Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/42477/Gau-17985.inp -scrdir=/home/scan-user-1/run/42477/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 17986. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevB.01 12-Aug-2010 25-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5379069.cx1/rwf ------------------------------------ # freq b3lyp/6-31g geom=connectivity ------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=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; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 2 B6 1 A5 3 D4 0 H 3 B7 2 A6 1 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 4 B10 3 A9 2 D8 0 C 4 B11 3 A10 2 D9 0 C 12 B12 4 A11 3 D10 0 H 12 B13 4 A12 3 D11 0 H 13 B14 12 A13 4 D12 0 H 13 B15 12 A14 4 D13 0 Variables: B1 1.38307 B2 1.40718 B3 1.38304 B4 1.08731 B5 1.08403 B6 1.08909 B7 1.08909 B8 1.08402 B9 1.08731 B10 2.54001 B11 2.27223 B12 1.38602 B13 1.08628 B14 1.08417 B15 1.08628 A1 122.03039 A2 122.03249 A3 120.02224 A4 120.65858 A5 118.66854 A6 117.90823 A7 120.65828 A8 120.02843 A9 94.07486 A10 102.27894 A11 109.10988 A12 90.786 A13 120.05264 A14 119.98494 D1 0. D2 -172.80194 D3 33.17173 D4 166.24723 D5 166.35261 D6 -33.14868 D7 172.81011 D8 82.05614 D9 57.89339 D10 -49.45296 D11 -171.7154 D12 103.19054 D13 -102.52709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ---------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! B1 1.3831 calculate D2E/DX2 analytically ! ! B2 1.4072 calculate D2E/DX2 analytically ! ! B3 1.383 calculate D2E/DX2 analytically ! ! B4 1.0873 calculate D2E/DX2 analytically ! ! B5 1.084 calculate D2E/DX2 analytically ! ! B6 1.0891 calculate D2E/DX2 analytically ! ! B7 1.0891 calculate D2E/DX2 analytically ! ! B8 1.084 calculate D2E/DX2 analytically ! ! B9 1.0873 calculate D2E/DX2 analytically ! ! B10 2.54 calculate D2E/DX2 analytically ! ! B11 2.2722 calculate D2E/DX2 analytically ! ! B12 1.386 calculate D2E/DX2 analytically ! ! B13 1.0863 calculate D2E/DX2 analytically ! ! B14 1.0842 calculate D2E/DX2 analytically ! ! B15 1.0863 calculate D2E/DX2 analytically ! ! A1 122.0304 calculate D2E/DX2 analytically ! ! A2 122.0325 calculate D2E/DX2 analytically ! ! A3 120.0222 calculate D2E/DX2 analytically ! ! A4 120.6586 calculate D2E/DX2 analytically ! ! A5 118.6685 calculate D2E/DX2 analytically ! ! A6 117.9082 calculate D2E/DX2 analytically ! ! A7 120.6583 calculate D2E/DX2 analytically ! ! A8 120.0284 calculate D2E/DX2 analytically ! ! A9 94.0749 calculate D2E/DX2 analytically ! ! A10 102.2789 calculate D2E/DX2 analytically ! ! A11 109.1099 calculate D2E/DX2 analytically ! ! A12 90.786 calculate D2E/DX2 analytically ! ! A13 120.0526 calculate D2E/DX2 analytically ! ! A14 119.9849 calculate D2E/DX2 analytically ! ! D1 0.0 calculate D2E/DX2 analytically ! ! D2 -172.8019 calculate D2E/DX2 analytically ! ! D3 33.1717 calculate D2E/DX2 analytically ! ! D4 166.2472 calculate D2E/DX2 analytically ! ! D5 166.3526 calculate D2E/DX2 analytically ! ! D6 -33.1487 calculate D2E/DX2 analytically ! ! D7 172.8101 calculate D2E/DX2 analytically ! ! D8 82.0561 calculate D2E/DX2 analytically ! ! D9 57.8934 calculate D2E/DX2 analytically ! ! D10 -49.453 calculate D2E/DX2 analytically ! ! D11 -171.7154 calculate D2E/DX2 analytically ! ! D12 103.1905 calculate D2E/DX2 analytically ! ! D13 -102.5271 calculate D2E/DX2 analytically ! ------------------------------------------------------------------------ Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.383073 3 6 0 1.192961 0.000000 2.129399 4 6 0 2.436696 0.000000 1.524477 5 1 0 -0.934006 0.117960 -0.544020 6 1 0 0.780539 -0.510221 -0.552770 7 1 0 -0.928184 0.227173 1.905556 8 1 0 1.129086 0.227082 3.192639 9 1 0 2.592296 -0.509905 0.580606 10 1 0 3.334514 0.117820 2.126379 11 1 0 2.445859 2.509275 1.130653 12 6 0 2.355122 1.880687 0.251923 13 6 0 1.179950 1.880698 -0.482941 14 1 0 3.294213 1.616208 -0.225751 15 1 0 0.350042 2.509028 -0.179818 16 1 0 1.198412 1.616388 -1.536418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383073 0.000000 3 C 2.440798 1.407181 0.000000 4 C 2.874286 2.440796 1.383042 0.000000 5 H 1.087309 2.144754 3.418344 3.956543 0.000000 6 H 1.084030 2.148734 2.761240 2.705206 1.826022 7 H 2.131731 1.089092 2.144988 3.394002 2.452017 8 H 3.394016 2.144978 1.089095 2.131707 4.269763 9 H 2.705015 2.761152 2.148697 1.084024 3.754172 10 H 3.956558 3.418387 2.144793 1.087310 5.035007 11 H 3.681992 3.513176 2.977198 2.540009 4.466140 12 C 3.024409 3.219174 2.900433 