Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/34178/Gau-17699.inp -scrdir=/home/scan-user-1/run/34178/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 17700. 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 13-Dec-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4887702.cx1/rwf -------------------------------------------- # opt=calcfc freq hf/3-21g geom=connectivity -------------------------------------------- 1/10=4,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- Anti2 Opt+Freq -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 C 4 B6 1 A5 2 D4 0 H 7 B7 4 A6 1 D5 0 C 1 B8 4 A7 7 D6 0 H 9 B9 1 A8 4 D7 0 C 9 B10 1 A9 4 D8 0 H 11 B11 9 A10 1 D9 0 H 11 B12 9 A11 1 D10 0 C 7 B13 4 A12 1 D11 0 H 14 B14 7 A13 4 D12 0 H 14 B15 7 A14 4 D13 0 Variables: B1 1.08475 B2 1.08555 B3 1.55286 B4 1.08475 B5 1.08555 B6 1.50889 B7 1.07693 B8 1.5089 B9 1.07693 B10 1.31616 B11 1.07337 B12 1.07466 B13 1.31616 B14 1.07466 B15 1.07337 A1 107.71708 A2 109.40376 A3 109.40457 A4 108.34192 A5 111.34545 A6 115.5078 A7 111.34602 A8 115.50651 A9 124.80727 A10 121.86547 A11 121.82323 A12 124.80537 A13 121.82359 A14 121.86509 D1 117.5674 D2 -179.99573 D3 62.83007 D4 -58.23344 D5 64.2959 D6 -179.99263 D7 -64.29727 D8 114.6528 D9 -179.10195 D10 1.10886 D11 -114.66331 D12 -1.11092 D13 179.10322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5529 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5089 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5089 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0769 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3162 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0769 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3162 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0747 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4038 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.9663 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3428 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.9783 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 111.346 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.4046 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.3419 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 111.3455 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.7173 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.9687 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.9764 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 115.5078 calculate D2E/DX2 analytically ! ! A14 A(4,7,14) 124.8054 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 119.6788 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 115.5065 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 124.8073 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.678 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8655 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.8232 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.311 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.8236 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.8651 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.311 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9957 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 62.8301 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -58.2334 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -62.8217 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9959 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 58.9406 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 58.2451 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -58.9291 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) -179.9926 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 174.2707 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -6.7792 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) 55.808 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) -125.2419 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -64.2973 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) 114.6528 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 64.2959 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,14) -114.6633 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -174.2699 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,14) 6.7709 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) -55.8067 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,14) 125.2341 calculate D2E/DX2 analytically ! ! D22 D(4,7,14,15) -1.1109 calculate D2E/DX2 analytically ! ! D23 D(4,7,14,16) 179.1032 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 179.9703 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 0.1844 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) -179.102 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) 1.1089 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -0.1926 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9818 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084753 3 1 0 1.034067 0.000000 -0.330353 4 6 0 -0.677830 -1.298368 -0.515894 5 1 0 -0.677770 -1.298417 -1.600646 6 1 0 -1.711913 -1.298319 -0.185596 7 6 0 0.027878 -2.528449 -0.000505 8 1 0 -0.003800 -2.668298 1.066840 9 6 0 -0.705810 1.230094 -0.515240 10 1 0 -0.674219 1.370002 -1.582578 11 6 0 -1.350249 2.096910 0.236833 12 1 0 -1.848731 2.950214 -0.182115 13 1 0 -1.403506 1.991024 1.304933 14 6 0 0.672191 -3.395416 -0.752512 15 1 0 0.725371 -3.289685 -1.820631 16 1 0 1.170599 -4.248725 -0.333487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085554 1.752660 0.000000 4 C 1.552856 2.169628 2.156566 0.000000 5 H 2.169637 3.058860 2.495980 1.084751 0.000000 6 H 2.156554 2.496010 3.040887 1.085553 1.752660 7 C 2.528603 2.751657 2.741217 1.508890 2.138076 8 H 2.873670 2.668361 3.185770 2.199107 3.073481 9 C 1.508898 2.138055 2.138805 2.528618 2.751774 10 H 2.199098 3.073456 2.522542 2.873679 2.668483 11 C 2.505254 2.634231 3.225476 3.542127 3.918776 12 H 3.486364 3.704932 4.127501 4.419601 4.629714 13 H 2.763486 2.445912 3.546843 3.829114 4.448539 14 C 3.542169 3.918703 3.440643 2.505225 2.634222 15 H 3.829215 4.448533 3.624673 2.763449 2.445883 16 H 4.419636 4.629619 4.250919 3.486340 3.704926 6 7 8 9 10 6 H 0.000000 7 C 2.138773 0.000000 8 H 2.522516 1.076933 0.000000 9 C 2.741128 3.863923 4.265356 0.000000 10 H 3.185641 4.265422 4.876141 1.076932 0.000000 11 C 3.440470 4.832134 5.020862 1.316163 2.072599 12 H 4.250737 5.793997 6.044116 2.091902 2.416163 13 H 3.624440 4.917180 4.870847 2.092564 3.042243 14 C 3.225393 1.316163 2.072608 4.832238 5.021060 15 H 3.546721 2.092567 3.042252 4.917391 4.871161 16 H 4.127425 2.091898 2.416170 5.794084 6.044310 11 12 13 14 15 11 C 0.000000 12 H 1.073373 0.000000 13 H 1.074656 1.824714 0.000000 14 C 5.935884 6.851819 6.128240 0.000000 15 H 6.128358 6.946012 6.495164 1.074656 0.000000 16 H 6.851790 7.807944 6.945855 1.073373 1.824714 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 0.543870 0.169625 0.527554 2 1 0 0.649341 1.246613 0.602801 3 1 0 0.209953 -0.197856 1.492896 4 6 0 -0.543871 -0.169755 -0.527435 5 1 0 -0.649406 -1.246738 -0.602639 6 1 0 -0.209908 0.197667 -1.492782 7 6 0 -1.870155 0.454200 -0.169105 8 1 0 -1.890199 1.530940 -0.165343 9 6 0 1.870211 -0.454179 0.169141 10 1 0 1.890337 -1.530916 0.165313 11 6 0 2.956200 0.219026 -0.146626 12 1 0 3.872875 -0.274452 -0.407998 13 1 0 2.974843 1.293497 -0.153721 14 6 0 -2.956244 -0.218918 0.146503 15 1 0 -2.975015 -1.293387 0.153478 16 1 0 -3.872895 0.274640 0.407808 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034816 1.3639246 1.3467035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0961283429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535288 A.U. after 11 cycles Convg = 0.4056D-08 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 4.82D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.31D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.39D-07 5.93D-05. 42 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 8.45D-10 3.87D-06. 