Entering Link 1 = C:\G09W\l1.exe PID= 1816. 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. 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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: EM64W-G09RevC.01 23-Sep-2011 24-Jan-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 2\yudanchen_boratabenzene_freq.c hk ------------------------------------------ # freq ub3lyp/6-31g(d,p) 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=101,11=2,16=1,25=1,30=1,71=2,74=-5,116=2/1,2,3; 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; ----------------------- Boratabenzene frequency ----------------------- Charge = 0 Multiplicity = 2 Symbolic Z-Matrix: C -1.24868 -0.67129 -0.00001 C 0.00002 -1.34804 -0.00001 C 1.24869 -0.67127 0. C 1.31234 0.70387 0.00003 C -1.31236 0.70384 0.00003 H -2.15137 -1.2802 -0.00002 H 0.00002 -2.43574 -0.00005 H 2.15141 -1.28014 0. H 2.29937 1.16419 0.00009 H -0.00004 2.72376 -0.00018 H -2.29939 1.16415 0.00009 B -0.00001 1.52826 -0.00003 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 -1.248675 -0.671289 -0.000006 2 6 0 0.000023 -1.348035 -0.000014 3 6 0 1.248688 -0.671267 -0.000002 4 6 0 1.312339 0.703872 0.000026 5 6 0 -1.312364 0.703836 0.000033 6 1 0 -2.151369 -1.280201 -0.000016 7 1 0 0.000024 -2.435736 -0.000045 8 1 0 2.151410 -1.280136 -0.000004 9 1 0 2.299366 1.164189 0.000089 10 1 0 -0.000038 2.723760 -0.000184 11 1 0 -2.299394 1.164146 0.000092 12 5 0 -0.000013 1.528255 -0.000032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.420293 0.000000 3 C 2.497363 1.420274 0.000000 4 C 2.906864 2.435671 1.376611 0.000000 5 C 1.376599 2.435679 2.906870 2.624703 0.000000 6 H 1.088867 2.152461 3.454155 3.991719 2.154143 7 H 2.161602 1.087701 2.161600 3.402838 3.402833 8 H 3.454167 2.152458 1.088866 2.154142 3.991726 9 H 3.994693 3.405620 2.114905 1.089089 3.640950 10 H 3.617382 4.071795 3.617392 2.408792 2.408795 11 H 2.114907 3.405638 3.994700 3.640943 1.089088 12 B 2.529259 2.876290 2.529259 1.549798 1.549817 6 7 8 9 10 6 H 0.000000 7 H 2.442080 0.000000 8 H 4.302779 2.442104 0.000000 9 H 5.077803 4.271584 2.448799 0.000000 10 H 4.545319 5.159496 4.545318 2.778403 0.000000 11 H 2.448825 4.271589 5.077812 4.598760 2.778387 12 B 3.537762 3.963991 3.537751 2.328022 1.195505 11 12 11 H 0.000000 12 B 2.328031 0.000000 Stoichiometry C5H6B(2) Framework group C1[X(C5H6B)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.248675 0.671290 0.000006 2 6 0 0.000024 1.348035 0.000014 3 6 0 1.248688 0.671266 0.000002 4 6 0 1.312339 -0.703873 -0.000026 5 6 0 -1.312364 -0.703835 -0.000033 6 1 0 -2.151368 1.280202 0.000016 7 1 0 0.000025 2.435736 0.000045 8 1 0 2.151411 1.280135 0.000004 9 1 0 2.299365 -1.164190 -0.000089 10 1 0 -0.000040 -2.723760 0.000184 11 1 0 -2.299395 -1.164145 -0.000092 12 5 0 -0.000014 -1.528255 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6349533 5.1181893 2.6820771 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 20 beta electrons nuclear repulsion energy 187.7099905177 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 2-A. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(UB3LYP) = -218.956097200 A.U. after 18 cycles Convg = 0.4858D-08 -V/T = 2.0099 = 0.0000 = 0.0000 = 0.5000 = 0.7757 S= 0.5128 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7757, after 0.7504 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 20 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 20 NVA= 99 NVB= 100 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 1.05D-14 2.56D-09 XBig12= 2.14D+02 7.94D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.05D-14 2.56D-09 XBig12= 4.39D+01 2.23D+00. 36 vectors produced by pass 2 Test12= 1.05D-14 2.56D-09 XBig12= 1.53D+00 4.02D-01. 36 vectors produced by pass 3 Test12= 1.05D-14 2.56D-09 XBig12= 5.36D-03 2.21D-02. 