Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/67443/Gau-17346.inp -scrdir=/home/scan-user-1/run/67443/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 17347. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 3-Dec-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3055769.cx1b/rwf --------------------------------------- # freq b3lyp/6-31g(d) 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=6,7=1,11=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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0. 0.98375 1.21851 C 0.62134 1.31595 0. C 0. 0.98375 -1.21851 C 0. -0.98375 1.21851 C -0.62134 -1.31595 0. C 0. -0.98375 -1.21851 H 0.52358 1.21816 2.14524 H 1.70546 1.43353 0. H -1.70546 -1.43353 0. H 1.0756 -1.13045 -1.29961 H -0.52358 -1.21816 -2.14524 H -1.0756 1.13045 1.29961 H 0.52358 1.21816 -2.14524 H -1.0756 1.13045 -1.29961 H 1.0756 -1.13045 1.29961 H -0.52358 -1.21816 2.14524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 0.983747 1.218512 2 6 0 0.621337 1.315952 0.000000 3 6 0 0.000000 0.983747 -1.218512 4 6 0 0.000000 -0.983747 1.218512 5 6 0 -0.621337 -1.315952 0.000000 6 6 0 0.000000 -0.983747 -1.218512 7 1 0 0.523576 1.218163 2.145236 8 1 0 1.705462 1.433527 0.000000 9 1 0 -1.705462 -1.433527 0.000000 10 1 0 1.075598 -1.130453 -1.299610 11 1 0 -0.523576 -1.218163 -2.145236 12 1 0 -1.075598 1.130453 1.299610 13 1 0 0.523576 1.218163 -2.145236 14 1 0 -1.075598 1.130453 -1.299610 15 1 0 1.075598 -1.130453 1.299610 16 1 0 -0.523576 -1.218163 2.145236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407548 0.000000 3 C 2.437024 1.407548 0.000000 4 C 1.967494 2.675714 3.132111 0.000000 5 C 2.675714 2.910525 2.675714 1.407548 0.000000 6 C 3.132111 2.675714 1.967494 2.437024 1.407548 7 H 1.089908 2.149688 3.412313 2.445681 3.512065 8 H 2.143752 1.090482 2.143752 3.199466 3.601892 9 H 3.199466 3.601892 3.199466 2.143752 1.090482 10 H 3.459435 2.807176 2.373464 2.742147 2.145457 11 H 4.054299 3.512065 2.445681 3.412313 2.149688 12 H 1.088582 2.145457 2.742147 2.373464 2.807176 13 H 3.412313 2.149688 1.089908 4.054299 3.512065 14 H 2.742147 2.145457 1.088582 3.459435 2.807176 15 H 2.373464 2.807176 3.459435 1.088582 2.145457 16 H 2.445681 3.512065 4.054299 1.089908 2.149688 6 7 8 9 10 6 C 0.000000 7 H 4.054299 0.000000 8 H 3.199466 2.458714 0.000000 9 H 2.143752 4.074568 4.455828 0.000000 10 H 1.088582 4.205673 2.942738 3.084661 0.000000 11 H 1.089908 5.043844 4.074568 2.458714 1.811114 12 H 3.459435 1.811114 3.084661 2.942738 4.061439 13 H 2.445681 4.290472 2.458714 4.074568 2.556523 14 H 2.373464 3.798949 3.084661 2.942738 3.120792 15 H 2.742147 2.556523 2.942738 3.084661 2.599220 16 H 3.412313 2.651832 4.074568 2.458714 3.798949 11 12 13 14 15 11 H 0.000000 12 H 4.205673 0.000000 13 H 2.651832 3.798949 0.000000 14 H 2.556523 2.599220 1.811114 0.000000 15 H 3.798949 3.120792 4.205673 4.061439 0.000000 16 H 4.290472 2.556523 5.043844 4.205673 1.811114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.983747 1.218512 2 6 0 0.621337 1.315952 0.000000 3 6 0 0.000000 0.983747 -1.218512 4 6 0 0.000000 -0.983747 1.218512 5 6 0 -0.621337 -1.315952 0.000000 6 6 0 0.000000 -0.983747 -1.218512 7 1 0 0.523576 1.218163 2.145236 8 1 0 1.705462 1.433527 0.000000 9 1 0 -1.705462 -1.433527 0.000000 10 1 0 1.075598 -1.130453 -1.299610 11 1 0 -0.523576 -1.218163 -2.145236 12 1 0 -1.075598 1.130453 1.299610 13 1 0 0.523576 1.218163 -2.145236 14 1 0 -1.075598 1.130453 -1.299610 15 1 0 1.075598 -1.130453 1.299610 16 1 0 -0.523576 -1.218163 2.145236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156854 4.0694998 2.4588975 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6185573017 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 32 23 23 32 NBsUse= 110 1.00D-06 NBFU= 32 23 23 32 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) The electronic state of the initial guess is 1-AG. 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=19758467. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556931920 A.U. after 11 cycles Convg = 0.7497D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463623. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.11D+02 8.13D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 1.99D+01 1.15D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 6.58D-01 1.31D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 5.36D-03 1.23D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 4.69D-05 1.26D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 2.06D-07 9.27D-05. 9 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 2.76D-10 2.91D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 4.65D-13 9.76D-08. Inverted reduced A of dimension 120 with in-core refinement. Isotropic polarizability for W= 0.000000 67.34 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 (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18655 -10.18653 -10.18653 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80653 -0.74816 -0.69937 -0.62956 Alpha occ. eigenvalues -- -0.55618 -0.54151 -0.46977 -0.44890 -0.43217 Alpha occ. eigenvalues -- -0.40019 -0.37173 -0.36422 -0.35748 -0.34733 Alpha occ. eigenvalues -- -0.33445 -0.26416 -0.19345 Alpha virt. eigenvalues -- -0.01129 0.06357 0.10948 0.11182 0.13041 Alpha virt. eigenvalues -- 0.14654 0.15210 0.15423 0.18924 0.19156 Alpha virt. eigenvalues -- 0.19791 0.19921 0.22325 0.30418 0.31677 Alpha virt. eigenvalues -- 0.35226 0.35273 0.50252 0.51133 0.51632 Alpha virt. eigenvalues -- 0.52415 0.57510 0.57633 0.60938 0.62560 Alpha virt. eigenvalues -- 0.63436 0.64911 0.66898 0.74323 0.74741 Alpha virt. eigenvalues -- 0.79544 0.80636 0.81040 0.83899 0.85957 Alpha virt. eigenvalues -- 0.86126 0.87832 0.90598 0.93791 0.94172 Alpha virt. eigenvalues -- 0.94243 0.96060 0.97653 1.04796 1.16511 Alpha virt. eigenvalues -- 1.17976 1.22214 1.24501 1.37521 1.39606 Alpha virt. eigenvalues -- 1.40519 1.52925 1.56351 1.58463 1.71485 Alpha virt. eigenvalues -- 1.73408 1.74580 1.80048 1.80940 1.89223 Alpha virt. eigenvalues -- 1.95337 2.01563 2.04019 2.08505 2.08583 Alpha virt. eigenvalues -- 2.09177 2.24224 2.24525 2.26416 2.27473 Alpha virt. eigenvalues -- 2.28719 2.29572 2.30978 2.47282 2.51669 Alpha virt. eigenvalues -- 2.58658 2.59401 2.76196 2.79155 2.81307 Alpha virt. eigenvalues -- 2.84690 4.14456 4.25299 4.26638 4.42175 Alpha virt. eigenvalues -- 4.42275 4.50720 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092007 0.552747 -0.047618 0.148873 -0.040036 -0.021640 2 C 0.552747 4.831774 0.552747 -0.040036 -0.055137 -0.040036 3 C -0.047618 0.552747 5.092007 -0.021640 -0.040036 0.148873 4 C 0.148873 -0.040036 -0.021640 5.092007 0.552747 -0.047618 5 C -0.040036 -0.055137 -0.040036 0.552747 4.831774 0.552747 6 C -0.021640 -0.040036 0.148873 -0.047618 0.552747 5.092007 7 H 0.359541 -0.028116 0.005480 -0.009381 0.002172 0.000565 8 H -0.053246 0.377867 -0.053246 -0.001116 -0.000542 -0.001116 9 H -0.001116 -0.000542 -0.001116 -0.053246 0.377867 -0.053246 10 H -0.000151 -0.007676 -0.023433 -0.008053 -0.033083 0.375441 11 H 0.000565 0.002172 -0.009381 0.005480 -0.028116 0.359541 12 H 0.375441 -0.033083 -0.008053 -0.023433 -0.007676 -0.000151 13 H 0.005480 -0.028116 0.359541 0.000565 0.002172 -0.009381 14 H -0.008053 -0.033083 0.375441 -0.000151 -0.007676 -0.023433 15 H -0.023433 -0.007676 -0.000151 0.375441 -0.033083 -0.008053 16 H -0.009381 0.002172 0.000565 0.359541 -0.028116 0.005480 7 8 9 10 11 12 1 C 0.359541 -0.053246 -0.001116 -0.000151 0.000565 0.375441 2 C -0.028116 0.377867 -0.000542 -0.007676 0.002172 -0.033083 3 C 0.005480 -0.053246 -0.001116 -0.023433 -0.009381 -0.008053 4 C -0.009381 -0.001116 -0.053246 -0.008053 0.005480 -0.023433 5 C 0.002172 -0.000542 0.377867 -0.033083 -0.028116 -0.007676 6 C 0.000565 -0.001116 -0.053246 0.375441 0.359541 -0.000151 7 H 0.577453 -0.007262 -0.000048 -0.000044 -0.000002 -0.041739 8 H -0.007262 0.616812 0.000026 0.001516 -0.000048 0.005615 9 H -0.000048 0.000026 0.616812 0.005615 -0.007262 0.001516 10 H -0.000044 0.001516 0.005615 0.575605 -0.041739 0.000066 11 H -0.000002 -0.000048 -0.007262 -0.041739 0.577453 -0.000044 12 H -0.041739 0.005615 0.001516 0.000066 -0.000044 0.575605 13 H -0.000204 -0.007262 -0.000048 -0.002087 -0.000785 -0.000122 14 H -0.000122 0.005615 0.001516 0.002410 -0.002087 0.004806 15 H -0.002087 0.001516 0.005615 0.004806 -0.000122 0.002410 16 H -0.000785 -0.000048 -0.007262 -0.000122 -0.000204 -0.002087 13 14 15 16 1 C 0.005480 -0.008053 -0.023433 -0.009381 2 C -0.028116 -0.033083 -0.007676 0.002172 3 C 0.359541 0.375441 -0.000151 0.000565 4 C 0.000565 -0.000151 0.375441 0.359541 5 C 0.002172 -0.007676 -0.033083 -0.028116 6 C -0.009381 -0.023433 -0.008053 0.005480 7 H -0.000204 -0.000122 -0.002087 -0.000785 8 H -0.007262 0.005615 0.001516 -0.000048 9 H -0.000048 0.001516 0.005615 -0.007262 10 H -0.002087 0.002410 0.004806 -0.000122 11 H -0.000785 -0.002087 -0.000122 -0.000204 12 H -0.000122 0.004806 0.002410 -0.002087 13 H 0.577453 -0.041739 -0.000044 -0.000002 14 H -0.041739 0.575605 0.000066 -0.000044 15 H -0.000044 0.000066 0.575605 -0.041739 16 H -0.000002 -0.000044 -0.041739 0.577453 Mulliken atomic charges: 1 1 C -0.329979 2 C -0.045977 3 C -0.329979 4 C -0.329979 5 C -0.045977 6 C -0.329979 7 H 0.144580 8 H 0.114919 9 H 0.114919 10 H 0.150928 11 H 0.144580 12 H 0.150928 13 H 0.144580 14 H 0.150928 15 H 0.150928 16 H 0.144580 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034471 2 C 0.068942 3 C -0.034471 4 C -0.034471 5 C 0.068942 6 C -0.034471 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.126284 2 C -0.199503 3 C 0.126284 4 C 0.126284 5 C -0.199503 6 C 0.126284 7 H -0.001847 8 H 0.009305 9 H 0.009305 10 H -0.029337 11 H -0.001847 12 H -0.029337 13 H -0.001847 14 H -0.029337 15 H -0.029337 16 H -0.001847 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.095099 2 C -0.190199 3 C 0.095099 4 C 0.095099 5 C -0.190199 6 C 0.095099 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.1251 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9515 YY= -42.8188 ZZ= -35.5185 XY= -0.0461 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1448 YY= -4.7225 ZZ= 2.5778 XY= -0.0461 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.5581 YYYY= -373.6253 ZZZZ= -319.8018 XXXY= -29.7850 XXXZ= 0.0000 YYYX= -33.7082 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -71.7072 XXZZ= -71.6956 YYZZ= -110.3435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.3186 N-N= 2.306185573017D+02 E-N=-1.003372502233D+03 KE= 2.321953076630D+02 Symmetry AG KE= 7.501962107432D+01 Symmetry BG KE= 3.954313648030D+01 Symmetry AU KE= 4.163953214830D+01 Symmetry BU KE= 7.599301796008D+01 Exact polarizability: 57.535 10.137 68.575 0.000 0.000 75.896 Approx polarizability: 90.054 27.009 125.569 0.000 0.000 119.551 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -569.3654 -22.2525 -7.7897 -0.0009 -0.0004 -0.0001 Low frequencies --- 25.4739 195.0595 262.4322 ****** 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 AU AU AG Frequencies -- -569.3654 195.0595 262.4240 Red. masses -- 10.4941 2.1497 7.9881 Frc consts -- 2.0044 0.0482 0.3241 IR Inten -- 0.0778 0.8666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.46 -0.04 0.15 0.00 0.03 0.02 0.39 0.00 2 6 0.00 0.00 0.07 0.00 0.00 -0.06 0.04 0.13 0.00 3 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 0.02 0.39 0.00 4 6 -0.04 -0.46 -0.04 -0.15 0.00 0.03 -0.02 -0.39 0.00 5 6 0.00 0.00 0.07 0.00 0.00 -0.06 -0.04 -0.13 0.00 6 6 0.04 0.46 -0.04 0.15 0.00 0.03 -0.02 -0.39 0.00 7 1 0.04 0.14 0.03 0.32 -0.07 -0.05 0.03 0.24 0.02 8 1 0.00 0.00 0.03 0.00 0.00 -0.21 0.04 0.14 0.00 9 1 0.00 0.00 0.03 0.00 0.00 -0.21 -0.04 -0.14 0.00 10 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 0.01 -0.15 0.04 11 1 0.04 0.14 0.03 0.32 -0.07 -0.05 -0.03 -0.24 -0.02 12 1 -0.02 -0.11 -0.03 0.18 0.13 0.20 -0.01 0.15 -0.04 13 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 0.03 0.24 -0.02 14 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 -0.01 0.15 0.04 15 1 0.02 0.11 -0.03 -0.18 -0.13 0.20 0.01 -0.15 -0.04 16 1 -0.04 -0.14 0.03 -0.32 0.07 -0.05 -0.03 -0.24 0.02 4 5 6 BU BG AG Frequencies -- 373.8835 389.6552 438.4227 Red. masses -- 1.9679 4.3247 1.7841 Frc consts -- 0.1621 0.3869 0.2020 IR Inten -- 3.4172 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.05 0.06 0.01 0.20 0.17 0.06 -0.01 0.09 2 6 -0.12 0.11 0.00 0.00 0.00 0.12 -0.10 0.04 0.00 3 6 0.05 -0.05 -0.06 -0.01 -0.20 0.17 0.06 -0.01 -0.09 4 6 0.05 -0.05 -0.06 0.01 0.20 -0.17 -0.06 0.01 0.09 5 6 -0.12 0.11 0.00 0.00 0.00 -0.12 0.10 -0.04 0.00 6 6 0.05 -0.05 