2 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 4.45D-12 2.30D-07. Inverted reduced A of dimension 224 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37390 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43785 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90361 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11892 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21506 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98568 2.16366 2.22785 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462959 0.391654 0.382651 0.234592 -0.043505 -0.049130 2 H 0.391654 0.499279 -0.022573 -0.043507 0.002814 -0.001045 3 H 0.382651 -0.022573 0.500971 -0.049127 -0.001045 0.003367 4 C 0.234592 -0.043507 -0.049127 5.462963 0.391655 0.382650 5 H -0.043505 0.002814 -0.001045 0.391655 0.499270 -0.022572 6 H -0.049130 -0.001045 0.003367 0.382650 -0.022572 0.500977 7 C -0.082179 -0.000106 0.000962 0.273836 -0.049630 -0.045506 8 H -0.000139 0.001404 0.000209 -0.040145 0.002211 -0.000552 9 C 0.273838 -0.049635 -0.045500 -0.082179 -0.000105 0.000961 10 H -0.040148 0.002211 -0.000553 -0.000138 0.001403 0.000209 11 C -0.080095 0.001784 0.000951 0.000761 0.000182 0.000919 12 H 0.002628 0.000055 -0.000059 -0.000070 0.000000 -0.000010 13 H -0.001949 0.002263 0.000058 0.000056 0.000003 0.000062 14 C 0.000762 0.000182 0.000918 -0.080101 0.001784 0.000950 15 H 0.000056 0.000003 0.000062 -0.001950 0.002262 0.000058 16 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 7 8 9 10 11 12 1 C -0.082179 -0.000139 0.273838 -0.040148 -0.080095 0.002628 2 H -0.000106 0.001404 -0.049635 0.002211 0.001784 0.000055 3 H 0.000962 0.000209 -0.045500 -0.000553 0.000951 -0.000059 4 C 0.273836 -0.040145 -0.082179 -0.000138 0.000761 -0.000070 5 H -0.049630 0.002211 -0.000105 0.001403 0.000182 0.000000 6 H -0.045506 -0.000552 0.000961 0.000209 0.000919 -0.000010 7 C 5.268854 0.398239 0.004460 -0.000032 -0.000055 0.000001 8 H 0.398239 0.459295 -0.000032 0.000000 0.000002 0.000000 9 C 0.004460 -0.000032 5.268844 0.398238 0.544569 -0.051142 10 H -0.000032 0.000000 0.398238 0.459306 -0.040981 -0.002115 11 C -0.000055 0.000002 0.544569 -0.040981 5.195560 0.396010 12 H 0.000001 0.000000 -0.051142 -0.002115 0.396010 0.466149 13 H -0.000001 0.000000 -0.054802 0.002309 0.399800 -0.021667 14 C 0.544566 -0.040978 -0.000055 0.000002 0.000000 0.000000 15 H -0.054802 0.002309 -0.000001 0.000000 0.000000 0.000000 16 H -0.051143 -0.002115 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001949 0.000762 0.000056 -0.000070 2 H 0.002263 0.000182 0.000003 0.000000 3 H 0.000058 0.000918 0.000062 -0.000010 4 C 0.000056 -0.080101 -0.001950 0.002628 5 H 0.000003 0.001784 0.002262 0.000055 6 H 0.000062 0.000950 0.000058 -0.000059 7 C -0.000001 0.544566 -0.054802 -0.051143 8 H 0.000000 -0.040978 0.002309 -0.002115 9 C -0.054802 -0.000055 -0.000001 0.000001 10 H 0.002309 0.000002 0.000000 0.000000 11 C 0.399800 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.469528 0.000000 0.000000 0.000000 14 C 0.000000 5.195562 0.399802 0.396009 15 H 0.000000 0.399802 0.469525 -0.021667 16 H 0.000000 0.396009 -0.021667 0.466153 Mulliken atomic charges: 1 1 C -0.451924 2 H 0.215218 3 H 0.228719 4 C -0.451924 5 H 0.215219 6 H 0.228720 7 C -0.207463 8 H 0.220293 9 C -0.207458 10 H 0.220288 11 C -0.419406 12 H 0.210220 13 H 0.204341 14 C -0.419403 15 H 0.204343 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007987 4 C -0.007985 7 C 0.012830 9 C 0.012830 11 C -0.004845 14 C -0.004842 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.655187 2 H 0.385031 3 H 0.398024 4 C -0.655161 5 H 0.385047 6 H 0.398005 7 C -0.720364 8 H 0.436805 9 C -0.720355 10 H 0.436798 11 C -0.954148 12 H 0.718322 13 H 0.391508 14 C -0.954187 15 H 0.391557 16 H 0.718305 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.127868 2 H 0.000000 3 H 0.000000 4 C 0.127891 5 H 0.000000 6 H 0.000000 7 C -0.283559 8 H 0.000000 9 C -0.283558 10 H 0.000000 11 C 0.155682 12 H 0.000000 13 H 0.000000 14 C 0.155675 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1943 ZZ= -42.0930 XY= 0.0379 XZ= -1.6270 YZ= -0.2375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8679 ZZ= -3.0307 XY= 0.0379 XZ= -1.6270 YZ= -0.2375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0002 ZZZ= 0.0002 XYY= -0.0004 XXY= -0.0004 XXZ= -0.0023 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0004 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0880 YYYY= -93.2284 ZZZZ= -87.8297 XXXY= -3.8946 XXXZ= -36.2204 YYYX= 1.7141 YYYZ= -0.1230 ZZZX= -1.0237 ZZZY= -1.3286 XXYY= -183.1945 XXZZ= -217.8837 YYZZ= -33.4093 XXYZ= 1.2440 YYXZ= -0.6168 ZZXY= 0.2029 N-N= 2.130961283429D+02 E-N=-9.643672397766D+02 KE= 2.312828672183D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.362 9.977 50.811 -9.481 -3.056 29.389 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 -0.000000161 0.000027517 0.000001993 2 1 0.000006049 -0.000002788 0.000005359 3 1 0.000000295 0.000001297 0.000000545 4 6 -0.000004747 -0.000020445 0.000007726 5 1 -0.000004286 0.000000576 -0.000005499 6 1 -0.000002760 0.000000517 -0.000001468 7 6 0.000015242 -0.000006426 -0.000027040 8 1 0.000002291 0.000002684 0.000000058 9 6 -0.000021913 -0.000003735 0.000015004 10 1 0.000005115 0.000003642 -0.000001081 11 6 0.000033409 0.000001600 -0.000013301 12 1 -0.000009013 -0.000000675 0.000002192 13 1 -0.000007380 -0.000002495 -0.000003227 14 6 -0.000032565 -0.000006765 0.000017718 15 1 0.000012686 0.000006617 0.000004075 16 1 0.000007739 -0.000001121 -0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033409 RMS 0.000011491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025652 RMS 0.000006270 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04583 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08891 0.09236 Eigenvalues --- 0.12186 0.12766 0.12842 0.13668 0.14036 Eigenvalues --- 0.15070 0.15759 0.16511 0.18827 0.20196 Eigenvalues --- 0.20307 0.24612 0.28990 0.32231 0.33772 Eigenvalues --- 0.36413 0.36688 0.37398 0.37618 0.38870 Eigenvalues --- 0.38889 0.39512 0.39523 0.39953 0.39962 Eigenvalues --- 0.74209 0.74246 RFO step: Lambda=-2.28300253D-08 EMin= 2.07937170D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00001 0.00000 0.00001 0.00001 2.04990 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R3 2.93447 0.00003 0.00000 0.00009 0.00009 2.93457 R4 2.85140 0.00000 0.00000 -0.00002 -0.00002 2.85138 R5 2.04988 0.00001 0.00000 0.00002 0.00002 2.04990 R6 2.05140 0.00000 0.00000 0.00001 0.00001 2.05140 R7 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R10 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R11 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R12 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R13 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A1 1.88002 0.00000 0.00000 -0.00003 -0.00003 1.87999 A2 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A3 1.91927 0.00000 0.00000 0.00007 0.00007 1.91934 A4 1.89094 0.00000 0.00000 -0.00003 -0.00003 1.89091 A5 1.91948 0.00000 0.00000 -0.00004 -0.00004 1.91944 A6 1.94335 0.00000 0.00000 0.00002 0.00002 1.94337 A7 1.90947 0.00000 0.00000 -0.00001 -0.00001 1.90946 A8 1.89092 0.00000 0.00000 -0.00001 -0.00001 1.89091 A9 1.94334 0.00001 0.00000 0.00003 0.00003 1.94337 A10 1.88002 0.00000 0.00000 -0.00003 -0.00003 1.87999 A11 1.91932 0.00000 0.00000 0.00003 0.00003 1.91934 A12 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91944 A13 2.01599 -0.00001 0.00000 -0.00005 -0.00005 2.01594 A14 2.17826 0.00002 0.00000 0.00008 0.00008 2.17834 A15 2.08879 -0.00001 0.00000 -0.00003 -0.00003 2.08876 A16 2.01597 0.00000 0.00000 -0.00003 -0.00003 2.01594 A17 2.17830 0.00001 0.00000 0.00005 0.00005 2.17834 A18 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08876 A19 2.12695 0.00000 0.00000 0.00003 0.00003 2.12699 A20 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A21 2.03001 0.00000 0.00000 -0.00004 -0.00004 2.02997 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12695 0.00001 0.00000 0.00004 0.00004 2.12699 A24 2.03001 0.00000 0.00000 -0.00004 -0.00004 2.02997 D1 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D2 1.09659 0.00000 0.00000 -0.00002 -0.00002 1.09657 D3 -1.01637 0.00000 0.00000 -0.00003 -0.00003 -1.01639 D4 -1.09645 0.00000 0.00000 -0.00012 -0.00012 -1.09657 D5 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D6 1.02871 0.00000 0.00000 -0.00007 -0.00007 1.02863 D7 1.01657 0.00000 0.00000 -0.00018 -0.00018 1.01639 D8 -1.02851 0.00000 0.00000 -0.00013 -0.00013 -1.02863 D9 -3.14146 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D10 3.04160 0.00000 0.00000 -0.00012 -0.00012 3.04148 D11 -0.11832 0.00000 0.00000 0.00009 0.00009 -0.11823 D12 0.97403 0.00000 0.00000 -0.00010 -0.00010 0.97393 D13 -2.18588 0.00000 0.00000 0.00011 0.00011 -2.18577 D14 -1.12220 0.00000 0.00000 -0.00006 -0.00006 -1.12225 D15 2.00107 0.00000 0.00000 0.00016 