Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69980/Gau-29324.inp -scrdir=/home/scan-user-1/run/69980/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29325. 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. 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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 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 23-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3690178.cx1b/rwf ------------------------------------------------------------ # freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ------------------------------------------------------------ 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=-5,75=-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; ------------------ Borazine Frequency ------------------ Charge = -1 Multiplicity = 1 Symbolic Z-Matrix: C 0.00017 -1.37489 0.00001 C 1.21988 -0.67688 -0.00006 C 1.2774 0.72081 0.00003 C -1.27758 0.72051 -0.00003 C -1.21968 -0.6772 0.00003 H 0.00033 -2.46654 0.00004 H 2.14196 -1.27073 -0.00001 H 2.28265 1.15994 0.00007 H -0.00032 2.75127 0.00003 H -2.28298 1.15929 -0.00006 H -2.14163 -1.27126 0.00002 B -0.00023 1.53279 0. 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 0.000170 -1.374892 0.000012 2 6 0 1.219880 -0.676876 -0.000058 3 6 0 1.277399 0.720807 0.000026 4 6 0 -1.277576 0.720506 -0.000030 5 6 0 -1.219679 -0.677198 0.000032 6 1 0 0.000327 -2.466542 0.000042 7 1 0 2.141965 -1.270734 -0.000013 8 1 0 2.282651 1.159940 0.000074 9 1 0 -0.000318 2.751270 0.000027 10 1 0 -2.282980 1.159292 -0.000060 11 1 0 -2.141634 -1.271257 0.000020 12 5 0 -0.000234 1.532791 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405318 0.000000 3 C 2.454235 1.398866 0.000000 4 C 2.454247 2.861811 2.554975 0.000000 5 C 1.405279 2.439559 2.861786 1.398903 0.000000 6 H 1.091650 2.165690 3.433672 3.433702 2.165679 7 H 2.144326 1.096772 2.171108 3.957057 3.413640 8 H 3.411025 2.122116 1.096982 3.587244 3.954920 9 H 4.126162 3.638828 2.399029 2.399039 3.638851 10 H 3.410991 3.954939 3.587279 1.096982 2.122099 11 H 2.144310 3.413659 3.957032 2.171109 1.096771 12 B 2.907683 2.524145 1.513824 1.513740 2.524103 6 7 8 9 10 6 H 0.000000 7 H 2.452870 0.000000 8 H 4.284901 2.434742 0.000000 9 H 5.217812 4.556961 2.782854 0.000000 10 H 4.284876 5.048283 4.565631 2.782973 0.000000 11 H 2.452897 4.283599 5.048269 4.556968 2.434655 12 B 3.999333 3.528281 2.313132 1.218479 2.313100 11 12 11 H 0.000000 12 B 3.528212 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 0.000169 -1.374892 0.000012 2 6 0 1.219879 -0.676877 -0.000058 3 6 0 1.277399 0.720806 0.000026 4 6 0 -1.277576 0.720507 -0.000030 5 6 0 -1.219680 -0.677197 0.000032 6 1 0 0.000325 -2.466542 0.000042 7 1 0 2.141964 -1.270736 -0.000013 8 1 0 2.282652 1.159938 0.000074 9 1 0 -0.000316 2.751270 0.000027 10 1 0 -2.282979 1.159294 -0.000060 11 1 0 -2.141635 -1.271256 0.000020 12 5 0 -0.000233 1.532791 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5104255 5.3407752 2.7121371 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 21 beta electrons nuclear repulsion energy 188.3729125460 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27634004. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -219.020522288 A.U. after 13 cycles Convg = 0.4020D-08 -V/T = 2.0096 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 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. Keep R1 ints in memory in canonical form, NReq=27182121. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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 8.87D-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= 2.49D-07 9.13D-05. 24 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 1.98D-10 3.54D-06. 4 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 1.87D-13 7.53D-08. Inverted reduced A of dimension 208 with in-core refinement. Isotropic polarizability for W= 0.000000 65.47 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -9.98369 -9.98368 -9.97445 -9.94513 -9.94512 Alpha occ. eigenvalues -- -6.47347 -0.60434 -0.51956 -0.46080 -0.36651 Alpha occ. eigenvalues -- -0.32174 -0.28941 -0.20944 -0.20375 -0.18988 Alpha occ. eigenvalues -- -0.16871 -0.13208 -0.09171 -0.08387 -0.03493 Alpha occ. eigenvalues -- 0.01094 Alpha virt. eigenvalues -- 0.21469 0.23249 0.26832 0.31516 0.33505 Alpha virt. eigenvalues -- 0.35290 0.35787 0.37027 0.41018 0.45215 Alpha virt. eigenvalues -- 0.48965 0.50936 0.51657 0.61207 0.61754 Alpha virt. eigenvalues -- 0.67920 0.69095 0.73828 0.76099 0.78817 Alpha virt. eigenvalues -- 0.80226 0.80421 0.81753 0.82601 0.83741 Alpha virt. eigenvalues -- 0.85615 0.86862 0.93699 0.98933 1.00632 Alpha virt. eigenvalues -- 1.01163 1.03226 1.03475 1.05597 1.11343 Alpha virt. eigenvalues -- 1.13403 1.16343 1.18818 1.26624 1.28278 Alpha virt. eigenvalues -- 1.30653 1.39453 1.39744 1.40915 1.48846 Alpha virt. eigenvalues -- 1.55973 1.58330 1.61771 1.62215 1.63740 Alpha virt. eigenvalues -- 1.75572 1.84677 1.86781 2.00386 2.06997 Alpha virt. eigenvalues -- 2.07251 2.08975 2.11647 2.11753 2.15283 Alpha virt. eigenvalues -- 2.18609 2.20395 2.28184 2.36370 2.45645 Alpha virt. eigenvalues -- 2.48160 2.50336 2.52033 2.52999 2.53629 Alpha virt. eigenvalues -- 2.58812 2.59224 2.60336 2.66663 2.66838 Alpha virt. eigenvalues -- 2.67677 2.73899 2.74821 2.77916 2.81006 Alpha virt. eigenvalues -- 2.88052 2.91969 2.93075 3.13357 3.19433 Alpha virt. eigenvalues -- 3.24209 3.31682 3.41438 3.42267 3.50917 Alpha virt. eigenvalues -- 3.62027 3.66264 3.86816 4.07535 4.38381 Alpha virt. eigenvalues -- 4.41716 4.61098 4.68170 4.95138 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.989987 0.528551 -0.037407 -0.037408 0.528585 0.339893 2 C 0.528551 4.860614 0.574320 -0.031102 -0.039822 -0.054927 3 C -0.037407 0.574320 4.812419 -0.011717 -0.031106 0.006207 4 C -0.037408 -0.031102 -0.011717 4.812357 0.574287 0.006207 5 C 0.528585 -0.039822 -0.031106 0.574287 4.860621 -0.054928 6 H 0.339893 -0.054927 0.006207 0.006207 -0.054928 0.803957 7 H -0.070244 0.322537 -0.052638 0.000211 0.007299 -0.009968 8 H 0.008783 -0.043592 0.310588 0.003113 0.000831 -0.000283 9 H 0.001586 0.001130 -0.026240 -0.026234 0.001130 0.000012 10 H 0.008784 0.000831 0.003114 0.310588 -0.043590 -0.000283 11 H -0.070245 0.007299 0.000211 -0.052636 0.322538 -0.009969 12 B -0.078118 -0.017481 0.559796 0.559852 -0.017483 0.000679 7 8 9 10 11 12 1 C -0.070244 0.008783 0.001586 0.008784 -0.070245 -0.078118 2 C 0.322537 -0.043592 0.001130 0.000831 0.007299 -0.017481 3 C -0.052638 0.310588 -0.026240 0.003114 0.000211 0.559796 4 C 0.000211 0.003113 -0.026234 0.310588 -0.052636 0.559852 5 C 0.007299 0.000831 0.001130 -0.043590 0.322538 -0.017483 6 H -0.009968 -0.000283 0.000012 -0.000283 -0.009969 0.000679 7 H 0.836214 -0.016094 -0.000189 0.000018 -0.000270 0.009117 8 H -0.016094 0.840853 -0.002396 -0.000154 0.000018 -0.060577 9 H -0.000189 -0.002396 0.957617 -0.002397 -0.000189 0.320877 10 H 0.000018 -0.000154 -0.002397 0.840868 -0.016095 -0.060587 11 H -0.000270 0.000018 -0.000189 -0.016095 0.836209 0.009117 12 B 0.009117 -0.060577 0.320877 -0.060587 0.009117 3.844810 Mulliken atomic charges: 1 1 C -0.112747 2 C -0.108358 3 C -0.107547 4 C -0.107516 5 C -0.108362 6 H -0.026595 7 H -0.025992 8 H -0.041089 9 H -0.224706 10 H -0.041095 11 H -0.025990 12 B -0.070002 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.139342 2 C -0.134351 3 C -0.148636 4 C -0.148611 5 C -0.134352 12 B -0.294709 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 APT atomic charges: 1 1 C -0.261183 2 C 0.134485 3 C -0.220882 4 C -0.220919 5 C 0.134516 6 H -0.073019 7 H -0.095485 8 H -0.093308 9 H -0.278477 10 H -0.093311 11 H -0.095482 12 B 0.163066 Sum of APT charges= -1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.334202 2 C 0.039000 3 C -0.314190 4 C -0.314230 5 C 0.039034 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 -0.115411 Sum of APT charges= -1.00000 Electronic spatial extent (au): = 498.8817 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= -2.8467 Z= 0.0000 Tot= 2.8467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8532 YY= -49.9624 ZZ= -41.9732 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4097 YY= -4.6995 ZZ= 3.2897 XY= 0.0010 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0016 YYY= -28.3822 ZZZ= 0.0000 XYY= 0.0030 XXY= -4.6540 XXZ= 0.0001 XZZ= 0.0004 YZZ= -2.6200 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.7448 YYYY= -431.1126 ZZZZ= -47.1654 XXXY= 0.0033 XXXZ= 0.0006 YYYX= 0.0086 YYYZ= -0.0008 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -124.8706 XXZZ= -70.9411 YYZZ= -73.2433 XXYZ= 0.0000 YYXZ= 0.0002 ZZXY= 0.0008 N-N= 1.883729125460D+02 E-N=-8.921775235055D+02 KE= 2.169335854716D+02 Exact polarizability: 83.376 0.000 86.198 0.000 0.000 26.848 Approx polarizability: 136.509 -0.001 142.511 0.000 0.000 40.291 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 --- -6.8452 -0.0008 -0.0007 0.0006 3.2498 5.6382 Low frequencies --- 371.2618 404.4990 565.1632 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 -- 371.2618 404.4988 565.1632 Red. masses -- 2.6898 3.2178 5.7689 Frc consts -- 0.2184 0.3102 1.0857 IR Inten -- 2.2988 0.0000 0.1564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 0.00 0.00 0.14 0.00 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.22 0.23 -0.21 0.00 3 6 0.00 0.00 -0.14 0.00 0.00 -0.23 -0.22 -0.21 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 -0.08 0.00 0.00 -0.22 0.23 0.22 0.00 6 1 0.00 0.00 0.38 0.00 0.00 0.00 -0.21 0.00 0.00 7 1 0.00 0.00 -0.20 0.00 0.00 0.52 0.31 -0.08 0.00 8 1 0.00 0.00 -0.34 0.00 0.00 -0.36 -0.34 0.06 0.00 9 1 0.00 0.00 0.62 0.00 0.00 0.00 0.29 0.00 0.00 10 1 0.00 0.00 -0.35 0.00 0.00 0.36 -0.34 -0.06 0.00 11 1 0.00 0.00 -0.20 0.00 0.00 -0.52 0.31 0.08 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 -- 568.3300 608.0654 710.7272 Red. masses -- 6.2921 1.4177 2.2846 Frc consts -- 1.1974 0.3088 0.6799 IR Inten -- 0.0873 11.3855 3.3351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.32 0.00 0.00 0.00 0.12 0.00 0.00 0.14 2 6 0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 3 6 0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 4 6 -0.29 -0.01 0.00 0.00 0.00 0.10 0.00 0.00 0.09 5 6 -0.20 0.03 0.00 0.00 0.00 -0.05 0.00 0.00 -0.18 6 1 0.00 0.31 0.00 0.00 0.00 -0.27 0.00 0.00 0.59 7 1 0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 8 1 0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 9 1 0.00 -0.37 0.00 0.00 0.00 -0.54 0.00 0.00 0.18 10 1 -0.18 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 0.50 11 1 -0.02 -0.24 0.00 0.00 0.00 -0.45 0.00 0.00 0.08 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 -- 756.6577 814.9139 873.5206 Red. masses -- 1.2425 1.2471 1.4368 Frc consts -- 0.4191 0.4880 0.6459 IR Inten -- 7.2654 0.0000 27.7099 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.08 0.00 0.00 0.05 3 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.06 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 0.01 0.00 0.00 -0.08 0.00 0.00 0.05 6 1 0.00 0.00 -0.82 0.00 0.00 0.00 0.00 0.00 0.20 7 1 0.00 0.00 -0.09 0.00 0.00 -0.43 0.00 0.00 -0.28 8 1 0.00 0.00 0.28 0.00 0.00 -0.55 0.00 0.00 -0.29 9 1 0.00 0.00 0.36 0.00 0.00 0.00 0.00 0.00 0.77 10 1 0.00 0.00 0.28 0.00 0.00 0.55 0.00 0.00 -0.29 11 1 0.00 0.00 -0.09 0.00 0.00 0.43 0.00 0.00 -0.28 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 -- 906.3463 917.4248 950.7175 Red. masses -- 3.5458 1.2951 6.0025 Frc consts -- 1.7161 0.6422 3.1966 IR Inten -- 0.1173 0.8621 0.3371 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.03 0.00 0.00 0.00 0.22 0.00 2 6 0.02 -0.06 0.00 -0.04 0.06 0.00 0.31 -0.18 0.00 3 6 0.26 0.04 0.00 -0.06 0.00 0.00 -0.13 -0.09 0.00 4 6 -0.25 0.04 0.00 -0.06 0.00 0.00 0.13 -0.09 0.00 5 6 -0.02 -0.06 0.00 -0.04 -0.06 0.00 -0.31 -0.18 0.00 6 1 0.00 -0.14 0.00 0.19 0.00 0.00 0.00 0.20 0.00 7 1 -0.04 -0.17 0.00 0.00 0.12 0.00 0.25 -0.26 0.01 8 1 0.43 -0.33 0.00 -0.10 0.08 0.00 -0.21 0.15 -0.01 9 1 -0.01 0.30 0.00 0.94 0.00 0.00 0.00 0.32 0.00 10 1 -0.43 -0.33 0.00 -0.10 -0.08 0.00 0.21 0.15 0.01 11 1 0.04 -0.17 0.00 0.00 -0.12 0.00 -0.25 -0.26 -0.01 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 -- 951.3328 960.3053 1012.1164 Red. masses -- 1.3065 1.1662 2.3582 Frc consts -- 0.6967 0.6336 1.4233 IR Inten -- 0.0000 1.8754 3.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.25 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 0.06 -0.13 0.00 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.05 -0.02 -0.10 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 0.09 0.00 0.00 0.06 0.13 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.32 0.00 0.26 0.00 7 1 0.00 0.00 0.53 0.00 0.00 -0.53 -0.31 -0.25 0.00 8 1 0.00 0.00 -0.45 0.00 0.00 0.39 0.14 -0.47 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.05 0.00 10 1 0.00 0.00 0.45 0.00 0.00 0.39 -0.14 -0.47 0.00 11 1 0.00 0.00 -0.53 0.00 0.00 -0.53 0.31 -0.25 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 -- 1084.9943 1175.2480 1179.7591 Red. masses -- 1.3629 1.0801 1.1584 Frc consts -- 0.9453 0.8789 0.9499 IR Inten -- 3.3648 0.9700 1.0092 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.05 0.00 0.00 0.00 -0.01 0.00 2 6 -0.04 0.04 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 3 6 -0.04 -0.08 0.00 0.00 -0.02 0.00 0.01 0.04 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 -0.04 0.00 -0.03 0.03 0.00 0.05 -0.05 0.00 6 1 0.43 0.00 0.00 0.72 0.00 0.00 0.00 -0.01 0.00 7 1 0.08 0.24 0.00 -0.24 -0.37 0.00 -0.31 -0.45 0.00 8 1 0.15 -0.52 0.00 -0.08 0.18 0.00 -0.15 0.42 0.00 9 1 -0.26 0.00 0.00 -0.09 0.00 0.00 0.00 0.02 0.00 10 1 0.15 0.52 0.00 -0.08 -0.17 0.00 0.15 0.42 0.00 11 1 0.08 -0.24 0.00 -0.24 0.37 0.00 0.31 -0.45 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 -- 1227.9028 1333.5278 1449.2550 Red. masses -- 2.3729 2.2901 1.9882 Frc consts -- 2.1080 2.3995 2.4604 IR Inten -- 1.3451 30.7600 9.0382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.16 0.00 0.00 0.00 -0.04 0.00 2 6 0.04 0.06 0.00 -0.02 -0.09 0.00 0.08 -0.01 0.00 3 6 0.09 -0.02 0.00 -0.08 0.17 0.00 -0.09 0.15 0.00 4 6 0.09 0.02 0.00 -0.08 -0.17 0.00 0.09 0.15 0.00 5 6 0.04 -0.06 0.00 -0.02 0.09 0.00 -0.08 -0.01 0.00 6 1 0.07 0.00 0.00 -0.31 0.00 0.00 0.00 -0.06 0.00 7 1 -0.12 -0.21 0.00 -0.18 -0.35 0.00 -0.15 -0.38 0.00 8 1 0.24 -0.35 0.00 0.19 -0.43 0.00 0.19 -0.49 0.00 9 1 0.62 0.00 0.00 0.16 0.00 0.00 0.00 -0.13 0.00 10 1 0.25 0.35 0.00 0.19 0.43 0.00 -0.19 -0.49 0.00 11 1 -0.12 0.21 0.00 -0.18 0.35 0.00 0.15 -0.38 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 -- 1462.8125 1564.5889 1591.5305 Red. masses -- 2.0547 4.1748 4.2855 Frc consts -- 2.5904 6.0212 6.3956 IR Inten -- 13.8661 7.1021 40.1241 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.37 0.00 0.00 0.00 -0.17 0.00 2 6 0.05 0.17 0.00 -0.20 -0.04 0.00 0.13 0.29 0.00 3 6 -0.04 -0.09 0.00 0.12 -0.09 0.00 -0.01 -0.19 0.00 4 6 -0.04 0.09 0.00 0.12 0.09 0.00 0.01 -0.19 0.00 5 6 0.05 -0.17 0.00 -0.20 0.04 0.00 -0.13 0.29 0.00 6 1 -0.56 0.00 0.00 -0.63 0.00 0.00 0.00 -0.18 0.00 7 1 -0.33 -0.40 0.00 -0.06 0.20 0.00 -0.34 -0.46 0.00 8 1 -0.09 -0.03 0.00 -0.07 0.32 0.00 -0.09 -0.02 0.00 9 1 -0.20 0.00 0.00 0.09 0.00 0.00 0.00 0.05 0.00 10 1 -0.09 0.03 0.00 -0.07 -0.32 0.00 0.09 -0.02 0.00 11 1 -0.33 0.40 0.00 -0.06 -0.20 0.00 0.34 -0.46 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 -- 2446.6201 3027.4812 3029.5304 Red. masses -- 1.0948 1.0789 1.0825 Frc consts -- 3.8610 5.8266 5.8537 IR Inten -- 368.2303 108.6964 1.7351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.02 0.00 -0.03 0.02 0.00 3 6 0.00 0.00 0.00 0.03 0.01 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 0.04 0.02 0.00 -0.03 -0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.17 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.44 -0.27 0.00 0.41 -0.26 0.00 8 1 -0.02 -0.02 0.00 -0.43 -0.19 0.00 -0.47 -0.21 0.00 9 1 0.00 0.99 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.02 -0.02 0.00 0.43 -0.19 0.00 -0.47 0.21 0.00 11 1 0.01 0.00 0.00 -0.44 -0.27 0.00 0.41 0.26 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 -- 3059.6227 3060.7478 3115.0025 Red. masses -- 1.0928 