Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Aromatciity/boratabenzene/Gau-1925.inp" -scrdir="/Users/yf1411/Documents/Aromatciity/boratabenzene/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 1949. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 28-Jan-2014 ****************************************** %chk=boratabenzene_FREQ.chk ----------------------------------------- # freq b3lyp/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=-5,140=1/1,2,3; 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- Optimisation --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 1.21954 0.67703 0. C 0.00001 1.37508 0.00001 C -1.21953 0.67705 -0.00001 C -1.27785 -0.72053 -0.00001 C 1.27784 -0.72055 0. H 2.14197 1.27069 0. H 0.00002 2.46664 0.00001 H -2.14195 1.27072 -0.00001 H -2.28248 -1.16065 -0.00002 H -0.00002 -2.75133 0.00001 H 2.28246 -1.1607 0. B -0.00002 -1.53277 0.00002 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 1.219544 0.677031 0.000000 2 6 0 0.000012 1.375077 0.000006 3 6 0 -1.219529 0.677053 -0.000009 4 6 0 -1.277853 -0.720530 -0.000009 5 6 0 1.277839 -0.720550 -0.000001 6 1 0 2.141972 1.270685 0.000001 7 1 0 0.000024 2.466640 0.000011 8 1 0 -2.141949 1.270720 -0.000014 9 1 0 -2.282483 -1.160648 -0.000015 10 1 0 -0.000015 -2.751329 0.000006 11 1 0 2.282455 -1.160699 -0.000002 12 5 0 -0.000016 -1.532772 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405178 0.000000 3 C 2.439073 1.405175 0.000000 4 C 2.861847 2.454487 1.398799 0.000000 5 C 1.398796 2.454485 2.861842 2.555692 0.000000 6 H 1.096950 2.144502 3.413515 3.957290 2.170655 7 H 2.165624 1.091563 2.165625 3.433806 3.433801 8 H 3.413518 2.144502 1.096950 2.170654 3.957285 9 H 3.954903 3.411698 2.122973 1.096807 3.587420 10 H 3.638815 4.126406 3.638821 2.399378 2.399370 11 H 2.122977 3.411701 3.954899 3.587414 1.096806 12 B 2.523996 2.907849 2.523993 1.514135 1.514139 6 7 8 9 10 6 H 0.000000 7 H 2.453212 0.000000 8 H 4.283921 2.453217 0.000000 9 H 5.048483 4.285680 2.435426 0.000000 10 H 4.556831 5.217969 4.556837 2.782072 0.000000 11 H 2.435439 4.285683 5.048480 4.564938 2.782045 12 B 3.528099 3.999412 3.528094 2.312603 1.218557 11 12 11 H 0.000000 12 B 2.312599 0.000000 Stoichiometry C5H6B(1-) 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 -1.219544 0.677031 0.000000 2 6 0 -0.000012 1.375077 -0.000006 3 6 0 1.219529 0.677053 0.000009 4 6 0 1.277853 -0.720530 0.000009 5 6 0 -1.277839 -0.720550 0.000001 6 1 0 -2.141972 1.270685 -0.000001 7 1 0 -0.000024 2.466640 -0.000011 8 1 0 2.141949 1.270720 0.000014 9 1 0 2.282483 -1.160648 0.000015 10 1 0 0.000015 -2.751329 -0.000006 11 1 0 -2.282455 -1.160699 0.000002 12 5 0 0.000016 -1.532772 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5100676 5.3404389 2.7119637 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 188.3688578244 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 1.04D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27364700. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020530456 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 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=27303627. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 1.12D+02 7.56D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 1.97D+01 1.64D+00. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 1.29D-01 8.88D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 2.85D-04 4.11D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 2.50D-07 9.11D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D-10 3.53D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.84D-13 7.55D-08. 1 vectors produced by pass 7 Test12= 5.33D-15 2.56D-09 XBig12= 1.65D-16 2.