0.00016 2.00123 D16 1.12218 0.00000 0.00000 0.00008 0.00008 1.12225 D17 -2.00125 0.00000 0.00000 0.00003 0.00003 -2.00123 D18 -3.04158 0.00000 0.00000 0.00011 0.00011 -3.04148 D19 0.11817 0.00000 0.00000 0.00005 0.00005 0.11823 D20 -0.97401 0.00000 0.00000 0.00008 0.00008 -0.97393 D21 2.18575 0.00000 0.00000 0.00003 0.00003 2.18577 D22 -0.01939 0.00001 0.00000 0.00030 0.00030 -0.01909 D23 3.12594 0.00000 0.00000 -0.00004 -0.00004 3.12590 D24 3.14107 0.00001 0.00000 0.00025 0.00025 3.14132 D25 0.00322 0.00000 0.00000 -0.00009 -0.00009 0.00313 D26 -3.12592 0.00000 0.00000 0.00002 0.00002 -3.12590 D27 0.01935 -0.00001 0.00000 -0.00026 -0.00026 0.01909 D28 -0.00336 0.00001 0.00000 0.00024 0.00024 -0.00313 D29 -3.14128 0.00000 0.00000 -0.00004 -0.00004 -3.14132 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.141501D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4038 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3428 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9783 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.346 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4046 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3419 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3455 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7173 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9687 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9764 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5078 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.8054 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6788 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.678 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8655 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8232 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.311 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8236 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8651 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.311 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8301 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.2334 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8217 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9959 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.9406 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.2451 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.9291 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -179.9926 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.2707 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.7792 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.808 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -125.2419 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2973 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.6528 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2959 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -114.6633 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2699 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 6.7709 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.8067 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 125.2341 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.1109 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1032 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9703 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1844 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.102 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 1.1089 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.1926 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.084753 3 1 0 1.034067 0.000000 -0.330353 4 6 0 -0.677830 -1.298368 -0.515894 5 1 0 -0.677770 -1.298417 -1.600646 6 1 0 -1.711913 -1.298319 -0.185596 7 6 0 0.027878 -2.528449 -0.000505 8 1 0 -0.003800 -2.668298 1.066840 9 6 0 -0.705810 1.230094 -0.515240 10 1 0 -0.674219 1.370002 -1.582578 11 6 0 -1.350249 2.096910 0.236833 12 1 0 -1.848731 2.950214 -0.182115 13 1 0 -1.403506 1.991024 1.304933 14 6 0 0.672191 -3.395416 -0.752512 15 1 0 0.725371 -3.289685 -1.820631 16 1 0 1.170599 -4.248725 -0.333487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085554 1.752660 0.000000 4 C 1.552856 2.169628 2.156566 0.000000 5 H 2.169637 3.058860 2.495980 1.084751 0.000000 6 H 2.156554 2.496010 3.040887 1.085553 1.752660 7 C 2.528603 2.751657 2.741217 1.508890 2.138076 8 H 2.873670 2.668361 3.185770 2.199107 3.073481 9 C 1.508898 2.138055 2.138805 2.528618 2.751774 10 H 2.199098 3.073456 2.522542 2.873679 2.668483 11 C 2.505254 2.634231 3.225476 3.542127 3.918776 12 H 3.486364 3.704932 4.127501 4.419601 4.629714 13 H 2.763486 2.445912 3.546843 3.829114 4.448539 14 C 3.542169 3.918703 3.440643 2.505225 2.634222 15 H 3.829215 4.448533 3.624673 2.763449 2.445883 16 H 4.419636 4.629619 4.250919 3.486340 3.704926 6 7 8 9 10 6 H 0.000000 7 C 2.138773 0.000000 8 H 2.522516 1.076933 0.000000 9 C 2.741128 3.863923 4.265356 0.000000 10 H 3.185641 4.265422 4.876141 1.076932 0.000000 11 C 3.440470 4.832134 5.020862 1.316163 2.072599 12 H 4.250737 5.793997 6.044116 2.091902 2.416163 13 H 3.624440 4.917180 4.870847 2.092564 3.042243 14 C 3.225393 1.316163 2.072608 4.832238 5.021060 15 H 3.546721 2.092567 3.042252 4.917391 4.871161 16 H 4.127425 2.091898 2.416170 5.794084 6.044310 11 12 13 14 15 11 C 0.000000 12 H 1.073373 0.000000 13 H 1.074656 1.824714 0.000000 14 C 5.935884 6.851819 6.128240 0.000000 15 H 6.128358 6.946012 6.495164 1.074656 0.000000 16 H 6.851790 7.807944 6.945855 1.073373 1.824714 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 0.543870 0.169625 0.527554 2 1 0 0.649341 1.246613 0.602801 3 1 0 0.209953 -0.197856 1.492896 4 6 0 -0.543871 -0.169755 -0.527435 5 1 0 -0.649406 -1.246738 -0.602639 6 1 0 -0.209908 0.197667 -1.492782 7 6 0 -1.870155 0.454200 -0.169105 8 1 0 -1.890199 1.530940 -0.165343 9 6 0 1.870211 -0.454179 0.169141 10 1 0 1.890337 -1.530916 0.165313 11 6 0 2.956200 0.219026 -0.146626 12 1 0 3.872875 -0.274452 -0.407998 13 1 0 2.974843 1.293497 -0.153721 14 6 0 -2.956244 -0.218918 0.146503 15 1 0 -2.975015 -1.293387 0.153478 16 1 0 -3.872895 0.274640 0.407808 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034816 1.3639246 1.3467035 B after Tr= -0.640569 -1.226826 -0.487335 Rot= -0.407537 0.433574 0.526621 0.607122 Ang= 228.10 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 C,4,B6,1,A5,2,D4,0 H,7,B7,4,A6,1,D5,0 C,1,B8,4,A7,7,D6,0 H,9,B9,1,A8,4,D7,0 C,9,B10,1,A9,4,D8,0 H,11,B11,9,A10,1,D9,0 H,11,B12,9,A11,1,D10,0 C,7,B13,4,A12,1,D11,0 H,14,B14,7,A13,4,D12,0 H,14,B15,7,A14,4,D13,0 Variables: B1=1.08475315 B2=1.08555391 B3=1.55285577 B4=1.08475136 B5=1.08555254 B6=1.50889015 B7=1.07693312 B8=1.50889753 B9=1.07693188 B10=1.31616332 B11=1.07337268 B12=1.07465615 B13=1.3161632 B14=1.07465559 B15=1.07337266 A1=107.71708263 A2=109.40375807 A3=109.4045667 A4=108.34191755 A5=111.34545305 A6=115.50780479 A7=111.3460178 A8=115.50650742 A9=124.807272 A10=121.86547204 A11=121.82322964 A12=124.80536833 A13=121.82358772 A14=121.86509315 D1=117.56739506 D2=-179.99572803 D3=62.83007317 D4=-58.23343884 D5=64.29590376 D6=-179.99263187 D7=-64.29727211 D8=114.65280191 D9=-179.10195054 D10=1.10886052 D11=-114.66330995 D12=-1.11091585 D13=179.10322277 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\13-Dec-2010\0\\# opt=calcfc freq hf/3-21g geom=connectivity\\Anti2 Opt+Freq\\0,1\C,0.,0 .,0.\H,0.,0.,1.08475315\H,1.0340669478,0.,-0.3303525979\C,-0.677830069 3,-1.298368364,-0.5158943991\H,-0.6777695308,-1.2984172401,-1.60064575 63\H,-1.7119129715,-1.298319348,-0.1855962519\C,0.0278777973,-2.528449 3181,-0.0005045095\H,-0.003799839,-2.6682984569,1.0668397136\C,-0.7058 095912,1.2300943576,-0.5152401851\H,-0.6742190779,1.3700023008,-1.5825 780328\C,-1.3502489578,2.0969103815,0.2368327957\H,-1.8487310567,2.950 2142122,-0.1821147902\H,-1.403505978,1.9910236356,1.3049327571\C,0.672 1910694,-3.3954158193,-0.7525118647\H,0.7253706863,-3.2896854192,-1.82 06306071\H,1.1705990795,-4.2487250377,-0.3334871632\\Version=EM64L-G09 RevB.01\State=1-A\HF=-231.6925353\RMSD=4.056e-09\RMSF=1.149e-05\Dipole =-0.0000444,-0.0000366,-0.0000109\Polar=0.,0.,0.,0.,0.,0.