2.272230 3.815639 13 C 2.272123 2.900227 3.218930 3.024263 2.753142 14 H 3.676266 4.006531 3.546000 2.531949 4.497097 15 H 2.539702 2.976639 3.512579 3.681571 2.738362 16 H 2.531695 3.545748 4.006363 3.676294 2.788789 6 7 8 9 10 6 H 0.000000 7 H 3.083319 0.000000 8 H 3.833170 2.426714 0.000000 9 H 2.137055 3.833088 3.083319 0.000000 10 H 3.754339 4.269815 2.452094 1.826017 0.000000 11 H 3.837259 4.146400 3.345756 3.072368 2.738656 12 C 2.973765 4.030969 3.589622 2.424709 2.753269 13 C 2.425056 3.589331 4.030747 2.973355 3.815551 14 H 3.308655 4.929557 4.278182 2.379760 2.789141 15 H 3.072504 3.345073 4.145800 3.836653 4.465813 16 H 2.380051 4.277793 4.929397 3.308448 4.497190 11 12 13 14 15 11 H 0.000000 12 C 1.084215 0.000000 13 C 2.145068 1.386021 0.000000 14 H 1.832241 1.086285 2.146208 0.000000 15 H 2.471797 2.145125 1.084172 3.076911 0.000000 16 H 3.076790 2.146158 1.086285 2.471888 1.832184 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 -0.447182 -1.437049 0.489600 2 6 0 -1.323037 -0.703336 -0.289780 3 6 0 -1.322738 0.703845 -0.289802 4 6 0 -0.446610 1.437237 0.489520 5 1 0 -0.394530 -2.517413 0.378777 6 1 0 -0.126843 -1.068559 1.457443 7 1 0 -1.870867 -1.213006 -1.081134 8 1 0 -1.870437 1.213707 -1.081126 9 1 0 -0.126133 1.068496 1.457215 10 1 0 -0.393541 2.517594 0.378814 11 1 0 1.474317 1.235698 -1.160046 12 6 0 1.576999 0.692716 -0.227227 13 6 0 1.576502 -0.693305 -0.227402 14 1 0 2.075979 1.235409 0.570593 15 1 0 1.473191 -1.236099 -1.160210 16 1 0 2.075268 -1.236479 0.570225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3406579 3.4577471 2.2552984 Standard basis: 6-31G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9788915005 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4913244. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.494479569 A.U. after 14 cycles Convg = 0.2845D-08 -V/T = 2.0060 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4656112. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D+02 7.14D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D+01 7.52D-01. 48 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.89D-02 7.48D-02. 48 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.26D-05 1.18D-03. 48 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-08 4.20D-05. 11 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 1.71D-11 8.05D-07. 3 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 9.42D-15 1.42D-08. Inverted reduced A of dimension 254 with in-core refinement. Isotropic polarizability for W= 0.000000 68.01 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18142 -10.18137 -10.17719 -10.17668 -10.17223 Alpha occ. eigenvalues -- -10.17182 -0.80479 -0.74357 -0.71459 -0.61980 Alpha occ. eigenvalues -- -0.57749 -0.51652 -0.48858 -0.46149 -0.42553 Alpha occ. eigenvalues -- -0.40468 -0.40212 -0.36176 -0.35131 -0.33781 Alpha occ. eigenvalues -- -0.33676 -0.22169 -0.22008 Alpha virt. eigenvalues -- -0.00733 0.02076 0.09558 0.11038 0.12531 Alpha virt. eigenvalues -- 0.14377 0.14565 0.15119 0.17150 0.20303 Alpha virt. eigenvalues -- 0.20487 0.23932 0.24992 0.29440 0.32460 Alpha virt. eigenvalues -- 0.36720 0.43386 0.49120 0.52306 0.54327 Alpha virt. eigenvalues -- 0.56856 0.59152 0.60330 0.64231 0.64759 Alpha virt. eigenvalues -- 0.66657 0.67013 0.70423 0.70992 0.74769 Alpha virt. eigenvalues -- 0.75121 0.84345 0.86565 0.87595 0.87887 Alpha virt. eigenvalues -- 0.91016 0.92493 0.94113 0.97272 0.98038 Alpha virt. eigenvalues -- 0.98744 1.01366 1.06005 1.10819 1.16545 Alpha virt. eigenvalues -- 1.17877 1.22595 1.27449 1.34286 1.55610 Alpha virt. eigenvalues -- 1.90802 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.070427 0.545041 -0.058588 -0.024471 0.360491 0.377214 2 C 0.545041 4.866048 0.514247 -0.058576 -0.028156 -0.036265 3 C -0.058588 0.514247 4.865997 0.545072 0.006102 -0.012342 4 C -0.024471 -0.058576 0.545072 5.070366 0.000378 0.004578 5 H 0.360491 -0.028156 0.006102 0.000378 0.593665 -0.042820 6 H 0.377214 -0.036265 -0.012342 0.004578 -0.042820 0.581682 7 H -0.054452 0.369981 -0.040231 0.005872 -0.006999 0.005032 8 H 0.005872 -0.040234 0.369981 -0.054452 -0.000166 0.000044 9 H 0.004583 -0.012344 -0.036269 0.377215 -0.000074 0.005402 10 H 0.000377 0.006102 -0.028150 0.360493 -0.000009 -0.000074 11 H 0.000579 0.000400 -0.002784 -0.006982 -0.000023 -0.000008 12 C -0.015165 -0.023806 -0.014008 0.091251 0.000997 -0.006485 13 C 0.091270 -0.014020 -0.023812 -0.015168 -0.005134 -0.013624 14 H 0.000898 0.000505 0.000320 -0.008864 -0.000024 0.000443 15 H -0.006992 -0.002784 0.000401 0.000578 -0.000859 0.000876 16 H -0.008867 0.000318 0.000506 0.000900 0.000381 -0.003002 7 8 9 10 11 12 1 C -0.054452 0.005872 0.004583 0.000377 0.000579 -0.015165 2 C 0.369981 -0.040234 -0.012344 0.006102 0.000400 -0.023806 3 C -0.040231 0.369981 -0.036269 -0.028150 -0.002784 -0.014008 4 C 0.005872 -0.054452 0.377215 0.360493 -0.006982 0.091251 5 H -0.006999 -0.000166 -0.000074 -0.000009 -0.000023 0.000997 6 H 0.005032 0.000044 0.005402 -0.000074 -0.000008 -0.006485 7 H 0.613609 -0.006950 0.000044 -0.000165 -0.000005 -0.000066 8 H -0.006950 0.613615 0.005032 -0.006998 0.000389 0.000548 9 H 0.000044 0.005032 0.581695 -0.042821 0.000875 -0.013625 10 H -0.000165 -0.006998 -0.042821 0.593653 -0.000858 -0.005132 11 H -0.000005 0.000389 0.000875 -0.000858 0.569690 0.383887 12 C -0.000066 0.000548 -0.013625 -0.005132 0.383887 5.033501 13 C 0.000549 -0.000066 -0.006489 0.000998 -0.036256 0.532844 14 H 0.000005 -0.000039 -0.003002 0.000381 -0.041803 0.378075 15 H 0.000390 -0.000005 -0.000008 -0.000023 -0.008231 -0.036246 16 H -0.000039 0.000005 0.000442 -0.000024 0.004714 -0.040525 13 14 15 16 1 C 0.091270 0.000898 -0.006992 -0.008867 2 C -0.014020 0.000505 -0.002784 0.000318 3 C -0.023812 0.000320 0.000401 0.000506 4 C -0.015168 -0.008864 0.000578 0.000900 5 H -0.005134 -0.000024 -0.000859 0.000381 6 H -0.013624 0.000443 0.000876 -0.003002 7 H 0.000549 0.000005 0.000390 -0.000039 8 H -0.000066 -0.000039 -0.000005 0.000005 9 H -0.006489 -0.003002 -0.000008 0.000442 10 H 0.000998 0.000381 -0.000023 -0.000024 11 H -0.036256 -0.041803 -0.008231 0.004714 12 C 0.532844 0.378075 -0.036246 -0.040525 13 C 5.033478 -0.040521 0.383887 0.378077 14 H -0.040521 0.588116 0.004713 -0.008445 15 H 0.383887 0.004713 0.569682 -0.041805 16 H 0.378077 -0.008445 -0.041805 0.588117 Mulliken atomic charges: 1 1 C -0.288218 2 C -0.086456 3 C -0.086442 4 C -0.288189 5 H 0.122250 6 H 0.139348 7 H 0.113424 8 H 0.113420 9 H 0.139341 10 H 0.122251 11 H 0.136415 12 C -0.266046 13 C -0.266012 14 H 0.129242 15 H 0.136424 16 H 0.129248 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.026620 2 C 0.026968 3 C 0.026978 4 C -0.026597 12 C -0.000389 13 C -0.000340 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.060255 2 C -0.067095 3 C -0.067080 4 C 0.060229 5 H 0.005045 6 H 0.000986 7 H 0.009767 8 H 0.009758 9 H 0.000989 10 H 0.005068 11 H 0.000758 12 C -0.019491 13 C -0.019530 14 H 0.009780 15 H 0.000761 16 H 0.009800 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.066287 2 C -0.057328 3 C -0.057322 4 C 0.066285 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.008953 13 C -0.008968 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.5644 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4468 Y= -0.0003 Z= 0.0145 Tot= 0.4470 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8173 YY= -35.7988 ZZ= -36.8496 XY= 0.0013 XZ= 2.5657 YZ= -0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9954 YY= 2.0231 ZZ= 0.9723 XY= 0.0013 XZ= 2.5657 YZ= -0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0166 YYY= -0.0008 ZZZ= 0.1731 XYY= 1.1344 XXY= 0.0016 XXZ= -1.9693 XZZ= 1.1292 YZZ= -0.0007 YYZ= -1.0585 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -431.3091 YYYY= -314.7481 ZZZZ= -103.0094 XXXY= 0.0080 XXXZ= 16.8901 YYYX= 0.0032 YYYZ= -0.0013 ZZZX= 2.7992 ZZZY= -0.0012 XXYY= -122.7083 XXZZ= -83.0795 YYZZ= -72.0308 XXYZ= -0.0026 YYXZ= 4.1630 ZZXY= 0.0020 N-N= 2.239788915005D+02 E-N=-9.908570511217D+02 KE= 2.330851271657D+02 Exact polarizability: 74.341 0.004 80.065 7.358 -0.002 49.629 Approx polarizability: 123.871 0.011 135.015 14.272 -0.002 70.274 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 --- -517.7360 -47.2118 -30.8131 -29.0144 -0.0005 -0.0002 Low frequencies --- 0.0006 126.8398 203.6629 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -517.7353 126.5699 203.6027 Red. masses -- 8.2977 2.1289 4.1042 Frc consts -- 1.3105 0.0201 0.1002 IR Inten -- 6.9794 0.7125 1.4027 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 -0.11 0.08 0.06 0.05 0.23 0.13 -0.11 2 6 0.01 0.07 -0.02 0.02 -0.02 0.04 0.10 0.05 -0.06 3 6 0.01 -0.07 -0.02 -0.02 -0.02 -0.04 -0.10 0.05 0.06 4 6 0.36 -0.12 -0.11 -0.08 0.06 -0.05 -0.23 0.13 0.10 5 1 0.25 0.10 -0.07 0.09 0.05 0.13 0.32 0.13 -0.14 6 1 -0.17 -0.03 0.14 0.09 0.13 0.02 0.01 0.08 -0.01 7 1 -0.09 -0.02 0.10 0.02 -0.09 0.08 0.21 0.03 -0.13 8 1 -0.09 0.02 0.10 -0.02 -0.09 -0.08 -0.21 0.03 0.13 9 1 -0.17 0.03 0.14 -0.09 0.13 -0.02 0.00 0.08 0.01 10 1 0.25 -0.10 -0.07 -0.09 0.05 -0.13 -0.32 0.13 0.14 11 1 0.11 -0.04 -0.02 0.20 0.21 0.29 -0.07 -0.28 -0.16 12 6 -0.38 0.10 0.12 0.08 -0.04 0.16 0.07 -0.17 -0.11 13 6 -0.38 -0.10 0.12 -0.08 -0.04 -0.16 -0.07 -0.17 0.11 14 1 0.08 -0.05 -0.05 0.06 -0.29 0.35 0.04 -0.04 -0.19 15 1 0.11 0.04 -0.02 -0.20 0.21 -0.29 0.07 -0.28 0.16 16 1 0.08 0.05 -0.05 -0.06 -0.29 -0.35 -0.04 -0.04 0.19 4 5 6 A A A Frequencies -- 282.9819 380.7233 406.6049 Red. masses -- 2.7340 2.5750 2.8910 Frc consts -- 0.1290 0.2199 0.2816 IR Inten -- 0.3165 0.1183 2.6081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.16 0.02 0.22 0.03 0.04 0.04 -0.02 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 -0.02 0.06 0.05 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.05 0.02 0.06 -0.05 4 6 -0.05 -0.04 0.16 0.02 -0.22 0.03 -0.04 0.04 0.02 5 1 -0.04 0.03 0.28 0.06 0.20 0.32 -0.11 0.03 0.07 6 1 -0.15 0.15 0.16 0.00 0.47 -0.06 0.28 0.09 -0.13 7 1 0.37 -0.03 -0.22 -0.15 -0.12 0.06 -0.14 0.02 0.16 8 1 0.37 0.03 -0.22 -0.15 0.12 0.06 0.14 0.02 -0.16 9 1 -0.15 -0.15 0.16 0.00 -0.47 -0.06 -0.28 0.09 0.13 10 1 -0.04 -0.03 0.28 0.06 -0.20 0.32 0.11 0.03 -0.07 11 1 -0.26 0.01 -0.05 0.11 0.01 -0.01 -0.36 -0.08 0.10 12 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 -0.25 -0.10 0.07 13 6 -0.10 0.00 -0.07 0.08 0.00 -0.01 0.25 -0.10 -0.07 14 1 0.00 0.00 -0.14 0.04 0.01 0.01 -0.31 -0.04 0.07 15 1 -0.26 -0.01 -0.05 0.11 -0.01 -0.01 0.36 -0.08 -0.10 16 1 0.00 0.00 -0.14 0.04 -0.01 0.01 0.31 -0.04 -0.07 7 8 9 A A A Frequencies -- 495.8024 611.0353 633.1756 Red. masses -- 2.4435 1.9886 1.0903 Frc consts -- 0.3539 0.4375 0.2575 IR Inten -- 0.4027 0.1198 1.9921 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.02 -0.09 0.03 -0.07 0.06 0.00 0.00 0.02 2 6 -0.14 0.00 0.14 0.10 0.11 0.11 0.02 0.00 0.01 3 6 0.14 0.00 -0.14 -0.10 0.11 -0.11 0.02 0.00 0.01 4 6 -0.08 -0.02 0.09 -0.03 -0.07 -0.06 0.00 0.00 0.02 5 1 -0.05 -0.03 -0.09 -0.12 -0.04 -0.33 -0.02 -0.01 0.05 6 1 0.31 -0.08 -0.15 0.07 -0.48 0.21 0.02 0.02 0.00 7 1 -0.40 -0.04 0.34 0.21 0.02 0.09 0.04 0.01 -0.01 8 1 0.40 -0.04 -0.34 -0.21 0.02 -0.09 0.04 -0.01 -0.01 9 1 -0.31 -0.08 0.15 -0.07 -0.48 -0.21 0.02 -0.02 0.00 10 1 0.05 -0.03 0.09 0.12 -0.04 0.33 -0.02 0.01 0.05 11 1 0.03 0.00 -0.06 0.03 0.00 0.00 0.47 0.05 -0.08 12 6 0.09 0.03 -0.05 0.00 0.00 0.00 -0.02 0.00 -0.05 13 6 -0.09 0.03 0.05 0.00 0.00 0.00 -0.02 0.00 -0.05 14 1 0.08 0.06 -0.07 -0.03 -0.01 0.02 -0.45 -0.05 0.24 15 1 -0.03 0.00 0.06 -0.03 0.00 0.00 0.47 -0.05 -0.08 16 1 -0.08 0.06 0.07 0.03 -0.01 -0.02 -0.45 0.05 0.24 10 11 12 A A A Frequencies -- 711.6370 802.0873 843.0095 Red. masses -- 1.1991 1.4737 1.1199 Frc consts -- 0.3578 0.5586 0.4689 IR Inten -- 29.7263 0.4209 0.5411 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 -0.04 -0.02 0.00 0.01 -0.03 2 6 -0.06 0.00 0.04 0.12 0.03 -0.05 0.02 -0.03 0.01 3 6 -0.06 0.00 0.04 -0.12 0.03 0.05 0.02 0.03 0.01 4 6 0.00 -0.04 0.01 -0.01 -0.04 0.02 0.00 -0.01 -0.03 5 1 0.33 0.09 -0.29 -0.44 -0.10 0.31 0.27 0.03 -0.05 6 1 -0.20 -0.11 0.14 0.31 0.12 -0.18 0.32 0.15 -0.19 7 1 0.36 0.05 -0.29 -0.09 -0.01 0.12 0.04 -0.02 0.00 8 1 0.36 -0.05 -0.29 0.09 -0.01 -0.12 0.04 0.02 0.00 9 1 -0.20 0.11 0.14 -0.31 0.12 0.18 0.32 -0.15 -0.19 10 1 0.33 -0.09 -0.29 0.44 -0.10 -0.31 0.27 -0.03 -0.05 11 1 0.01 0.00 -0.01 0.02 -0.01 -0.03 -0.33 -0.05 0.06 12 6 0.02 0.00 -0.02 0.03 0.01 -0.01 -0.02 -0.04 0.02 13 6 0.02 0.00 -0.02 -0.03 0.01 0.01 -0.02 0.04 0.02 14 1 -0.02 0.01 0.00 0.10 0.01 -0.05 -0.34 0.13 0.09 15 1 0.01 0.00 -0.01 -0.02 -0.01 0.03 -0.33 0.05 0.06 16 1 -0.02 -0.01 0.00 -0.10 0.01 0.05 -0.34 -0.13 0.09 13 14 15 A A A Frequencies -- 879.5954 951.2847 970.1638 Red. masses -- 1.0310 1.1540 1.3927 Frc consts -- 0.4700 0.6153 0.7723 IR Inten -- 0.3979 9.7908 26.4655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.00 -0.01 0.03 -0.09 -0.03 2 6 0.00 0.01 0.00 -0.02 0.00 0.01 -0.06 -0.06 0.03 3 6 0.00 -0.01 0.00 0.02 0.00 -0.01 -0.06 0.06 0.03 4 6 0.00 0.00 0.00 -0.04 0.00 0.01 0.03 0.09 -0.03 5 1 -0.07 -0.01 0.02 -0.28 -0.04 0.16 0.07 -0.13 0.41 6 1 -0.07 -0.03 0.04 -0.29 -0.06 0.13 0.06 0.27 -0.17 7 1 0.00 0.01 0.00 0.01 0.03 -0.04 0.24 0.08 -0.28 8 1 0.00 -0.01 0.00 -0.01 0.03 0.04 0.24 -0.08 -0.28 9 1 -0.07 0.03 0.04 0.29 -0.06 -0.13 0.06 -0.27 -0.17 10 1 -0.07 0.01 0.02 0.28 -0.04 -0.16 0.07 0.13 0.41 11 1 0.08 -0.43 -0.25 -0.36 0.11 0.11 0.11 -0.05 -0.03 12 6 0.01 0.01 0.03 0.06 -0.01 -0.02 -0.02 0.01 0.01 13 6 0.01 -0.01 0.03 -0.06 -0.01 0.02 -0.02 -0.01 0.01 