634730 2.547492 1.076012 0.000000 11 H 2.924675 2.548412 3.108388 1.074224 1.801554 12 C 3.575213 3.481060 2.778168 1.389137 2.129794 13 C 3.200451 4.037413 3.448345 2.412632 3.378485 14 H 4.425166 4.044151 2.922976 2.120944 2.436474 15 H 4.043622 5.000785 4.165175 3.378701 4.251417 16 H 2.922829 4.166273 4.023455 2.706052 3.757212 11 12 13 14 15 11 H 0.000000 12 C 2.127624 0.000000 13 C 2.706769 1.389369 0.000000 14 H 3.056402 1.075864 2.121274 0.000000 15 H 3.757786 2.130371 1.075995 2.437640 0.000000 16 H 2.557648 2.127370 1.074257 3.056390 1.801317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982809 1.201995 -0.256401 2 1 0 1.310508 2.119899 0.199465 3 1 0 0.829279 1.275167 -1.317096 4 6 0 1.413307 -0.006417 0.277323 5 6 0 0.972745 -1.210555 -0.257157 6 1 0 1.805377 -0.008219 1.279202 7 1 0 1.292520 -2.131736 0.197778 8 1 0 0.817577 -1.281822 -1.317763 9 6 0 -0.984135 -1.201966 0.257255 10 1 0 -1.312157 -2.119665 -0.198850 11 1 0 -0.830288 -1.275302 1.317873 12 6 0 -1.413208 0.006284 -0.277284 13 6 0 -0.971511 1.210633 0.256375 14 1 0 -1.805234 0.007814 -1.279181 15 1 0 -1.290785 2.131698 -0.199114 16 1 0 -0.816842 1.282311 1.317020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900668 4.0292736 2.4696505 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 231.7044634477 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= 4.05D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554489038 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0088 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 nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.51D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.95D-05 1.65D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.66D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -10.18068 -10.18066 -10.18064 -10.18062 -10.16434 Alpha occ. eigenvalues -- -10.16434 -0.80934 -0.75418 -0.69855 -0.63367 Alpha occ. eigenvalues -- -0.55678 -0.54555 -0.47454 -0.45429 -0.43556 Alpha occ. eigenvalues -- -0.40543 -0.37425 -0.36268 -0.35920 -0.35153 Alpha occ. eigenvalues -- -0.33790 -0.25126 -0.19880 Alpha virt. eigenvalues -- 0.00322 0.05002 0.11105 0.11484 0.13351 Alpha virt. eigenvalues -- 0.14401 0.15291 0.15850 0.19330 0.19530 Alpha virt. eigenvalues -- 0.20368 0.20550 0.22947 0.31505 0.32011 Alpha virt. eigenvalues -- 0.36222 0.36523 0.50409 0.50719 0.51348 Alpha virt. eigenvalues -- 0.52528 0.57455 0.57512 0.60770 0.63217 Alpha virt. eigenvalues -- 0.63434 0.65718 0.67285 0.73294 0.75313 Alpha virt. eigenvalues -- 0.80022 0.81752 0.82571 0.85327 0.87113 Alpha virt. eigenvalues -- 0.87611 0.88490 0.91297 0.95027 0.95389 Alpha virt. eigenvalues -- 0.96019 0.97175 0.99097 1.07669 1.17153 Alpha virt. eigenvalues -- 1.18925 1.22687 1.23509 1.37997 1.39806 Alpha virt. eigenvalues -- 1.41826 1.54291 1.56191 1.56342 1.73349 Alpha virt. eigenvalues -- 1.74409 1.74822 1.79689 1.81716 1.90162 Alpha virt. eigenvalues -- 1.99393 2.02611 2.04785 2.07408 2.08753 Alpha virt. eigenvalues -- 2.10223 2.24407 2.27047 2.27315 2.27705 Alpha virt. eigenvalues -- 2.30189 2.30973 2.33057 2.50911 2.54281 Alpha virt. eigenvalues -- 2.60241 2.60508 2.77870 2.81348 2.86810 Alpha virt. eigenvalues -- 2.89758 4.17381 4.27069 4.28221 4.41793 Alpha virt. eigenvalues -- 4.42242 4.51017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088228 0.362209 0.377002 0.566202 -0.046256 -0.054943 2 H 0.362209 0.574663 -0.042435 -0.028267 0.005822 -0.007561 3 H 0.377002 -0.042435 0.571776 -0.033445 -0.009268 0.005999 4 C 0.566202 -0.028267 -0.033445 4.785796 0.567085 0.379922 5 C -0.046256 0.005822 -0.009268 0.567085 5.088003 -0.054894 6 H -0.054943 -0.007561 0.005999 0.379922 -0.054894 0.617855 7 H 0.005822 -0.000231 -0.000097 -0.028258 0.362190 -0.007562 8 H -0.009270 -0.000096 0.005315 -0.033473 0.377013 0.005999 9 C -0.023343 0.000593 -0.000200 -0.038071 0.136709 -0.001118 10 H 0.000592 -0.000002 -0.000044 0.001922 -0.008601 -0.000044 11 H -0.000200 -0.000044 0.000079 -0.006929 -0.020451 0.001537 12 C -0.038218 0.001938 -0.006958 -0.052204 -0.038122 -0.000373 13 C 0.137856 -0.008750 -0.020622 -0.038256 -0.023371 -0.001116 14 H -0.001116 -0.000045 0.001545 -0.000372 -0.001119 0.000027 15 H -0.008760 -0.000763 -0.002031 0.001936 0.000595 -0.000045 16 H -0.020640 -0.002031 0.002260 -0.006957 -0.000202 0.001549 7 8 9 10 11 12 1 C 0.005822 -0.009270 -0.023343 0.000592 -0.000200 -0.038218 2 H -0.000231 -0.000096 0.000593 -0.000002 -0.000044 0.001938 3 H -0.000097 0.005315 -0.000200 -0.000044 0.000079 -0.006958 4 C -0.028258 -0.033473 -0.038071 0.001922 -0.006929 -0.052204 5 C 0.362190 0.377013 0.136709 -0.008601 -0.020451 -0.038122 6 H -0.007562 0.005999 -0.001118 -0.000044 0.001537 -0.000373 7 H 0.574637 -0.042506 -0.008608 -0.000761 -0.002007 0.001921 8 H -0.042506 0.571782 -0.020480 -0.002009 0.002237 -0.006937 9 C -0.008608 -0.020480 5.087989 0.362185 0.377026 0.567027 10 H -0.000761 -0.002009 0.362185 0.574669 -0.042482 -0.028287 11 H -0.002007 0.002237 0.377026 -0.042482 0.571643 -0.033448 12 C 0.001921 -0.006937 0.567027 -0.028287 -0.033448 4.785789 13 C 0.000594 -0.000203 -0.046271 0.005826 -0.009269 0.566291 14 H -0.000045 0.001543 -0.054895 -0.007579 0.005998 0.379922 15 H -0.000002 -0.000045 0.005822 -0.000231 -0.000096 -0.028253 16 H -0.000044 0.000080 -0.009257 -0.000096 0.005308 -0.033456 13 14 15 16 1 C 0.137856 -0.001116 -0.008760 -0.020640 2 H -0.008750 -0.000045 -0.000763 -0.002031 3 H -0.020622 0.001545 -0.002031 0.002260 4 C -0.038256 -0.000372 0.001936 -0.006957 5 C -0.023371 -0.001119 0.000595 -0.000202 6 H -0.001116 0.000027 -0.000045 0.001549 7 H 0.000594 -0.000045 -0.000002 -0.000044 8 H -0.000203 0.001543 -0.000045 0.000080 9 C -0.046271 -0.054895 0.005822 -0.009257 10 H 0.005826 -0.007579 -0.000231 -0.000096 11 H -0.009269 0.005998 -0.000096 0.005308 12 C 0.566291 0.379922 -0.028253 -0.033456 13 C 5.088173 -0.054934 0.362209 0.376996 14 H -0.054934 0.617849 -0.007554 0.005999 15 H 0.362209 -0.007554 0.574658 -0.042446 16 H 0.376996 0.005999 -0.042446 0.571832 Mulliken charges: 1 1 C -0.335167 2 H 0.145000 3 H 0.151123 4 C -0.036631 5 C -0.335134 6 H 0.114768 7 H 0.144956 8 H 0.151052 9 C -0.335109 10 H 0.144943 11 H 0.151097 12 C -0.036631 13 C -0.335153 14 H 0.114775 15 H 0.145006 16 H 0.151105 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039044 4 C 0.078137 5 C -0.039126 9 C -0.039069 12 C 0.078144 13 C -0.039042 APT charges: 1 1 C -0.870178 2 H 0.496843 3 H 0.367282 4 C -0.409474 5 C -0.870655 6 H 0.421697 7 H 0.497078 8 H 0.367377 9 C -0.870430 10 H 0.496869 11 H 0.367668 12 C -0.409511 13 C -0.870299 14 H 0.421699 15 H 0.496867 16 H 0.367165 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006053 4 C 0.012223 5 C -0.006200 9 C -0.005892 12 C 0.012188 13 C -0.006267 Electronic spatial extent (au): = 567.9113 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0011 Z= -0.0001 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1928 YY= -35.4654 ZZ= -36.1380 XY= 0.0324 XZ= 1.7064 YZ= -0.0073 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2607 YY= 2.4667 ZZ= 1.7941 XY= 0.0324 XZ= 1.7064 YZ= -0.0073 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= 0.0015 ZZZ= 0.0009 XYY= 0.0012 XXY= -0.0043 XXZ= 0.0000 XZZ= -0.0013 YZZ= -0.0016 YYZ= -0.0002 XYZ= 0.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1087 YYYY= -312.5098 ZZZZ= -90.7348 XXXY= 0.2065 XXXZ= 10.4081 YYYX= 0.0517 YYYZ= -0.0439 ZZZX= 1.5349 ZZZY= -0.0108 XXYY= -111.0013 XXZZ= -73.0340 YYZZ= -69.1451 XXYZ= -0.0139 YYXZ= 3.5305 ZZXY= 0.0127 N-N= 2.317044634477D+02 E-N=-1.005803034048D+03 KE= 2.325109751768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.996 0.009 121.068 11.561 -0.054 77.532 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006036793 0.002198501 0.004109629 2 1 0.003785033 0.008001644 0.002750671 3 1 -0.000688259 0.001046936 -0.009252062 4 6 0.008837261 -0.000172584 -0.004080279 5 6 -0.005640539 -0.002083303 0.004160848 6 1 0.002585779 -0.000036992 0.009828295 7 1 0.003663040 -0.008010446 0.002787810 8 1 -0.000793821 -0.000997464 -0.009210009 9 6 0.005660486 -0.002115804 -0.004260747 10 1 -0.003727801 -0.008006212 -0.002737658 11 1 0.000802580 -0.001011981 0.009227484 12 6 -0.008862560 -0.000072518 0.004102457 13 6 0.006040913 0.002198712 -0.004078626 14 1 -0.002579809 0.000020052 -0.009829051 15 1 -0.003722199 0.008016933 -0.002765585 16 1 0.000676689 0.001024525 0.009246823 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829051 RMS 0.005226056 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012704480 RMS 0.004206917 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03857 0.00488 0.00819 0.00997 0.01196 Eigenvalues --- 0.01536 0.02505 0.02615 0.03852 0.03971 Eigenvalues --- 0.04155 0.04301 0.05333 0.05400 0.05416 Eigenvalues --- 0.05606 0.05684 0.05843 0.06146 0.06814 Eigenvalues --- 0.06982 0.07273 0.08266 0.10888 0.11939 Eigenvalues --- 0.13769 0.14627 0.15263 0.37521 0.37935 Eigenvalues --- 0.38058 0.38167 0.38194 0.38306 0.38313 Eigenvalues --- 0.38600 0.38672 0.38733 0.38941 0.45592 Eigenvalues --- 0.49268 0.51988 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D1 D16 1 -0.56529 0.56456 -0.11357 -0.11303 -0.11285 D33 D41 D2 D19 D34 1 -0.11234 -0.11018 -0.11012 -0.10998 -0.10995 RFO step: Lambda0=6.688450706D-07 Lambda=-4.45319285D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01600081 RMS(Int)= 0.00045733 Iteration 2 RMS(Cart)= 0.00033366 RMS(Int)= 0.00027504 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R2 2.03003 0.00930 0.00000 0.02478 0.02478 2.05480 R3 2.62560 0.01270 0.00000 0.02812 0.02812 2.65372 R4 3.81817 0.00258 0.00000 -0.04454 -0.04454 3.77364 R5 2.62509 0.01249 0.00000 0.02857 0.02858 2.65367 R6 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R7 2.03336 0.00913 0.00000 0.02412 0.02412 2.05748 R8 2.03006 0.00927 0.00000 0.02473 0.02473 2.05479 R9 3.82364 0.00266 0.00000 -0.05013 -0.05013 3.77350 R10 2.03337 0.00913 0.00000 0.02411 0.02411 2.05748 R11 2.02999 0.00929 0.00000 0.02480 0.02480 2.05479 R12 2.62509 0.01254 0.00000 0.02862 0.02862 2.65371 R13 2.62553 0.01268 0.00000 0.02815 0.02814 2.65367 R14 2.03309 0.01010 0.00000 0.02607 0.02607 2.05916 R15 2.03334 0.00914 0.00000 0.02415 0.02415 2.05748 R16 2.03005 0.00929 0.00000 0.02474 0.02474 2.05480 A1 1.98641 -0.00042 0.00000 -0.01473 -0.01526 1.97114 A2 2.07697 0.00005 0.00000 -0.00683 -0.00751 2.06946 A3 1.75525 0.00084 0.00000 0.02433 0.02430 1.77956 A4 2.07466 -0.00032 0.00000 -0.01050 -0.01102 2.06365 A5 1.68309 -0.00022 0.00000 0.01177 0.01190 1.69499 A6 1.77820 0.00057 0.00000 0.02058 0.02058 1.79879 A7 2.10347 0.00019 0.00000 -0.00455 -0.00519 2.09828 A8 2.06246 -0.00023 0.00000 -0.00604 -0.00642 2.05604 A9 2.06283 -0.00027 0.00000 -0.00644 -0.00681 2.05603 A10 2.07735 0.00005 0.00000 -0.00713 -0.00783 2.06952 A11 2.07508 -0.00030 0.00000 -0.01083 -0.01137 2.06371 A12 1.77749 0.00056 0.00000 0.02134 0.02134 1.79883 A13 1.98619 -0.00038 0.00000 -0.01454 -0.01509 1.97110 A14 1.75541 0.00085 0.00000 0.02411 0.02411 1.77951 A15 1.68262 -0.00031 0.00000 0.01211 0.01223 1.69485 A16 1.75529 0.00082 0.00000 0.02430 0.02428 1.77956 A17 1.68325 -0.00032 0.00000 0.01169 0.01182 1.69507 A18 1.77684 0.00060 0.00000 0.02193 0.02192 1.79876 A19 1.98663 -0.00040 0.00000 -0.01494 -0.01548 1.97115 A20 2.07664 0.00009 0.00000 -0.00652 -0.00725 2.06939 A21 2.07549 -0.00032 0.00000 -0.01127 -0.01181 2.06368 A22 2.10361 0.00018 0.00000 -0.00467 -0.00531 2.09830 A23 