\Quadrupole=- 1.3563092,-0.7006113,2.0569205,-1.6184391,-0.4969127,-0.408989\PG=C01 [X(C6H10)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 0 minutes 14.9 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 14:04:04 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- Anti2 Opt+Freq -------------- Redundant internal coordinates taken from checkpoint file: chk.chk Charge = 0 Multiplicity = 1 C,0,0.,0.,0. H,0,0.,0.,1.08475315 H,0,1.0340669478,0.,-0.3303525979 C,0,-0.6778300693,-1.298368364,-0.5158943991 H,0,-0.6777695308,-1.2984172401,-1.6006457563 H,0,-1.7119129715,-1.298319348,-0.1855962519 C,0,0.0278777973,-2.5284493181,-0.0005045095 H,0,-0.003799839,-2.6682984569,1.0668397136 C,0,-0.7058095912,1.2300943576,-0.5152401851 H,0,-0.6742190779,1.3700023008,-1.5825780328 C,0,-1.3502489578,2.0969103815,0.2368327957 H,0,-1.8487310567,2.9502142122,-0.1821147902 H,0,-1.403505978,1.9910236356,1.3049327571 C,0,0.6721910694,-3.3954158193,-0.7525118647 H,0,0.7253706863,-3.2896854192,-1.8206306071 H,0,1.1705990795,-4.2487250377,-0.3334871632 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5529 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.5089 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0848 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.5089 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0769 calculate D2E/DX2 analytically ! ! R9 R(7,14) 1.3162 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0769 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3162 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0747 calculate D2E/DX2 analytically ! ! R14 R(14,15) 1.0747 calculate D2E/DX2 analytically ! ! R15 R(14,16) 1.0734 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.7171 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4038 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 109.9663 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.3428 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 109.9783 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 111.346 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.4046 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.3419 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 111.3455 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.7173 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 109.9687 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 109.9764 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 115.5078 calculate D2E/DX2 analytically ! ! A14 A(4,7,14) 124.8054 calculate D2E/DX2 analytically ! ! A15 A(8,7,14) 119.6788 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 115.5065 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 124.8073 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.678 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 121.8655 calculate D2E/DX2 analytically ! ! A20 A(9,11,13) 121.8232 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 116.311 calculate D2E/DX2 analytically ! ! A22 A(7,14,15) 121.8236 calculate D2E/DX2 analytically ! ! A23 A(7,14,16) 121.8651 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 116.311 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9957 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 62.8301 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) -58.2334 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -62.8217 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9959 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 58.9406 calculate D2E/DX2 analytically ! ! D7 D(9,1,4,5) 58.2451 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,6) -58.9291 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,7) -179.9926 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) 174.2707 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -6.7792 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,10) 55.808 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,11) -125.2419 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,10) -64.2973 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,11) 114.6528 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) 64.2959 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,14) -114.6633 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) -174.2699 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,14) 6.7709 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) -55.8067 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,14) 125.2341 calculate D2E/DX2 analytically ! ! D22 D(4,7,14,15) -1.1109 calculate D2E/DX2 analytically ! ! D23 D(4,7,14,16) 179.1032 calculate D2E/DX2 analytically ! ! D24 D(8,7,14,15) 179.9703 calculate D2E/DX2 analytically ! ! D25 D(8,7,14,16) 0.1844 calculate D2E/DX2 analytically ! ! D26 D(1,9,11,12) -179.102 calculate D2E/DX2 analytically ! ! D27 D(1,9,11,13) 1.1089 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,12) -0.1926 calculate D2E/DX2 analytically ! ! D29 D(10,9,11,13) -179.9818 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 1 0 0.000000 0.000000 1.084753 3 1 0 1.034067 0.000000 -0.330353 4 6 0 -0.677830 -1.298368 -0.515894 5 1 0 -0.677770 -1.298417 -1.600646 6 1 0 -1.711913 -1.298319 -0.185596 7 6 0 0.027878 -2.528449 -0.000505 8 1 0 -0.003800 -2.668298 1.066840 9 6 0 -0.705810 1.230094 -0.515240 10 1 0 -0.674219 1.370002 -1.582578 11 6 0 -1.350249 2.096910 0.236833 12 1 0 -1.848731 2.950214 -0.182115 13 1 0 -1.403506 1.991024 1.304933 14 6 0 0.672191 -3.395416 -0.752512 15 1 0 0.725371 -3.289685 -1.820631 16 1 0 1.170599 -4.248725 -0.333487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084753 0.000000 3 H 1.085554 1.752660 0.000000 4 C 1.552856 2.169628 2.156566 0.000000 5 H 2.169637 3.058860 2.495980 1.084751 0.000000 6 H 2.156554 2.496010 3.040887 1.085553 1.752660 7 C 2.528603 2.751657 2.741217 1.508890 2.138076 8 H 2.873670 2.668361 3.185770 2.199107 3.073481 9 C 1.508898 2.138055 2.138805 2.528618 2.751774 10 H 2.199098 3.073456 2.522542 2.873679 2.668483 11 C 2.505254 2.634231 3.225476 3.542127 3.918776 12 H 3.486364 3.704932 4.127501 4.419601 4.629714 13 H 2.763486 2.445912 3.546843 3.829114 4.448539 14 C 3.542169 3.918703 3.440643 2.505225 2.634222 15 H 3.829215 4.448533 3.624673 2.763449 2.445883 16 H 4.419636 4.629619 4.250919 3.486340 3.704926 6 7 8 9 10 6 H 0.000000 7 C 2.138773 0.000000 8 H 2.522516 1.076933 0.000000 9 C 2.741128 3.863923 4.265356 0.000000 10 H 3.185641 4.265422 4.876141 1.076932 0.000000 11 C 3.440470 4.832134 5.020862 1.316163 2.072599 12 H 4.250737 5.793997 6.044116 2.091902 2.416163 13 H 3.624440 4.917180 4.870847 2.092564 3.042243 14 C 3.225393 1.316163 2.072608 4.832238 5.021060 15 H 3.546721 2.092567 3.042252 4.917391 4.871161 16 H 4.127425 2.091898 2.416170 5.794084 6.044310 11 12 13 14 15 11 C 0.000000 12 H 1.073373 0.000000 13 H 1.074656 1.824714 0.000000 14 C 5.935884 6.851819 6.128240 0.000000 15 H 6.128358 6.946012 6.495164 1.074656 0.000000 16 H 6.851790 7.807944 6.945855 1.073373 1.824714 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 0.543870 0.169625 0.527554 2 1 0 0.649341 1.246613 0.602801 3 1 0 0.209953 -0.197856 1.492896 4 6 0 -0.543871 -0.169755 -0.527435 5 1 0 -0.649406 -1.246738 -0.602639 6 1 0 -0.209908 0.197667 -1.492782 7 6 0 -1.870155 0.454200 -0.169105 8 1 0 -1.890199 1.530940 -0.165343 9 6 0 1.870211 -0.454179 0.169141 10 1 0 1.890337 -1.530916 0.165313 11 6 0 2.956200 0.219026 -0.146626 12 1 0 3.872875 -0.274452 -0.407998 13 1 0 2.974843 1.293497 -0.153721 14 6 0 -2.956244 -0.218918 0.146503 15 1 0 -2.975015 -1.293387 0.153478 16 1 0 -3.872895 0.274640 0.407808 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9034816 1.3639246 1.3467035 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0961283429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692535288 A.U. after 1 cycles Convg = 0.3777D-09 -V/T = 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.10D+01 2.74D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 9.66D-01 2.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.61D-01 1.42D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.61D-03 1.12D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.12D-05 1.43D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.05D-07 1.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.18D-09 1.92D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-10 9.93D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-11 7.52D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.52D-13 8.62D-08. Inverted reduced A of dimension 28 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.82D-02 5.01D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.54D-03 1.12D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.31D-05 7.17D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.39D-07 5.93D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.45D-10 3.87D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.42D-12 2.28D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.12D-14 1.24D-08. Inverted reduced A of dimension 292 with in-core refinement. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17277 -11.17255 -11.16817 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15787 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56536 -0.52796 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46366 -0.37255 -0.35296 Alpha virt. eigenvalues -- 0.18370 0.19660 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33426 0.34212 0.37390 0.37416 Alpha virt. eigenvalues -- 0.37827 0.39229 0.43785 0.51320 0.53019 Alpha virt. eigenvalues -- 0.60382 0.60432 0.85537 0.90361 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98692 0.99996 1.01561 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10508 1.11892 1.12369 1.12456 Alpha virt. eigenvalues -- 1.19319 1.21506 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36849 1.39495 1.39599 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46179 1.62116 1.66278 1.72141 Alpha virt. eigenvalues -- 1.76262 1.81099 1.98568 2.16366 2.22785 Alpha virt. eigenvalues -- 2.52943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462959 0.391654 0.382651 0.234592 -0.043505 -0.049130 2 H 0.391654 0.499279 -0.022573 -0.043507 0.002814 -0.001045 3 H 0.382651 -0.022573 0.500971 -0.049127 -0.001045 0.003367 4 C 0.234592 -0.043507 -0.049127 5.462963 0.391655 0.382650 5 H -0.043505 0.002814 -0.001045 0.391655 0.499270 -0.022572 6 H -0.049130 -0.001045 0.003367 0.382650 -0.022572 0.500977 7 C -0.082179 -0.000106 0.000962 0.273836 -0.049630 -0.045506 8 H -0.000139 0.001404 0.000209 -0.040145 0.002211 -0.000552 9 C 0.273838 -0.049635 -0.045500 -0.082179 -0.000105 0.000961 10 H -0.040148 0.002211 -0.000553 -0.000138 0.001403 0.000209 11 C -0.080095 0.001784 0.000951 0.000761 0.000182 0.000919 12 H 0.002628 0.000055 -0.000059 -0.000070 0.000000 -0.000010 13 H -0.001949 0.002263 0.000058 0.000056 0.000003 0.000062 14 C 0.000762 0.000182 0.000918 -0.080101 0.001784 0.000950 15 H 0.000056 0.000003 0.000062 -0.001950 0.002262 0.000058 16 H -0.000070 0.000000 -0.000010 0.002628 0.000055 -0.000059 7 8 9 10 11 12 1 C -0.082179 -0.000139 0.273838 -0.040148 -0.080095 0.002628 2 H -0.000106 0.001404 -0.049635 0.002211 0.001784 0.000055 3 H 0.000962 0.000209 -0.045500 -0.000553 0.000951 -0.000059 4 C 0.273836 -0.040145 -0.082179 -0.000138 0.000761 -0.000070 5 H -0.049630 0.002211 -0.000105 0.001403 0.000182 0.000000 6 H -0.045506 -0.000552 0.000961 0.000209 0.000919 -0.000010 7 C 5.268854 0.398239 0.004460 -0.000032 -0.000055 0.000001 8 H 0.398239 0.459295 -0.000032 0.000000 0.000002 0.000000 9 C 0.004460 -0.000032 5.268844 0.398238 0.544569 -0.051142 10 H -0.000032 0.000000 0.398238 0.459306 -0.040981 -0.002115 11 C -0.000055 0.000002 0.544569 -0.040981 5.195560 0.396010 12 H 0.000001 0.000000 -0.051142 -0.002115 0.396010 0.466149 13 H -0.000001 0.000000 -0.054802 0.002309 0.399800 -0.021667 14 C 0.544566 -0.040978 -0.000055 0.000002 0.000000 0.000000 15 H -0.054802 0.002309 -0.000001 0.000000 0.000000 0.000000 16 H -0.051143 -0.002115 0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.001949 0.000762 0.000056 -0.000070 2 H 0.002263 0.000182 0.000003 0.000000 3 H 0.000058 0.000918 0.000062 -0.000010 4 C 0.000056 -0.080101 -0.001950 0.002628 5 H 0.000003 0.001784 0.002262 0.000055 6 H 0.000062 0.000950 0.000058 -0.000059 7 C -0.000001 0.544566 -0.054802 -0.051143 8 H 0.000000 -0.040978 0.002309 -0.002115 9 C -0.054802 -0.000055 -0.000001 0.000001 10 H 0.002309 0.000002 0.000000 0.000000 11 C 0.399800 0.000000 0.000000 0.000000 12 H -0.021667 0.000000 0.000000 0.000000 13 H 0.469528 0.000000 0.000000 0.000000 14 C 0.000000 5.195562 0.399802 0.396009 15 H 0.000000 0.399802 0.469525 -0.021667 16 H 0.000000 0.396009 -0.021667 0.466153 Mulliken atomic charges: 1 1 C -0.451924 2 H 0.215218 3 H 0.228719 4 C -0.451924 5 H 0.215219 6 H 0.228720 7 C -0.207463 8 H 0.220293 9 C -0.207458 10 H 0.220288 11 C -0.419406 12 H 0.210220 13 H 0.204341 14 C -0.419403 15 H 0.204343 16 H 0.210218 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007987 4 C -0.007985 7 C 0.012830 9 C 0.012830 11 C -0.004845 14 C -0.004842 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081274 2 H -0.020739 3 H -0.018757 4 C 0.081268 5 H -0.020739 6 H -0.018759 7 C 0.024150 8 H 0.011299 9 C 0.024156 10 H 0.011292 11 C -0.143447 12 H 0.029279 13 H 0.036946 14 C -0.143443 15 H 0.036947 16 H 0.029274 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.041778 2 H 0.000000 3 H 0.000000 4 C 0.041769 5 H 0.000000 6 H 0.000000 7 C 0.035449 8 H 0.000000 9 C 0.035448 10 H 0.000000 11 C -0.077222 12 H 0.000000 13 H 0.000000 14 C -0.077222 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 910.2334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8995 YY= -36.1943 ZZ= -42.0930 XY= 0.0379 XZ= -1.6270 YZ= -0.2375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1628 YY= 2.8679 ZZ= -3.0307 XY= 0.0379 XZ= -1.6270 YZ= -0.2375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0015 YYY= 0.0002 ZZZ= 0.0002 XYY= -0.0004 XXY= -0.0004 XXZ= -0.0023 XZZ= 0.0005 YZZ= -0.0001 YYZ= -0.0004 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0880 YYYY= -93.2284 ZZZZ= -87.8297 XXXY= -3.8946 XXXZ= -36.2204 YYYX= 1.7141 YYYZ= -0.1230 ZZZX= -1.0237 ZZZY= -1.3286 XXYY= -183.1945 XXZZ= -217.8837 YYZZ= -33.4093 XXYZ= 1.2440 YYXZ= -0.6168 ZZXY= 0.2029 N-N= 2.130961283429D+02 E-N=-9.643672397761D+02 KE= 2.312828672132D+02 Exact polarizability: 85.794 10.680 54.908 -11.171 -2.518 32.644 Approx polarizability: 61.362 9.977 50.811 -9.481 -3.056 29.389 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 --- -1.8104 -0.5871 0.0001 0.0005 0.0005 2.2938 Low frequencies --- 71.5077 85.7773 116.2744 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 -- 71.5077 85.7773 116.2742 Red. masses -- 2.6557 2.7314 2.4548 Frc consts -- 0.0080 0.0118 0.0196 IR Inten -- 0.0092 0.0635 0.0000 Raman Activ -- 0.0000 0.0000 12.3536 Depolar (P) -- 0.7280 0.7499 0.7423 Depolar (U) -- 0.8426 0.8571 0.8521 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.12 0.00 0.18 -0.07 0.06 0.09 -0.10 2 1 0.06 0.03 0.09 0.11 0.18 -0.16 0.07 0.10 -0.28 3 1 0.04 0.05 0.13 -0.06 0.30 -0.04 0.18 0.25 0.01 4 6 0.04 0.03 0.12 0.00 0.18 -0.07 -0.06 -0.09 0.10 5 1 0.06 0.03 0.09 0.11 0.18 -0.16 -0.07 -0.10 0.28 6 1 0.04 0.05 0.13 -0.06 0.30 -0.04 -0.18 -0.25 -0.01 7 6 0.02 0.00 0.10 -0.06 0.00 0.04 -0.03 -0.04 0.12 8 1 0.06 0.00 0.33 -0.20 -0.01 0.13 0.06 -0.04 0.29 9 6 0.02 0.00 0.10 -0.06 0.00 0.04 0.03 0.04 -0.12 10 1 0.06 0.00 0.33 -0.20 -0.01 0.13 -0.06 0.04 -0.29 11 6 -0.05 -0.03 -0.21 0.05 -0.18 0.03 0.13 -0.02 0.10 12 1 -0.07 -0.05 -0.24 -0.01 -0.33 0.12 0.11 -0.07 0.11 13 1 -0.10 -0.03 -0.45 0.20 -0.18 -0.06 0.24 -0.02 0.27 14 6 -0.05 -0.03 -0.21 0.05 -0.18 0.03 -0.13 0.02 -0.10 15 1 -0.10 -0.03 -0.45 0.20 -0.18 -0.06 -0.24 0.02 -0.27 16 1 -0.07 -0.05 -0.24 -0.01 -0.33 0.12 -0.11 0.07 -0.11 4 5 6 A A A Frequencies -- 248.8991 376.4990 444.6870 Red. masses -- 1.7814 2.5304 1.9623 Frc consts -- 0.0650 0.2113 0.2286 IR Inten -- 0.4342 0.0000 0.0000 Raman Activ -- 0.0000 11.2663 6.8867 Depolar (P) -- 0.7138 0.4791 0.5544 Depolar (U) -- 0.8330 0.6478 0.