14 1 -0.12 0.43 -0.19 -0.31 0.11 0.13 0.15 -0.04 -0.06 15 1 0.08 0.43 -0.25 0.36 0.11 -0.11 0.11 0.05 -0.04 16 1 -0.12 -0.43 -0.19 0.31 0.11 -0.13 0.15 0.04 -0.06 16 17 18 A A A Frequencies -- 987.7944 999.6618 1026.5911 Red. masses -- 1.2952 1.0932 1.3760 Frc consts -- 0.7446 0.6436 0.8544 IR Inten -- 1.9811 0.6840 5.0950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.04 0.01 0.00 -0.01 0.07 0.01 -0.05 2 6 0.00 -0.05 -0.06 0.01 0.00 -0.03 -0.05 -0.01 0.05 3 6 0.00 0.05 -0.06 -0.01 0.00 0.03 0.05 -0.01 -0.05 4 6 0.00 0.07 0.04 -0.01 0.00 0.01 -0.07 0.01 0.05 5 1 0.52 -0.04 0.02 -0.01 0.00 -0.01 -0.34 -0.04 0.19 6 1 -0.25 0.07 0.08 -0.04 -0.02 0.02 -0.21 -0.02 0.07 7 1 -0.32 -0.07 0.17 -0.14 0.00 0.08 0.26 0.04 -0.20 8 1 -0.32 0.07 0.17 0.14 0.00 -0.09 -0.26 0.04 0.20 9 1 -0.25 -0.07 0.08 0.04 -0.02 -0.02 0.22 -0.02 -0.07 10 1 0.52 0.04 0.02 0.01 0.00 0.01 0.34 -0.04 -0.19 11 1 0.05 -0.02 -0.03 0.46 0.02 -0.09 0.32 -0.07 -0.09 12 6 0.00 0.00 -0.01 -0.02 0.00 -0.05 -0.07 0.02 0.01 13 6 0.00 0.00 -0.01 0.02 0.00 0.05 0.07 0.02 -0.01 14 1 0.01 0.00 -0.01 -0.44 -0.01 0.22 0.20 -0.08 -0.07 15 1 0.05 0.02 -0.03 -0.46 0.02 0.09 -0.32 -0.07 0.09 16 1 0.01 0.00 -0.01 0.44 -0.01 -0.22 -0.20 -0.08 0.07 19 20 21 A A A Frequencies -- 1035.9863 1039.0220 1130.6186 Red. masses -- 1.1519 1.2088 1.6349 Frc consts -- 0.7284 0.7689 1.2313 IR Inten -- 5.5439 39.0764 1.1349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.06 -0.02 -0.04 -0.07 0.02 -0.06 2 6 -0.04 0.01 0.04 -0.01 -0.01 0.02 0.08 0.10 0.07 3 6 0.04 0.01 -0.04 -0.01 0.01 0.02 0.08 -0.10 0.07 4 6 0.03 -0.02 0.00 0.06 0.02 -0.04 -0.07 -0.02 -0.06 5 1 0.04 -0.02 0.05 -0.16 -0.06 0.21 0.16 0.04 0.01 6 1 0.37 0.11 -0.18 -0.42 0.01 0.12 -0.20 0.26 -0.10 7 1 0.39 0.08 -0.31 -0.02 0.07 -0.02 -0.15 0.53 -0.03 8 1 -0.39 0.08 0.31 -0.03 -0.07 -0.02 -0.15 -0.53 -0.03 9 1 -0.37 0.11 0.18 -0.42 -0.01 0.12 -0.20 -0.26 -0.10 10 1 -0.04 -0.02 -0.05 -0.16 0.06 0.21 0.16 -0.04 0.01 11 1 0.00 0.03 0.00 -0.31 0.13 0.10 0.06 -0.03 -0.02 12 6 0.04 -0.01 -0.03 0.05 0.00 -0.02 -0.01 -0.01 0.00 13 6 -0.04 -0.01 0.03 0.05 0.00 -0.02 -0.01 0.01 0.00 14 1 -0.21 0.05 0.09 -0.28 0.09 0.11 0.08 -0.03 -0.03 15 1 0.00 0.03 0.00 -0.31 -0.13 0.10 0.06 0.03 -0.02 16 1 0.21 0.05 -0.09 -0.28 -0.09 0.11 0.08 0.03 -0.03 22 23 24 A A A Frequencies -- 1137.7869 1276.1421 1290.7154 Red. masses -- 1.5398 1.4182 1.8122 Frc consts -- 1.1745 1.3608 1.7788 IR Inten -- 0.8819 0.0213 0.1673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.01 0.00 0.01 0.00 -0.02 0.05 2 6 -0.02 -0.08 -0.05 -0.01 0.00 -0.02 -0.03 0.04 -0.04 3 6 0.02 -0.08 0.05 0.01 0.00 0.02 -0.03 -0.04 -0.04 4 6 0.03 0.12 0.00 -0.01 0.00 -0.01 0.00 0.02 0.05 5 1 -0.38 0.13 -0.32 0.00 0.00 0.01 0.08 -0.02 0.01 6 1 0.22 -0.22 0.03 0.02 -0.06 0.03 0.25 -0.07 -0.01 7 1 0.11 -0.32 0.02 -0.04 0.07 -0.04 -0.09 0.25 -0.14 8 1 -0.11 -0.32 -0.02 0.04 0.07 0.04 -0.09 -0.25 -0.14 9 1 -0.22 -0.22 -0.03 -0.02 -0.06 -0.03 0.25 0.07 -0.01 10 1 0.38 0.13 0.32 0.00 0.00 -0.01 0.08 0.02 0.01 11 1 -0.01 0.00 0.00 0.09 -0.45 -0.15 -0.01 0.38 0.10 12 6 0.00 0.00 0.00 0.04 0.00 0.13 0.02 0.17 0.00 13 6 0.00 0.00 0.00 -0.04 0.00 -0.13 0.02 -0.17 0.00 14 1 -0.01 0.01 0.00 -0.14 0.46 -0.08 -0.07 0.37 -0.06 15 1 0.01 0.00 0.00 -0.09 -0.45 0.15 -0.01 -0.38 0.10 16 1 0.01 0.01 0.00 0.14 0.46 0.08 -0.07 -0.37 -0.06 25 26 27 A A A Frequencies -- 1307.1145 1353.9086 1483.5869 Red. masses -- 1.4902 1.4516 1.2066 Frc consts -- 1.5001 1.5678 1.5647 IR Inten -- 0.2852 1.0080 1.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.09 0.06 0.00 0.06 -0.01 0.00 -0.02 2 6 -0.05 -0.01 -0.08 -0.05 0.01 -0.06 -0.05 0.06 -0.05 3 6 0.05 -0.01 0.08 -0.05 -0.01 -0.06 0.05 0.06 0.05 4 6 -0.07 0.00 -0.09 0.06 0.00 0.06 0.01 0.00 0.02 5 1 -0.04 -0.01 0.05 -0.02 -0.02 0.07 0.21 -0.04 0.40 6 1 0.25 -0.28 0.14 0.19 -0.22 0.11 0.10 -0.36 0.10 7 1 -0.24 0.43 -0.24 -0.22 0.44 -0.23 0.12 -0.34 0.09 8 1 0.24 0.42 0.24 -0.22 -0.44 -0.23 -0.12 -0.34 -0.09 9 1 -0.25 -0.28 -0.14 0.19 0.22 0.11 -0.10 -0.36 -0.10 10 1 0.04 -0.01 -0.05 -0.02 0.02 0.07 -0.21 -0.04 -0.40 11 1 -0.01 0.07 0.02 -0.07 -0.19 -0.04 0.01 0.01 0.00 12 6 -0.01 0.00 -0.02 0.01 -0.08 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.02 0.01 0.08 0.00 0.00 0.00 0.00 14 1 0.07 -0.10 0.00 -0.04 -0.18 0.08 0.01 0.00 0.00 15 1 0.01 0.07 -0.02 -0.07 0.19 -0.04 -0.01 0.01 0.00 16 1 -0.07 -0.10 0.00 -0.04 0.18 0.08 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1516.0828 1534.6287 1577.2991 Red. masses -- 1.1088 1.5864 1.4043 