2.06250 -0.00024 0.00000 -0.00609 -0.00646 2.05604 A24 2.06270 -0.00026 0.00000 -0.00630 -0.00668 2.05602 A25 1.77860 0.00053 0.00000 0.02022 0.02023 1.79883 A26 1.75507 0.00087 0.00000 0.02441 0.02439 1.77946 A27 1.68262 -0.00021 0.00000 0.01204 0.01216 1.69479 A28 2.07726 0.00004 0.00000 -0.00705 -0.00772 2.06954 A29 2.07470 -0.00032 0.00000 -0.01045 -0.01097 2.06372 A30 1.98620 -0.00041 0.00000 -0.01453 -0.01507 1.97113 D1 3.10235 0.00026 0.00000 0.00125 0.00111 3.10347 D2 0.31536 0.00130 0.00000 0.05603 0.05583 0.37119 D3 -0.62592 -0.00114 0.00000 -0.06227 -0.06203 -0.68794 D4 2.87027 -0.00009 0.00000 -0.00748 -0.00730 2.86297 D5 1.19424 -0.00116 0.00000 -0.03912 -0.03908 1.15516 D6 -1.59276 -0.00012 0.00000 0.01566 0.01564 -1.57712 D7 -3.10360 0.00008 0.00000 0.00254 0.00257 -3.10103 D8 1.03408 -0.00048 0.00000 -0.00616 -0.00636 1.02772 D9 -0.98567 -0.00019 0.00000 0.00057 0.00049 -0.98518 D10 1.15946 0.00038 0.00000 0.00954 0.00970 1.16916 D11 -0.98605 -0.00017 0.00000 0.00084 0.00077 -0.98528 D12 -3.00580 0.00012 0.00000 0.00757 0.00762 -2.99818 D13 -0.95848 0.00064 0.00000 0.01155 0.01181 -0.94667 D14 -3.10399 0.00009 0.00000 0.00285 0.00289 -3.10110 D15 1.15945 0.00038 0.00000 0.00958 0.00974 1.16919 D16 -3.10238 -0.00020 0.00000 -0.00136 -0.00121 -3.10359 D17 0.62490 0.00109 0.00000 0.06305 0.06280 0.68770 D18 -1.19439 0.00122 0.00000 0.03914 0.03911 -1.15528 D19 -0.31545 -0.00123 0.00000 -0.05607 -0.05586 -0.37131 D20 -2.87136 0.00005 0.00000 0.00833 0.00815 -2.86320 D21 1.59253 0.00019 0.00000 -0.01558 -0.01554 1.57700 D22 3.10366 -0.00006 0.00000 -0.00252 -0.00253 3.10113 D23 -1.15912 -0.00039 0.00000 -0.00975 -0.00991 -1.16903 D24 0.95939 -0.00067 0.00000 -0.01227 -0.01253 0.94686 D25 -1.03419 0.00051 0.00000 0.00635 0.00657 -1.02762 D26 0.98621 0.00018 0.00000 -0.00089 -0.00081 0.98540 D27 3.10472 -0.00010 0.00000 -0.00340 -0.00343 3.10129 D28 0.98562 0.00021 0.00000 -0.00043 -0.00035 0.98528 D29 3.00602 -0.00012 0.00000 -0.00767 -0.00773 2.99830 D30 -1.15866 -0.00040 0.00000 -0.01018 -0.01034 -1.16900 D31 -1.19423 0.00121 0.00000 0.03901 0.03898 -1.15525 D32 1.59289 0.00016 0.00000 -0.01588 -0.01583 1.57706 D33 -3.10134 -0.00023 0.00000 -0.00232 -0.00217 -3.10351 D34 -0.31422 -0.00127 0.00000 -0.05720 -0.05699 -0.37120 D35 0.62556 0.00108 0.00000 0.06264 0.06239 0.68795 D36 -2.87050 0.00004 0.00000 0.00776 0.00758 -2.86292 D37 1.19464 -0.00118 0.00000 -0.03950 -0.03946 1.15518 D38 3.10291 0.00025 0.00000 0.00066 0.00053 3.10344 D39 -0.62522 -0.00115 0.00000 -0.06276 -0.06252 -0.68774 D40 -1.59245 -0.00015 0.00000 0.01534 0.01532 -1.57713 D41 0.31583 0.00128 0.00000 0.05550 0.05530 0.37113 D42 2.87088 -0.00011 0.00000 -0.00791 -0.00774 2.86313 Item Value Threshold Converged? Maximum Force 0.012704 0.000450 NO RMS Force 0.004207 0.000300 NO Maximum Displacement 0.036708 0.001800 NO RMS Displacement 0.015856 0.001200 NO Predicted change in Energy=-2.352833D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972211 1.213121 -0.249972 2 1 0 1.326011 2.139034 0.200506 3 1 0 0.833450 1.291144 -1.325612 4 6 0 1.430106 -0.006573 0.274146 5 6 0 0.960999 -1.221850 -0.250251 6 1 0 1.818263 -0.008490 1.292327 7 1 0 1.306306 -2.151130 0.199893 8 1 0 0.821291 -1.298329 -1.325871 9 6 0 -0.972159 -1.213099 0.249992 10 1 0 -1.326002 -2.139011 -0.200459 11 1 0 -0.833393 -1.291097 1.325627 12 6 0 -1.430102 0.006545 -0.274194 13 6 0 -0.961059 1.221884 0.250115 14 1 0 -1.818287 0.008380 -1.292365 15 1 0 -1.306292 2.151121 -0.200172 16 1 0 -0.821381 1.298472 1.325734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088770 0.000000 3 H 1.087356 1.813992 0.000000 4 C 1.404286 2.149393 2.144596 0.000000 5 C 2.434997 3.410566 2.736386 1.404262 0.000000 6 H 2.141687 2.458911 3.084235 1.089662 2.141657 7 H 3.410598 4.290209 3.794734 2.149410 1.088773 8 H 2.736369 3.794738 2.589501 2.144608 1.087349 9 C 3.149140 4.064582 3.466119 2.688338 1.996852 10 H 4.064606 5.049318 4.206562 3.516912 2.464556 11 H 3.466096 4.206509 4.058990 2.806963 2.389148 12 C 2.688404 3.516960 2.807017 2.912325 2.688288 13 C 1.996922 2.464612 2.389137 2.688374 3.149049 14 H 3.213232 4.081048 2.945895 3.606415 3.213083 15 H 2.464528 2.662650 2.566062 3.516887 4.064487 16 H 2.388955 2.565926 3.125405 2.806808 3.465924 6 7 8 9 10 6 H 0.000000 7 H 2.458947 0.000000 8 H 3.084251 1.813965 0.000000 9 C 3.213098 2.464511 2.388948 0.000000 10 H 4.080923 2.662606 2.565962 1.088772 0.000000 11 H 2.945755 2.566173 3.125455 1.087349 1.813990 12 C 3.606396 3.516852 2.806686 1.404284 2.149345 13 C 3.213201 4.064565 3.465830 2.435008 3.410545 14 H 4.461548 4.080858 2.945502 2.141684 2.458840 15 H 4.080970 5.049266 4.206247 3.410612 4.290178 16 H 2.945672 4.206462 4.058665 2.736411 3.794759 11 12 13 14 15 11 H 0.000000 12 C 2.144612 0.000000 13 C 2.736439 1.404262 0.000000 14 H 3.084240 1.089662 2.141653 0.000000 15 H 3.794807 2.149422 1.088773 2.458936 0.000000 16 H 2.589596 2.144618 1.087351 3.084250 1.813984 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.966171 1.216836 -0.255227 2 1 0 1.318809 2.144142 0.193293 3 1 0 0.821339 1.294239 -1.330110 4 6 0 1.431573 -0.001042 0.266496 5 6 0 0.964349 -1.218160 -0.255305 6 1 0 1.825194 -0.001382 1.282580 7 1 0 1.315648 -2.146066 0.193033 8 1 0 0.819166 -1.295261 -1.330156 9 6 0 -0.966116 -1.216825 0.255306 10 1 0 -1.318797 -2.144130 -0.193186 11 1 0 -0.821279 -1.294203 1.330185 12 6 0 -1.431566 0.001003 -0.266485 13 6 0 -0.964407 1.218183 0.255230 14 1 0 -1.825214 0.001261 -1.282558 15 1 0 -1.315632 2.146046 -0.193251 16 1 0 -0.819254 1.295393 1.330079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175125 4.0185696 2.4437160 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 230.1996751357 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= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chair_optfreq_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000014 -0.002797 -0.001926 Ang= 0.39 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904813 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 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 -0.001303374 0.000196054 0.000722577 2 1 0.000279668 0.000418316 0.000029974 3 1 0.000130349 0.000154491 -0.000503887 4 6 0.001415384 0.000013519 -0.000783725 5 6 -0.001328695 -0.000219198 0.000722376 6 1 -0.000122038 0.000000653 0.000601653 7 1 0.000279554 -0.000416031 0.000032015 8 1 0.000140342 -0.000151369 -0.000510301 9 6 0.001309210 -0.000209462 -0.000735330 10 1 -0.000278176 -0.000420811 -0.000026354 11 1 -0.000128909 -0.000152912 0.000507992 12 6 -0.001417692 0.000012554 0.000786735 13 6 0.001324192 0.000208540 -0.000719290 14 1 0.000123802 -0.000001663 -0.000602515 15 1 -0.000282831 0.000415387 -0.000029851 16 1 -0.000140784 0.000151931 0.000507929 ------------------------------------------------------------------- Cartesian Forces: Max 0.001417692 RMS 0.000602446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000864771 RMS 0.000268433 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03856 0.00488 0.00868 0.01044 0.01196 Eigenvalues --- 0.01538 0.02505 0.02615 0.03850 0.03969 Eigenvalues --- 0.04153 0.04304 0.05332 0.05397 0.05421 Eigenvalues --- 0.05603 0.05682 0.05842 0.06150 0.06810 Eigenvalues --- 0.06979 0.07271 0.08285 0.10880 0.11919 Eigenvalues --- 0.13755 0.14626 0.15252 0.37518 0.37935 Eigenvalues --- 0.37977 0.38167 0.38194 0.38297 0.38313 Eigenvalues --- 0.38519 0.38600 0.38672 0.38940 0.45589 Eigenvalues --- 0.49268 0.51559 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D1 D16 1 0.56685 -0.56621 0.11159 0.11108 0.11085 D33 D41 D2 D19 D34 1 0.11034 0.10798 0.10794 0.10761 0.10758 RFO step: Lambda0=9.480160823D-10 Lambda=-1.33135628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00578786 RMS(Int)= 0.00006952 Iteration 2 RMS(Cart)= 0.00005010 RMS(Int)= 0.00004987 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65372 0.00084 0.00000 0.00504 0.00504 2.65875 R4 3.77364 -0.00028 0.00000 -0.04608 -0.04608 3.72756 R5 2.65367 0.00086 0.00000 0.00507 0.00507 2.65874 R6 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R9 3.77350 -0.00029 0.00000 -0.04597 -0.04597 3.72754 R10 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R11 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R12 2.65371 0.00086 0.00000 0.00503 0.00503 2.65875 R13 2.65367 0.00085 0.00000 0.00508 0.00508 2.65875 R14 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 1.97114 -0.00009 0.00000 -0.00642 -0.00652 1.96462 A2 2.06946 0.00001 0.00000 -0.00452 -0.00460 2.06486 A3 1.77956 0.00009 0.00000 0.00645 0.00645 1.78601 A4 2.06365 -0.00007 0.00000 -0.00405 -0.00418 2.05947 A5 1.69499 0.00005 0.00000 0.00918 0.00919 1.70418 A6 1.79879 0.00008 0.00000 0.00856 0.00858 1.80737 A7 2.09828 0.00004 0.00000 -0.00396 -0.00410 2.09418 A8 2.05604 -0.00006 0.00000 -0.00237 -0.00244 2.05359 A9 2.05603 -0.00006 0.00000 -0.00235 -0.00242 2.05360 A10 2.06952 0.00001 0.00000 -0.00456 -0.00464 2.06488 A11 2.06371 -0.00007 0.00000 -0.00411 -0.00424 2.05947 A12 1.79883 0.00008 0.00000 0.00849 0.00852 1.80734 A13 1.97110 -0.00009 0.00000 -0.00637 -0.00647 1.96463 A14 1.77951 0.00009 0.00000 0.00647 0.00648 1.78599 A15 1.69485 0.00006 0.00000 0.00931 0.00932 1.70417 A16 1.77956 0.00009 0.00000 0.00640 0.00640 1.78596 A17 1.69507 0.00005 0.00000 0.00907 0.00908 1.70415 A18 1.79876 0.00008 0.00000 0.00859 0.00861 1.80737 A19 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A20 2.06939 0.00002 0.00000 -0.00443 -0.00452 2.06487 A21 2.06368 -0.00007 0.00000 -0.00408 -0.00420 2.05948 A22 2.09830 0.00004 0.00000 -0.00398 -0.00411 2.09419 A23 2.05604 -0.00006 0.00000 -0.00238 -0.00245 2.05359 A24 2.05602 -0.00006 0.00000 -0.00235 -0.00242 2.05360 A25 1.79883 0.00008 0.00000 0.00849 0.00851 1.80735 A26 1.77946 0.00010 0.00000 0.00658 0.00658 1.78604 A27 1.69479 0.00006 0.00000 0.00939 0.00940 1.70419 A28 2.06954 0.00001 0.00000 -0.00460 -0.00468 2.06486 A29 2.06372 -0.00007 0.00000 -0.00413 -0.00426 2.05946 A30 1.97113 -0.00009 0.00000 -0.00642 -0.00652 1.96461 D1 3.10347 -0.00001 0.00000 -0.00338 -0.00339 3.10007 D2 0.37119 0.00024 0.00000 0.02040 0.02036 0.39155 D3 -0.68794 -0.00027 0.00000 -0.02977 -0.02973 -0.71767 D4 2.86297 -0.00001 0.00000 -0.00600 -0.00597 2.85699 D5 1.15516 -0.00018 0.00000 -0.01501 -0.01499 1.14016 D6 -1.57712 0.00007 0.00000 0.00876 0.00876 -1.56836 D7 -3.10103 0.00003 0.00000 0.00201 0.00201 -3.09903 D8 1.02772 -0.00006 0.00000 0.00088 0.00087 1.02858 D9 -0.98518 -0.00001 0.00000 0.00330 0.00330 -0.98188 D10 1.16916 0.00008 0.00000 0.00452 0.00454 1.17370 D11 -0.98528 0.00000 0.00000 0.00339 0.00340 -0.98188 D12 -2.99818 0.00005 0.00000 0.00580 0.00583 -2.99234 D13 -0.94667 0.00011 0.00000 0.00319 0.00321 -0.94346 D14 -3.10110 0.00003 0.00000 0.00207 0.00207 -3.09903 D15 1.16919 0.00008 0.00000 0.00448 0.00451 1.17369 D16 -3.10359 0.00001 0.00000 0.00353 0.00355 -3.10003 D17 0.68770 0.00027 0.00000 0.02999 0.02994 0.71765 D18 -1.15528 0.00018 0.00000 0.01513 0.01512 -1.14016 D19 -0.37131 -0.00024 0.00000 -0.02024 -0.02020 -0.39151 D20 -2.86320 0.00002 0.00000 0.00621 0.00618 -2.85702 D21 1.57700 -0.00007 0.00000 -0.00864 -0.00864 1.56836 D22 3.10113 -0.00003 0.00000 -0.00209 -0.00209 3.09905 D23 -1.16903 -0.00008 0.00000 -0.00463 -0.00465 -1.17368 D24 0.94686 -0.00012 0.00000 -0.00336 -0.00337 0.94348 D25 -1.02762 0.00006 0.00000 -0.00096 -0.00095 -1.02856 D26 0.98540 0.00000 0.00000 -0.00350 -0.00350 0.98190 D27 3.10129 -0.00003 0.00000 -0.00223 -0.00223 3.09906 D28 0.98528 0.00001 0.00000 -0.00337 -0.00338 0.98190 D29 2.99830 -0.00005 0.00000 -0.00591 -0.00594 2.99236 D30 -1.16900 -0.00008 0.00000 -0.00465 -0.00467 -1.17367 D31 -1.15525 0.00018 0.00000 0.01510 0.01508 -1.14017 D32 1.57706 -0.00007 0.00000 -0.00871 -0.00870 1.56836 D33 -3.10351 0.00001 0.00000 0.00347 0.00349 -3.10002 D34 -0.37120 -0.00024 0.00000 -0.02033 -0.02029 -0.39150 D35 0.68795 0.00027 0.00000 0.02974 0.02969 0.71764 D36 -2.86292 0.00001 0.00000 0.00594 0.00591 -2.85701 D37 1.15518 -0.00018 0.00000 -0.01506 -0.01504 1.14014 D38 3.10344 -0.00001 0.00000 -0.00335 -0.00337 3.10007 D39 -0.68774 -0.00027 0.00000 -0.03000 -0.02995 -0.71769 D40 -1.57713 0.00007 0.00000 0.00875 0.00875 -1.56838 D41 0.37113 0.00025 0.00000 0.02046 0.02042 0.39154 D42 2.86313 -0.00002 0.00000 -0.00619 -0.00616 2.85697 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022497 0.001800 NO RMS Displacement 0.005781 0.001200 NO Predicted change in Energy=-6.740562D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.960328 1.214007 -0.247257 2 1 0 1.321245 2.139295 0.201471 3 1 0 0.831024 1.295139 -1.325035 4 6 0 1.429803 -0.006594 0.271624 5 6 0 0.949144 -1.222724 -0.247500 6 1 0 1.814401 -0.008458 1.292156 7 1 0 1.301509 -2.151387 0.201049 8 1 0 0.819080 -1.302448 -1.325289 9 6 0 -0.960323 -1.213988 0.247197 10 1 0 -1.321193 -2.139286 -0.201543 11 1 0 -0.830983 -1.295117 1.324969 12 6 0 -1.429809 0.006605 -0.271689 13 6 0 -0.949154 1.222747 0.247421 14 1 0 -1.814418 0.008454 -1.292216 15 1 0 -1.301568 2.151392 -0.201128 16 1 0 -0.819124 1.302485 1.325215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089851 0.000000 3 H 1.088535 1.811943 0.000000 4 C 1.406951 2.149778 2.145312 0.000000 5 C 2.436757 3.412214 2.741289 1.406945 0.000000 6 H 2.143281 2.458788 3.084814 1.090598 2.143281 7 H 3.412222 4.290727 3.798530 2.149785 1.089850 8 H 2.741287 3.798521 2.597614 2.145309 1.088532 9 C 3.135051 4.056124 3.460715 2.677890 1.972527 10 H 4.056107 5.044914 4.205894 3.512868 2.448801 11 H 3.460693 4.205891 4.061307 2.807309 2.376289 12 C 2.677904 3.512911 2.807352 2.910797 2.677919 13 C 1.972538 2.448853 2.376319 2.677929 3.135093 14 H 3.200705 4.074796 2.941937 3.601498 3.200704 15 H 2.448876 2.653560 2.558181 3.512946 4.056170 16 H 2.376329 2.558168 3.121997 2.807386 3.460763 6 7 8 9 10 6 H 0.000000 7 H 2.458804 0.000000 8 H 3.084816 1.811945 0.000000 9 C 3.200677 2.448822 2.376302 0.000000 10 H 4.074741 2.653449 2.558099 1.089850 0.000000 11 H 2.941875 2.558108 3.121959 1.088533 1.811951 12 C 3.601490 3.512905 2.807346 1.406949 2.149783 13 C 3.200715 4.056157 3.460734 2.436760 3.412220 14 H 4.455063 4.074770 2.941916 2.143277 2.458786 15 H 4.074815 5.044964 4.205936 3.412217 4.290723 16 H 2.941958 4.205956 4.061349 2.741295 3.798533 11 12 13 14 15 11 H 0.000000 12 C 2.145318 0.000000 13 C 2.741298 1.406949 0.000000 14 H 3.084818 1.090598 2.143285 0.000000 15 H 3.798532 2.149776 1.089850 2.458795 0.000000 16 H 2.597630 2.145307 1.088533 3.084813 1.811937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.952395 1.218768 -0.254349 2 1 0 1.311959 2.145897 0.191656 3 1 0 0.814772 1.299142 -1.331153 4 6 0 1.431777 0.000586 0.261147 5 6 0 0.953415 -1.217989 -0.254354 6 1 0 1.823867 0.000751 1.278826 7 1 0 1.313712 -2.144830 0.191655 8 1 0 0.815838 -1.298472 -1.331153 9 6 0 -0.952386 -1.218765 0.254357 10 1 0 -1.311904 -2.145905 -0.191660 11 1 0 -0.814727 -1.299137 1.331156 12 6 0 -1.431779 -0.000592 -0.261143 13 6 0 -0.953421 1.217994 0.254343 14 1 0 -1.823879 -0.000772 -1.278818 15 1 0 -1.313768 2.144818 -0.191664 16 1 0 -0.815877 1.298492 1.331147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155544 4.0609752 2.4563394 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 230.5424756088 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chair_optfreq_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000006 -0.001264 -0.000569 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981120 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000190909 0.000160572 0.000016080 2 1 -0.000004417 -0.000020374 -0.000029153 3 1 0.000031075 0.000027944 0.000019988 4 6 0.000196141 0.000002639 0.000061081 5 6 -0.000197332 -0.000159256 0.000017144 6 1 -0.000061054 -0.000000030 -0.000034169 7 1 -0.000002235 0.000020497 -0.000029320 8 1 0.000032272 -0.000028538 0.000018125 9 6 0.000192174 -0.000160463 -0.000017718 10 1 0.000001351 0.000020478 0.000030754 11 1 -0.000033307 -0.000028169 -0.000019264 12 6 -0.000195762 -0.000002396 -0.000060755 13 6 0.000195261 0.000158801 -0.000016113 14 1 0.000061357 0.000000189 0.000033983 15 1 0.000005289 -0.000020039 0.000028204 16 1 -0.000029904 0.000028146 -0.000018865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197332 RMS 0.000086787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174892 RMS 0.000043473 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03855 0.00488 0.00778 0.01000 0.01196 Eigenvalues --- 0.01537 0.02504 0.02614 0.03848 0.03967 Eigenvalues --- 0.04150 0.04301 0.05331 0.05395 0.05421 Eigenvalues --- 0.05600 0.05679 0.05840 0.06151 0.06806 Eigenvalues --- 0.06976 0.07269 0.08286 0.10871 0.11897 Eigenvalues --- 0.13741 0.14618 0.15240 0.37515 0.37935 Eigenvalues --- 0.37977 0.38167 0.38194 0.38298 0.38313 Eigenvalues --- 0.38523 0.38600 0.38672 0.38939 0.45586 Eigenvalues --- 0.49267 0.51429 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D1 D16 1 -0.56713 0.56664 -0.11088 -0.11038 -0.11016 D33 D41 D2 D19 D34 1 -0.10966 -0.10717 -0.10713 -0.10673 -0.10670 RFO step: Lambda0=3.011385238D-11 Lambda=-3.90616321D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00130532 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72756 -0.00010 0.00000 -0.00944 -0.00944 3.71812 R5 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R6 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06082 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72754 -0.00010 0.00000 -0.00942 -0.00942 3.71812 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R14 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06082 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96462 -0.00002 0.00000 -0.00122 -0.00122 1.96340 A2 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A3 1.78601 0.00000 0.00000 0.00101 0.00101 1.78702 A4 2.05947 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A5 1.70418 0.00002 0.00000 0.00188 0.00188 1.70606 A6 1.80737 -0.00001 0.00000 0.00138 0.00139 1.80875 A7 2.09418 0.00003 0.00000 -0.00062 -0.00062 2.09356 A8 2.05359 -0.00002 0.00000 -0.00047 -0.00047 2.05312 A9 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A10 2.06488 0.00001 0.00000 -0.00096 -0.00097 2.06391 A11 2.05947 -0.00001 0.00000 -0.00061 -0.00061 2.05886 A12 1.80734 0.00000 0.00000 0.00141 0.00141 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.78599 0.00000 0.00000 0.00105 0.00105 1.78704 A15 1.70417 0.00002 0.00000 0.00190 0.00190 1.70607 A16 1.78596 0.00000 0.00000 0.00106 0.00106 1.78703 A17 1.70415 0.00002 0.00000 0.00190 0.00190 1.70606 A18 1.80737 -0.00001 0.00000 0.00138 0.00138 1.80875 A19 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A20 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 A21 2.05948 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A22 2.09419 0.00003 0.00000 -0.00062 -0.00062 2.09356 A23 2.05359 -0.00002 0.00000 -0.00047 -0.00047 2.05312 A24 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A25 1.80735 0.00000 0.00000 0.00141 0.00141 1.80876 A26 1.78604 0.00000 0.00000 0.00100 0.00100 1.78703 A27 1.70419 0.00002 0.00000 0.00188 0.00188 1.70607 A28 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06391 A29 2.05946 -0.00001 0.00000 -0.00060 -0.00060 2.05886 A30 1.96461 -0.00002 0.00000 -0.00121 -0.00122 1.96340 D1 3.10007 0.00000 0.00000 -0.00076 -0.00076 3.09931 D2 0.39155 0.00002 0.00000 0.00325 0.00325 0.39480 D3 -0.71767 -0.00002 0.00000 -0.00539 -0.00539 -0.72306 D4 2.85699 0.00000 0.00000 -0.00138 -0.00137 2.85562 D5 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13767 D6 -1.56836 0.00002 0.00000 0.00152 0.00152 -1.56685 D7 -3.09903 0.00001 0.00000 0.00063 0.00063 -3.09840 D8 1.02858 -0.00001 0.00000 0.00065 0.00065 1.02923 D9 -0.98188 0.00001 0.00000 0.00110 0.00110 -0.98078 D10 1.17370 0.00002 0.00000 0.00108 0.00108 1.17478 D11 -0.98188 0.00001 0.00000 0.00110 0.00110 -0.98077 D12 -2.99234 0.00002 0.00000 0.00156 0.00156 -2.99078 D13 -0.94346 0.00002 0.00000 0.00061 0.00061 -0.94285 D14 -3.09903 0.00001 0.00000 0.00063 0.00063 -3.09840 D15 1.17369 0.00002 0.00000 0.00108 0.00108 1.17477 D16 -3.10003 0.00000 0.00000 0.00070 0.00070 -3.09933 D17 0.71765 0.00002 0.00000 0.00542 0.00542 0.72307 D18 -1.14016 0.00000 0.00000 0.00250 0.00250 -1.13767 D19 -0.39151 -0.00002 0.00000 -0.00331 -0.00331 -0.39482 D20 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D21 1.56836 -0.00002 0.00000 -0.00152 -0.00152 1.56684 D22 3.09905 -0.00001 0.00000 -0.00065 -0.00065 3.09840 D23 -1.17368 -0.00002 0.00000 -0.00111 -0.00111 -1.17478 D24 0.94348 -0.00003 0.00000 -0.00064 -0.00064 0.94285 D25 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D26 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D27 3.09906 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D28 0.98190 -0.00001 0.00000 -0.00112 -0.00112 0.98078 D29 2.99236 -0.00002 0.00000 -0.00158 -0.00158 2.99078 D30 -1.17367 -0.00002 0.00000 -0.00111 -0.00111 -1.17478 D31 -1.14017 0.00001 0.00000 0.00250 0.00250 -1.13766 D32 1.56836 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D33 -3.10002 0.00000 0.00000 0.00071 0.00071 -3.09931 D34 -0.39150 -0.00002 0.00000 -0.00331 -0.00331 -0.39480 D35 0.71764 0.00002 0.00000 0.00542 0.00541 0.72306 D36 -2.85701 0.00000 0.00000 0.00140 0.00140 -2.85562 D37 1.14014 0.00000 0.00000 -0.00247 -0.00247 1.13767 D38 3.10007 0.00000 0.00000 -0.00074 -0.00074 3.09933 D39 -0.71769 -0.00002 0.00000 -0.00538 -0.00538 -0.72307 D40 -1.56838 0.00002 0.00000 0.00154 0.00154 -1.56684 D41 0.39154 0.00002 0.00000 0.00328 0.00328 0.39482 D42 2.85697 0.00000 0.00000 -0.00137 -0.00136 2.85561 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004676 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-1.953039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957873 1.214280 -0.246814 2 1 0 1.319963 2.139216 0.201770 3 1 0 0.830408 1.296230 -1.324808 4 6 0 1.429329 -0.006581 0.271133 5 6 0 0.946676 -1.222963 -0.247044 6 1 0 1.813302 -0.008438 1.291836 7 1 0 1.300271 -2.151268 0.201360 8 1 0 0.818482 -1.303529 -1.325055 9 6 0 -0.957878 -1.214265 0.246744 10 1 0 -1.319972 -2.139200 -0.201842 11 1 0 -0.830416 -1.296217 1.324737 12 6 0 -1.429333 0.006596 -0.271202 13 6 0 -0.946680 1.222979 0.246976 14 1 0 -1.813307 0.008454 -1.291906 15 1 0 -1.300273 2.151285 -0.201427 16 1 0 -0.818483 1.303543 1.324987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811279 0.000000 4 C 1.407495 2.149702 2.145472 0.000000 5 C 2.437269 3.412482 2.742523 1.407497 0.000000 6 H 2.143419 2.458464 3.084650 1.090539 2.143424 7 H 3.412478 4.290530 3.799369 2.149699 1.089883 8 H 2.742516 3.799366 2.599787 2.145467 1.088593 9 C 3.132336 4.054186 3.459816 2.675416 1.967544 10 H 4.054186 5.043511 4.205635 3.511470 2.445245 11 H 3.459819 4.205638 4.061922 2.807078 2.373587 12 C 2.675415 3.511467 2.807075 2.909682 2.675410 13 C 1.967543 2.445242 2.373586 2.675410 3.132329 14 H 3.197760 4.072911 2.940864 3.599723 3.197754 15 H 2.445252 2.651104 2.555954 3.511470 4.054184 16 H 2.373598 2.555957 3.120947 2.807079 3.459813 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084648 1.811278 0.000000 9 C 3.197762 2.445255 2.373599 0.000000 10 H 4.072914 2.651111 2.555961 1.089883 0.000000 11 H 2.940868 2.555957 3.120948 1.088592 1.811278 12 C 3.599723 3.511472 2.807082 1.407495 2.149700 13 C 3.197753 4.054184 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940869 2.143418 2.458462 15 H 4.072909 5.043513 4.205639 3.412480 4.290530 16 H 2.940865 4.205636 4.061921 2.742517 3.799365 11 12 13 14 15 11 H 0.000000 12 C 2.145472 0.000000 13 C 2.742524 1.407497 0.000000 14 H 3.084649 1.090539 2.143425 0.000000 15 H 3.799370 2.149701 1.089883 2.458469 0.000000 16 H 2.599788 2.145467 1.088593 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950421 1.218591 -0.254202 2 1 0 1.311737 2.145206 0.191534 3 1 0 0.814310 1.299859 -1.331189 4 6 0 1.431387 -0.000065 0.260183 5 6 0 0.950304 -1.218678 -0.254199 6 1 0 1.823192 -0.000079 1.277907 7 1 0 1.311549 -2.145323 0.191531 8 1 0 0.814202 -1.299928 -1.331190 9 6 0 -0.950422 -1.218591 0.254200 10 1 0 -1.311740 -2.145205 -0.191536 11 1 0 -0.814313 -1.299861 1.331188 12 6 0 -1.431386 0.000065 -0.260183 13 6 0 -0.950303 1.218678 0.254200 14 1 0 -1.823192 0.000081 -1.277907 15 1 0 -1.311546 2.145325 -0.191529 16 1 0 -0.814199 1.299927 1.331191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709149 2.4592572 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 230.6277461632 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chair_optfreq_631g_d_part_f.