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.14 0.06 -0.08 0.00 0.07 -0.03 -0.08 2 1 0.04 0.03 0.20 0.04 -0.09 0.17 0.23 -0.04 -0.24 3 1 0.10 -0.05 0.13 0.10 -0.22 -0.04 0.09 0.18 0.01 4 6 0.03 0.04 0.14 -0.06 0.08 0.00 -0.07 0.03 0.08 5 1 0.04 0.03 0.20 -0.04 0.09 -0.17 -0.23 0.04 0.24 6 1 0.10 -0.05 0.13 -0.10 0.22 0.04 -0.09 -0.18 -0.01 7 6 -0.04 0.02 -0.10 -0.17 0.00 -0.04 -0.03 0.15 0.02 8 1 -0.17 0.01 -0.41 -0.29 0.00 -0.28 -0.14 0.14 -0.10 9 6 -0.04 0.02 -0.10 0.17 0.00 0.04 0.03 -0.15 -0.02 10 1 -0.17 0.01 -0.41 0.29 0.00 0.28 0.14 -0.14 0.10 11 6 0.01 -0.04 -0.03 0.16 0.00 -0.02 -0.07 0.05 0.04 12 1 -0.09 -0.10 -0.27 0.21 -0.02 0.17 0.09 0.29 0.15 13 1 0.16 -0.04 0.27 0.12 0.00 -0.28 -0.37 0.05 -0.02 14 6 0.01 -0.04 -0.03 -0.16 0.00 0.02 0.07 -0.05 -0.04 15 1 0.16 -0.04 0.27 -0.12 0.00 0.28 0.37 -0.06 0.02 16 1 -0.09 -0.10 -0.27 -0.21 0.02 -0.17 -0.09 -0.29 -0.15 7 8 9 A A A Frequencies -- 505.5239 682.2853 744.7859 Red. masses -- 1.9490 1.5748 1.4536 Frc consts -- 0.2935 0.4319 0.4751 IR Inten -- 2.7361 0.0000 32.9211 Raman Activ -- 0.0000 23.8510 0.0000 Depolar (P) -- 0.2748 0.5537 0.5646 Depolar (U) -- 0.4311 0.7127 0.7217 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 -0.01 0.03 0.02 0.06 0.03 0.03 0.05 2 1 0.29 0.06 -0.20 0.10 0.02 -0.10 0.07 0.01 0.21 3 1 0.05 0.28 0.06 -0.09 0.18 0.08 0.16 -0.14 0.03 4 6 0.10 0.06 -0.01 -0.03 -0.02 -0.06 0.03 0.03 0.05 5 1 0.29 0.06 -0.20 -0.10 -0.02 0.10 0.07 0.01 0.21 6 1 0.05 0.28 0.06 0.09 -0.18 -0.08 0.16 -0.14 0.03 7 6 0.00 -0.13 0.00 -0.09 0.04 -0.10 -0.04 -0.02 -0.12 8 1 -0.02 -0.13 -0.10 -0.03 0.04 0.21 0.01 -0.01 0.18 9 6 0.00 -0.13 0.00 0.09 -0.04 0.10 -0.04 -0.02 -0.12 10 1 -0.02 -0.13 -0.10 0.03 -0.04 -0.21 0.01 -0.01 0.18 11 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 12 1 -0.02 0.26 -0.10 -0.07 0.08 -0.50 0.14 0.04 0.48 13 1 -0.32 0.03 0.18 0.05 0.01 0.31 -0.15 -0.01 -0.27 14 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 15 1 -0.32 0.03 0.18 -0.05 -0.01 -0.31 -0.15 -0.01 -0.27 16 1 -0.01 0.26 -0.10 0.07 -0.08 0.50 0.14 0.04 0.48 10 11 12 A A A Frequencies -- 854.5082 975.4396 1027.8732 Red. masses -- 1.2447 2.9019 1.7803 Frc consts -- 0.5355 1.6268 1.1082 IR Inten -- 5.0343 0.3722 0.0000 Raman Activ -- 0.0000 0.0000 9.6931 Depolar (P) -- 0.4869 0.6028 0.2246 Depolar (U) -- 0.6549 0.7522 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 0.06 -0.11 -0.08 2 1 0.04 0.01 0.45 0.13 -0.09 -0.13 0.22 -0.12 -0.16 3 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 0.08 0.04 -0.02 4 6 0.05 0.05 -0.06 0.19 -0.10 -0.05 -0.06 0.11 0.08 5 1 0.04 0.01 0.45 0.13 -0.09 -0.13 -0.22 0.12 0.16 6 1 -0.15 -0.38 -0.28 0.25 -0.06 -0.02 -0.08 -0.04 0.02 7 6 0.00 -0.01 0.04 -0.10 0.11 0.03 0.03 -0.05 -0.05 8 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 -0.18 -0.06 0.03 9 6 0.00 -0.01 0.04 -0.10 0.11 0.03 -0.03 0.05 0.05 10 1 -0.08 -0.01 0.00 -0.04 0.12 0.01 0.18 0.06 -0.03 11 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 -0.06 0.04 0.03 12 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 -0.30 -0.34 -0.10 13 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 0.34 0.03 -0.05 14 6 -0.02 -0.01 0.00 -0.11 0.02 0.03 0.06 -0.04 -0.03 15 1 -0.09 -0.01 0.07 0.25 0.01 -0.05 -0.34 -0.03 0.05 16 1 -0.03 0.05 -0.12 -0.31 -0.36 0.07 0.30 0.34 0.10 13 14 15 A A A Frequencies -- 1050.3840 1095.1368 1112.1346 Red. masses -- 2.8386 1.6675 1.2407 Frc consts -- 1.8453 1.1783 0.9041 IR Inten -- 0.0000 0.0000 153.0072 Raman Activ -- 14.2995 9.5115 0.0000 Depolar (P) -- 0.5897 0.2235 0.4089 Depolar (U) -- 0.7419 0.3653 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 0.08 0.09 0.01 -0.01 0.16 0.00 0.00 0.00 2 1 0.15 0.07 0.31 0.21 -0.01 -0.12 -0.02 0.00 0.00 3 1 0.41 -0.19 0.05 -0.12 0.26 0.21 0.00 -0.01 -0.01 4 6 -0.25 -0.08 -0.09 -0.01 0.01 -0.16 0.00 0.00 0.00 5 1 -0.15 -0.07 -0.31 -0.21 0.01 0.12 -0.02 0.00 0.00 6 1 -0.41 0.19 -0.05 0.12 -0.26 -0.21 0.00 -0.01 -0.01 7 6 0.04 -0.04 -0.02 0.01 0.01 0.04 0.00 0.00 0.01 8 1 0.21 -0.05 -0.11 -0.16 0.01 0.08 0.05 0.00 0.22 9 6 -0.04 0.04 0.02 -0.01 -0.01 -0.04 0.00 0.00 0.01 10 1 -0.21 0.05 0.11 0.16 -0.01 -0.08 0.05 0.00 0.22 11 6 -0.05 -0.02 0.02 -0.02 0.03 -0.05 -0.03 0.00 -0.10 12 1 -0.06 0.00 -0.01 0.04 -0.12 0.44 0.10 0.01 0.31 13 1 -0.12 -0.02 0.03 0.20 0.02 0.06 0.15 0.00 0.56 14 6 0.05 0.02 -0.02 0.02 -0.03 0.05 -0.03 0.00 -0.10 15 1 0.12 0.02 -0.03 -0.20 -0.02 -0.06 0.15 0.00 0.56 16 1 0.06 0.00 0.01 -0.04 0.12 -0.44 0.10 0.01 0.31 16 17 18 A A A Frequencies -- 1113.7043 1160.2144 1175.0320 Red. masses -- 1.2591 1.1755 1.3869 Frc consts -- 0.9202 0.9323 1.1282 IR Inten -- 0.0000 1.9307 0.0000 Raman Activ -- 4.6133 0.0000 18.2167 Depolar (P) -- 0.5580 0.3142 0.6273 Depolar (U) -- 0.7163 0.4782 0.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.02 0.01 0.01 -0.01 0.00 0.05 2 1 -0.07 0.00 0.02 0.16 -0.01 0.06 0.02 0.01 -0.05 3 1 0.04 -0.09 -0.07 -0.19 0.05 -0.04 -0.02 0.06 0.07 4 6 0.00 0.00 0.05 -0.02 0.01 0.01 0.01 0.00 -0.05 5 1 0.07 0.00 -0.02 0.16 -0.01 0.06 -0.02 -0.01 0.05 6 1 -0.04 0.09 0.07 -0.19 0.05 -0.04 0.02 -0.06 -0.07 7 6 0.00 -0.01 -0.02 0.03 -0.03 0.05 0.03 0.01 0.10 8 1 -0.02 -0.01 -0.28 0.07 -0.03 -0.48 -0.20 0.01 -0.54 9 6 0.00 0.01 0.02 0.03 -0.03 0.05 -0.03 -0.01 -0.10 10 1 0.02 0.01 0.28 0.07 -0.03 -0.48 0.20 -0.01 0.54 11 6 -0.03 -0.01 -0.09 -0.03 0.03 -0.04 0.02 0.00 0.05 12 1 0.07 0.03 0.18 0.00 -0.13 0.35 -0.10 -0.01 -0.34 13 1 0.12 -0.01 0.58 0.15 0.02 -0.15 0.05 0.00 0.08 14 6 0.03 0.01 0.09 -0.03 0.03 -0.04 -0.02 0.00 -0.05 15 1 -0.12 0.01 -0.58 0.15 0.02 -0.15 -0.05 0.00 -0.08 16 1 -0.07 -0.03 -0.18 0.00 -0.13 0.35 0.10 0.01 0.34 19 20 21 A A A Frequencies -- 1177.2437 1305.5458 1377.4341 Red. masses -- 1.2544 1.9288 1.3245 Frc consts -- 1.0243 1.9369 1.4806 IR Inten -- 9.6508 0.0000 1.7977 Raman Activ -- 0.0000 4.8434 0.0000 Depolar (P) -- 0.3918 0.7367 0.7379 Depolar (U) -- 0.5630 0.8484 0.8492 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.01 0.14 -0.02 -0.02 0.06 -0.03 2 1 -0.24 0.01 -0.10 -0.16 0.13 0.27 -0.40 0.09 0.02 3 1 0.16 -0.02 0.03 -0.02 -0.16 -0.13 0.48 -0.12 0.08 4 6 0.03 -0.02 -0.01 0.01 -0.14 0.02 -0.02 0.06 -0.03 5 1 -0.24 0.01 -0.10 0.16 -0.13 -0.27 -0.40 0.09 0.02 6 1 0.16 -0.02 0.03 0.02 0.16 0.13 0.48 -0.12 0.08 7 6 -0.01 0.05 0.06 -0.06 0.11 0.02 0.05 -0.06 0.02 8 1 -0.38 0.04 -0.25 -0.30 0.11 0.08 0.08 -0.06 -0.08 9 6 -0.01 0.05 0.06 0.06 -0.11 -0.02 0.05 -0.06 0.02 10 1 -0.38 0.04 -0.25 0.30 -0.11 -0.08 0.08 -0.06 -0.08 11 6 0.02 -0.05 -0.03 -0.06 0.05 0.02 -0.04 0.02 0.01 12 1 0.20 0.20 0.15 -0.21 -0.26 0.05 -0.13 -0.15 0.02 13 1 -0.28 -0.03 -0.01 0.27 0.04 -0.07 0.10 0.01 -0.01 14 6 0.02 -0.05 -0.03 0.06 -0.05 -0.02 -0.04 0.02 0.01 15 1 -0.28 -0.03 -0.01 -0.27 -0.04 0.07 0.10 0.01 -0.01 16 1 0.20 0.20 0.15 0.21 0.26 -0.05 -0.13 -0.15 0.02 22 23 24 A A A Frequencies -- 1429.7448 1443.4689 1469.5706 Red. masses -- 1.2820 1.1097 1.2537 Frc consts -- 1.5441 1.3623 1.5953 IR Inten -- 0.3802 0.0000 1.1957 Raman Activ -- 0.0000 75.1946 0.0000 Depolar (P) -- 0.6830 0.5867 0.2264 Depolar (U) -- 0.8117 0.7396 0.3693 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.05 0.02 0.02 -0.03 0.02 0.01 0.01 2 1 0.47 -0.07 0.14 0.37 -0.02 0.17 -0.17 0.04 -0.03 3 1 0.42 -0.03 0.12 -0.43 -0.01 -0.20 -0.09 0.02 -0.03 4 6 -0.08 -0.01 -0.05 -0.02 -0.02 0.03 0.02 0.01 0.01 5 1 0.47 -0.07 0.14 -0.37 0.02 -0.17 -0.17 0.04 -0.02 6 1 0.42 -0.03 0.12 0.43 0.01 0.20 -0.09 0.02 -0.03 7 6 -0.02 0.04 0.04 0.02 0.01 0.01 0.00 0.06 -0.01 8 1 0.14 0.04 -0.07 0.26 0.02 -0.10 0.56 0.08 -0.15 9 6 -0.02 0.04 0.04 -0.02 -0.01 -0.01 0.00 0.06 -0.01 10 1 0.14 0.04 -0.07 -0.26 -0.02 0.10 0.56 0.08 -0.15 11 6 0.01 -0.03 -0.01 0.03 0.03 -0.01 -0.03 -0.08 0.01 12 1 0.05 0.08 -0.05 0.05 0.06 -0.01 -0.01 -0.03 0.01 13 1 -0.07 -0.02 0.05 0.14 0.04 -0.04 -0.30 -0.08 0.08 14 6 0.01 -0.03 -0.01 -0.03 -0.03 0.01 -0.03 -0.08 0.01 15 1 -0.07 -0.02 0.05 -0.14 -0.04 0.04 -0.30 -0.08 0.08 16 1 0.05 0.08 -0.05 -0.05 -0.06 0.01 -0.01 -0.03 0.01 25 26 27 A A A Frequencies -- 1471.1739 1497.6572 1613.7845 Red. masses -- 1.2664 1.3062 1.1759 Frc consts -- 1.6150 1.7261 1.8044 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 13.3045 9.9126 42.4681 Depolar (P) -- 0.2647 0.5647 0.4637 Depolar (U) -- 0.4186 0.7218 0.6336 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.11 -0.03 0.02 0.02 0.01 0.01 2 1 0.18 0.01 0.11 -0.48 0.04 -0.23 -0.06 0.02 -0.14 3 1 -0.24 -0.01 -0.12 -0.41 0.00 -0.16 0.05 -0.14 -0.04 4 6 -0.02 -0.03 0.02 -0.11 0.03 -0.02 -0.02 -0.01 -0.01 5 1 -0.18 -0.01 -0.11 0.48 -0.04 0.23 0.06 -0.02 0.14 6 1 0.24 0.01 0.12 0.41 0.00 0.16 -0.05 0.14 0.04 7 6 0.02 -0.07 0.00 -0.01 0.00 0.02 0.08 0.02 -0.02 8 1 -0.52 -0.08 0.14 0.04 0.00 0.00 -0.18 0.02 0.06 9 6 -0.02 0.07 0.00 0.01 0.00 -0.02 -0.08 -0.02 0.02 10 1 0.52 0.08 -0.14 -0.04 0.00 0.00 0.18 -0.02 -0.06 11 6 -0.01 -0.07 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 12 1 0.03 0.03 -0.01 -0.03 -0.06 0.03 0.22 0.42 -0.07 13 1 -0.26 -0.07 0.07 -0.05 0.00 -0.02 0.40 -0.01 -0.12 14 6 0.01 0.07 0.00 0.01 0.00 0.00 0.01 0.02 0.00 15 1 0.26 0.07 -0.07 0.05 0.00 0.02 -0.40 0.01 0.12 16 1 -0.03 -0.03 0.01 0.03 0.06 -0.03 -0.22 -0.42 0.07 28 29 30 A A A Frequencies -- 1617.2235 1647.0721 1656.2081 Red. masses -- 1.1808 1.0889 1.0989 Frc consts -- 1.8195 1.7404 1.7759 IR Inten -- 2.6992 0.0000 12.6745 Raman Activ -- 0.0000 22.3453 0.0000 Depolar (P) -- 0.4720 0.7448 0.7499 Depolar (U) -- 0.6413 0.8537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 0.03 0.04 0.02 -0.04 -0.05 2 1 0.08 -0.02 0.09 0.21 0.03 -0.44 -0.17 -0.04 0.46 3 1 -0.03 0.10 0.04 0.02 -0.46 -0.15 -0.01 0.47 0.15 4 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.04 0.02 -0.04 -0.05 5 1 0.08 -0.02 0.09 -0.21 -0.03 0.44 -0.17 -0.04 0.46 6 1 -0.03 0.10 0.04 -0.02 0.46 0.15 -0.01 0.47 0.15 7 6 0.08 0.02 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 1 -0.20 0.02 0.06 0.04 0.00 0.00 0.02 0.00 0.01 9 6 0.08 0.02 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 10 1 -0.20 0.02 0.06 -0.04 0.00 0.00 0.02 0.00 0.01 11 6 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 1 -0.22 -0.43 0.06 -0.05 -0.10 0.02 0.03 0.07 -0.01 13 1 -0.41 0.02 0.12 -0.10 0.01 0.02 0.07 0.00 -0.01 14 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 0.12 0.10 -0.01 -0.02 0.07 0.00 -0.01 16 1 -0.22 -0.43 0.06 0.05 0.10 -0.02 0.03 0.07 -0.01 31 32 33 A A A Frequencies -- 1855.5230 1858.0370 3198.8578 Red. masses -- 3.9998 4.0472 1.0574 Frc consts -- 8.1137 8.2321 6.3748 IR Inten -- 0.0000 16.8636 0.0000 Raman Activ -- 55.9145 0.0000 141.8856 Depolar (P) -- 0.1643 0.1771 0.1443 Depolar (U) -- 0.2822 0.3010 0.