Frc consts -- 1.5016 2.2013 2.0584 IR Inten -- 2.2268 7.5630 2.3715 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.04 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 -0.02 0.15 -0.01 -0.02 0.04 -0.01 3 6 0.00 0.00 0.00 -0.02 -0.15 -0.01 -0.02 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.03 0.01 -0.04 0.02 0.04 0.04 5 1 0.00 0.00 0.00 0.27 -0.05 0.41 -0.10 -0.01 -0.25 6 1 -0.01 0.00 0.00 0.09 -0.30 0.05 -0.02 0.30 -0.08 7 1 0.00 -0.01 0.00 0.14 -0.21 0.12 0.03 -0.04 0.00 8 1 0.00 -0.01 0.00 0.14 0.21 0.12 0.03 0.04 0.00 9 1 0.01 0.00 0.00 0.09 0.30 0.05 -0.02 -0.30 -0.08 10 1 0.00 0.00 0.00 0.27 0.05 0.41 -0.10 0.01 -0.25 11 1 -0.19 -0.40 -0.24 -0.09 -0.12 -0.07 -0.19 -0.28 -0.21 12 6 0.01 0.07 0.00 0.02 0.02 0.00 0.02 0.11 -0.01 13 6 -0.01 0.07 0.00 0.02 -0.02 0.00 0.02 -0.11 -0.01 14 1 -0.02 -0.39 0.30 -0.02 -0.12 0.11 -0.02 -0.28 0.28 15 1 0.19 -0.40 0.24 -0.09 0.12 -0.07 -0.19 0.28 -0.21 16 1 0.02 -0.39 -0.30 -0.02 0.12 0.11 -0.02 0.28 0.28 31 32 33 A A A Frequencies -- 1624.5127 1626.2894 3150.2749 Red. masses -- 2.6620 2.3580 1.0791 Frc consts -- 4.1390 3.6745 6.3098 IR Inten -- 1.8208 0.4439 3.1370 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.07 0.09 -0.10 0.10 0.00 0.02 0.00 2 6 -0.07 0.18 -0.05 -0.11 0.10 -0.11 -0.03 -0.03 -0.04 3 6 -0.06 -0.18 -0.04 0.11 0.10 0.11 0.03 -0.03 0.04 4 6 0.06 0.09 0.07 -0.10 -0.10 -0.10 0.00 0.02 0.00 5 1 -0.07 -0.07 -0.23 -0.15 -0.08 -0.32 0.01 -0.24 -0.03 6 1 -0.05 0.40 -0.08 -0.05 0.37 -0.03 0.03 0.04 0.08 7 1 0.10 -0.16 0.05 0.09 -0.38 0.05 0.33 0.30 0.47 8 1 0.10 0.14 0.05 -0.09 -0.39 -0.05 -0.33 0.30 -0.47 9 1 -0.05 -0.38 -0.08 0.05 0.38 0.03 -0.03 0.04 -0.08 10 1 -0.07 0.07 -0.22 0.15 -0.08 0.33 -0.01 -0.24 0.03 11 1 0.10 0.20 0.19 0.01 0.00 -0.01 0.00 0.02 -0.03 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.19 -0.21 0.02 0.00 0.00 0.03 0.03 0.04 15 1 0.10 -0.20 0.19 -0.01 0.00 0.00 0.00 0.02 0.03 16 1 -0.04 -0.19 -0.21 -0.01 0.00 0.01 -0.03 0.03 -0.04 34 35 36 A A A Frequencies -- 3158.4645 3159.7451 3167.6454 Red. masses -- 1.0531 1.0625 1.0643 Frc consts -- 6.1895 6.2501 6.2919 IR Inten -- 3.4827 22.4897 30.4861 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.01 -0.03 0.02 0.02 -0.03 0.03 2 6 0.01 0.00 0.01 0.01 0.02 0.02 -0.01 -0.01 -0.02 3 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.01 -0.01 0.02 4 6 0.00 0.01 0.01 0.01 0.03 0.02 -0.02 -0.03 -0.03 5 1 0.01 -0.11 -0.02 -0.03 0.50 0.06 -0.02 0.49 0.06 6 1 0.04 0.04 0.11 -0.11 -0.13 -0.31 -0.12 -0.15 -0.35 7 1 -0.06 -0.06 -0.09 -0.17 -0.15 -0.24 0.11 0.10 0.16 8 1 0.06 -0.06 0.09 -0.17 0.15 -0.24 -0.11 0.10 -0.15 9 1 -0.04 0.05 -0.11 -0.11 0.13 -0.31 0.12 -0.15 0.35 10 1 -0.01 -0.12 0.02 -0.03 -0.50 0.06 0.02 0.50 -0.06 11 1 -0.05 0.19 -0.35 -0.01 0.02 -0.04 -0.02 0.06 -0.12 12 6 -0.02 -0.04 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 13 6 0.02 -0.04 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 14 1 0.24 0.27 0.41 0.03 0.03 0.05 0.07 0.08 0.12 15 1 0.05 0.19 0.34 -0.01 -0.02 -0.04 0.02 0.06 0.11 16 1 -0.24 0.27 -0.41 0.03 -0.04 0.05 -0.07 0.07 -0.12 37 38 39 A A A Frequencies -- 3173.8573 3178.5013 3240.8379 Red. masses -- 1.0671 1.0879 1.1121 Frc consts -- 6.3332 6.4759 6.8819 IR Inten -- 11.7881 12.7397 1.5918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 0.01 0.01 0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 0.01 -0.01 0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 1 0.00 0.03 0.00 -0.01 0.22 0.03 -0.01 0.16 0.01 6 1 0.01 0.01 0.02 -0.09 -0.10 -0.25 0.06 0.07 0.17 7 1 -0.07 -0.07 -0.11 0.30 0.28 0.43 0.01 0.01 0.02 8 1 -0.07 0.07 -0.11 0.30 -0.28 0.43 -0.01 0.01 -0.02 9 1 0.01 -0.01 0.02 -0.09 0.10 -0.25 -0.06 0.07 -0.17 10 1 0.00 -0.03 0.00 -0.01 -0.22 0.03 0.01 0.16 -0.01 11 1 0.05 -0.20 0.37 0.01 -0.04 0.07 0.06 -0.27 0.46 12 6 0.02 0.05 0.00 0.00 0.01 0.00 -0.02 0.01 -0.06 13 6 0.02 -0.05 0.00 0.00 -0.01 0.00 0.02 0.01 0.06 14 1 -0.24 -0.26 -0.40 -0.04 -0.05 -0.07 0.17 0.20 0.28 15 1 0.05 0.20 0.37 0.01 0.04 0.07 -0.06 -0.27 -0.46 16 1 -0.24 0.27 -0.41 -0.05 0.05 -0.07 -0.17 0.19 -0.27 40 41 42 A A A Frequencies -- 3247.8873 3250.1583 3269.5466 Red. masses -- 1.1131 1.1125 1.1161 Frc consts -- 6.9183 6.9240 7.0295 IR Inten -- 10.4025 18.9032 28.4842 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.04 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 5 1 -0.03 0.43 0.04 -0.02 0.38 0.03 0.00 -0.05 0.00 6 1 0.17 0.18 0.48 0.16 0.18 0.46 -0.02 -0.03 -0.07 7 1 0.05 0.04 0.07 0.03 0.03 0.05 -0.01 