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000228 0.000231 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 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 -0.000003119 0.000026177 -0.000013467 2 1 -0.000001844 -0.000006241 0.000000711 3 1 0.000004770 -0.000000535 0.000007309 4 6 0.000016642 -0.000000504 0.000034475 5 6 0.000000178 -0.000024104 -0.000014342 6 1 -0.000005242 -0.000000286 -0.000007429 7 1 -0.000002800 0.000005720 0.000001150 8 1 0.000003522 0.000000059 0.000007720 9 6 0.000002915 -0.000026322 0.000013674 10 1 0.000002021 0.000006079 -0.000000799 11 1 -0.000004599 0.000000551 -0.000007259 12 6 -0.000016682 0.000001248 -0.000034493 13 6 0.000000071 0.000023811 0.000014272 14 1 0.000005247 0.000000321 0.000007418 15 1 0.000002614 -0.000005904 -0.000001110 16 1 -0.000003695 -0.000000070 -0.000007828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034493 RMS 0.000011981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023415 RMS 0.000005506 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03855 0.00488 0.00788 0.01005 0.01196 Eigenvalues --- 0.01537 0.02504 0.02614 0.03847 0.03967 Eigenvalues --- 0.04150 0.04301 0.05330 0.05394 0.05420 Eigenvalues --- 0.05600 0.05679 0.05840 0.06147 0.06805 Eigenvalues --- 0.06975 0.07268 0.08279 0.10869 0.11893 Eigenvalues --- 0.13738 0.14616 0.15238 0.37514 0.37935 Eigenvalues --- 0.37961 0.38167 0.38194 0.38296 0.38313 Eigenvalues --- 0.38514 0.38600 0.38672 0.38939 0.45585 Eigenvalues --- 0.49267 0.51443 Eigenvectors required to have negative eigenvalues: R9 R4 D38 D1 D16 1 -0.56718 0.56672 -0.11076 -0.11025 -0.11003 D33 D41 D2 D19 D34 1 -0.10954 -0.10701 -0.10697 -0.10659 -0.10656 RFO step: Lambda0=1.491862189D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002542 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A3 1.78702 0.00000 0.00000 0.00000 0.00000 1.78703 A4 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78704 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78703 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A21 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A28 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09931 0.00000 0.00000 0.00002 0.00002 3.09933 D2 0.39480 0.00000 0.00000 -0.00004 -0.00004 0.39476 D3 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D4 2.85562 0.00000 0.00000 -0.00003 -0.00003 2.85559 D5 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D8 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D9 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D10 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D11 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D12 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 -3.09840 0.00000 0.00000 0.00001 0.00001 -3.09840 D15 1.17477 0.00000 0.00000 -0.00001 -0.00001 1.17476 D16 -3.09933 0.00000 0.00000 0.00000 0.00000 -3.09933 D17 0.72307 0.00000 0.00000 -0.00005 -0.00005 0.72302 D18 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D20 -2.85561 0.00000 0.00000 0.00001 0.00001 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D25 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D26 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D27 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D28 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D29 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D30 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D31 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D32 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09933 D34 -0.39480 0.00000 0.00000 0.00004 0.00004 -0.39476 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D39 -0.72307 0.00000 0.00000 0.00005 0.00005 -0.72302 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39482 0.00000 0.00000 -0.00006 -0.00006 0.39476 D42 2.85561 0.00000 0.00000 -0.00001 -0.00001 2.85560 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000076 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.479941D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2538 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3888 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9648 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7499 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.634 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6353 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6356 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9641 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6342 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3897 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7507 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.389 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7499 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.634 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2538 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9648 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6353 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6356 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3895 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7506 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2536 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9642 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5775 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6205 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.428 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6149 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1834 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.5253 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.1945 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 67.31 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.1942 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -171.3592 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.0212 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.5254 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 67.3096 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5786 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4288 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.6216 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6142 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 89.7735 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.5251 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -67.3101 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.021 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -58.9707 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.194 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.5252 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -67.3098 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -65.1833 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.5776 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -22.6205 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 41.4282 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -163.6148 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 65.1835 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.5785 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -41.4287 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -89.7735 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6215 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957873 1.214280 -0.246814 2 1 0 1.319963 2.139216 0.201770 3 1 0 0.830408 1.296230 -1.324808 4 6 0 1.429329 -0.006581 0.271133 5 6 0 0.946676 -1.222963 -0.247044 6 1 0 1.813302 -0.008438 1.291836 7 1 0 1.300271 -2.151268 0.201360 8 1 0 0.818482 -1.303529 -1.325055 9 6 0 -0.957878 -1.214265 0.246744 10 1 0 -1.319972 -2.139200 -0.201842 11 1 0 -0.830416 -1.296217 1.324737 12 6 0 -1.429333 0.006596 -0.271202 13 6 0 -0.946680 1.222979 0.246976 14 1 0 -1.813307 0.008454 -1.291906 15 1 0 -1.300273 2.151285 -0.201427 16 1 0 -0.818483 1.303543 1.324987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811279 0.000000 4 C 1.407495 2.149702 2.145472 0.000000 5 C 2.437269 3.412482 2.742523 1.407497 0.000000 6 H 2.143419 2.458464 3.084650 1.090539 2.143424 7 H 3.412478 4.290530 3.799369 2.149699 1.089883 8 H 2.742516 3.799366 2.599787 2.145467 1.088593 9 C 3.132336 4.054186 3.459816 2.675416 1.967544 10 H 4.054186 5.043511 4.205635 3.511470 2.445245 11 H 3.459819 4.205638 4.061922 2.807078 2.373587 12 C 2.675415 3.511467 2.807075 2.909682 2.675410 13 C 1.967543 2.445242 2.373586 2.675410 3.132329 14 H 3.197760 4.072911 2.940864 3.599723 3.197754 15 H 2.445252 2.651104 2.555954 3.511470 4.054184 16 H 2.373598 2.555957 3.120947 2.807079 3.459813 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084648 1.811278 0.000000 9 C 3.197762 2.445255 2.373599 0.000000 10 H 4.072914 2.651111 2.555961 1.089883 0.000000 11 H 2.940868 2.555957 3.120948 1.088592 1.811278 12 C 3.599723 3.511472 2.807082 1.407495 2.149700 13 C 3.197753 4.054184 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940869 2.143418 2.458462 15 H 4.072909 5.043513 4.205639 3.412480 4.290530 16 H 2.940865 4.205636 4.061921 2.742517 3.799365 11 12 13 14 15 11 H 0.000000 12 C 2.145472 0.000000 13 C 2.742524 1.407497 0.000000 14 H 3.084649 1.090539 2.143425 0.000000 15 H 3.799370 2.149701 1.089883 2.458469 0.000000 16 H 2.599788 2.145467 1.088593 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950421 1.218591 -0.254202 2 1 0 1.311737 2.145206 0.191534 3 1 0 0.814310 1.299859 -1.331189 4 6 0 1.431387 -0.000065 0.260183 5 6 0 0.950304 -1.218678 -0.254199 6 1 0 1.823192 -0.000079 1.277907 7 1 0 1.311549 -2.145323 0.191531 8 1 0 0.814202 -1.299928 -1.331190 9 6 0 -0.950422 -1.218591 0.254200 10 1 0 -1.311740 -2.145205 -0.191536 11 1 0 -0.814313 -1.299861 1.331188 12 6 0 -1.431386 0.000065 -0.260183 13 6 0 -0.950303 1.218678 0.254200 14 1 0 -1.823192 0.000081 -1.277907 15 1 0 -1.311546 2.145325 -0.191529 16 1 0 -0.814199 1.299927 1.331191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709149 2.4592572 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40548 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95330 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092111 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831593 0.552865 0.377856 5 C -0.047609 0.005478 -0.008052 0.552865 5.092116 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040063 0.148781 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055275 -0.040063 -0.000547 13 C 0.148781 -0.009392 -0.023417 -0.040063 -0.021658 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148781 -0.009392 -0.023416 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009391 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575624 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009391 -0.023416 5.092111 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552866 -0.028095 -0.033089 4.831593 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023417 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021658 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552865 0.377856 -0.028095 -0.033089 13 C 5.092116 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150901 4 C -0.045885 5 C -0.330030 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330028 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 C -0.330030 14 H 0.114868 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068983 5 C -0.034493 9 C -0.034490 12 C 0.068984 13 C -0.034493 Electronic spatial extent (au): = 571.