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.01 -0.04 -0.01 0.01 0.01 -0.02 -0.04 2 1 -0.10 0.01 0.02 0.12 -0.02 0.00 0.04 0.42 0.01 3 1 0.11 -0.04 0.01 -0.08 0.04 0.01 -0.18 -0.20 0.50 4 6 -0.03 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.02 0.04 5 1 0.10 -0.01 -0.02 0.12 -0.02 0.00 -0.04 -0.42 -0.01 6 1 -0.11 0.04 -0.01 -0.08 0.04 0.01 0.18 0.20 -0.50 7 6 0.24 0.10 -0.07 0.24 0.10 -0.07 0.00 0.00 0.00 8 1 -0.24 0.13 0.07 -0.25 0.13 0.07 0.00 -0.01 0.00 9 6 -0.24 -0.10 0.07 0.24 0.10 -0.07 0.00 0.00 0.00 10 1 0.24 -0.13 -0.07 -0.25 0.13 0.07 0.00 0.01 0.00 11 6 0.21 0.12 -0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 12 1 0.02 -0.34 -0.01 -0.02 0.33 0.01 0.00 0.00 0.00 13 1 -0.32 0.17 0.09 0.32 -0.17 -0.09 0.00 -0.01 0.00 14 6 -0.21 -0.12 0.06 -0.21 -0.12 0.06 0.00 0.00 0.00 15 1 0.32 -0.17 -0.09 0.32 -0.17 -0.09 0.00 0.01 0.00 16 1 -0.02 0.34 0.01 -0.02 0.34 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3206.1636 3229.0564 3253.2725 Red. masses -- 1.0580 1.1026 1.1048 Frc consts -- 6.4076 6.7737 6.8892 IR Inten -- 48.2031 0.0000 24.0590 Raman Activ -- 0.0001 111.1958 0.0000 Depolar (P) -- 0.1676 0.7444 0.6874 Depolar (U) -- 0.2870 0.8535 0.8148 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 -0.01 -0.06 0.03 -0.02 -0.06 0.03 2 1 0.05 0.46 0.02 0.05 0.56 0.04 0.05 0.52 0.04 3 1 -0.17 -0.19 0.47 0.13 0.13 -0.37 0.14 0.15 -0.40 4 6 0.01 -0.02 -0.04 0.01 0.06 -0.03 -0.02 -0.06 0.03 5 1 0.05 0.46 0.02 -0.05 -0.56 -0.04 0.05 0.52 0.04 6 1 -0.17 -0.19 0.47 -0.13 -0.13 0.37 0.14 0.15 -0.40 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.14 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 16 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.01 0.01 37 38 39 A A A Frequencies -- 3302.9398 3304.1872 3315.8591 Red. masses -- 1.0705 1.0694 1.0847 Frc consts -- 6.8811 6.8789 7.0269 IR Inten -- 0.0001 41.4677 12.1887 Raman Activ -- 48.8745 0.0001 0.0694 Depolar (P) -- 0.6391 0.4510 0.1504 Depolar (U) -- 0.7798 0.6216 0.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 2 1 0.00 -0.05 0.00 0.01 0.11 0.01 0.01 0.05 0.00 3 1 -0.01 -0.01 0.03 0.02 0.02 -0.06 0.02 0.01 -0.04 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.05 0.00 0.01 0.11 0.01 0.01 0.05 0.00 6 1 0.01 0.01 -0.03 0.02 0.02 -0.06 0.02 0.01 -0.04 7 6 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 8 1 -0.01 0.54 0.00 -0.01 0.50 0.00 -0.01 0.46 0.00 9 6 0.00 0.04 0.00 0.00 -0.04 0.00 -0.01 -0.04 0.00 10 1 0.01 -0.54 0.00 -0.01 0.50 0.00 -0.01 0.44 0.00 11 6 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.03 -0.01 12 1 -0.29 0.16 0.08 0.31 -0.17 -0.09 -0.22 0.13 0.06 13 1 0.00 -0.29 0.00 0.00 0.31 0.00 0.00 -0.46 0.00 14 6 -0.03 -0.01 0.01 -0.03 -0.01 0.01 0.03 0.03 -0.01 15 1 0.00 0.29 0.00 0.00 0.31 0.00 0.00 -0.47 0.00 16 1 0.29 -0.17 -0.08 0.31 -0.17 -0.09 -0.23 0.13 0.07 40 41 42 A A A Frequencies -- 3315.8656 3385.4402 3385.4905 Red. masses -- 1.0834 1.1139 1.1139 Frc consts -- 7.0186 7.5219 7.5221 IR Inten -- 0.0034 0.0134 45.2765 Raman Activ -- 253.3954 153.6738 0.0454 Depolar (P) -- 0.1524 0.5930 0.5945 Depolar (U) -- 0.2646 0.7445 0.7457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 1 -0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 1 0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 7 6 -0.01 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 1 -0.01 0.42 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 9 6 0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.01 -0.44 0.00 0.00 0.12 0.00 0.00 -0.12 0.00 11 6 -0.03 -0.03 0.01 0.04 -0.06 -0.01 -0.04 0.05 0.01 12 1 0.24 -0.14 -0.07 -0.48 0.25 0.14 0.46 -0.24 -0.13 13 1 0.00 0.49 0.00 0.02 0.43 0.00 -0.01 -0.42 0.00 14 6 0.03 0.03 -0.01 -0.04 0.05 0.01 -0.04 0.06 0.01 15 1 0.00 -0.47 0.00 -0.01 -0.42 0.00 -0.02 -0.43 0.00 16 1 -0.24 0.13 0.07 0.46 -0.24 -0.13 0.48 -0.25 -0.14 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 113.480891323.197191340.11770 X 0.99998 0.00414 -0.00570 Y -0.00386 0.99888 0.04717 Z 0.00589 -0.04714 0.99887 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.76325 0.06546 0.06463 Rotational constants (GHZ): 15.90348 1.36392 1.34670 Zero-point vibrational energy 401691.0 (Joules/Mol) 96.00645 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.88 123.41 167.29 358.11 541.70 (Kelvin) 639.80 727.34 981.66 1071.58 1229.45 1403.44 1478.88 1511.27 1575.66 1600.11 1602.37 1669.29 1690.61 1693.79 1878.39 1981.82 2057.08 2076.83 2114.38 2116.69 2154.79 2321.87 2326.82 2369.77 2382.91 2669.68 2673.30 4602.44 4612.95 4645.89 4680.73 4752.19 4753.98 4770.78 4770.79 4870.89 4870.96 Zero-point correction= 0.152996 (Hartree/Particle) Thermal correction to Energy= 0.159969 Thermal correction to Enthalpy= 0.160913 Thermal correction to Gibbs Free Energy= 0.121625 Sum of electronic and zero-point Energies= -231.539539 Sum of electronic and thermal Energies= -231.532566 Sum of electronic and thermal Enthalpies= -231.531622 Sum of electronic and thermal Free Energies= -231.570910 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 100.382 23.385 82.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.801 Vibrational 98.605 17.423 16.760 Vibration 1 0.598 1.968 4.111 Vibration 2 0.601 1.959 3.754 Vibration 3 0.608 1.936 3.161 Vibration 4 0.662 1.765 1.738 Vibration 5 0.747 1.520 1.053 Vibration 6 0.804 1.373 0.812 Vibration 7 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.113909D-55 -55.943440 -128.814532 Total V=0 0.268961D+15 14.429689 33.225587 Vib (Bot) 0.242701D-68 -68.614929 -157.991713 Vib (Bot) 1 0.288361D+01 0.459936 1.059043 Vib (Bot) 2 0.239869D+01 0.379974 0.874921 Vib (Bot) 3 0.175904D+01 0.245276 0.564769 Vib (Bot) 4 0.784548D+00 -0.105380 -0.242647 Vib (Bot) 5 0.481401D+00 -0.317493 -0.731055 Vib (Bot) 6 0.387294D+00 -0.411959 -0.948572 Vib (Bot) 7 0.323517D+00 -0.490103 -1.128503 Vib (V=0) 0.573060D+02 1.758200 4.048406 Vib (V=0) 1 0.342664D+01 0.534868 1.231579 Vib (V=0) 2 0.295024D+01 0.469858 1.081888 Vib (V=0) 3 0.232872D+01 0.367118 0.845320 Vib (V=0) 4 0.143033D+01 0.155437 0.357906 Vib (V=0) 5 0.119408D+01 0.077033 0.177376 Vib (V=0) 6 0.113245D+01 0.054020 0.124386 Vib (V=0) 7 0.109554D+01 0.039627 0.091244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.160580D+06 5.205692 11.986548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000161 0.000027517 0.000001992 2 1 0.000006049 -0.000002788 0.000005360 3 1 0.000000295 0.000001297 0.000000545 4 6 -0.000004747 -0.000020445 0.000007727 5 1 -0.000004286 0.000000576 -0.000005499 6 1 -0.000002761 0.000000517 -0.000001468 7 6 0.000015242 -0.000006427 -0.000027038 8 1 0.000002292 0.000002685 0.000000057 9 6 -0.000021913 -0.000003734 0.000015003 10 1 0.000005114 0.000003641 -0.000001080 11 6 0.000033410 0.000001600 -0.000013300 12 1 -0.000009014 -0.000000675 0.000002192 13 1 -0.000007379 -0.000002494 -0.000003227 14 6 -0.000032566 -0.000006765 0.000017718 15 1 0.000012686 0.000006617 0.000004075 16 1 0.000007739 -0.000001121 -0.000003056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033410 RMS 0.000011491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025651 RMS 0.000006270 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 --- 0.00208 0.00215 0.00312 0.02431 0.02440 Eigenvalues --- 0.03691 0.03715 0.04582 0.05120 0.05214 Eigenvalues --- 0.05224 0.05267 0.05357 0.08891 0.09236 Eigenvalues --- 0.12186 0.12766 0.12842 0.13669 0.14035 Eigenvalues --- 0.15070 0.15758 0.16512 0.18825 0.20197 Eigenvalues --- 0.20307 0.24614 0.28993 0.32235 0.33774 Eigenvalues --- 0.36415 0.36689 0.37400 0.37621 0.38872 Eigenvalues --- 0.38891 0.39513 0.39524 0.39954 0.39962 Eigenvalues --- 0.74212 0.74250 Angle between quadratic step and forces= 52.