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 210 with 39 vectors. Isotropic polarizability for W= 0.000000 65.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -9.98371 -9.98370 -9.97445 -9.94512 -9.94511 Alpha occ. eigenvalues -- -6.47352 -0.60436 -0.51955 -0.46081 -0.36650 Alpha occ. eigenvalues -- -0.32168 -0.28948 -0.20934 -0.20377 -0.18997 Alpha occ. eigenvalues -- -0.16884 -0.13210 -0.09168 -0.08373 -0.03494 Alpha occ. eigenvalues -- 0.01096 Alpha virt. eigenvalues -- 0.21471 0.23248 0.26833 0.31518 0.33511 Alpha virt. eigenvalues -- 0.35284 0.35781 0.37024 0.41016 0.45224 Alpha virt. eigenvalues -- 0.48958 0.50922 0.51674 0.61214 0.61781 Alpha virt. eigenvalues -- 0.67922 0.69088 0.73801 0.76094 0.78822 Alpha virt. eigenvalues -- 0.80228 0.80420 0.81752 0.82596 0.83736 Alpha virt. eigenvalues -- 0.85614 0.86862 0.93698 0.98935 1.00622 Alpha virt. eigenvalues -- 1.01161 1.03242 1.03473 1.05597 1.11354 Alpha virt. eigenvalues -- 1.13414 1.16340 1.18822 1.26626 1.28274 Alpha virt. eigenvalues -- 1.30645 1.39422 1.39747 1.40915 1.48832 Alpha virt. eigenvalues -- 1.55975 1.58317 1.61775 1.62223 1.63726 Alpha virt. eigenvalues -- 1.75578 1.84649 1.86818 2.00416 2.06996 Alpha virt. eigenvalues -- 2.07252 2.08979 2.11655 2.11764 2.15267 Alpha virt. eigenvalues -- 2.18616 2.20393 2.28171 2.36345 2.45620 Alpha virt. eigenvalues -- 2.48199 2.50345 2.52048 2.53011 2.53658 Alpha virt. eigenvalues -- 2.58790 2.59183 2.60326 2.66643 2.66844 Alpha virt. eigenvalues -- 2.67680 2.73895 2.74832 2.77912 2.81027 Alpha virt. eigenvalues -- 2.88095 2.91976 2.93100 3.13314 3.19481 Alpha virt. eigenvalues -- 3.24182 3.31672 3.41496 3.42244 3.50865 Alpha virt. eigenvalues -- 3.61992 3.66296 3.86817 4.07546 4.38386 Alpha virt. eigenvalues -- 4.41712 4.61094 4.68161 4.95132 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.860358 0.528414 -0.039750 -0.031091 0.574410 0.322490 2 C 0.528414 4.990298 0.528417 -0.037433 -0.037433 -0.070266 3 C -0.039750 0.528417 4.860358 0.574407 -0.031092 0.007305 4 C -0.031091 -0.037433 0.574407 4.812717 -0.011745 0.000213 5 C 0.574410 -0.037433 -0.031092 -0.011745 4.812720 -0.052697 6 H 0.322490 -0.070266 0.007305 0.000213 -0.052697 0.836433 7 H -0.054918 0.340012 -0.054918 0.006201 0.006201 -0.009967 8 H 0.007305 -0.070266 0.322490 -0.052697 0.000213 -0.000270 9 H 0.000827 0.008773 -0.043554 0.310715 0.003113 0.000018 10 H 0.001129 0.001589 0.001129 -0.026267 -0.026268 -0.000189 11 H -0.043555 0.008773 0.000827 0.003113 0.310716 -0.016085 12 B -0.017361 -0.078093 -0.017361 0.559736 0.559732 0.009118 7 8 9 10 11 12 1 C -0.054918 0.007305 0.000827 0.001129 -0.043555 -0.017361 2 C 0.340012 -0.070266 0.008773 0.001589 0.008773 -0.078093 3 C -0.054918 0.322490 -0.043554 0.001129 0.000827 -0.017361 4 C 0.006201 -0.052697 0.310715 -0.026267 0.003113 0.559736 5 C 0.006201 0.000213 0.003113 -0.026268 0.310716 0.559732 6 H -0.009967 -0.000270 0.000018 -0.000189 -0.016085 0.009118 7 H 0.803730 -0.009967 -0.000282 0.000012 -0.000282 0.000674 8 H -0.009967 0.836432 -0.016085 -0.000189 0.000018 0.009118 9 H -0.000282 -0.016085 0.840632 -0.002387 -0.000154 -0.060618 10 H 0.000012 -0.000189 -0.002387 0.957670 -0.002387 0.320837 11 H -0.000282 0.000018 -0.000154 -0.002387 0.840631 -0.060617 12 B 0.000674 0.009118 -0.060618 0.320837 -0.060617 3.844422 Mulliken charges: 1 1 C -0.108257 2 C -0.112785 3 C -0.108257 4 C -0.107868 5 C -0.107869 6 H -0.026102 7 H -0.026494 8 H -0.026102 9 H -0.041000 10 H -0.224678 11 H -0.040999 12 B -0.069587 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.134359 2 C -0.139279 3 C -0.134359 4 C -0.148868 5 C -0.148868 12 B -0.294266 APT charges: 1 1 C 0.135118 2 C -0.261502 3 C 0.135120 4 C -0.221539 5 C -0.221537 6 H -0.095737 7 H -0.072789 8 H -0.095737 9 H -0.093093 10 