36 vectors produced by pass 4 Test12= 1.05D-14 2.56D-09 XBig12= 3.13D-05 1.08D-03. 36 vectors produced by pass 5 Test12= 1.05D-14 2.56D-09 XBig12= 3.10D-07 9.31D-05. 26 vectors produced by pass 6 Test12= 1.05D-14 2.56D-09 XBig12= 1.15D-09 5.84D-06. 5 vectors produced by pass 7 Test12= 1.05D-14 2.56D-09 XBig12= 3.09D-12 2.65D-07. 2 vectors produced by pass 8 Test12= 1.05D-14 2.56D-09 XBig12= 1.11D-14 1.74D-08. Inverted reduced A of dimension 249 with in-core refinement. Isotropic polarizability for W= 0.000000 59.72 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: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -10.22002 -10.19740 -10.19739 -10.17894 -10.17893 Alpha occ. eigenvalues -- -6.72466 -0.83213 -0.74551 -0.69005 -0.58554 Alpha occ. eigenvalues -- -0.53945 -0.50648 -0.42598 -0.42416 -0.41475 Alpha occ. eigenvalues -- -0.38386 -0.36130 -0.31206 -0.30615 -0.26276 Alpha occ. eigenvalues -- -0.22847 Alpha virt. eigenvalues -- -0.00465 -0.00218 0.08921 0.13955 0.14119 Alpha virt. eigenvalues -- 0.15415 0.17142 0.18265 0.21270 0.25365 Alpha virt. eigenvalues -- 0.27652 0.30456 0.30589 0.41027 0.41184 Alpha virt. eigenvalues -- 0.45786 0.47788 0.53588 0.54617 0.56885 Alpha virt. eigenvalues -- 0.57850 0.58192 0.59145 0.60580 0.60917 Alpha virt. eigenvalues -- 0.63667 0.65892 0.72686 0.78716 0.81150 Alpha virt. eigenvalues -- 0.82682 0.84118 0.84449 0.84926 0.91546 Alpha virt. eigenvalues -- 0.92866 0.95357 0.98565 1.04892 1.07675 Alpha virt. eigenvalues -- 1.08033 1.15412 1.16852 1.18083 1.28937 Alpha virt. eigenvalues -- 1.33691 1.34702 1.39582 1.40298 1.41155 Alpha virt. eigenvalues -- 1.54274 1.58649 1.61486 1.79236 1.83724 Alpha virt. eigenvalues -- 1.83857 1.86169 1.89281 1.89879 1.93396 Alpha virt. eigenvalues -- 1.96690 1.98084 2.06681 2.11305 2.23052 Alpha virt. eigenvalues -- 2.25432 2.28810 2.29374 2.32867 2.33645 Alpha virt. eigenvalues -- 2.38639 2.39355 2.40340 2.44220 2.45781 Alpha virt. eigenvalues -- 2.47717 2.51693 2.54608 2.55886 2.60205 Alpha virt. eigenvalues -- 2.66968 2.70930 2.71210 2.92311 2.98876 Alpha virt. eigenvalues -- 3.02711 3.13405 3.23098 3.23384 3.29933 Alpha virt. eigenvalues -- 3.40008 3.48266 3.62577 3.84352 4.14758 Alpha virt. eigenvalues -- 4.20493 4.36345 4.45760 4.71877 Beta occ. eigenvalues -- -10.21352 -10.19928 -10.19927 -10.17526 -10.17526 Beta occ. eigenvalues -- -6.72256 -0.82434 -0.74288 -0.67420 -0.57941 Beta occ. eigenvalues -- -0.53446 -0.50243 -0.42345 -0.42114 -0.41084 Beta occ. eigenvalues -- -0.37982 -0.33726 -0.30979 -0.30117 -0.25293 Beta virt. eigenvalues -- -0.13979 0.01377 0.02611 0.09075 0.13963 Beta virt. eigenvalues -- 0.15820 0.16333 0.17383 0.18544 0.22170 Beta virt. eigenvalues -- 0.25602 0.28099 0.30623 0.31145 0.41419 Beta virt. eigenvalues -- 0.41484 0.47426 0.48118 0.54009 0.55854 Beta virt. eigenvalues -- 0.57188 0.58645 0.58997 0.59579 0.60647 Beta virt. eigenvalues -- 0.61610 0.65792 0.66809 0.73757 0.79100 Beta virt. eigenvalues -- 0.81488 0.82622 0.84430 0.84708 0.85155 Beta virt. eigenvalues -- 0.91976 0.92997 0.95636 0.98749 1.05634 Beta virt. eigenvalues -- 1.07874 1.08396 1.17191 1.18450 1.18504 Beta virt. eigenvalues -- 1.29530 1.34532 1.36063 1.39869 1.40846 Beta virt. eigenvalues -- 1.42276 1.55526 1.59068 1.62789 1.79667 Beta virt. eigenvalues -- 1.84008 1.85242 1.86822 1.90135 1.90249 Beta virt. eigenvalues -- 1.94593 1.97397 1.98630 2.06818 2.13210 Beta virt. eigenvalues -- 2.23903 2.25939 2.29438 2.29717 2.33201 Beta virt. eigenvalues -- 2.33960 2.39078 2.39260 2.40495 2.45343 Beta virt. eigenvalues -- 2.45785 2.48011 2.52553 2.54792 2.56939 Beta virt. eigenvalues -- 2.60684 2.67447 2.71231 2.71810 2.92405 Beta virt. eigenvalues -- 2.99142 3.02964 3.13503 3.23135 3.23464 Beta