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0003 XZ= 1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0003 XZ= 1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0139 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0021 XXXZ= 10.2054 YYYX= 0.0004 YYYZ= -0.0005 ZZZX= 1.4145 ZZZY= -0.0001 XXYY= -111.4067 XXZZ= -73.1123 YYZZ= -70.6283 XXYZ= -0.0001 YYXZ= 3.3160 ZZXY= 0.0001 N-N= 2.306277461632D+02 E-N=-1.003390642987D+03 KE= 2.321956858045D+02 1\1\GINC-DYN1210-65\FTS\RB3LYP\6-31G(d)\C6H10\TC1309\04-Feb-2014\0\\# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connecti vity\\Title Card Required\\0,1\C,0.9578725473,1.2142798191,-0.24681437 77\H,1.3199634055,2.1392163136,0.2017703679\H,0.8304079439,1.296230280 6,-1.3248076315\C,1.4293286402,-0.0065812566,0.2711332003\C,0.94667593 71,-1.2229634957,-0.2470437938\H,1.8133024091,-0.008437587,1.291836485 3\H,1.3002711563,-2.1512679845,0.2013601616\H,0.8184815426,-1.30352935 65,-1.3250554295\C,-0.9578781365,-1.2142650844,0.2467436939\H,-1.31997 16143,-2.1391998368,-0.2018422002\H,-0.8304157813,-1.2962173931,1.3247 370003\C,-1.4293332812,0.0065963708,-0.2712024196\C,-0.9466798407,1.22 29785692,0.2469755521\H,-1.8133074044,0.0084538273,-1.2919055557\H,-1. 3002725588,2.151284716,-0.2014272232\H,-0.8184829647,1.303543098,1.324 9871698\\Version=EM64M-G09RevD.01\State=1-A\HF=-234.556983\RMSD=4.497e -09\RMSF=1.198e-05\Dipole=-0.0000004,0.0000015,0.\Quadrupole=-3.214942 ,1.9221681,1.2927739,0.0234702,1.2074958,-0.0054856\PG=C01 [X(C6H10)]\ \@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 9 minutes 22.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:31:46 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 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=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "chair_optfreq_631g_d_part_f.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9578725473,1.2142798191,-0.2468143777 H,0,1.3199634055,2.1392163136,0.2017703679 H,0,0.8304079439,1.2962302806,-1.3248076315 C,0,1.4293286402,-0.0065812566,0.2711332003 C,0,0.9466759371,-1.2229634957,-0.2470437938 H,0,1.8133024091,-0.008437587,1.2918364853 H,0,1.3002711563,-2.1512679845,0.2013601616 H,0,0.8184815426,-1.3035293565,-1.3250554295 C,0,-0.9578781365,-1.2142650844,0.2467436939 H,0,-1.3199716143,-2.1391998368,-0.2018422002 H,0,-0.8304157813,-1.2962173931,1.3247370003 C,0,-1.4293332812,0.0065963708,-0.2712024196 C,0,-0.9466798407,1.2229785692,0.2469755521 H,0,-1.8133074044,0.0084538273,-1.2919055557 H,0,-1.3002725588,2.151284716,-0.2014272232 H,0,-0.8184829647,1.303543098,1.3249871698 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4946 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2538 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3888 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9648 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7499 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.634 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6353 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6356 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2534 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9641 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6342 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4944 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3897 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7507 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.389 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.7499 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.634 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2538 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9648 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6353 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6356 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.6342 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3895 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7506 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2536 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9642 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5775 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6205 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.428 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6149 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 65.1834 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -89.7736 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.5253 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 58.9705 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.1945 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 67.31 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.1942 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -171.3592 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.0212 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.5254 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 67.3096 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.5786 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 41.4288 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -65.1834 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -22.6216 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -163.6142 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 89.7735 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.5251 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -67.3101 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.021 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -58.9707 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.194 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.5252 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.1943 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 171.3591 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -67.3098 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -65.1833 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 89.7737 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.5776 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -22.6205 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 41.4282 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -163.6148 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 65.1835 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.5785 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -41.4287 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -89.7735 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 22.6215 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 163.6143 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.957873 1.214280 -0.246814 2 1 0 1.319963 2.139216 0.201770 3 1 0 0.830408 1.296230 -1.324808 4 6 0 1.429329 -0.006581 0.271133 5 6 0 0.946676 -1.222963 -0.247044 6 1 0 1.813302 -0.008438 1.291836 7 1 0 1.300271 -2.151268 0.201360 8 1 0 0.818482 -1.303529 -1.325055 9 6 0 -0.957878 -1.214265 0.246744 10 1 0 -1.319972 -2.139200 -0.201842 11 1 0 -0.830416 -1.296217 1.324737 12 6 0 -1.429333 0.006596 -0.271202 13 6 0 -0.946680 1.222979 0.246976 14 1 0 -1.813307 0.008454 -1.291906 15 1 0 -1.300273 2.151285 -0.201427 16 1 0 -0.818483 1.303543 1.324987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811279 0.000000 4 C 1.407495 2.149702 2.145472 0.000000 5 C 2.437269 3.412482 2.742523 1.407497 0.000000 6 H 2.143419 2.458464 3.084650 1.090539 2.143424 7 H 3.412478 4.290530 3.799369 2.149699 1.089883 8 H 2.742516 3.799366 2.599787 2.145467 1.088593 9 C 3.132336 4.054186 3.459816 2.675416 1.967544 10 H 4.054186 5.043511 4.205635 3.511470 2.445245 11 H 3.459819 4.205638 4.061922 2.807078 2.373587 12 C 2.675415 3.511467 2.807075 2.909682 2.675410 13 C 1.967543 2.445242 2.373586 2.675410 3.132329 14 H 3.197760 4.072911 2.940864 3.599723 3.197754 15 H 2.445252 2.651104 2.555954 3.511470 4.054184 16 H 2.373598 2.555957 3.120947 2.807079 3.459813 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084648 1.811278 0.000000 9 C 3.197762 2.445255 2.373599 0.000000 10 H 4.072914 2.651111 2.555961 1.089883 0.000000 11 H 2.940868 2.555957 3.120948 1.088592 1.811278 12 C 3.599723 3.511472 2.807082 1.407495 2.149700 13 C 3.197753 4.054184 3.459815 2.437269 3.412481 14 H 4.452899 4.072912 2.940869 2.143418 2.458462 15 H 4.072909 5.043513 4.205639 3.412480 4.290530 16 H 2.940865 4.205636 4.061921 2.742517 3.799365 11 12 13 14 15 11 H 0.000000 12 C 2.145472 0.000000 13 C 2.742524 1.407497 0.000000 14 H 3.084649 1.090539 2.143425 0.000000 15 H 3.799370 2.149701 1.089883 2.458469 0.000000 16 H 2.599788 2.145467 1.088593 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.950421 1.218591 -0.254202 2 1 0 1.311737 2.145206 0.191534 3 1 0 0.814310 1.299859 -1.331189 4 6 0 1.431387 -0.000065 0.260183 5 6 0 0.950304 -1.218678 -0.254199 6 1 0 1.823192 -0.000079 1.277907 7 1 0 1.311549 -2.145323 0.191531 8 1 0 0.814202 -1.299928 -1.331190 9 6 0 -0.950422 -1.218591 0.254200 10 1 0 -1.311740 -2.145205 -0.191536 11 1 0 -0.814313 -1.299861 1.331188 12 6 0 -1.431386 0.000065 -0.260183 13 6 0 -0.950303 1.218678 0.254200 14 1 0 -1.823192 0.000081 -1.277907 15 1 0 -1.311546 2.145325 -0.191529 16 1 0 -0.814199 1.299927 1.331191 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147768 4.0709149 2.4592572 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 230.6277461632 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "chair_optfreq_631g_d_part_f.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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 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=19573683. 