H -0.278522 11 H -0.093093 12 B 0.163312 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039380 2 C -0.334290 3 C 0.039383 4 C -0.314633 5 C -0.314630 12 B -0.115210 Electronic spatial extent (au): = 498.9069 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 2.8449 Z= 0.0000 Tot= 2.8449 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8554 YY= -49.9595 ZZ= -41.9735 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4074 YY= -4.6967 ZZ= 3.2893 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 28.3825 ZZZ= 0.0000 XYY= -0.0002 XXY= 4.6357 XXZ= 0.0000 XZZ= 0.0000 YZZ= 2.6203 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7687 YYYY= -431.1244 ZZZZ= -47.1664 XXXY= 0.0002 XXXZ= -0.0005 YYYX= 0.0005 YYYZ= -0.0006 ZZZX= -0.0006 ZZZY= -0.0003 XXYY= -124.8702 XXZZ= -70.9438 YYZZ= -73.2486 XXYZ= -0.0001 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.883688578244D+02 E-N=-8.921689045178D+02 KE= 2.169331214717D+02 Exact polarizability: 83.373 0.000 86.211 0.000 0.000 26.844 Approx polarizability: 136.495 0.000 142.537 0.000 0.000 40.286 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 --- -7.8764 0.0002 0.0003 0.0005 9.2958 9.7791 Low frequencies --- 371.4522 404.1650 565.1770 Diagonal vibrational polarizability: 1.9697686 3.0020283 2.8338862 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 -- 371.4522 404.1648 565.1769 Red. masses -- 2.6865 3.2205 5.7645 Frc consts -- 0.2184 0.3099 1.0849 IR Inten -- 2.3136 0.0000 0.1571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 -0.22 0.00 2 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 -0.22 0.23 0.22 0.00 4 6 0.00 0.00 -0.14 0.00 0.00 0.23 -0.22 0.21 0.00 5 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 -0.21 0.00 6 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 -0.08 0.00 7 1 0.00 0.00 0.37 0.00 0.00 0.00 -0.21 0.00 0.00 8 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 10 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 11 1 0.00 0.00 -0.35 0.00 0.00 -0.36 -0.34 0.06 0.00 12 5 0.00 0.00 0.25 0.00 0.00 0.00 -0.17 0.00 0.00 4 5 6 A A A Frequencies -- 568.5026 607.4586 710.6429 Red. masses -- 6.2904 1.4170 2.2922 Frc consts -- 1.1978 0.3081 0.6820 IR Inten -- 0.0914 11.3856 3.2591 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 2 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 -0.14 3 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.18 4 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 5 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 -0.09 6 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 7 1 0.00 0.32 0.00 0.00 0.00 -0.27 0.00 0.00 -0.58 8 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 -0.08 9 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 10 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 -0.19 11 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 -0.50 12 5 0.00 -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 0.13 7 8 9 A A A Frequencies -- 756.6758 814.0117 873.4266 Red. masses -- 1.2409 1.2462 1.4381 Frc consts -- 0.4186 0.4865 0.6464 IR Inten -- 7.3488 0.0000 27.8251 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 2 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 4 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.06 5 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 6 1 0.00 0.00 -0.09 0.00 0.00 -0.42 0.00 0.00 -0.28 7 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.19 8 1 0.00 0.00 -0.09 0.00 0.00 0.42 0.00 0.00 -0.28 9 1 0.00 0.00 0.28 0.00 0.00 0.56 0.00 0.00 -0.29 10 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 11 1 0.00 0.00 0.28 0.00 0.00 -0.56 0.00 0.00 -0.29 12 5 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.17 10 11 12 A A A Frequencies -- 905.8537 917.2913 950.6691 Red. masses -- 3.5328 1.2946 6.0010 Frc consts -- 1.7080 0.6418 3.1955 IR Inten -- 0.1175 0.8753 0.3346 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 2 6 0.00 0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 3 6 0.02 0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 4 6 0.25 -0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 5 6 -0.25 -0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 6 1 0.04 0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.00 7 1 0.00 0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 8 1 -0.04 0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 0.00 9 1 0.43 0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.00 10 1 0.00 -0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 11 1 -0.43 0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 0.00 12 5 0.00 -0.28 0.00 0.10 0.00 0.00 0.00 0.32 0.00 13 14 15 A A A Frequencies -- 951.0480 960.3142 1012.2910 Red. masses -- 1.3069 1.1659 2.3555 Frc consts -- 0.6965 0.6335 1.4222 IR Inten -- 0.0000 1.7704 3.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.00 0.00 -0.06 -0.13 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.25 0.00 3 6 0.00 0.00 0.09 0.00 0.00 -0.06 0.13 0.00 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.05 0.02 -0.10 0.00 5 6 0.00 0.00 0.08 0.00 0.00 0.05 -0.02 -0.10 0.00 6 1 0.00 0.00 0.53 0.00 0.00 0.53 -0.31 -0.25 0.00 7 1 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.26 0.00 8 1 0.00 0.00 -0.53 0.00 0.00 0.53 0.31 -0.25 0.00 9 1 0.00 0.00 0.45 0.00 0.00 -0.38 -0.14 -0.48 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.05 0.00 11 1 0.00 0.00 -0.45 0.00 0.00 -0.38 0.14 -0.48 0.00 12 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.05 0.00 16 17 18 A A A Frequencies -- 1084.5160 1175.1034 1179.6570 Red. masses -- 1.3611 1.0800 1.1586 Frc consts -- 0.9432 0.8787 0.9499 IR Inten -- 3.3268 0.9305 1.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.00 -0.03 -0.03 0.00 0.05 0.05 0.00 2 6 -0.09 0.00 0.00 0.05 0.00 0.00 0.00 0.01 0.00 3 6 0.04 0.04 0.00 -0.03 0.03 0.00 -0.05 0.05 0.00 4 6 0.04 -0.08 0.00 0.00 0.02 0.00 0.01 -0.04 0.00 5 6 0.04 0.08 0.00 0.00 -0.02 0.00 -0.01 -0.04 0.00 6 1 -0.08 -0.24 0.00 -0.24 -0.37 0.00 0.31 0.45 0.00 7 1 -0.43 0.00 0.00 0.72 0.00 0.00 0.00 0.01 0.00 8 1 -0.08 0.24 0.00 -0.24 0.37 0.00 -0.31 0.45 0.00 9 1 -0.15 -0.52 0.00 -0.08 -0.18 0.00 -0.15 -0.42 0.00 10 1 0.25 0.00 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 11 1 -0.15 0.52 0.00 -0.08 0.18 0.00 0.15 -0.41 0.00 12 5 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 19 20 21 A A A Frequencies -- 1227.3783 1333.0327 1448.6228 Red. masses -- 2.3715 2.2900 1.9953 Frc consts -- 2.1049 2.3976 2.4670 IR Inten -- 1.3835 30.6482 9.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 0.02 0.09 0.00 0.08 -0.01 0.00 2 6 -0.05 0.00 0.00 -0.16 0.00 0.00 0.00 -0.04 0.00 3 6 0.04 -0.06 0.00 0.02 -0.09 0.00 -0.08 -0.01 0.00 4 6 0.09 0.02 0.00 0.08 0.17 0.00 0.09 0.16 0.00 5 6 0.09 -0.02 0.00 0.08 -0.17 0.00 -0.09 0.15 0.00 6 1 -0.12 -0.21 0.00 0.18 0.36 0.00 -0.15 -0.38 0.00 7 1 0.07 0.00 0.00 0.31 0.00 0.00 0.00 -0.06 0.00 8 1 -0.12 0.21 0.00 0.18 -0.36 0.00 0.15 -0.38 0.00 9 1 0.24 0.35 0.00 -0.19 -0.43 0.00 -0.19 -0.49 0.00 10 1 0.62 0.00 0.00 -0.16 0.00 0.00 0.00 -0.13 0.00 11 1 0.24 -0.35 0.00 -0.19 0.43 0.00 0.19 -0.49 0.00 12 5 -0.32 0.00 0.00 -0.05 0.00 0.00 0.00 -0.10 0.00 22 23 24 A A A Frequencies -- 1463.3141 1564.4485 1592.2767 Red. masses -- 2.0577 4.1927 4.2807 Frc consts -- 2.5960 6.0460 6.3945 IR Inten -- 13.8697 7.3036 40.