virt. eigenvalues -- 3.30071 3.40284 3.48344 3.63265 3.84588 Beta virt. eigenvalues -- 4.15545 4.20619 4.37204 4.46281 4.72514 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820840 0.487910 -0.048173 -0.023664 0.577930 0.365539 2 C 0.487910 4.937040 0.487922 -0.034480 -0.034480 -0.053772 3 C -0.048173 0.487922 4.820843 0.577918 -0.023665 0.005160 4 C -0.023664 -0.034480 0.577918 4.867327 -0.022211 -0.000032 5 C 0.577930 -0.034480 -0.023665 -0.022211 4.867331 -0.041886 6 H 0.365539 -0.053772 0.005160 -0.000032 -0.041886 0.647778 7 H -0.042428 0.367104 -0.042429 0.005095 0.005095 -0.006595 8 H 0.005160 -0.053771 0.365539 -0.041886 -0.000032 -0.000146 9 H 0.000410 0.006684 -0.034569 0.356906 0.002430 0.000011 10 H 0.001238 0.001036 0.001238 -0.024646 -0.024647 -0.000127 11 H -0.034569 0.006684 0.000410 0.002430 0.356906 -0.010423 12 B -0.025934 -0.055567 -0.025935 0.472478 0.472470 0.006728 7 8 9 10 11 12 1 C -0.042428 0.005160 0.000410 0.001238 -0.034569 -0.025934 2 C 0.367104 -0.053771 0.006684 0.001036 0.006684 -0.055567 3 C -0.042429 0.365539 -0.034569 0.001238 0.000410 -0.025935 4 C 0.005095 -0.041886 0.356906 -0.024646 0.002430 0.472478 5 C 0.005095 -0.000032 0.002430 -0.024647 0.356906 0.472470 6 H -0.006595 -0.000146 0.000011 -0.000127 -0.010423 0.006728 7 H 0.622340 -0.006595 -0.000199 0.000007 -0.000199 0.000521 8 H -0.006595 0.647775 -0.010423 -0.000127 0.000011 0.006728 9 H -0.000199 -0.010423 0.642228 -0.001685 -0.000077 -0.044247 10 H 0.000007 -0.000127 -0.001685 0.753251 -0.001684 0.374395 11 H -0.000199 0.000011 -0.000077 -0.001684 0.642227 -0.044246 12 B 0.000521 0.006728 -0.044247 0.374395 -0.044246 3.721932 Mulliken atomic charges: 1 1 C -0.084257 2 C -0.062308 3 C -0.084259 4 C -0.135235 5 C -0.135242 6 H 0.087765 7 H 0.098282 8 H 0.087767 9 H 0.082530 10 H -0.078249 11 H 0.082530 12 B 0.140675 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003508 2 C 0.035974 3 C 0.003508 4 C -0.052704 5 C -0.052712 12 B 0.062426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C -0.157532 0.013548 0.000513 -0.000525 -0.018662 0.001389 2 C 0.013548 0.510928 0.013549 -0.014040 -0.014039 -0.000468 3 C 0.000513 0.013549 -0.157543 -0.018663 -0.000525 0.000032 4 C -0.000525 -0.014040 -0.018663 0.290058 -0.000573 -0.000047 5 C -0.018662 -0.014039 -0.000525 -0.000573 0.290018 -0.000060 6 H 0.001389 -0.000468 0.000032 -0.000047 -0.000060 0.003340 7 H 0.000447 0.002281 0.000447 -0.000090 -0.000090 0.000173 8 H 0.000032 -0.000468 0.001389 -0.000060 -0.000047 -0.000001 9 H -0.000068 -0.000023 0.000576 0.002366 0.000072 -0.000001 10 H 0.000023 -0.000037 0.000023 -0.000570 -0.000570 0.000003 11 H 0.000576 -0.000023 -0.000068 0.000072 0.002366 0.000331 12 B -0.004853 -0.010751 -0.004854 0.049638 0.049633 0.000070 7 8 9 10 11 12 1 C 0.000447 0.000032 -0.000068 0.000023 0.000576 -0.004853 2 C 0.002281 -0.000468 -0.000023 -0.000037 -0.000023 -0.010751 3 C 0.000447 0.001389 0.000576 0.000023 -0.000068 -0.004854 4 C -0.000090 -0.000060 0.002366 -0.000570 0.000072 0.049638 5 C -0.000090 -0.000047 0.000072 -0.000570 0.002366 0.049633 6 H 0.000173 -0.000001 -0.000001 0.000003 0.000331 0.000070 7 H -0.026206 0.000173 0.000006 0.000000 0.000006 -0.000011 8 H 0.000173 0.003341 0.000331 0.000003 -0.000001 0.000070 9 H 0.000006 0.000331 -0.017992 0.000060 0.000003 0.000167 10 H 0.000000 0.000003 0.000060 -0.018273 0.000060 0.005433 11 H 0.000006 -0.000001 0.000003 0.000060 -0.017990 0.000166 12 B -0.000011 0.000070 0.000167 0.005433 0.000166 0.186163 Mulliken atomic spin densities: 1 1 C -0.165111 2 C 0.500458 3 C -0.165123 4 C 0.307566 5 C 0.307524 6 H 0.004763 7 H -0.022865 8 H 0.004763 9 H -0.014503 10 H -0.013843 11 H -0.014501 12 B 0.270872 Sum of Mulliken atomic spin densities = 1.00000 APT atomic charges: 1 1 C -0.112910 