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= 1.25D+02 8.86D+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= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40548 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95330 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092111 0.359563 0.375396 0.552866 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552866 -0.028095 -0.033089 4.831593 0.552865 0.377856 5 C -0.047609 0.005478 -0.008052 0.552865 5.092116 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040063 0.148781 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002173 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040063 0.002173 -0.007663 -0.055275 -0.040063 -0.000547 13 C 0.148781 -0.009392 -0.023417 -0.040063 -0.021658 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002173 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040063 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002173 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040063 0.002173 -0.007663 -0.055275 5 C 0.359563 0.375396 0.148781 -0.009392 -0.023416 -0.040063 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009391 -0.000788 -0.002091 0.002173 8 H -0.041723 0.575624 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009391 -0.023416 5.092111 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002173 -0.007663 0.552866 -0.028095 -0.033089 4.831593 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552865 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023417 0.001524 -0.002091 0.002412 4 C -0.040063 -0.000547 0.002173 -0.007663 5 C -0.021658 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552865 0.377856 -0.028095 -0.033089 13 C 5.092116 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330028 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 C -0.330030 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330028 10 H 0.144637 11 H 0.150901 12 C -0.045885 13 C -0.330030 14 H 0.114868 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034490 4 C 0.068984 5 C -0.034493 9 C -0.034490 12 C 0.068983 13 C -0.034493 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199719 5 C 0.126311 6 H 0.009248 7 H -0.001758 8 H -0.029319 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199719 13 C 0.126311 14 H 0.009248 15 H -0.001758 16 H -0.029319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095236 4 C -0.190471 5 C 0.095235 9 C 0.095236 12 C -0.190471 13 C 0.095235 Electronic spatial extent (au): = 571.0623 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0003 XZ= 1.6705 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0003 XZ= 1.6705 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0139 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= 0.0021 XXXZ= 10.2054 YYYX= 0.0004 YYYZ= -0.0005 ZZZX= 1.4145 ZZZY= -0.0001 XXYY= -111.4067 XXZZ= -73.1123 YYZZ= -70.6283 XXYZ= -0.0001 YYXZ= 3.3160 ZZXY= 0.0001 N-N= 2.306277461632D+02 E-N=-1.003390643022D+03 KE= 2.321956857969D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 -0.001 119.567 14.514 -0.001 78.978 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 --- -565.5411 -0.0004 0.0009 0.0009 21.9456 27.2855 Low frequencies --- 39.7410 194.5207 267.9567 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5404346 1.9449432 0.4004769 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 -- -565.5411 194.5207 267.9236 Red. masses -- 10.4778 2.1448 7.9638 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 10 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 11 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6194 387.7272 439.3761 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 2 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 10 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 11 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9954 518.3581 780.3128 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 2 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.01 0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 9 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 10 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.01 -0.16 11 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.4948 828.5344 882.7150 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3959 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 2 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 10 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 11 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 12 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 14 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5694 988.7874 990.0044 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1084 0.0000 18.8996 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 2 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 6 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 7 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 11 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 14 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 15 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1481 1036.7443 1053.3969 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 2 1 -0.26 0.16 -0.07 -0.33 0.30 -0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 -0.08 -0.04 -0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 6 -0.01 0.01 -0.02 0.03 -0.11 -0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 9 6 -0.01 -0.01 -0.02 0.03 0.11 -0.01 0.02 0.07 -0.01 10 1 0.26 -0.16 0.07 -0.33 0.30 -0.12 -0.37 0.25 -0.05 11 1 -0.24 0.23 0.03 -0.08 -0.04 -0.01 -0.19 -0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 16 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1056.0515 1127.1725 1127.5246 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 -0.03 0.03 -0.05 2 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 9 6 0.01 0.01 -0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 10 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 0.07 -0.04 0.01 11 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 -0.43 -0.02 0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 6 -0.01 0.01 0.02 0.06 0.02 -0.02 0.03 0.03 0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 15 1 0.20 0.09 0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 16 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.8323 1260.0144 1271.6601 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 10 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 11 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1174 1301.6510 1439.5455 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7089 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 11 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5583 1549.5199 1550.5119 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.06 0.04 -0.01 0.06 -0.04 2 1 -0.06 0.19 -0.30 -0.07 0.15 -0.32 0.05 -0.15 0.33 3 1 0.10 0.27 0.02 0.09 0.32 0.05 -0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 6 0.01 0.00 -0.02 0.01 0.06 0.04 -0.01 -0.06 -0.04 6 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 7 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.04 0.01 -0.06 0.04 10 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 11 1 -0.10 -0.27 -0.02 0.09 0.32 0.05 0.09 0.32 0.05 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 6 -0.01 0.00 0.02 0.01 0.06 0.04 0.01 0.06 0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 15 1 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0685 1609.5383 3127.8583 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 2 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 9 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 10 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 11 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.8990 3132.0610 3132.6022 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3028 52.7669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 2 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 11 1 -0.05 0.01 -0.30 0.05 -0.02 0.35 -0.05 0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6692 3144.9465 3196.3832 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8137 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 0.12 0.30 0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 0.05 -0.03 0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 0.12 0.30 0.14 11 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 0.05 -0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7005 3200.5127 3202.7402 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.11 -0.30 -0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 11 1 -0.05 0.03 -0.34 -0.05 0.03 -0.36 -0.05 0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.74096 443.32570 733.85623 X 0.99990 0.00003 0.01409 Y -0.00003 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45926 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.28 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883383D-52 -52.053851 -119.858421 Total V=0 0.193275D+14 13.286176 30.592550 Vib (Bot) 0.234126D-64 -64.630551 -148.817343 Vib (Bot) 1 0.102718D+01 0.011647 0.026817 Vib (Bot) 2 0.722092D+00 -0.141408 -0.325603 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463786D+00 -0.333682 -0.768331 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932313 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074821 Vib (Bot) 7 0.311863D+00 -0.506036 -1.165191 Vib (V=0) 0.512242D+01 0.709476 1.633628 Vib (V=0) 1 0.164241D+01 0.215481 0.496164 Vib (V=0) 2 0.137830D+01 0.139345 0.320853 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072610 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003104 0.000026170 -0.000013453 2 1 -0.000001847 -0.000006246 0.000000706 3 1 0.000004767 -0.000000534 0.000007304 4 6 0.000016621 -0.000000509 0.000034476 5 6 0.000000193 -0.000024095 -0.000014327 6 1 -0.000005244 -0.000000285 -0.000007438 7 1 -0.000002804 0.000005727 0.000001144 8 1 0.000003519 0.000000058 0.000007716 9 6 0.000002933 -0.000026346 0.000013674 10 1 0.000002021 0.000006084 -0.000000799 11 1 -0.000004601 0.000000553 -0.000007256 12 6 -0.000016705 0.000001244 -0.000034496 13 6 0.000000088 0.000023836 0.000014271 14 1 0.000005244 0.000000322 0.000007412 15 1 0.000002614 -0.000005906 -0.000001110 16 1 -0.000003696 -0.000000072 -0.000007825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034496 RMS 0.000011982 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023433 RMS 0.000005507 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R4 R13 R5 R3 1 -0.56421 0.56421 -0.11339 0.11339 -0.11339 R12 D1 D33 D38 D16 1 0.11339 -0.10871 -0.10871 -0.10870 -0.10870 Angle between quadratic step and forces= 60.39 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002567 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00005 0.00005 2.65983 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00005 0.00005 2.65983 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78702 0.00000 0.00000 0.00000 0.00000 1.78702 A4 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78704 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A16 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80875 0.00000 0.00000 -0.00001 -0.00001 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70607 0.00000 0.00000 -0.00001 -0.00001 1.70606 A28 2.06391 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05886 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09931 0.00000 0.00000 0.00002 0.00002 3.09933 D2 0.39480 0.00000 0.00000 -0.00005 -0.00005 0.39475 D3 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72301 