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 2 6 -0.05 0.00 0.00 0.38 0.00 0.00 0.00 -0.17 0.00 3 6 -0.05 0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 4 6 0.04 -0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 5 6 0.04 0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 6 1 0.33 0.40 0.00 -0.06 0.21 0.00 -0.34 -0.46 0.00 7 1 0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 8 1 0.33 -0.40 0.00 -0.06 -0.21 0.00 0.34 -0.46 0.00 9 1 0.09 -0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 10 1 0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 11 1 0.09 0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 12 5 -0.08 0.00 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 25 26 27 A A A Frequencies -- 2446.5402 3028.0936 3030.3508 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8608 5.8287 5.8568 IR Inten -- 368.3600 107.6715 0.0220 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 -0.01 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 -0.01 0.00 0.00 0.45 -0.28 0.00 0.43 -0.27 0.00 7 1 0.00 0.00 0.00 0.00 0.18 0.00 0.00 0.00 0.00 8 1 0.01 0.00 0.00 -0.45 -0.28 0.00 0.43 0.27 0.00 9 1 0.02 -0.02 0.00 0.40 -0.18 0.00 -0.44 0.20 0.00 10 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 11 1 -0.02 -0.02 0.00 -0.40 -0.18 0.00 -0.44 -0.20 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 -- 3060.4707 3062.0837 3116.5941 Red. masses -- 1.0928 1.0886 1.0927 Frc consts -- 6.0305 6.0137 6.2536 IR Inten -- 379.6347 10.7886 111.9476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.08 0.00 3 6 -0.04 -0.02 0.00 -0.03 -0.02 0.00 -0.02 -0.01 0.00 4 6 -0.04 0.02 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 5 6 -0.04 -0.02 0.00 0.04 0.02 0.00 0.01 0.00 0.00 6 1 0.41 -0.26 0.00 -0.34 0.21 0.00 -0.19 0.12 0.00 7 1 -0.01 0.00 0.00 0.00 -0.30 0.00 0.00 0.94 0.00 8 1 0.41 0.26 0.00 0.34 0.21 0.00 0.19 0.12 0.00 9 1 0.47 -0.21 0.00 0.50 -0.22 0.00 0.08 -0.04 0.00 10 1 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 11 1 0.47 0.21 0.00 -0.50 -0.22 0.00 -0.08 -0.04 0.00 12 5 0.00 0.00 0.00 0.00 0.01 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 -- 327.53522 337.93874 665.47396 X 1.00000 0.00002 0.00000 Y -0.00002 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26444 0.25630 0.13015 Rotational constants (GHZ): 5.51007 5.34044 2.71196 Zero-point vibrational energy 246319.8 (Joules/Mol) 58.87185 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.44 581.50 813.16 817.95 874.00 (Kelvin) 1022.46 1088.69 1171.18 1256.66 1303.32 1319.78 1367.80 1368.34 1381.68 1456.46 1560.37 1690.71 1697.26 1765.92 1917.93 2084.24 2105.38 2250.89 2290.93 3520.02 4356.75 4359.99 4403.33 4405.65 4484.08 Zero-point correction= 0.093818 (Hartree/Particle) Thermal correction to Energy= 0.098520 Thermal correction to Enthalpy= 0.099465 Thermal correction to Gibbs Free Energy= 0.066172 Sum of electronic and zero-point Energies= -218.926712 Sum of electronic and thermal Energies= -218.922010 Sum of electronic and thermal Enthalpies= -218.921066 Sum of electronic and thermal Free Energies= -218.954358 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.823 18.844 70.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.045 12.882 5.327 Vibration 1 0.743 1.531 1.074 Vibration 2 0.769 1.461 0.947 Vibration 3 0.921 1.107 0.514 Vibration 4 0.925 1.099 0.507 Vibration 5 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.365547D-30 -30.437056 -70.083912 Total V=0 0.520309D+13 12.716262 29.280274 Vib (Bot) 0.141520D-42 -42.849183 -98.663891 Vib (Bot) 1 0.489641D+00 -0.310122 -0.714082 Vib (Bot) 2 0.439651D+00 -0.356892 -0.821775 Vib (Bot) 3 0.273610D+00 -0.562868 -1.296053 Vib (Bot) 4 0.271121D+00 -0.566837 -1.305190 Vib (Bot) 5 0.243923D+00 -0.612747 -1.410902 Vib (V=0) 0.201435D+01 0.304135 0.700296 Vib (V=0) 1 0.119982D+01 0.079116 0.182172 Vib (V=0) 2 0.116580D+01 0.066625 0.153410 