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012171 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04989 0.00001 0.00000 0.00001 0.00001 2.04990 R2 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R3 2.93447 0.00003 0.00000 0.00009 0.00009 2.93457 R4 2.85140 0.00000 0.00000 -0.00002 -0.00002 2.85138 R5 2.04988 0.00001 0.00000 0.00002 0.00002 2.04990 R6 2.05140 0.00000 0.00000 0.00001 0.00001 2.05140 R7 2.85139 0.00000 0.00000 -0.00001 -0.00001 2.85138 R8 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R9 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R10 2.03511 0.00000 0.00000 0.00001 0.00001 2.03511 R11 2.48719 -0.00002 0.00000 -0.00003 -0.00003 2.48716 R12 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 R13 2.03081 0.00000 0.00000 0.00000 0.00000 2.03080 R14 2.03080 0.00000 0.00000 0.00000 0.00000 2.03080 R15 2.02838 0.00000 0.00000 0.00001 0.00001 2.02839 A1 1.88002 0.00000 0.00000 -0.00003 -0.00003 1.87999 A2 1.90946 0.00000 0.00000 0.00000 0.00000 1.90946 A3 1.91927 0.00000 0.00000 0.00007 0.00007 1.91934 A4 1.89094 0.00000 0.00000 -0.00003 -0.00003 1.89091 A5 1.91948 0.00000 0.00000 -0.00004 -0.00004 1.91944 A6 1.94335 0.00000 0.00000 0.00002 0.00002 1.94337 A7 1.90947 0.00000 0.00000 -0.00001 -0.00001 1.90946 A8 1.89092 0.00000 0.00000 -0.00001 -0.00001 1.89091 A9 1.94334 0.00001 0.00000 0.00003 0.00003 1.94337 A10 1.88002 0.00000 0.00000 -0.00003 -0.00003 1.87999 A11 1.91932 0.00000 0.00000 0.00003 0.00003 1.91934 A12 1.91945 0.00000 0.00000 -0.00001 -0.00001 1.91944 A13 2.01599 -0.00001 0.00000 -0.00005 -0.00005 2.01594 A14 2.17826 0.00002 0.00000 0.00008 0.00008 2.17834 A15 2.08879 -0.00001 0.00000 -0.00003 -0.00003 2.08876 A16 2.01597 0.00000 0.00000 -0.00003 -0.00003 2.01594 A17 2.17830 0.00001 0.00000 0.00005 0.00005 2.17834 A18 2.08878 0.00000 0.00000 -0.00001 -0.00001 2.08876 A19 2.12695 0.00000 0.00000 0.00003 0.00003 2.12699 A20 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A21 2.03001 0.00000 0.00000 -0.00004 -0.00004 2.02997 A22 2.12622 0.00000 0.00000 0.00000 0.00000 2.12622 A23 2.12695 0.00001 0.00000 0.00004 0.00004 2.12699 A24 2.03001 0.00000 0.00000 -0.00004 -0.00004 2.02997 D1 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D2 1.09659 0.00000 0.00000 -0.00002 -0.00002 1.09657 D3 -1.01637 0.00000 0.00000 -0.00003 -0.00003 -1.01639 D4 -1.09645 0.00000 0.00000 -0.00012 -0.00012 -1.09657 D5 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 D6 1.02871 0.00000 0.00000 -0.00007 -0.00007 1.02863 D7 1.01657 0.00000 0.00000 -0.00018 -0.00018 1.01639 D8 -1.02851 0.00000 0.00000 -0.00013 -0.00013 -1.02863 D9 -3.14146 0.00000 0.00000 -0.00013 -0.00013 -3.14159 D10 3.04160 0.00000 0.00000 -0.00012 -0.00012 3.04148 D11 -0.11832 0.00000 0.00000 0.00009 0.00009 -0.11823 D12 0.97403 0.00000 0.00000 -0.00010 -0.00010 0.97393 D13 -2.18588 0.00000 0.00000 0.00011 0.00011 -2.18577 D14 -1.12220 0.00000 0.00000 -0.00006 -0.00006 -1.12225 D15 2.00107 0.00000 0.00000 0.00016 0.00016 2.00123 D16 1.12218 0.00000 0.00000 0.00008 0.00008 1.12225 D17 -2.00125 0.00000 0.00000 0.00003 0.00003 -2.00123 D18 -3.04158 0.00000 0.00000 0.00010 0.00010 -3.04148 D19 0.11817 0.00000 0.00000 0.00005 0.00005 0.11823 D20 -0.97401 0.00000 0.00000 0.00008 0.00008 -0.97393 D21 2.18575 0.00000 0.00000 0.00003 0.00003 2.18577 D22 -0.01939 0.00001 0.00000 0.00030 0.00030 -0.01909 D23 3.12594 0.00000 0.00000 -0.00004 -0.00004 3.12590 D24 3.14107 0.00001 0.00000 0.00025 0.00025 3.14132 D25 0.00322 0.00000 0.00000 -0.00009 -0.00009 0.00313 D26 -3.12592 0.00000 0.00000 0.00002 0.00002 -3.12590 D27 0.01935 -0.00001 0.00000 -0.00026 -0.00026 0.01909 D28 -0.00336 0.00001 0.00000 0.00024 0.00024 -0.00313 D29 -3.14128 0.00000 0.00000 -0.00004 -0.00004 -3.14132 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.141489D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5529 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5089 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0848 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0769 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3162 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3162 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0747 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.7171 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4038 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.9663 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.3428 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9783 -DE/DX = 0.0 ! ! A6 A(4,1,9) 111.346 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.4046 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3419 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.3455 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.7173 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.9687 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9764 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.5078 -DE/DX = 0.0 ! ! A14 A(4,7,14) 124.8054 -DE/DX = 0.0 ! ! A15 A(8,7,14) 119.6788 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5065 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.8073 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.678 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8655 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.8232 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.311 -DE/DX = 0.0 ! ! A22 A(7,14,15) 121.8236 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.8651 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.311 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9957 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.8301 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -58.2334 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -62.8217 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9959 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.9406 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 58.2451 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.9291 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) -179.9926 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.2707 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.7792 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.808 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -125.2419 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.2973 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.6528 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 64.2959 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) -114.6633 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -174.2699 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 6.7709 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -55.8067 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) 125.2341 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -1.1109 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.1032 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) 179.9703 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.1844 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) -179.102 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) 1.1089 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) -0.1926 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -179.9818 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-7-36-1\Freq\RHF\3-21G\C6H10\SCAN-USER-1\13-Dec-2010\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq\\Anti2 Op t+Freq\\0,1\C,0.,0.,0.\H,0.,0.,1.08475315\H,1.0340669478,0.,-0.3303525 979\C,-0.6778300693,-1.298368364,-0.5158943991\H,-0.6777695308,-1.2984 172401,-1.6006457563\H,-1.7119129715,-1.298319348,-0.1855962519\C,0.02 78777973,-2.5284493181,-0.0005045095\H,-0.003799839,-2.6682984569,1.06 68397136\C,-0.7058095912,1.2300943576,-0.5152401851\H,-0.6742190779,1. 3700023008,-1.5825780328\C,-1.3502489578,2.0969103815,0.2368327957\H,- 1.8487310567,2.9502142122,-0.1821147902\H,-1.403505978,1.9910236356,1. 3049327571\C,0.6721910694,-3.3954158193,-0.7525118647\H,0.7253706863,- 3.2896854192,-1.8206306071\H,1.1705990795,-4.2487250377,-0.3334871632\ 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