0.06 -0.01 -0.20 -0.17 -0.06 0.01 -0.09 7 1 0.18 -0.02 -0.02 0.09 0.12 0.14 0.28 -0.01 -0.03 8 1 -0.16 0.39 0.00 0.00 0.00 0.11 -0.12 0.19 0.00 9 1 -0.16 0.39 0.00 0.00 0.00 -0.11 0.12 -0.19 0.00 10 1 0.05 -0.17 0.27 -0.02 -0.26 -0.24 -0.09 -0.01 -0.34 11 1 0.18 -0.02 -0.02 -0.09 -0.12 -0.14 -0.28 0.01 0.03 12 1 0.05 -0.17 0.27 0.02 0.26 0.24 0.09 0.01 0.34 13 1 0.18 -0.02 0.02 -0.09 -0.12 0.14 0.28 -0.01 0.03 14 1 0.05 -0.17 -0.27 -0.02 -0.26 0.24 0.09 0.01 -0.34 15 1 0.05 -0.17 -0.27 0.02 0.26 -0.24 -0.09 -0.01 0.34 16 1 0.18 -0.02 0.02 0.09 0.12 -0.14 -0.28 0.01 -0.03 7 8 9 BU AG AG Frequencies -- 487.3602 514.9387 780.7574 Red. masses -- 1.5369 2.7645 1.3923 Frc consts -- 0.2151 0.4319 0.5001 IR Inten -- 1.3249 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.07 -0.05 -0.06 -0.02 0.00 -0.03 2 6 0.05 0.09 0.00 0.08 0.23 0.00 -0.02 0.12 0.00 3 6 -0.01 -0.05 0.06 0.07 -0.05 0.06 -0.02 0.00 0.03 4 6 -0.01 -0.05 0.06 -0.07 0.05 -0.06 0.02 0.00 -0.03 5 6 0.05 0.09 0.00 -0.08 -0.23 0.00 0.02 -0.12 0.00 6 6 -0.01 -0.05 -0.06 -0.07 0.05 0.06 0.02 0.00 0.03 7 1 -0.22 0.06 0.03 -0.05 -0.04 0.01 0.08 -0.30 -0.02 8 1 0.02 0.40 0.00 0.04 0.59 0.00 0.05 -0.49 0.00 9 1 0.02 0.40 0.00 -0.04 -0.59 0.00 -0.05 0.49 0.00 10 1 -0.04 -0.20 -0.25 -0.06 0.09 0.14 0.00 -0.13 -0.08 11 1 -0.22 0.06 0.03 0.05 0.04 -0.01 -0.08 0.30 0.02 12 1 -0.04 -0.20 -0.25 0.06 -0.09 -0.14 0.00 0.13 0.08 13 1 -0.22 0.06 -0.03 -0.05 -0.04 -0.01 0.08 -0.30 0.02 14 1 -0.04 -0.20 0.25 0.06 -0.09 0.14 0.00 0.13 -0.08 15 1 -0.04 -0.20 0.25 -0.06 0.09 -0.14 0.00 -0.13 0.08 16 1 -0.22 0.06 -0.03 0.05 0.04 0.01 -0.08 0.30 -0.02 10 11 12 BU BG AU Frequencies -- 790.6750 830.0819 883.9568 Red. masses -- 1.7418 1.1719 1.1218 Frc consts -- 0.6416 0.4757 0.5165 IR Inten -- 167.8011 0.0000 30.1858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.05 -0.01 -0.03 0.02 0.00 0.04 2 6 0.01 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 -0.04 3 6 -0.01 -0.04 0.03 0.05 0.01 -0.03 -0.02 0.00 0.04 4 6 -0.01 -0.04 0.03 -0.05 -0.01 0.03 -0.02 0.00 0.04 5 6 0.01 0.16 0.00 0.00 0.00 0.02 0.00 0.00 -0.04 6 6 -0.01 -0.04 -0.03 0.05 0.01 0.03 0.02 0.00 0.04 7 1 0.02 -0.35 0.03 0.21 -0.25 -0.12 -0.12 0.44 0.01 8 1 0.09 -0.43 0.00 0.00 0.00 0.08 0.00 0.00 -0.17 9 1 0.09 -0.43 0.00 0.00 0.00 -0.08 0.00 0.00 -0.17 10 1 0.01 0.12 0.04 0.00 -0.28 -0.21 0.02 0.10 -0.13 11 1 0.02 -0.35 0.03 -0.21 0.25 0.12 -0.12 0.44 0.01 12 1 0.01 0.12 0.04 0.00 0.28 0.21 0.02 0.10 -0.13 13 1 0.02 -0.35 -0.03 -0.21 0.25 -0.12 0.12 -0.44 0.01 14 1 0.01 0.12 -0.04 0.00 -0.28 0.21 -0.02 -0.10 -0.13 15 1 0.01 0.12 -0.04 0.00 0.28 -0.21 -0.02 -0.10 -0.13 16 1 0.02 -0.35 -0.03 0.21 -0.25 0.12 0.12 -0.44 0.01 13 14 15 AU AG BU Frequencies -- 940.9117 988.1630 990.1898 Red. masses -- 1.2535 1.6958 1.1777 Frc consts -- 0.6538 0.9756 0.6803 IR Inten -- 1.2362 0.0000 18.9314 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.01 0.00 0.02 -0.03 0.10 0.03 0.00 0.04 2 6 0.00 0.00 0.03 0.01 0.09 0.00 -0.04 0.04 0.00 3 6 -0.07 0.01 0.00 0.02 -0.03 -0.10 0.03 0.00 -0.04 4 6 -0.07 0.01 0.00 -0.02 0.03 0.10 0.03 0.00 -0.04 5 6 0.00 0.00 0.03 -0.01 -0.09 0.00 -0.04 0.04 0.00 6 6 0.07 -0.01 0.00 -0.02 0.03 -0.10 0.03 0.00 0.04 7 1 -0.20 -0.15 0.19 -0.20 0.31 0.15 -0.13 0.24 0.07 8 1 0.00 0.00 -0.19 0.07 -0.36 0.00 0.02 -0.45 0.00 9 1 0.00 0.00 -0.19 -0.07 0.36 0.00 0.02 -0.45 0.00 10 1 0.03 -0.21 -0.29 -0.01 -0.06 0.10 -0.01 -0.25 -0.07 11 1 -0.20 -0.15 0.19 0.20 -0.31 -0.15 -0.13 0.24 0.07 12 1 0.03 -0.21 -0.29 0.01 0.06 -0.10 -0.01 -0.25 -0.07 13 1 0.20 0.15 0.19 -0.20 0.31 -0.15 -0.13 0.24 -0.07 14 1 -0.03 0.21 -0.29 0.01 0.06 0.10 -0.01 -0.25 0.07 15 1 -0.03 0.21 -0.29 -0.01 -0.06 -0.10 -0.01 -0.25 0.07 16 1 0.20 0.15 0.19 0.20 -0.31 0.15 -0.13 0.24 -0.07 16 17 18 BG BU AG Frequencies -- 1002.7838 1036.7123 1053.7384 Red. masses -- 1.0371 1.6635 1.2763 Frc consts -- 0.6144 1.0534 0.8350 IR Inten -- 0.0000 0.2488 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.01 -0.03 -0.11 0.00 0.02 0.07 2 6 0.00 0.00 0.00 -0.05 0.01 0.00 0.03 -0.01 0.00 3 6 -0.02 0.00 0.01 0.01 -0.03 0.11 0.00 0.02 -0.07 4 6 0.02 0.00 -0.01 0.01 -0.03 0.11 0.00 -0.02 0.07 5 6 0.00 0.00 0.00 -0.05 0.01 0.00 -0.03 0.01 0.00 6 6 -0.02 0.00 -0.01 0.01 -0.03 -0.11 0.00 -0.02 -0.07 7 1 -0.14 -0.24 0.16 0.21 0.29 -0.30 -0.14 -0.35 0.24 8 1 0.00 0.00 -0.28 -0.04 -0.15 0.00 0.02 0.10 0.00 9 1 0.00 0.00 0.28 -0.04 -0.15 0.00 -0.02 -0.10 0.00 10 1 -0.04 -0.23 0.23 0.03 0.07 0.04 0.03 0.18 0.01 11 1 0.14 0.24 -0.16 0.21 0.29 -0.30 0.14 0.35 -0.24 12 1 0.04 0.23 -0.23 0.03 0.07 0.04 -0.03 -0.18 -0.01 13 1 0.14 0.24 0.16 0.21 0.29 0.30 -0.14 -0.35 -0.24 14 1 -0.04 -0.23 -0.23 0.03 0.07 -0.04 -0.03 -0.18 0.01 15 1 0.04 0.23 0.23 0.03 0.07 -0.04 0.03 0.18 -0.01 16 1 -0.14 -0.24 -0.16 0.21 0.29 0.30 0.14 0.35 0.24 19 20 21 AU BG AG Frequencies -- 1058.5482 1128.3434 1128.5479 Red. masses -- 1.0498 1.2297 1.2101 Frc consts -- 0.6931 0.9225 0.9080 IR Inten -- 1.4352 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.00 0.07 -0.02 0.05 0.01 -0.03 2 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 3 6 0.02 -0.02 0.01 0.00 -0.07 -0.02 0.05 0.01 0.03 4 6 0.02 -0.02 0.01 0.00 0.07 0.02 -0.05 -0.01 -0.03 5 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 0.00 0.00 6 6 -0.02 0.02 0.01 0.00 -0.07 0.02 -0.05 -0.01 0.03 7 1 -0.07 -0.18 0.09 -0.01 -0.35 0.08 0.03 0.07 -0.04 8 1 0.00 0.00 -0.16 0.00 0.00 0.03 -0.01 -0.27 0.00 9 1 0.00 0.00 -0.16 0.00 0.00 -0.03 0.01 0.27 0.00 10 1 0.01 0.42 -0.12 0.04 0.33 -0.06 0.00 0.45 0.02 11 1 -0.07 -0.18 0.09 0.01 0.35 -0.08 -0.03 -0.07 0.04 12 1 0.01 0.42 -0.12 -0.04 -0.33 0.06 0.00 -0.45 -0.02 13 1 0.07 0.18 0.09 0.01 0.35 0.08 0.03 0.07 0.04 14 1 -0.01 -0.42 -0.12 0.04 0.33 0.06 0.00 -0.45 0.02 15 1 -0.01 -0.42 -0.12 -0.04 -0.33 -0.06 0.00 0.45 -0.02 16 1 0.07 0.18 0.09 -0.01 -0.35 -0.08 -0.03 -0.07 -0.04 22 23 24 BU AU AG Frequencies -- 1160.2592 1259.9964 1272.6281 Red. masses -- 1.3729 1.4096 1.8592 Frc consts -- 1.0889 1.3186 1.7741 IR Inten -- 0.5344 1.4957 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 0.08 0.01 -0.01 2 6 0.01 -0.03 0.00 0.00 0.00 0.09 -0.16 -0.04 0.00 3 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 0.08 0.01 0.01 4 6 -0.01 0.07 0.06 -0.05 0.02 -0.04 -0.08 -0.01 -0.01 5 6 0.01 -0.03 0.00 0.00 0.00 0.09 0.16 0.04 0.00 6 6 -0.01 0.07 -0.06 0.05 -0.02 -0.04 -0.08 -0.01 0.01 7 1 0.10 -0.22 -0.06 0.05 0.08 -0.07 -0.06 -0.11 0.08 8 1 0.00 -0.04 0.00 0.00 0.00 0.54 -0.17 0.01 0.00 9 1 0.00 -0.04 0.00 0.00 0.00 0.54 0.17 -0.01 0.00 10 1 -0.05 -0.41 0.11 0.07 0.17 -0.21 -0.08 -0.19 0.39 11 1 0.10 -0.22 -0.06 0.05 0.08 -0.07 0.06 0.11 -0.08 12 1 -0.05 -0.41 0.11 0.07 0.17 -0.21 0.08 0.19 -0.39 13 1 0.10 -0.22 0.06 -0.05 -0.08 -0.07 -0.06 -0.11 -0.08 14 1 -0.05 -0.41 -0.11 -0.07 -0.17 -0.21 0.08 0.19 0.39 15 1 -0.05 -0.41 -0.11 -0.07 -0.17 -0.21 -0.08 -0.19 -0.39 16 1 0.10 -0.22 0.06 -0.05 -0.08 -0.07 0.06 0.11 0.08 25 26 27 BG BU AU Frequencies -- 1296.6668 1302.2732 1439.3562 Red. masses -- 1.2896 2.0163 1.4160 Frc consts -- 1.2775 2.0147 1.7284 IR Inten -- 0.0000 1.6622 0.5891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 2 6 0.00 0.00 -0.06 0.16 0.04 0.00 0.00 0.00 0.13 3 6 0.05 0.01 0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 4 6 -0.05 -0.01 -0.04 -0.08 -0.03 -0.04 0.03 0.01 -0.01 5 6 0.00 0.00 0.06 0.16 0.04 0.00 0.00 0.00 0.13 6 6 0.05 0.01 -0.04 -0.08 -0.03 0.04 -0.03 -0.01 -0.01 7 1 -0.04 0.06 0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 8 1 0.00 0.00 -0.61 0.17 0.00 0.00 0.00 0.00 -0.46 9 1 0.00 0.00 0.61 0.17 0.00 0.00 0.00 0.00 -0.46 10 1 0.06 0.08 -0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 11 1 0.04 -0.06 -0.02 0.02 0.22 -0.07 0.26 0.04 -0.20 12 1 -0.06 -0.08 0.20 -0.07 -0.08 0.38 -0.03 -0.02 -0.17 13 1 0.04 -0.06 0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 14 1 0.06 0.08 0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 15 1 -0.06 -0.08 -0.20 -0.07 -0.08 -0.38 0.03 0.02 -0.17 16 1 -0.04 0.06 -0.02 0.02 0.22 0.07 -0.26 -0.04 -0.20 28 29 30 BG BU AG Frequencies -- 1472.5940 1549.3958 1550.2403 Red. masses -- 1.2318 1.2586 1.2349 Frc consts -- 1.5739 1.7802 1.7486 IR Inten -- 0.0000 7.3807 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.04 0.00 -0.06 0.04 0.00 -0.06 2 6 0.00 0.00 -0.09 -0.03 -0.02 0.00 -0.03 -0.02 0.00 3 6 -0.02 0.02 0.00 0.04 0.00 0.06 0.04 0.00 0.06 4 6 0.02 -0.02 0.00 0.04 0.00 0.06 -0.04 0.00 -0.06 5 6 0.00 0.00 0.09 -0.03 -0.02 0.00 0.03 0.02 0.00 6 6 -0.02 0.02 0.00 0.04 0.00 -0.06 -0.04 0.00 0.06 7 1 -0.31 0.02 0.19 -0.33 0.01 0.15 -0.33 0.04 0.15 8 1 0.00 0.00 0.26 -0.04 0.00 0.00 -0.04 -0.01 0.00 9 1 0.00 0.00 -0.26 -0.04 0.00 0.00 0.04 0.01 0.00 10 1 -0.04 -0.10 -0.26 0.07 0.07 0.32 -0.07 -0.07 -0.32 11 1 0.31 -0.02 -0.19 -0.33 0.01 0.15 0.33 -0.04 -0.15 12 1 0.04 0.10 0.26 0.07 0.07 0.32 0.07 0.07 0.32 13 1 0.31 -0.02 0.19 -0.33 0.01 -0.15 -0.33 0.04 -0.15 14 1 -0.04 -0.10 0.26 0.07 0.07 -0.32 0.07 0.07 -0.32 15 1 0.04 0.10 -0.26 0.07 0.07 -0.32 -0.07 -0.07 0.32 16 1 -0.31 0.02 -0.19 -0.33 0.01 -0.15 0.33 -0.04 0.15 31 32 33 AU BG BG Frequencies -- 1556.1636 1609.2575 3127.8587 Red. masses -- 1.6040 2.9055 1.0584 Frc consts -- 2.2886 4.4332 6.1010 IR Inten -- 0.0018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.08 -0.04 -0.02 0.13 -0.01 0.01 0.03 2 6 0.00 0.00 -0.11 0.00 0.00 -0.22 0.00 0.00 0.00 3 6 0.03 -0.01 0.08 0.04 0.02 0.13 0.01 -0.01 0.03 4 6 0.03 -0.01 0.08 -0.04 -0.02 -0.13 -0.01 0.01 -0.03 5 6 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 0.00 6 6 -0.03 0.01 0.08 0.04 0.02 -0.13 0.01 -0.01 -0.03 7 1 0.27 -0.08 -0.07 0.22 -0.02 -0.01 -0.18 -0.07 -0.30 8 1 0.00 0.00 0.21 0.00 0.00 0.32 0.00 0.00 0.00 9 1 0.00 0.00 0.21 0.00 0.00 -0.32 0.00 0.00 0.00 10 1 -0.07 -0.10 -0.34 0.08 0.02 0.31 -0.34 0.04 0.02 11 1 0.27 -0.08 -0.07 -0.22 0.02 0.01 0.18 0.07 0.30 12 1 -0.07 -0.10 -0.34 -0.08 -0.02 -0.31 0.34 -0.04 -0.02 13 1 -0.27 0.08 -0.07 -0.22 0.02 -0.01 0.18 0.07 -0.30 14 1 0.07 0.10 -0.34 0.08 0.02 -0.31 -0.34 0.04 -0.02 15 1 0.07 0.10 -0.34 -0.08 -0.02 0.31 0.34 -0.04 0.02 16 1 -0.27 0.08 -0.07 0.22 -0.02 0.01 -0.18 -0.07 0.30 34 35 36 BU AU AG Frequencies -- 3128.9996 3131.9841 3132.7002 Red. masses -- 1.0586 1.0574 1.0601 Frc consts -- 6.1064 6.1109 6.1294 IR Inten -- 25.1148 52.8498 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 0.01 -0.01 -0.03 2 6 0.02 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 0.01 -0.01 0.03 4 6 0.01 -0.01 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.03 5 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 0.01 -0.01 -0.03 0.02 -0.01 -0.03 -0.01 0.01 0.03 7 1 0.18 0.07 0.31 0.18 0.07 0.29 0.17 0.07 0.30 8 1 -0.21 -0.02 0.00 0.00 0.00 0.00 -0.29 -0.03 0.00 9 1 -0.21 -0.02 0.00 0.00 0.00 0.00 0.29 0.03 0.00 10 1 -0.30 0.03 0.01 -0.35 0.04 0.02 0.29 -0.03 -0.01 11 1 0.18 0.07 0.31 0.18 0.07 0.29 -0.17 -0.07 -0.30 12 1 -0.30 0.03 0.01 -0.35 0.04 0.02 -0.29 0.03 0.01 13 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 0.17 0.07 -0.30 14 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 -0.29 0.03 -0.01 15 1 -0.30 0.03 -0.01 0.35 -0.04 0.02 0.29 -0.03 0.01 16 1 0.18 0.07 -0.31 -0.18 -0.07 0.29 -0.17 -0.07 0.30 37 38 39 BU AG AU Frequencies -- 3144.0450 3145.2931 3196.1156 Red. masses -- 1.0886 1.0862 1.1148 Frc consts -- 6.3400 6.3312 6.7095 IR Inten -- 21.6582 0.0000 11.3215 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.02 0.00 -0.01 -0.04 0.00 -0.02 2 6 -0.06 -0.01 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 -0.02 4 6 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 -0.02 5 6 -0.06 -0.01 0.00 0.05 0.01 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.04 0.00 -0.02 7 1 0.02 0.00 0.03 0.04 0.02 0.07 0.17 0.07 0.30 8 1 0.64 0.08 0.00 0.61 0.07 0.00 0.00 0.00 0.00 9 1 0.64 0.08 0.00 -0.61 -0.07 0.00 0.00 0.00 0.00 10 1 -0.19 0.02 0.01 0.22 -0.03 -0.02 0.34 -0.04 -0.03 11 1 0.02 0.00 0.03 -0.04 -0.02 -0.07 0.17 0.07 0.30 12 1 -0.19 0.02 0.01 -0.22 0.03 0.02 0.34 -0.04 -0.03 13 1 0.02 0.00 -0.03 0.04 0.02 -0.07 -0.17 -0.07 0.30 14 1 -0.19 0.02 -0.01 -0.22 0.03 -0.02 -0.34 0.04 -0.03 15 1 -0.19 0.02 -0.01 0.22 -0.03 0.02 -0.34 0.04 -0.03 16 1 0.02 0.00 -0.03 -0.04 -0.02 0.07 -0.17 -0.07 0.30 40 41 42 AG BG BU Frequencies -- 3199.5870 3200.2016 3202.5966 Red. masses -- 1.1143 1.1139 1.1119 Frc consts -- 6.7212 6.7211 6.7195 IR Inten -- 0.0000 0.0000 62.3027 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.02 0.04 0.00 0.02 0.04 0.00 0.02 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.04 0.00 -0.02 -0.04 0.00 0.02 0.04 0.00 -0.02 4 6 -0.04 0.00 0.02 0.04 0.00 -0.02 0.04 