2 C 0.233503 3 C -0.112935 4 C -0.124287 5 C -0.124298 6 H 0.003907 7 H 0.013398 8 H 0.003910 9 H 0.008222 10 H -0.192940 11 H 0.008223 12 B 0.396205 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.109002 2 C 0.246902 3 C -0.109025 4 C -0.116064 5 C -0.116075 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 B 0.203265 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 480.1083 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 1.7339 Z= -0.0001 Tot= 1.7339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.4140 YY= -35.5557 ZZ= -37.5177 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7485 YY= -0.3933 ZZ= -2.3552 XY= -0.0001 XZ= 0.0000 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0004 YYY= 21.6143 ZZZ= -0.0002 XYY= 0.0001 XXY= 2.6496 XXZ= -0.0005 XZZ= 0.0000 YZZ= 1.0833 YYZ= -0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3717 YYYY= -333.6242 ZZZZ= -39.3315 XXXY= 0.0000 XXXZ= -0.0001 YYYX= -0.0006 YYYZ= 0.0030 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -100.9441 XXZZ= -65.8318 YYZZ= -61.7092 XXYZ= 0.0010 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.877099905177D+02 E-N=-1.315993178778D+03 KE= 3.246679112728D+02 Exact polarizability: 74.130 0.000 80.186 0.000 0.000 24.846 Approx polarizability: 110.628 0.000 133.835 0.000 0.001 37.635 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.02430 -27.32031 -9.74856 -9.11307 2 C(13) 0.05177 58.19431 20.76517 19.41153 3 C(13) -0.02430 -27.32201 -9.74917 -9.11364 4 C(13) 0.02393 26.90436 9.60014 8.97433 5 C(13) 0.02393 26.90038 9.59872 8.97300 6 H(1) 0.00151 6.76327 2.41330 2.25599 7 H(1) -0.00732 -32.72934 -11.67864 -10.91733 8 H(1) 0.00151 6.76392 2.41354 2.25620 9 H(1) -0.00452 -20.19380 -7.20565 -6.73593 10 H(1) -0.00329 -14.71510 -5.25071 -4.90843 11 H(1) -0.00452 -20.19137 -7.20478 -6.73511 12 B(11) 0.00951 13.63803 4.86639 4.54916 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.055546 0.064050 -0.119596 2 Atom -0.255884 -0.238915 0.494799 3 Atom 0.055550 0.064055 -0.119605 4 Atom -0.142647 -0.155186 0.297833 5 Atom -0.142626 -0.155166 0.297792 6 Atom 0.005365 0.001108 -0.006473 7 Atom -0.034392 0.036520 -0.002128 8 Atom 0.005364 0.001110 -0.006473 9 Atom 0.020866 -0.017831 -0.003035 10 Atom -0.012537 0.016163 -0.003626 11 Atom 0.020864 -0.017829 -0.003035 12 Atom -0.057801 -0.067274 0.125075 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.005856 0.000000 0.000000 2 Atom 0.000000 0.000001 -0.000009 3 Atom -0.005857 -0.000001 -0.000001 4 Atom -0.002787 0.000014 -0.000029 5 Atom 0.002786 -0.000012 -0.000032 6 Atom 0.003986 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom -0.003986 0.000000 0.000000 9 Atom -0.013666 -0.000003 0.000001 10 Atom 0.000001 0.000000 -0.000005 11 Atom 0.013663 0.000003 0.000001 12 Atom 0.000001 -0.000002 0.000036 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.1196 -16.049 -5.727 -5.353 0.0000 0.0000 1.0000 1 C(13) Bbb 0.0526 7.053 2.517 2.353 0.8909 -0.4541 0.0000 Bcc 0.0670 8.995 3.210 3.001 0.4541 0.8909 0.0000 Baa -0.2559 -34.337 -12.252 -11.454 1.0000 0.0000 0.0000 2 C(13) Bbb -0.2389 -32.060 -11.440 -10.694 0.0000 1.0000 0.0000 Bcc 0.4948 66.397 23.692 22.148 0.0000 0.0000 1.0000 Baa -0.1196 -16.050 -5.727 -5.354 0.0000 0.0000 1.0000 3 C(13) Bbb 0.0526 7.054 2.517 2.353 0.8909 0.4541 0.0000 Bcc 0.0670 8.996 3.210 3.001 -0.4541 0.8909 0.0000 Baa -0.1558 -20.904 -7.459 -6.973 0.2076 0.9782 0.0001 4 C(13) Bbb -0.1421 -19.062 -6.802 -6.359 0.9782 -0.2076 0.0000 Bcc 0.2978 39.966 14.261 13.331 0.0000 -0.0001 1.0000 Baa -0.1558 -20.901 -7.458 -6.972 -0.2076 0.9782 0.0001 5 C(13) Bbb -0.1420 -19.060 -6.801 -6.358 0.9782 0.2076 0.0000 Bcc 0.2978 39.961 14.259 13.330 0.0000 -0.0001 1.