Vib (V=0) 3 0.106997D+01 0.029370 0.067628 Vib (V=0) 4 0.106878D+01 0.028887 0.066514 Vib (V=0) 5 0.105633D+01 0.023798 0.054797 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971538D+05 4.987460 11.484051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014470 -0.000002325 0.000000636 2 6 0.000001452 0.000076684 -0.000001062 3 6 -0.000016247 -0.000004207 0.000000831 4 6 0.000075895 -0.000049375 0.000001470 5 6 -0.000077581 -0.000052123 0.000001483 6 1 -0.000017479 -0.000025222 -0.000000114 7 1 -0.000000246 -0.000039959 -0.000000162 8 1 0.000017846 -0.000025000 -0.000000139 9 1 -0.000017946 0.000052100 -0.000000152 10 1 -0.000000645 0.000039386 0.000000913 11 1 0.000018550 0.000052852 -0.000000081 12 5 0.000001930 -0.000022811 -0.000003624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077581 RMS 0.000031209 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 --- 0.01112 0.01511 0.02381 0.02973 0.03439 Eigenvalues --- 0.04725 0.05129 0.05612 0.05847 0.06294 Eigenvalues --- 0.06756 0.08440 0.09282 0.14853 0.15622 Eigenvalues --- 0.17156 0.17534 0.17888 0.24062 0.32169 Eigenvalues --- 0.35443 0.54257 0.56457 0.75507 0.76790 Eigenvalues --- 0.85740 0.98166 0.98593 1.12369 1.16772 Angle between quadratic step and forces= 52.15 degrees. Linear search not attempted -- first point. TrRot= 0.000000 -0.000046 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30460 0.00001 0.00000 -0.00021 -0.00021 2.30440 Y1 1.27940 0.00000 0.00000 -0.00007 -0.00012 1.27928 Z1 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X2 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 Y2 2.59852 0.00008 0.00000 0.00024 0.00019 2.59871 Z2 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X3 -2.30458 -0.00002 0.00000 0.00020 0.00020 -2.30437 Y3 1.27944 0.00000 0.00000 -0.00007 -0.00012 1.27933 Z3 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X4 -2.41479 0.00008 0.00000 0.00030 0.00030 -2.41449 Y4 -1.36160 -0.00005 0.00000 -0.00009 -0.00013 -1.36174 Z4 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 X5 2.41477 -0.00008 0.00000 -0.00030 -0.00030 2.41447 Y5 -1.36164 -0.00005 0.00000 -0.00009 -0.00014 -1.36178 Z5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X6 4.04774 -0.00002 0.00000 0.00000 0.00000 4.04774 Y6 2.40125 -0.00003 0.00000 -0.00054 -0.00059 2.40066 Z6 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 X7 0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 Y7 4.66127 -0.00004 0.00000 0.00011 0.00006 4.66134 Z7 0.00002 0.00000 0.00000 -0.00002 -0.00003 0.00000 X8 -4.04770 0.00002 0.00000 0.00001 0.00001 -4.04769 Y8 2.40131 -0.00003 0.00000 -0.00053 -0.00058 2.40073 Z8 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 X9 -4.31327 -0.00002 0.00000 -0.00020 -0.00020 -4.31347 Y9 -2.19331 0.00005 0.00000 0.00103 0.00098 -2.19232 Z9 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 X10 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 Y10 -5.19926 0.00004 0.00000 -0.00013 -0.00018 -5.19944 Z10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 X11 4.31321 0.00002 0.00000 0.00021 0.00021 4.31343 Y11 -2.19340 0.00005 0.00000 0.00105 0.00100 -2.19240 Z11 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 X12 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 Y12 -2.89652 -0.00002 0.00000 -0.00034 -0.00039 -2.89691 Z12 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001002 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-1.045352D-07 Optimization completed. -- Stationary point found. 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HUMAN INTELLIGENCE. -- MARGO JEFFERSON IN NEWSWEEK, SEPTEMBER 2, 1974 Job cpu time: 0 days 0 hours 5 minutes 28.1 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 28 16:37:32 2014.