0.00 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 6 6 -0.04 0.00 -0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 -0.16 -0.07 -0.30 -0.16 -0.07 -0.29 -0.16 -0.07 -0.28 8 1 -0.16 -0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 9 1 0.16 0.02 0.00 0.00 0.00 0.00 -0.17 -0.02 0.00 10 1 0.34 -0.04 -0.03 0.35 -0.05 -0.03 -0.35 0.04 0.03 11 1 0.16 0.07 0.30 0.16 0.07 0.29 -0.16 -0.07 -0.28 12 1 -0.34 0.04 0.03 -0.35 0.05 0.03 -0.35 0.04 0.03 13 1 -0.16 -0.07 0.30 0.16 0.07 -0.29 -0.16 -0.07 0.28 14 1 -0.34 0.04 -0.03 0.35 -0.05 0.03 -0.35 0.04 -0.03 15 1 0.34 -0.04 0.03 -0.35 0.05 -0.03 -0.35 0.04 -0.03 16 1 0.16 0.07 -0.30 -0.16 -0.07 0.29 -0.16 -0.07 0.28 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.66053 443.47986 733.96358 X 0.24482 0.00000 0.96957 Y 0.96957 0.00000 -0.24482 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21672 0.19530 0.11801 Rotational constants (GHZ): 4.51569 4.06950 2.45890 1 imaginary frequencies ignored. Zero-point vibrational energy 372955.9 (Joules/Mol) 89.13861 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.65 377.57 537.93 560.63 630.79 (Kelvin) 701.20 740.88 1123.33 1137.60 1194.30 1271.82 1353.76 1421.74 1424.66 1442.78 1491.60 1516.09 1523.01 1623.43 1623.73 1669.35 1812.85 1831.03 1865.61 1873.68 2070.91 2118.73 2229.23 2230.45 2238.97 2315.36 4500.29 4501.93 4506.22 4507.25 4523.57 4525.37 4598.49 4603.49 4604.37 4607.82 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148925 Thermal correction to Gibbs Free Energy= 0.113811 Sum of electronic and zero-point Energies= -234.414881 Sum of electronic and thermal Energies= -234.408952 Sum of electronic and thermal Enthalpies= -234.408007 Sum of electronic and thermal Free Energies= -234.443121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.287 73.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.990 Vibrational 91.082 17.326 9.783 Vibration 1 0.636 1.847 2.179 Vibration 2 0.670 1.742 1.646 Vibration 3 0.745 1.526 1.064 Vibration 4 0.758 1.492 1.001 Vibration 5 0.799 1.386 0.832 Vibration 6 0.843 1.278 0.690 Vibration 7 0.870 1.217 0.622 Q Log10(Q) Ln(Q) Total Bot 0.447324D-52 -52.349378 -120.538898 Total V=0 0.976337D+13 12.989600 29.909659 Vib (Bot) 0.237076D-64 -64.625112 -148.804819 Vib (Bot) 1 0.102414D+01 0.010358 0.023850 Vib (Bot) 2 0.739259D+00 -0.131203 -0.302107 Vib (Bot) 3 0.485646D+00 -0.313681 -0.722276 Vib (Bot) 4 0.460857D+00 -0.336434 -0.774667 Vib (Bot) 5 0.394797D+00 -0.403626 -0.929383 Vib (Bot) 6 0.340995D+00 -0.467252 -1.075887 Vib (Bot) 7 0.314915D+00 -0.501807 -1.155454 Vib (V=0) 0.517447D+01 0.713866 1.643738 Vib (V=0) 1 0.163967D+01 0.214758 0.494497 Vib (V=0) 2 0.139247D+01 0.143786 0.331080 Vib (V=0) 3 0.119703D+01 0.078105 0.179844 Vib (V=0) 4 0.117999D+01 0.071879 0.165508 Vib (V=0) 5 0.113708D+01 0.055789 0.128459 Vib (V=0) 6 0.110521D+01 0.043444 0.100034 Vib (V=0) 7 0.109091D+01 0.037788 0.087010 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645559D+05 4.809936 11.075288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015920 0.000012642 -0.000025214 2 6 -0.000006932 0.000075685 0.000000000 3 6 -0.000015920 0.000012642 0.000025214 4 6 0.000015920 -0.000012642 -0.000025214 5 6 0.000006932 -0.000075685 0.000000000 6 6 0.000015920 -0.000012642 0.000025214 7 1 -0.000003042 -0.000014887 0.000006675 8 1 0.000007950 -0.000066436 0.000000000 9 1 -0.000007950 0.000066436 0.000000000 10 1 0.000002063 0.000013265 -0.000011028 11 1 0.000003042 0.000014887 -0.000006675 12 1 -0.000002063 -0.000013265 0.000011028 13 1 -0.000003042 -0.000014887 -0.000006675 14 1 -0.000002063 -0.000013265 -0.000011028 15 1 0.000002063 0.000013265 0.000011028 16 1 0.000003042 0.000014887 0.000006675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075685 RMS 0.000023722 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 --- -0.14013 0.00302 0.00952 0.01194 0.01290 Eigenvalues --- 0.01645 0.01990 0.02327 0.03274 0.03554 Eigenvalues --- 0.03832 0.04367 0.04714 0.04982 0.05136 Eigenvalues --- 0.06664 0.06943 0.07663 0.08593 0.08928 Eigenvalues --- 0.09002 0.14176 0.15221 0.15229 0.15887 Eigenvalues --- 0.16168 0.18994 0.20945 0.27594 0.32424 Eigenvalues --- 0.41561 