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 6 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 -0.5143 0.8576 0.0000 Bcc 0.0078 4.138 1.476 1.380 0.8576 0.5143 0.0000 Baa -0.0344 -18.350 -6.548 -6.121 1.0000 0.0000 0.0000 7 H(1) Bbb -0.0021 -1.136 -0.405 -0.379 0.0000 0.0000 1.0000 Bcc 0.0365 19.486 6.953 6.500 0.0000 1.0000 0.0000 Baa -0.0065 -3.454 -1.232 -1.152 0.0000 0.0000 1.0000 8 H(1) Bbb -0.0013 -0.684 -0.244 -0.228 0.5144 0.8576 0.0000 Bcc 0.0078 4.137 1.476 1.380 0.8576 -0.5144 0.0000 Baa -0.0222 -11.829 -4.221 -3.946 0.3027 0.9531 0.0000 9 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 0.0001 0.0000 1.0000 Bcc 0.0252 13.448 4.799 4.486 0.9531 -0.3027 -0.0001 Baa -0.0125 -6.689 -2.387 -2.231 1.0000 0.0000 0.0000 10 H(1) Bbb -0.0036 -1.935 -0.690 -0.645 0.0000 0.0003 1.0000 Bcc 0.0162 8.624 3.077 2.877 0.0000 1.0000 -0.0003 Baa -0.0222 -11.827 -4.220 -3.945 -0.3026 0.9531 0.0000 11 H(1) Bbb -0.0030 -1.619 -0.578 -0.540 -0.0001 0.0000 1.0000 Bcc 0.0252 13.447 4.798 4.485 0.9531 0.3026 0.0001 Baa -0.0673 -11.518 -4.110 -3.842 -0.0001 1.0000 -0.0002 12 B(11) Bbb -0.0578 -9.896 -3.531 -3.301 1.0000 0.0001 0.0000 Bcc 0.1251 21.415 7.641 7.143 0.0000 0.0002 1.0000 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -12.8991 -0.0005 -0.0004 0.0009 10.8981 21.1130 Low frequencies --- 245.5648 344.4037 500.8253 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 -- 245.5648 344.4035 500.8249 Red. masses -- 2.0463 3.1064 2.0998 Frc consts -- 0.0727 0.2171 0.3103 IR Inten -- 1.4577 0.0000 1.8593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 0.16 2 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.17 3 6 0.00 0.00 -0.03 0.00 0.00 -0.22 0.00 0.00 0.16 4 6 0.00 0.00 -0.14 0.00 0.00 0.22 0.00 0.00 -0.09 5 6 0.00 0.00 -0.14 0.00 0.00 -0.22 0.00 0.00 -0.09 6 1 0.00 0.00 -0.08 0.00 0.00 0.48 0.00 0.00 0.37 7 1 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 -0.58 8 1 0.00 0.00 -0.08 0.00 0.00 -0.48 0.00 0.00 0.37 9 1 0.00 0.00 -0.29 0.00 0.00 0.41 0.00 0.00 -0.01 10 1 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.54 11 1 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 -0.01 12 5 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.03 4 5 6 A A A Frequencies -- 518.5447 560.2894 642.6055 Red. masses -- 6.3503 6.3140 1.1170 Frc consts -- 1.0060 1.1678 0.2718 IR Inten -- 2.9879 0.1531 23.5683 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.26 0.00 0.20 0.03 0.00 0.00 0.00 -0.05 2 6 0.19 0.00 0.00 0.00 0.32 0.00 0.00 0.00 -0.02 3 6 0.22 0.26 0.00 -0.20 0.03 0.00 0.00 0.00 -0.05 4 6 -0.22 0.21 0.00 -0.28 -0.01 0.00 0.00 0.00 -0.01 5 6 -0.22 -0.21 0.00 0.28 -0.01 0.00 0.00 0.00 -0.01 6 1 0.31 -0.12 0.00 0.03 -0.23 0.00 0.00 0.00 0.33 7 1 -0.16 0.00 0.00 0.00 0.32 0.00 0.00 0.00 0.50 8 1 0.31 0.12 0.00 -0.03 -0.23 0.00 0.00 0.00 0.33 9 1 -0.33 -0.04 0.00 -0.17 0.21 0.00 0.00 0.00 0.46 10 1 0.21 0.00 0.00 0.00 -0.38 0.00 0.00 0.00 0.34 11 1 -0.33 0.04 0.00 0.17 0.21 0.00 0.00 0.00 0.46 12 5 -0.21 0.00 0.00 0.00 -0.39 0.00 0.00 0.00 -0.06 7 8 9 A A A Frequencies -- 748.8230 836.6414 867.1729 Red. masses -- 1.2350 1.7338 3.4988 Frc consts -- 0.4080 0.7150 1.5502 IR Inten -- 0.0000 35.2028 8.1492 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 -0.03 -0.03 0.08 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.13 0.00 0.06 0.00 3 6 0.00 0.00 -0.06 0.00 0.00 -0.03 0.03 0.08 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.06 0.24 0.00 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.06 -0.24 0.00 0.00 6 1 0.00 0.00 -0.38 0.00 0.00 -0.30 0.05 0.21 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.51 0.00 0.06 0.00 8 1 0.00 0.00 0.38 0.00 0.00 -0.30 -0.05 0.21 0.00 9 1 0.00 0.00 0.58 0.00 0.00 0.10 0.40 0.33 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.69 0.00 -0.34 0.00 11 1 0.00 0.00 -0.58 0.00 