0.00 -0.01 8 1 0.05 -0.04 0.07 -0.04 0.03 -0.05 -0.01 0.00 -0.01 9 1 0.17 -0.18 0.47 -0.17 0.18 -0.47 -0.02 0.03 -0.07 10 1 -0.03 -0.43 0.04 0.02 0.39 -0.03 0.00 0.05 0.00 11 1 -0.01 0.04 -0.07 -0.02 0.10 -0.17 -0.06 0.28 -0.47 12 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 13 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 14 1 -0.02 -0.02 -0.03 -0.07 -0.08 -0.12 -0.19 -0.22 -0.31 15 1 -0.01 -0.04 -0.07 0.02 0.10 0.17 -0.06 -0.28 -0.47 16 1 -0.02 0.02 -0.03 0.07 -0.08 0.12 -0.19 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 415.77596 521.94136 800.22280 X 0.99977 0.00006 0.02153 Y -0.00006 1.00000 0.00000 Z -0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16595 0.10824 Rotational constants (GHZ): 4.34066 3.45775 2.25530 1 imaginary frequencies ignored. Zero-point vibrational energy 372295.4 (Joules/Mol) 88.98074 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 182.11 292.94 407.15 547.78 585.01 (Kelvin) 713.35 879.14 911.00 1023.89 1154.02 1212.90 1265.54 1368.68 1395.85 1421.21 1438.29 1477.03 1490.55 1494.92 1626.71 1637.02 1836.08 1857.05 1880.64 1947.97 2134.55 2181.30 2207.99 2269.38 2337.31 2339.86 4532.54 4544.32 4546.16 4557.53 4566.47 4573.15 4662.84 4672.98 4676.25 4704.14 Zero-point correction= 0.141800 (Hartree/Particle) Thermal correction to Energy= 0.148150 Thermal correction to Enthalpy= 0.149094 Thermal correction to Gibbs Free Energy= 0.112214 Sum of electronic and zero-point Energies= -234.352680 Sum of electronic and thermal Energies= -234.346330 Sum of electronic and thermal Enthalpies= -234.345385 Sum of electronic and thermal Free Energies= -234.382265 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.965 24.284 77.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 91.188 18.323 11.836 Vibration 1 0.611 1.927 2.998 Vibration 2 0.639 1.835 2.100 Vibration 3 0.682 1.705 1.516 Vibration 4 0.750 1.511 1.036 Vibration 5 0.771 1.456 0.939 Vibration 6 0.851 1.259 0.669 Vibration 7 0.970 1.008 0.431 Q Log10(Q) Ln(Q) Total Bot 0.242678D-51 -51.614970 -118.847861 Total V=0 0.405777D+14 13.608287 31.334239 Vib (Bot) 0.556596D-64 -64.254460 -147.951362 Vib (Bot) 1 0.161206D+01 0.207382 0.477514 Vib (Bot) 2 0.977976D+00 -0.009672 -0.022270 Vib (Bot) 3 0.678341D+00 -0.168552 -0.388106 Vib (Bot) 4 0.474660D+00 -0.323617 -0.745156 Vib (Bot) 5 0.436223D+00 -0.360291 -0.829601 Vib (Bot) 6 0.332722D+00 -0.477918 -1.100448 Vib (Bot) 7 0.241594D+00 -0.616913 -1.420496 Vib (V=0) 0.930673D+01 0.968797 2.230738 Vib (V=0) 1 0.218782D+01 0.340012 0.782906 Vib (V=0) 2 0.159838D+01 0.203680 0.468990 Vib (V=0) 3 0.134270D+01 0.127980 0.294684 Vib (V=0) 4 0.118942D+01 0.075336 0.173467 Vib (V=0) 5 0.116354D+01 0.065783 0.151471 Vib (V=0) 6 0.110059D+01 0.041624 0.095843 Vib (V=0) 7 0.105531D+01 0.023380 0.053833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149174D+06 5.173692 11.912867 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001755773 -0.002137112 -0.003381230 2 6 -0.002457153 0.001312360 0.002366738 3 6 -0.001069502 0.001307722 0.003270150 4 6 0.003831966 -0.002131573 0.000075573 5 1 0.000577061 0.000389616 -0.000112989 6 1 0.000207829 0.000386867 -0.000385050 7 1 0.000245101 -0.000516445 -0.000029085 8 1 -0.000079879 -0.000517373 -0.000233920 9 1 0.000258432 0.000372661 -0.000347980 10 1 -0.000157221 0.000390776 -0.000564697 11 1 0.000313202 -0.000542369 0.000258393 12 6 0.003242967 0.001337121 0.001189935 13 6 -0.002467572 0.001302998 -0.002440563 14 1 0.000230825 -0.000221023 0.000488674 15 1 -0.000374600 -0.000510606 -0.000157345 16 1 -0.000545683 -0.000223619 0.000003397 ------------------------------------------------------------------- Cartesian Forces: Max 0.003831966 RMS 0.001418484 ----------------------------------------------------------------------------------------------- Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ----------------------------------------------------------------------------------------------- 1 C 2 C 1 0.003879( 1) 3 C 2 0.003516( 2) 1 0.002287( 16) 4 C 3 0.004550( 3) 2 0.003112( 17) 1 0.000404( 30) 0 5 H 1 -0.000397( 4) 2 0.000739( 18) 3 0.000816( 31) 0 6 H 1 0.000164( 5) 2 0.000718( 19) 3 -0.000771( 32) 0 7 H 2 -0.000331( 6) 1 0.000304( 20) 3 0.000801( 33) 0 8 H 3 -0.000332( 7) 2 -0.000085( 21) 1 0.000847( 34) 0 9 H 4 0.000165( 8) 3 0.000716( 22) 2 0.000742( 35) 0 10 H 4 -0.000400( 9) 3 0.000726( 23) 2 -0.000818( 36) 0 11 H 4 -0.000575( 10) 3 0.001008( 24) 2 0.001393( 37) 0 12 C 4 0.001904( 11) 3 0.001558( 25) 2 