0.49386 0.61277 0.64826 0.80429 Eigenvalues --- 0.90021 0.90391 0.90855 1.02007 1.08323 Eigenvalues --- 1.09658 1.19334 Eigenvalue 1 is -1.40D-01 should be greater than 0.000000 Eigenvector: Y1 Y4 Y6 Y3 Z5 1 0.48787 -0.48787 0.48787 -0.48787 0.07160 Z2 Z4 Z1 Z3 Z6 1 0.07160 -0.04634 -0.04634 -0.04634 -0.04634 Angle between quadratic step and forces= 48.88 degrees. ClnCor: largest displacement from symmetrization is 4.32D-11 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 5.42D-15 for atom 8. TrRot= 0.000000 0.000000 0.000000 0.000027 0.000000 0.000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 -0.00002 0.00000 -0.00042 -0.00052 -0.00052 Y1 1.85901 0.00001 0.00000 0.00003 0.00003 1.85904 Z1 2.30265 -0.00003 0.00000 -0.00013 -0.00013 2.30253 X2 1.17416 -0.00001 0.00000 -0.00025 -0.00038 1.17378 Y2 2.48679 0.00008 0.00000 0.00008 0.00015 2.48694 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.00000 -0.00002 0.00000 -0.00042 -0.00052 -0.00052 Y3 1.85901 0.00001 0.00000 0.00003 0.00003 1.85904 Z3 -2.30265 0.00003 0.00000 0.00013 0.00013 -2.30253 X4 0.00000 0.00002 0.00000 0.00042 0.00052 0.00052 Y4 -1.85901 -0.00001 0.00000 -0.00003 -0.00003 -1.85904 Z4 2.30265 -0.00003 0.00000 -0.00013 -0.00013 2.30253 X5 -1.17416 0.00001 0.00000 0.00025 0.00038 -1.17378 Y5 -2.48679 -0.00008 0.00000 -0.00008 -0.00015 -2.48694 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 0.00000 0.00002 0.00000 0.00042 0.00052 0.00052 Y6 -1.85901 -0.00001 0.00000 -0.00003 -0.00003 -1.85904 Z6 -2.30265 0.00003 0.00000 0.00013 0.00013 -2.30253 X7 0.98942 0.00000 0.00000 -0.00055 -0.00067 0.98874 Y7 2.30199 -0.00001 0.00000 -0.00068 -0.00062 2.30137 Z7 4.05391 0.00001 0.00000 0.00012 0.00012 4.05403 X8 3.22286 0.00001 0.00000 0.00009 -0.00005 3.22281 Y8 2.70897 -0.00007 0.00000 -0.00291 -0.00274 2.70623 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 -3.22286 -0.00001 0.00000 -0.00009 0.00005 -3.22281 Y9 -2.70897 0.00007 0.00000 0.00291 0.00274 -2.70623 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.03259 0.00000 0.00000 0.00046 0.00058 2.03316 Y10 -2.13625 0.00001 0.00000 0.00021 0.00032 -2.13592 Z10 -2.45591 -0.00001 0.00000 0.00008 0.00008 -2.45583 X11 -0.98942 0.00000 0.00000 0.00055 0.00067 -0.98874 Y11 -2.30199 0.00001 0.00000 0.00068 0.00062 -2.30137 Z11 -4.05391 -0.00001 0.00000 -0.00012 -0.00012 -4.05403 X12 -2.03259 0.00000 0.00000 -0.00046 -0.00058 -2.03316 Y12 2.13625 -0.00001 0.00000 -0.00021 -0.00032 2.13592 Z12 2.45591 0.00001 0.00000 -0.00008 -0.00008 2.45583 X13 0.98942 0.00000 0.00000 -0.00055 -0.00067 0.98874 Y13 2.30199 -0.00001 0.00000 -0.00068 -0.00062 2.30137 Z13 -4.05391 -0.00001 0.00000 -0.00012 -0.00012 -4.05403 X14 -2.03259 0.00000 0.00000 -0.00046 -0.00058 -2.03316 Y14 2.13625 -0.00001 0.00000 -0.00021 -0.00032 2.13592 Z14 -2.45591 -0.00001 0.00000 0.00008 0.00008 -2.45583 X15 2.03259 0.00000 0.00000 0.00046 0.00058 2.03316 Y15 -2.13625 0.00001 0.00000 0.00021 0.00032 -2.13592 Z15 2.45591 0.00001 0.00000 -0.00008 -0.00008 2.45583 X16 -0.98942 0.00000 0.00000 0.00055 0.00067 -0.98874 Y16 -2.30199 0.00001 0.00000 0.00068 0.00062 -2.30137 Z16 4.05391 0.00001 0.00000 0.00012 0.00012 4.05403 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002741 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-2.514040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-15-23-1\Freq\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\03-Dec-201 2\0\\# freq b3lyp/6-31g(d) geom=connectivity\\Title Card Required\\0,1 \C,0.,0.983747,1.218512\C,0.621337,1.315952,0.\C,0.,0.983747,-1.218512 \C,0.,-0.983747,1.218512\C,-0.621337,-1.315952,0.\C,0.,-0.983747,-1.21 8512\H,0.523576,1.218163,2.145236\H,1.705462,1.433527,0.\H,-1.705462,- 1.433527,0.\H,1.075598,-1.130453,-1.29961\H,-0.523576,-1.218163,-2.145 236\H,-1.075598,1.130453,1.29961\H,0.523576,1.218163,-2.145236\H,-1.07 5598,1.130453,-1.29961\H,1.075598,-1.130453,1.29961\H,-0.523576,-1.218 163,2.145236\\Version=EM64L-G09RevC.01\State=1-AG\HF=-234.5569319\RMSD =7.497e-09\RMSF=2.372e-05\ZeroPoint=0.1420514\Thermal=0.1479804\Dipole 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Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 3 15:22:28 2012.