0.00 0.10 -0.40 0.33 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 -0.32 0.00 10 11 12 A A A Frequencies -- 917.3693 935.3955 951.1399 Red. masses -- 1.4218 1.4976 5.7838 Frc consts -- 0.7050 0.7720 3.0828 IR Inten -- 0.9647 15.4158 4.4427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 0.00 0.00 0.04 0.27 -0.16 0.00 2 6 0.02 0.00 0.00 0.00 0.00 -0.14 0.00 0.28 0.00 3 6 -0.02 -0.06 0.00 0.00 0.00 0.04 -0.27 -0.16 0.00 4 6 -0.08 0.00 0.00 0.00 0.00 0.08 0.19 -0.12 0.00 5 6 -0.08 0.00 0.00 0.00 0.00 0.08 -0.19 -0.12 0.00 6 1 0.03 0.14 0.00 0.00 0.00 -0.15 0.23 -0.22 0.00 7 1 0.13 0.00 0.00 0.00 0.00 0.66 0.00 0.27 0.00 8 1 0.03 -0.14 0.00 0.00 0.00 -0.15 -0.23 -0.22 0.00 9 1 -0.13 -0.09 0.00 0.00 0.00 -0.42 0.30 0.14 0.00 10 1 0.92 0.00 0.00 0.00 0.00 0.34 0.00 0.27 0.00 11 1 -0.13 0.09 0.00 0.00 0.00 -0.42 -0.30 0.14 0.00 12 5 0.13 0.00 0.00 0.00 0.00 -0.10 0.00 0.26 0.00 13 14 15 A A A Frequencies -- 978.9211 1001.0812 1019.1213 Red. masses -- 2.8548 1.3294 1.3048 Frc consts -- 1.6118 0.7849 0.7985 IR Inten -- 0.3009 0.0000 0.5691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.00 0.00 0.00 0.00 -0.10 0.00 0.00 -0.09 2 6 0.00 0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 0.19 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 4 6 0.03 -0.09 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 5 6 -0.03 -0.09 0.00 0.00 0.00 0.07 0.00 0.00 0.07 6 1 -0.38 -0.26 0.00 0.00 0.00 0.58 0.00 0.00 0.55 7 1 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 8 1 0.38 -0.26 0.00 0.00 0.00 -0.58 0.00 0.00 0.55 9 1 -0.10 -0.39 0.00 0.00 0.00 0.38 0.00 0.00 -0.39 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 11 1 0.10 -0.39 0.00 0.00 0.00 -0.38 0.00 0.00 -0.39 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1102.5549 1160.3758 1193.2180 Red. masses -- 1.4222 1.3487 1.1571 Frc consts -- 1.0186 1.0699 0.9706 IR Inten -- 7.7153 2.2123 4.6281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.05 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.13 0.00 0.00 0.09 0.00 0.00 0.00 -0.02 0.00 3 6 -0.06 -0.02 0.00 -0.05 0.04 0.00 0.04 -0.05 0.00 4 6 -0.05 0.06 0.00 0.04 -0.02 0.00 -0.02 0.05 0.00 5 6 -0.05 -0.06 0.00 0.04 0.02 0.00 0.02 0.05 0.00 6 1 0.04 0.19 0.00 -0.28 -0.39 0.00 -0.27 -0.40 0.00 7 1 0.52 0.00 0.00 0.61 0.00 0.00 0.00 -0.02 0.00 8 1 0.04 -0.19 0.00 -0.28 0.39 0.00 0.27 -0.40 0.00 9 1 0.16 0.51 0.00 -0.02 -0.16 0.00 0.18 0.47 0.00 10 1 -0.24 0.00 0.00 0.28 0.00 0.00 0.00 0.03 0.00 11 1 0.16 -0.51 0.00 -0.02 0.16 0.00 -0.18 0.47 0.00 12 5 0.04 0.00 0.00 -0.10 0.00 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 1231.2886 1336.4838 1416.2048 Red. masses -- 1.7093 3.3367 1.5739 Frc consts -- 1.5268 3.5115 1.8598 IR Inten -- 15.6466 21.2896 8.0766 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 0.00 0.09 0.15 0.00 0.09 0.09 0.00 2 6 -0.03 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 3 6 0.03 -0.04 0.00 0.09 -0.15 0.00 0.09 -0.09 0.00 4 6 0.06 -0.01 0.00 0.05 0.21 0.00 -0.09 -0.02 0.00 5 6 0.06 0.01 0.00 0.05 -0.21 0.00 -0.09 0.02 0.00 6 1 0.04 0.06 0.00 0.02 0.04 0.00 -0.32 -0.52 0.00 7 1 -0.27 0.00 0.00 0.80 0.00 0.00 -0.14 0.00 0.00 8 1 0.04 -0.06 0.00 0.02 -0.04 0.00 -0.32 0.52 0.00 9 1 0.26 0.41 0.00 -0.15 -0.20 0.00 0.05 0.29 0.00 10 1 0.62 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 11 1 0.26 -0.41 0.00 -0.15 0.20 0.00 0.05 -0.29 0.00 12 5 -0.24 0.00 0.00 -0.09 0.00 0.00 0.07 0.00 0.00 22 23 24 A A A Frequencies -- 1446.2820 1540.9729 1598.1182 Red. masses -- 1.6403 2.7065 5.0167 Frc consts -- 2.0216 3.7866 7.5490 IR Inten -- 39.1507 1.2720 0.0084 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.03 0.00 -0.09 0.12 0.00 0.08 0.31 0.00 2 6 0.00 -0.05 0.00 0.24 0.00 0.00 0.00 -0.13 0.00 3 6 -0.09 0.03 0.00 -0.09 -0.12 0.00 -0.08 