0.001219( 38) 0 13 C 12 0.004248( 12) 4 0.000638( 26) 3 -0.000207( 39) 0 14 H 12 0.000038( 13) 4 -0.000956( 27) 3 -0.000719( 40) 0 15 H 13 -0.000053( 14) 12 0.001012( 28) 4 -0.000750( 41) 0 16 H 13 0.000042( 15) 12 0.001043( 29) 4 0.000528( 42) 0 ----------------------------------------------------------------------------------------------- Internal Forces: Max 0.004549663 RMS 0.001570053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.16086 0.00866 0.01235 0.02065 0.03992 Eigenvalues --- 0.04838 0.05976 0.07357 0.09045 0.09857 Eigenvalues --- 0.10241 0.12107 0.12742 0.13441 0.14583 Eigenvalues --- 0.16181 0.17565 0.17883 0.23710 0.30036 Eigenvalues --- 0.30980 0.31466 0.31843 0.34261 0.35265 Eigenvalues --- 0.35557 0.36117 0.36158 0.36430 0.37537 Eigenvalues --- 0.37632 0.37763 0.37897 0.45331 0.46921 Eigenvalues --- 0.52495 0.54408 0.70543 0.83477 0.99259 Eigenvalues --- 2.69068 14.08921 Eigenvalue 1 is -1.61D-01 should be greater than 0.000000 Eigenvector: B11 D3 D13 D12 B12 1 0.52172 -0.38319 0.30386 -0.28129 -0.22957 D6 B1 A10 B2 A12 1 0.19493 -0.18298 0.17758 0.17369 -0.17303 Angle between quadratic step and forces= 54.65 degrees. Linear search not attempted -- first point. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) B1 2.61363 0.00388 0.00000 0.00494 0.00494 2.61857 B2 2.65919 0.00352 0.00000 0.00702 0.00702 2.66620 B3 2.61357 0.00455 0.00000 0.00673 0.00673 2.62030 B4 2.05472 -0.00040 0.00000 -0.00130 -0.00130 2.05342 B5 2.04852 0.00016 0.00000 0.00015 0.00015 2.04867 B6 2.05809 -0.00033 0.00000 -0.00109 -0.00109 2.05700 B7 2.05809 -0.00033 0.00000 -0.00112 -0.00112 2.05697 B8 2.04851 0.00016 0.00000 0.00026 0.00026 2.04876 B9 2.05472 -0.00040 0.00000 -0.00122 -0.00122 2.05350 B10 4.79992 -0.00057 0.00000 -0.02123 -0.02123 4.77869 B11 4.29389 0.00190 0.00000 -0.00167 -0.00167 4.29222 B12 2.61920 0.00425 0.00000 0.00543 0.00543 2.62463 B13 2.05278 0.00004 0.00000 -0.00001 -0.00001 2.05277 B14 2.04879 -0.00005 0.00000 -0.00042 -0.00042 2.04837 B15 2.05278 0.00004 0.00000 -0.00001 -0.00001 2.05277 A1 2.12983 0.00229 0.00000 0.00401 0.00401 2.13385 A2 2.12987 0.00311 0.00000 0.00359 0.00359 2.13346 A3 2.09478 0.00074 0.00000 0.00282 0.00282 2.09760 A4 2.10589 0.00072 0.00000 0.00348 0.00348 2.10937 A5 2.07116 0.00030 0.00000 0.00071 0.00071 2.07187 A6 2.05789 -0.00009 0.00000 -0.00042 -0.00042 2.05747 A7 2.10588 0.00072 0.00000 0.00196 0.00196 2.10784 A8 2.09489 0.00073 0.00000 0.00166 0.00166 2.09655 A9 1.64192 0.00101 0.00000 0.00026 0.00026 1.64218 A10 1.78510 0.00156 0.00000 0.00372 0.00372 1.78882 A11 1.90433 0.00064 0.00000 0.00364 0.00364 1.90796 A12 1.58451 -0.00096 0.00000 -0.00298 -0.00298 1.58154 A13 2.09531 0.00101 0.00000 0.00330 0.00330 2.09861 A14 2.09413 0.00104 0.00000 0.00384 0.00384 2.09797 D1 0.00000 0.00040 0.00000 0.00394 0.00394 0.00394 D2 -3.01596 0.00082 0.00000 0.00979 0.00979 -3.00617 D3 0.57896 -0.00077 0.00000 -0.01126 -0.01126 0.56769 D4 2.90156 0.00080 0.00000 0.01195 0.01195 2.91351 D5 2.90340 0.00085 0.00000 0.01208 0.01208 2.91548 D6 -0.57855 0.00074 0.00000 0.00481 0.00481 -0.57375 D7 3.01611 -0.00082 0.00000 -0.00666 -0.00666 3.00945 D8 1.43215 0.00139 0.00000 0.00704 0.00704 1.43919 D9 1.01043 0.00122 0.00000 0.00588 0.00588 1.01631 D10 -0.86312 -0.00021 0.00000 -0.00357 -0.00357 -0.86669 D11 -2.99700 -0.00072 0.00000 -0.00570 -0.00570 -3.00270 D12 1.80101 -0.00075 0.00000 -0.01003 -0.01003 1.79098 D13 -1.78944 0.00053 0.00000 0.00548 0.00548 -1.78396 Item Value Threshold Converged? Maximum Force 0.004550 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.021229 0.001800 NO RMS Displacement 0.006133 0.001200 NO Predicted change in Energy=-1.547258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-1\Freq\RB3LYP\6-31G\C6H10\SCAN-USER-1\25-Mar-2011\1 \\# freq b3lyp/6-31g geom=connectivity\\Title Card Required\\0,1\C\C,1 ,B1\C,2,B2,1,A1\C,3,B3,2,A2,1,D1,0\H,1,B4,2,A3,3,D2,0\H,1,B5,2,A4,3,D3 ,0\H,2,B6,1,A5,3,D4,0\H,3,B7,2,A6,1,D5,0\H,4,B8,3,A7,2,D6,0\H,4,B9,3,A 8,2,D7,0\H,4,B10,3,A9,2,D8,0\C,4,B11,3,A10,2,D9,0\C,12,B12,4,A11,3,D10 ,0\H,12,B13,4,A12,3,D11,0\H,13,B14,12,A13,4,D12,0\H,13,B15,12,A14,4,D1 3,0\\B1=1.3830734\B2=1.40718103\B3=1.38304234\B4=1.0873088\B5=1.084030 27\B6=1.0890922\B7=1.08909457\B8=1.08402404\B9=1.08731017\B10=2.540008 65\B11=2.27223024\B12=1.3860211\B13=1.08628456\B14=1.0841721\B15=1.086 28453\A1=122.03039137\A2=122.03248916\A3=120.02224452\A4=120.65857828\ 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 25 00:19:37 2011.