D4 2.85562 0.00000 0.00000 -0.00003 -0.00003 2.85559 D5 1.13767 0.00000 0.00000 0.00004 0.00004 1.13770 D6 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D8 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D9 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D10 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D11 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D12 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D13 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17477 0.00000 0.00000 -0.00001 -0.00001 1.17476 D16 -3.09933 0.00000 0.00000 0.00000 0.00000 -3.09933 D17 0.72307 0.00000 0.00000 -0.00006 -0.00006 0.72301 D18 -1.13767 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39482 0.00000 0.00000 0.00007 0.00007 -0.39475 D20 -2.85561 0.00000 0.00000 0.00001 0.00001 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D25 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D26 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D27 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D28 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D29 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D30 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D31 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D32 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09931 0.00000 0.00000 -0.00002 -0.00002 -3.09933 D34 -0.39480 0.00000 0.00000 0.00005 0.00005 -0.39475 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72301 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13767 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09933 0.00000 0.00000 0.00000 0.00000 3.09933 D39 -0.72307 0.00000 0.00000 0.00005 0.00005 -0.72301 D40 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D41 0.39482 0.00000 0.00000 -0.00007 -0.00007 0.39475 D42 2.85561 0.00000 0.00000 -0.00001 -0.00001 2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.803490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4946 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2538 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3888 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9648 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7499 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.634 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6353 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6356 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2534 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9641 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6342 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4944 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3897 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7507 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.389 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7499 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.634 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2538 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9648 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6353 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6356 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6342 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3895 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7506 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2536 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9642 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5775 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6205 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.428 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6149 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1834 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.5253 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.1945 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 67.31 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.1942 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -171.3592 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.0212 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.5254 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 67.3096 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5786 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4288 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.6216 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6142 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 89.7735 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.5251 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -67.3101 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.021 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -58.9707 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.194 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.5252 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -67.3098 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -65.1833 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 89.7737 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.5776 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -22.6205 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 41.4282 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -163.6148 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 65.1835 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.5785 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -41.4287 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -89.7735 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.6215 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6143 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-DYN1210-65\Freq\RB3LYP\6-31G(d)\C6H10\TC1309\04-Feb-2014\0\\# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\T itle Card Required\\0,1\C,0.9578725473,1.2142798191,-0.2468143777\H,1. 3199634055,2.1392163136,0.2017703679\H,0.8304079439,1.2962302806,-1.32 48076315\C,1.4293286402,-0.0065812566,0.2711332003\C,0.9466759371,-1.2 229634957,-0.2470437938\H,1.8133024091,-0.008437587,1.2918364853\H,1.3 002711563,-2.1512679845,0.2013601616\H,0.8184815426,-1.3035293565,-1.3 250554295\C,-0.9578781365,-1.2142650844,0.2467436939\H,-1.3199716143,- 2.1391998368,-0.2018422002\H,-0.8304157813,-1.2962173931,1.3247370003\ C,-1.4293332812,0.0065963708,-0.2712024196\C,-0.9466798407,1.222978569 2,0.2469755521\H,-1.8133074044,0.0084538273,-1.2919055557\H,-1.3002725 588,2.151284716,-0.2014272232\H,-0.8184829647,1.303543098,1.3249871698 \\Version=EM64M-G09RevD.01\State=1-A\HF=-234.556983\RMSD=1.141e-09\RMS F=1.198e-05\ZeroPoint=0.1420537\Thermal=0.1479744\Dipole=0.0000003,0.0 000014,0.\DipoleDeriv=0.2148193,0.0456284,0.0468749,0.1358451,0.051409 6,0.065077,-0.0791315,-0.0779185,0.1127048,0.057309,-0.1232863,-0.0112 447,-0.0586942,-0.0812097,-0.0347369,-0.018982,-0.0307309,0.0186299,0. 0095089,-0.010096,-0.0266205,-0.0288429,0.0121597,-0.0129035,0.0197186 ,0.0424173,-0.1096221,-0.6960124,0.0032982,0.0211844,0.0032744,0.02320 18,-0.0001009,0.2921052,-0.0013454,0.0736525,0.2131465,-0.0471287,0.04 62624,-0.1373152,0.0530804,-0.065518,-0.0784384,0.0786316,0.1127076,0. 1323992,-0.0005472,-0.03906,-0.0005387,0.0124304,0.0001909,-0.1359195, 0.0006361,-0.1170852,0.0589651,0.1220072,-0.0109015,0.0574111,-0.08288 02,0.0348198,-0.0186863,0.0308833,0.0186421,0.0098646,0.0101249,-0.026 4949,0.0288603,0.011808,0.0131714,0.0193339,-0.0425741,-0.1096295,0.21 48199,0.0456289,0.0468746,0.1358453,0.0514089,0.0650772,-0.0791313,-0. 0779182,0.1127049,0.0573085,-0.1232871,-0.0112449,-0.0586943,-0.081209 2,-0.0347371,-0.018982,-0.0307309,0.0186297,0.0095088,-0.0100966,-0.02 662,-0.028843,0.0121598,-0.0129033,0.0197185,0.0424175,-0.1096222,-0.6 960124,0.0032995,0.0211843,0.0032748,0.0232018,-0.0001011,0.2921051,-0 .0013458,0.0736522,0.2131457,-0.0471284,0.0462629,-0.1373151,0.053081, -0.0655177,-0.0784384,0.0786322,0.1127074,0.1323991,-0.0005472,-0.0390 601,-0.0005387,0.0124305,0.0001911,-0.1359195,0.0006364,-0.117085,0.05 89656,0.1220062,-0.0109014,0.057411,-0.0828806,0.0348196,-0.0186863,0. 0308832,0.0186424,0.0098647,0.0101243,-0.0264955,0.0288601,0.0118078,0 .0131715,0.0193339,-0.0425739,-0.1096294\Polar=72.769753,0.0138025,75. 8991609,6.1668566,-0.0261687,53.3251358\PG=C01 [X(C6H10)]\NImag=1\\0.1 1729526,0.04272081,0.67188739,0.13841069,-0.02026499,0.60578592,-0.062 97349,-0.08800541,-0.04677227,0.06961087,-0.07661533,-0.25213694,-0.09 689827,0.08398930,0.26929241,-0.04734144,-0.09664214,-0.10408777,0.047 12069,0.10576138,0.10401612,-0.02743502,-0.00630440,-0.03414512,-0.000 99472,0.00157625,-0.01060383,0.04677524,0.00201322,-0.05783292,0.01482 960,-0.00213778,0.00389493,-0.02628422,-0.00310534,0.05525552,-0.04352 897,0.01846100,-0.32848275,-0.00100649,0.00180697,-0.00989230,0.042495 40,-0.02012639,0.34660403,-0.07264341,0.07335205,-0.05223693,0.0064947 5,-0.01276608,0.00608584,-0.00383528,0.00368563,-0.00137033,0.27691463 ,0.01582233,-0.27593829,0.08567009,0.01666156,-0.01884013,0.00872128,0 .01024373,0.00166403,-0.00224233,0.00171038,0.65366083,-0.04702821,0.0 9314165,-0.14226609,0.00648877,-0.01398583,0.00632382,-0.01580478,0.02 865910,-0.00902526,0.20519040,-0.00093499,0.57234095,0.05173341,-0.021 28982,0.00882950,0.00021619,0.00340095,-0.00051779,-0.00748843,0.00077 596,0.00169032,-0.07347936,-0.01767192,-0.04788454,0.11655986,0.020329 14,-0.05260688,-0.00600694,0.00087686,-0.00386556,0.00277487,-0.004080 01,0.00134216,-0.00006045,-0.07520021,-0.27506554,-0.09272944,-0.03765 200,0.67261374,0.00888835,0.00591300,0.01243120,-0.00335743,0.00353330 ,0.00055079,0.00061990,0.00060477,0.00080443,-0.05303515,-0.08521059,- 0.14229946,0.13857892,0.01900386,0.60579175,-0.00069638,-0.00034233,-0 .01014907,-0.00331635,0.00043223,0.00183231,0.00451973,0.00082493,-0.0 0123560,-0.06780349,0.00005492,-0.09072319,-0.00076913,0.00036529,-0.0 1041654,0.06562505,0.00830048,0.00150206,0.02917700,-0.00059641,0.0012 7380,-0.00028897,0.00317984,-0.00424566,0.00169836,0.00005582,-0.05763 885,0.00043781,-0.00827875,0.00158034,-0.02908019,-0.00003513,0.060178 48,-0.00333087,-0.00112438,-0.00992169,0.00189185,0.00004536,0.0004853 9,-0.00306131,0.00224482,0.00107219,-0.10168801,0.00048836,-0.29041197 ,-0.00332175,0.00115710,-0.00992671,0.11029402,-0.00052919,0.30659550, 0.00017649,-0.00091344,-0.00338989,0.00037570,-0.00057821,-0.00028237, -0.00006722,0.00030714,-0.00056825,0.00645691,-0.01689529,0.00661365,- 0.06147993,0.08626668,-0.04586506,-0.00331445,0.00063819,0.00189145,0. 06808689,-0.00343789,-0.00382484,-0.00350319,0.00056265,-0.00132120,0. 00074261,0.00002493,0.00018704,0.00001835,0.01253287,-0.01880341,0.013 92089,0.07487600,-0.25366871,0.09729444,-0.00039049,0.00127190,-0.0000 6256,-0.08215315,0.27085774,-0.00054385,-0.00277083,0.00054963,-0.0002 8908,-0.00074036,0.00073516,-0.00007995,-0.00057987,0.00045292,0.00600 787,-0.00878150,0.00632478,-0.04643838,0.09704331,-0.10404990,0.001834 84,0.00027231,0.00048542,0.04613281,-0.10615704,0.10397487,-0.00745735 ,0.00416072,0.00061518,-0.00007026,-0.00002255,-0.00007462,0.00143905, -0.00000204,0.00068829,-0.00396263,-0.01018917,-0.01606936,-0.02739741 ,0.00603226,-0.03427362,0.00448219,-0.00325946,-0.00308243,-0.00098907 ,-0.00152940,-0.01036255,0.04683164,-0.00069546,0.00131118,-0.00061034 ,-0.00030466,0.00018997,0.00058052,-0.00001483,-0.00039156,0.00076052, -0.00363357,0.00179624,-0.02851098,-0.00228372,-0.05786320,-0.01446257 ,-0.00090485,-0.00420741,-0.00221760,0.00218260,0.00388459,0.02638314, 0.00317391,0.05519026,0.00169056,0.00004512,0.00080434,-0.00056846,-0. 