0.31 0.00 4 6 0.08 0.11 0.00 0.05 0.15 0.00 -0.02 -0.26 0.00 5 6 -0.08 0.11 0.00 0.05 -0.15 0.00 0.02 -0.26 0.00 6 1 -0.23 -0.46 0.00 -0.23 -0.05 0.00 -0.36 -0.35 0.00 7 1 0.00 -0.07 0.00 -0.77 0.00 0.00 0.00 -0.14 0.00 8 1 0.23 -0.46 0.00 -0.23 0.05 0.00 0.36 -0.35 0.00 9 1 -0.17 -0.42 0.00 -0.14 -0.23 0.00 0.18 0.13 0.00 10 1 0.00 -0.08 0.00 -0.08 0.00 0.00 0.00 0.10 0.00 11 1 0.17 -0.42 0.00 -0.14 0.23 0.00 -0.18 0.13 0.00 12 5 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.09 0.00 25 26 27 A A A Frequencies -- 2636.5349 3146.0409 3149.2480 Red. masses -- 1.0972 1.0838 1.0853 Frc consts -- 4.4935 6.3201 6.3416 IR Inten -- 182.1994 17.5588 0.0689 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 4 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 5 6 0.00 0.00 0.00 0.03 0.01 0.00 0.04 0.02 0.00 6 1 0.00 0.00 0.00 0.44 -0.29 0.00 0.42 -0.28 0.00 7 1 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.44 -0.29 0.00 0.42 0.28 0.00 9 1 0.01 -0.01 0.00 0.38 -0.18 0.00 -0.44 0.21 0.00 10 1 0.00 1.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.01 -0.01 0.00 -0.38 -0.18 0.00 -0.44 -0.21 0.00 12 5 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3165.1142 3167.5845 3186.1124 Red. masses -- 1.0909 1.0941 1.0944 Frc consts -- 6.4387 6.4679 6.5455 IR Inten -- 6.6863 65.8798 21.4821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.04 0.03 0.00 0.03 -0.02 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 3 6 -0.02 -0.02 0.00 -0.04 -0.03 0.00 -0.03 -0.02 0.00 4 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.01 0.00 5 6 0.04 0.02 0.00 -0.04 -0.02 0.00 0.01 0.01 0.00 6 1 -0.27 0.18 0.00 0.40 -0.27 0.00 -0.28 0.18 0.00 7 1 0.00 -0.43 0.00 -0.01 0.00 0.00 0.00 0.86 0.00 8 1 0.27 0.18 0.00 0.40 0.27 0.00 0.28 0.18 0.00 9 1 0.49 -0.23 0.00 0.46 -0.22 0.00 0.12 -0.06 0.00 10 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 11 1 -0.49 -0.23 0.00 0.46 0.22 0.00 -0.12 -0.06 0.00 12 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 77.05626 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 320.27616 352.61322 672.88938 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.27043 0.24563 0.12872 Rotational constants (GHZ): 5.63495 5.11819 2.68208 Zero-point vibrational energy 248488.5 (Joules/Mol) 59.39018 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 353.31 495.52 720.57 746.07 806.13 (Kelvin) 924.56 1077.39 1203.74 1247.67 1319.89 1345.82 1368.48 1408.45 1440.33 1466.29 1586.33 1669.52 1716.77 1771.55 1922.90 2037.60 2080.87 2217.11 2299.33 3793.38 4526.45 4531.06 4553.89 4557.44 4584.10 Zero-point correction= 0.094644 (Hartree/Particle) Thermal correction to Energy= 0.099676 Thermal correction to Enthalpy= 0.100620 Thermal correction to Gibbs Free Energy= 0.066040 Sum of electronic and zero-point Energies= -218.861453 Sum of electronic and thermal Energies= -218.856421 Sum of electronic and thermal Enthalpies= -218.855477 Sum of electronic and thermal Free Energies= -218.890057 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.548 19.556 72.781 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.833 Vibrational 60.770 13.595 6.629 Vibration 1 0.660 1.770 1.762 Vibration 2 0.723 1.587 1.192 Vibration 3 0.856 1.248 0.656 Vibration 4 0.874 1.209 0.613 Vibration 5 0.916 1.117 0.523 Q Log10(Q) Ln(Q) Total Bot 0.420565D-30 -30.376167 -69.943709 Total V=0 0.143576D+14 13.157082 30.295301 Vib (Bot) 0.801505D-43 -43.096094 -99.232423 Vib (Bot) 1 0.796445D+00 -0.098844 -0.227597 Vib (Bot) 2 0.537643D+00 -0.269506 -0.620561 Vib (Bot) 3 0.327925D+00 -0.484226 -1.114972 Vib (Bot) 4 0.311698D+00 -0.506267 -1.165722 Vib (Bot) 5 0.277319D+00 -0.557021 -1.282588 Vib (V=0) 0.273625D+01 0.437155 1.006587 Vib (V=0) 1 0.144039D+01 0.158479 0.364911 Vib (V=0) 2 0.123421D+01 0.091388 0.210428 Vib (V=0) 3 0.109794D+01 0.040579 0.093437 Vib (V=0) 4 0.108920D+01 0.037107 0.085443 Vib (V=0) 5 0.107176D+01 0.030096 0.069299 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.986802D+05 4.994230 11.499639 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000097161 -0.000085011 0.000001953 2 6 -0.000007630 0.000073756 -0.000004501 3 6 0.000103898 -0.000074115 0.000001447 4 6 0.000093371 -0.000113865 0.000001191 5 6 -0.000085637 -0.000103670 0.000000015 6 1 0.000066308 0.000011996 0.000000855 7 1 0.000000890 0.000011967 0.000000874 8 1 -0.000066885 0.000010525 0.000000737 9 1 -0.000043870 -0.000007965 -0.000002257 10 1 0.000000693 -0.000099980 0.000001622 11 1 0.000043313 -0.000009157 -0.000001970 12 5 -0.000007290 0.000385518 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000385518 RMS 0.000083358 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 --- 0.00454 0.01160 0.01807 0.02466 0.03564 Eigenvalues --- 0.04833 0.05324 0.05686 0.05741 0.05793 Eigenvalues --- 0.07636 0.08245 0.08255 0.14699 0.17356 Eigenvalues --- 0.17676 0.18193 0.18394 0.25360 0.33375 Eigenvalues --- 0.35651 0.52885 0.57919 0.74504 0.77096 Eigenvalues --- 0.90860 0.93946 0.98006 1.14418 1.22238 Angle between quadratic step and forces= 52.11 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000031 -0.000005 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.35965 -0.00010 0.00000 -0.00009 -0.00009 -2.35975 Y1 -1.26855 -0.00009 0.00000 -0.00018 -0.00015 -1.26870 Z1 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 X2 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00003 Y2 -2.54742 0.00007 0.00000 0.00019 0.00022 -2.54720 Z2 -0.00003 0.00000 0.00000 0.00003 0.00002 0.00000 X3 2.35968 0.00010 0.00000 0.00010 0.00010 2.35978 Y3 -1.26851 -0.00007 0.00000 -0.00017 -0.00014 -1.26865 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 2.47996 0.00009 0.00000 0.00008 0.00008 2.48005 Y4 1.33013 -0.00011 0.00000 -0.00015 -0.00012 1.33000 Z4 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 X5 -2.48001 -0.00009 0.00000 -0.00007 -0.00007 -2.48008 Y5 1.33006 -0.00010 0.00000 -0.00015 -0.00012 1.32994 Z5 0.00006 0.00000 0.00000 -0.00007 -0.00008 -0.00002 X6 -4.06550 0.00007 0.00000 0.00034 0.00034 -4.06515 Y6 -2.41923 0.00001 0.00000 -0.00049 -0.00046 -2.41969 Z6 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 X7 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 Y7 -4.60287 0.00001 0.00000 0.00020 0.00023 -4.60264 Z7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 X8 4.06558 -0.00007 0.00000 -0.00036 -0.00036 4.06521 Y8 -2.41911 0.00001 0.00000 -0.00051 -0.00048 -2.41959 Z8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 X9 4.34517 -0.00004 0.00000 -0.00003 -0.00003 4.34515 Y9 2.20000 -0.00001 0.00000 -0.00015 -0.00012 2.19988 Z9 0.00017 0.00000 0.00000 -0.00018 -0.00018 -0.00001 X10 -0.00007 0.00000 0.00000 0.00001 0.00001 -0.00006 Y10 5.14716 -0.00010 0.00000 0.00037 0.00040 5.14756 Z10 -0.00035 0.00000 0.00000 0.00033 0.00032 -0.00003 X11 -4.34522 0.00004 0.00000 0.00002 0.00002 -4.34520 Y11 2.19992 -0.00001 0.00000 -0.00018 -0.00015 2.19977 Z11 0.00017 0.00000 0.00000 -0.00019 -0.00019 -0.00002 X12 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 Y12 2.88798 0.00039 0.00000 0.00085 0.00088 2.88887 Z12 -0.00006 0.00000 0.00000 0.00005 0.00004 -0.00002 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-2.214320D-07 Optimization completed. -- Stationary point found. 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.00000226,-0.00000069,0.00009998,-0.00000162,-0.00004331,0.00000916,0. 00000197,0.00000729,-0.00038552,-0.00000004|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 7 minutes 54.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 24 22:12:12 2013.