00001319,0.00045303,0.00068136,-0.00076701,0.00010005,-0.00135036,0.00 225668,-0.00903064,-0.04369266,-0.01800769,-0.32848908,-0.00125126,-0. 00168796,0.00107142,-0.00102250,-0.00179501,-0.00988764,0.04267481,0.0 1967881,0.34661169,-0.04792402,0.02678292,-0.00420933,0.00197408,0.000 40962,-0.00185071,0.00456716,0.00003037,-0.00158903,-0.02735653,-0.077 76759,-0.00491560,0.09774913,0.04135977,-0.00486052,0.00046970,-0.0002 1034,0.00047617,-0.01116886,-0.00087423,0.00571154,-0.01631001,0.00183 221,0.00402139,0.11729541,0.02678290,-0.01640041,0.00031665,-0.0014636 4,0.00061323,0.00093655,-0.00312756,0.00020103,0.00101081,-0.00093683, 0.02642189,0.00673567,-0.04265496,-0.04346533,0.00120169,0.00001914,0. 00029005,-0.00011194,0.01198310,0.00066717,-0.00520062,0.00601966,-0.0 0068837,-0.00164733,0.04272121,0.67188798,-0.00420939,0.00031669,-0.00 017028,-0.00022479,-0.00004826,0.00005597,-0.00012518,-0.00003754,0.00 027290,-0.00388227,-0.00150537,0.00056017,-0.00487942,-0.00115892,-0.0 3328310,-0.00041911,-0.00000208,-0.00030054,-0.00476191,0.00027471,0.0 0161985,0.01733998,-0.00023219,-0.00356767,0.13841040,-0.02026552,0.60 578619,0.00197405,-0.00146363,-0.00022479,-0.00027564,0.00004280,0.000 06226,-0.00030825,0.00003479,0.00011333,-0.00135624,0.00218365,0.00198 326,-0.01127027,-0.01187268,-0.00476653,0.00001608,0.00019793,-0.00005 443,0.00060053,0.00023489,-0.00064919,0.00127716,-0.00040379,0.0000284 7,-0.06297401,-0.08800599,-0.04677267,0.06961123,0.00040963,0.00061323 ,-0.00004826,0.00004280,-0.00000790,0.00000696,-0.00002860,-0.00004571 ,-0.00003479,-0.00039725,-0.00009765,0.00038475,0.00098262,0.00076711, -0.00023119,0.00001752,0.00002779,0.00000546,-0.00023790,0.00025922,0. 00003339,-0.00020536,-0.00000336,0.00037433,-0.07661583,-0.25213639,-0 .09689845,0.08398981,0.26929191,-0.00185071,0.00093655,0.00005597,0.00 006226,0.00000696,-0.00004436,0.00024801,0.00000537,-0.00010784,0.0006 2926,-0.00182057,-0.00068099,0.00575929,0.00514777,0.00162080,0.000030 28,0.00007723,0.00021810,-0.00064951,-0.00002740,0.00004217,-0.0004477 1,0.00030873,0.00031191,-0.04734177,-0.09664234,-0.10408805,0.04712113 ,0.10576159,0.10401646,0.00456718,-0.00312758,-0.00012518,-0.00030826, -0.00002860,0.00024801,-0.00057959,0.00002473,0.00011484,0.00121920,0. 00769267,0.00277187,-0.01638107,-0.00587897,0.01734039,0.00000646,-0.0 0022334,-0.00040784,0.00128263,0.00019366,-0.00045048,-0.00271989,-0.0 0017278,0.00040663,-0.02743485,-0.00630447,-0.03414449,-0.00099470,0.0 0157627,-0.01060388,0.04677504,0.00003037,0.00020103,-0.00003754,0.000 03479,-0.00004571,0.00000537,0.00002473,0.00001690,-0.00006504,-0.0015 6892,0.00039865,0.00171394,-0.00168877,-0.00061784,0.00007343,0.000215 64,0.00009226,-0.00017691,0.00039197,-0.00000869,-0.00030465,0.0001985 0,0.00008988,0.00021058,0.00201319,-0.05783292,0.01483007,-0.00213775, 0.00389497,-0.02628420,-0.00310534,0.05525554,-0.00158902,0.00101081,0 .00027290,0.00011333,-0.00003479,-0.00010784,0.00011483,-0.00006504,-0 .00004336,-0.00078876,-0.00239036,0.00105603,0.00403636,0.00161099,-0. 00356759,0.00051903,0.00014138,0.00015458,0.00002511,-0.00037466,0.000 31178,0.00040472,-0.00021435,0.00029025,-0.04352844,0.01846147,-0.3284 8296,-0.00100649,0.00180699,-0.00989237,0.04249489,-0.02012691,0.34660 425,-0.02735657,-0.00093685,-0.00388226,-0.00135623,-0.00039725,0.0006 2926,0.00121919,-0.00156893,-0.00078876,-0.01453742,-0.00022327,0.0002 5202,-0.02663001,0.00142416,-0.00386815,0.00072826,-0.00000559,0.00017 507,-0.00137257,0.00040882,0.00064602,0.00116322,0.00156198,-0.0007665 2,-0.07264338,0.07335239,-0.05223690,0.00649477,-0.01276613,0.00608581 ,-0.00383526,0.00368561,-0.00137033,0.27691470,-0.07776759,0.02642189, -0.00150530,0.00218369,-0.00009765,-0.00182057,0.00769264,0.00039865,- 0.00239038,-0.00022332,-0.06313947,-0.00000764,0.07825597,0.02569535,0 .00154588,-0.00000553,-0.00048681,-0.00000088,-0.00217228,-0.00008164, 0.00181485,-0.00770017,0.00045484,0.00239719,0.01582253,-0.27593947,0. 08567033,0.01666153,-0.01884022,0.00872127,0.01024381,0.00166397,-0.00 224228,0.00170978,0.65366082,-0.00491563,0.00673571,0.00056017,0.00198 327,0.00038475,-0.00068100,0.00277189,0.00171395,0.00105603,0.00025201 ,-0.00000769,0.00575083,-0.00496248,-0.00668561,0.00055920,-0.00064541 ,0.00000288,0.00042315,0.00197927,-0.00040281,-0.00068073,0.00275435,- 0.00173934,0.00105620,-0.04702823,0.09314202,-0.14226599,0.00648875,-0 .01398588,0.00632381,-0.01580476,0.02865915,-0.00902526,0.20519043,-0. 00093605,0.57234075,0.09774915,-0.04265498,-0.00487955,-0.01127042,0.0 0098259,0.00575933,-0.01638105,-0.00168877,0.00403641,-0.02663003,0.07 825597,-0.00496253,-0.04841322,-0.02648789,-0.00421715,0.00047144,0.00 020859,0.00047721,0.00198360,-0.00042187,-0.00185934,0.00459518,-0.000 07038,-0.00159815,0.05173339,-0.02128991,0.00882956,0.00021622,0.00340 094,-0.00051778,-0.00748847,0.00077597,0.00169030,-0.07347938,-0.01767 168,-0.04788449,0.11655980,0.04135973,-0.04346531,-0.00115894,-0.01187 275,0.00076708,0.00514778,-0.00587893,-0.00061783,0.00161100,0.0014242 0,0.02569532,-0.00668564,-0.02648790,-0.01591097,-0.00028097,-0.000020 75,0.00028830,0.00010764,0.00145114,0.00060386,-0.00091944,0.00308723, 0.00017316,-0.00099613,0.02032904,-0.05260683,-0.00600697,0.00087687,- 0.00386558,0.00277487,-0.00408001,0.00134216,-0.00006047,-0.07519986,- 0.27506443,-0.09272900,-0.03765158,0.67261319,-0.00486068,0.00120174,- 0.03328315,-0.00476649,-0.00023120,0.00162080,0.01734046,0.00007344,-0 .00356764,-0.00386815,0.00154579,0.00055921,-0.00421708,-0.00028093,-0 .00017036,-0.00041907,0.00000604,-0.00030052,-0.00022410,0.00005043,0. 00005582,-0.00012426,0.00003865,0.00027273,0.00888828,0.00591298,0.012 43120,-0.00335741,0.00353330,0.00055080,0.00061991,0.00060477,0.000804 43,-0.05303515,-0.08521027,-0.14229942,0.13857926,0.01900334,0.6057910 5,0.00046970,0.00001914,-0.00041911,0.00001608,0.00001752,0.00003027,0 .00000646,0.00021564,0.00051903,0.00072826,-0.00000553,-0.00064540,0.0 0047143,-0.00002075,-0.00041907,-0.00043968,0.00000178,0.00020155,0.00 001410,-0.00001740,0.00002956,0.00000647,-0.00021497,0.00051765,-0.000 69635,-0.00034232,-0.01014908,-0.00331635,0.00043223,0.00183232,0.0045 1975,0.00082492,-0.00123559,-0.06780355,0.00005501,-0.09072329,-0.0007 6915,0.00036530,-0.01041652,0.06562511,-0.00021034,0.00029005,-0.00000 208,0.00019793,0.00002780,0.00007723,-0.00022333,0.00009226,0.00014138 ,-0.00000559,-0.00048681,0.00000288,0.00020859,0.00028830,0.00000605,0 .00000178,-0.00004821,-0.00000093,-0.00019779,0.00002979,-0.00007754,0 .00022418,0.00009218,-0.00014615,0.00830048,0.00150201,0.02917701,-0.0 0059641,0.00127381,-0.00028896,0.00317984,-0.00424566,0.00169835,0.000 05592,-0.05763883,0.00043803,-0.00827876,0.00158037,-0.02908016,-0.000 03524,0.06017847,0.00047616,-0.00011194,-0.00030054,-0.00005443,0.0000 0546,0.00021810,-0.00040784,-0.00017691,0.00015458,0.00017507,-0.00000 088,0.00042315,0.00047722,0.00010765,-0.00030052,0.00020155,-0.0000009 3,-0.00001700,-0.00005452,-0.00000500,0.00021809,-0.00040615,0.0001806 3,0.00015459,-0.00333088,-0.00112436,-0.00992166,0.00189186,0.00004536 ,0.00048539,-0.00306132,0.00224482,0.00107219,-0.10168809,0.00048864,- 0.29041192,-0.00332176,0.00115711,-0.00992674,0.11029410,-0.00052948,0 .30659544,-0.01116899,0.01198316,-0.00476189,0.00060054,-0.00023789,-0 .00064952,0.00128263,0.00039197,0.00002510,-0.00137256,-0.00217230,0.0 0197927,0.00198362,0.00145115,-0.00022410,0.00001410,-0.00019779,-0.00 005452,-0.00027644,-0.00004035,0.00006220,-0.00030830,-0.00003240,0.00 011364,0.00017646,-0.00091343,-0.00338990,0.00037570,-0.00057821,-0.00 028237,-0.00006722,0.00030714,-0.00056825,0.00645689,-0.01689530,0.006 61368,-0.06147946,0.08626611,-0.04586469,-0.00331444,0.00063819,0.0018 9144,0.06808655,-0.00087420,0.00066713,0.00027472,0.00023488,0.0002592 3,-0.00002739,0.00019365,-0.00000870,-0.00037466,0.00040882,-0.0000816 4,-0.00040281,-0.00042187,0.00060386,0.00005043,-0.00001740,0.00002979 ,-0.00000500,-0.00004035,-0.00000713,-0.00000753,0.00003096,-0.0000456 8,0.00003377,-0.00343789,-0.00382482,-0.00350319,0.00056265,-0.0013212 0,0.00074260,0.00002493,0.00018704,0.00001835,0.01253282,-0.01880328,0 .01392082,0.07487554,-0.25366927,0.09729429,-0.00039048,0.00127189,-0. 00006256,-0.08215268,0.27085821,0.00571157,-0.00520063,0.00161985,-0.0 0064919,0.00003339,0.00004217,-0.00045047,-0.00030466,0.00031178,0.000 64602,0.00181486,-0.00068074,-0.00185934,-0.00091944,0.00005581,0.0000 2956,-0.00007754,0.00021809,0.00006220,-0.00000753,-0.00004437,0.00024 796,-0.00000763,-0.00010784,-0.00054385,-0.00277084,0.00054962,-0.0002 8908,-0.00074036,0.00073516,-0.00007995,-0.00057987,0.00045291,0.00600 791,-0.00878150,0.00632477,-0.04643808,0.09704313,-0.10404960,0.001834 83,0.00027233,0.00048542,0.04613241,-0.10615686,0.10397454,-0.01631000 ,0.00601963,0.01734004,0.00127716,-0.00020535,-0.00044770,-0.00271990, 0.00019849,0.00040472,0.00116321,-0.00770014,0.00275437,0.00459516,0.0 0308721,-0.00012425,0.00000647,0.00022418,-0.00040615,-0.00030830,0.00 003096,0.00024796,-0.00057999,-0.00001928,0.00011541,-0.00745731,0.004 16072,0.00061517,-0.00007027,-0.00002254,-0.00007462,0.00143905,-0.000 00205,0.00068829,-0.00396266,-0.01018909,-0.01606937,-0.02739761,0.006 03217,-0.03427430,0.00448218,-0.00325945,-0.00308242,-0.00098908,-0.00 152938,-0.01036250,0.04683188,0.00183222,-0.00068836,-0.00023220,-0.00 040380,-0.00000336,0.00030874,-0.00017278,0.00008988,-0.00021435,0.001 56200,0.00045483,-0.00173935,-0.00007038,0.00017316,0.00003865,-0.0002 1497,0.00009218,0.00018063,-0.00003240,-0.00004568,-0.00000763,-0.0000 1928,0.00001728,0.00006400,-0.00069545,0.00131118,-0.00061033,-0.00030 466,0.00018997,0.00058052,-0.00001484,-0.00039156,0.00076052,-0.003633 59,0.00179629,-0.02851092,-0.00228377,-0.05786322,-0.01446221,-0.00090 485,-0.00420741,-0.00221760,0.00218264,0.00388456,0.02638316,0.0031739 2,0.05519026,0.00402144,-0.00164734,-0.00356772,0.00002846,0.00037433, 0.00031191,0.00040664,0.00021058,0.00029024,-0.00076652,0.00239722,0.0 0105620,-0.00159817,-0.00099614,0.00027272,0.00051766,-0.00014616,0.00 015459,0.00011364,0.00003376,-0.00010784,0.00011541,0.00006400,-0.0000 4333,0.00169058,0.00004510,0.00080434,-0.00056846,-0.00001319,0.000453 03,0.00068136,-0.00076701,0.00010005,-0.00135036,0.00225671,-0.0090306 2,-0.04369324,-0.01800731,-0.32848862,-0.00125127,-0.00168796,0.001071 42,-0.00102251,-0.00179499,-0.00988759,0.04267535,0.01967839,0.3466112 1\\0.00000310,-0.00002617,0.00001345,0.00000185,0.00000625,-0.00000071 ,-0.00000477,0.00000053,-0.00000730,-0.00001662,0.00000051,-0.00003448 ,-0.00000019,0.00002410,0.00001433,0.00000524,0.00000029,0.00000744,0. 00000280,-0.00000573,-0.00000114,-0.00000352,-0.00000006,-0.00000772,- 0.00000293,0.00002635,-0.00001367,-0.00000202,-0.00000608,0.00000080,0 .00000460,-0.00000055,0.00000726,0.00001671,-0.00000124,0.00003450,-0. 00000009,-0.00002384,-0.00001427,-0.00000524,-0.00000032,-0.00000741,- 0.00000261,0.00000591,0.00000111,0.00000370,0.00000007,0.00000782\\\@ MORNING PEOPLE ARE USUALLY ADMIRED AS EARLY BIRDS. RECALL BEN FRANKLIN'S APHORISM THAT THE EARLY BIRD GETS THE WORM. I IDENTIFY WITH THE WORM. -- CRAIG JAGGER, MINNEAPOLIS, KS. Job cpu time: 0 days 0 hours 6 minutes 32.9 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 4 15:33:25 2014.