1.0884 1.0929 Frc consts -- 6.0271 6.0075 6.2479 IR Inten -- 377.9819 8.4769 113.3631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 2 6 -0.04 0.03 0.00 -0.03 0.02 0.00 0.02 -0.01 0.00 3 6 -0.04 -0.02 0.00 -0.04 -0.02 0.00 0.01 0.00 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 -0.03 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.31 0.00 0.00 0.93 0.00 7 1 0.43 -0.28 0.00 0.35 -0.23 0.00 -0.20 0.12 0.00 8 1 0.44 0.20 0.00 0.48 0.21 0.00 -0.08 -0.04 0.00 9 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 10 1 0.44 -0.20 0.00 -0.48 0.21 0.00 0.08 -0.04 0.00 11 1 0.43 0.28 0.00 -0.35 -0.23 0.00 0.20 0.12 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 -- 327.51395 337.91746 665.43141 X 1.00000 0.00016 0.00000 Y -0.00016 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26446 0.25632 0.13016 Rotational constants (GHZ): 5.51043 5.34078 2.71214 Zero-point vibrational energy 246311.1 (Joules/Mol) 58.86977 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 534.16 581.98 813.14 817.70 874.87 (Kelvin) 1022.58 1088.66 1172.48 1256.80 1304.03 1319.97 1367.87 1368.75 1381.66 1456.21 1561.06 1690.92 1697.41 1766.68 1918.65 2085.15 2104.66 2251.09 2289.85 3520.14 4355.86 4358.81 4402.11 4403.73 4481.79 Zero-point correction= 0.093815 (Hartree/Particle) Thermal correction to Energy= 0.098516 Thermal correction to Enthalpy= 0.099460 Thermal correction to Gibbs Free Energy= 0.066169 Sum of electronic and zero-point Energies= -218.926707 Sum of electronic and thermal Energies= -218.922006 Sum of electronic and thermal Enthalpies= -218.921062 Sum of electronic and thermal Free Energies= -218.954353 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 61.820 18.839 70.067 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.941 Rotational 0.889 2.981 25.802 Vibrational 60.042 12.877 5.324 Vibration 1 0.743 1.531 1.075 Vibration 2 0.770 1.460 0.946 Vibration 3 0.921 1.107 0.514 Vibration 4 0.924 1.100 0.507 Vibration 5 0.967 1.015 0.436 Q Log10(Q) Ln(Q) Total Bot 0.366665D-30 -30.435731 -70.080860 Total V=0 0.520069D+13 12.716061 29.279813 Vib (Bot) 0.141966D-42 -42.847816 -98.660742 Vib (Bot) 1 0.489956D+00 -0.309843 -0.713439 Vib (Bot) 2 0.439179D+00 -0.357358 -0.822847 Vib (Bot) 3 0.273620D+00 -0.562852 -1.296015 Vib (Bot) 4 0.271249D+00 -0.566631 -1.304716 Vib (Bot) 5 0.243526D+00 -0.613454 -1.412531 Vib (V=0) 0.201361D+01 0.303976 0.699930 Vib (V=0) 1 0.120004D+01 0.079196 0.182356 Vib (V=0) 2 0.116549D+01 0.066509 0.153143 Vib (V=0) 3 0.106997D+01 0.029372 0.067632 Vib (V=0) 4 0.106884D+01 0.028912 0.066572 Vib (V=0) 5 0.105615D+01 0.023726 0.054632 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.265869D+08 7.424667 17.095928 Rotational 0.971445D+05 4.987418 11.483955 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016257 -0.000145867 -0.000003534 2 6 -0.000435725 -0.000005021 0.000016102 3 6 0.000393324 -0.000144122 -0.000005789 4 6 -0.000425667 -0.000180614 0.000003266 5 6 0.000419276 0.000018374 -0.000007124 6 1 -0.000001427 0.000073904 -0.000001142 7 1 0.000089260 0.000041615 -0.000003117 8 1 -0.000112946 0.000059761 -0.000001761 9 1 -0.000003724 -0.000013310 -0.000000311 10 1 0.000114966 0.000064758 0.000000701 11 1 -0.000087754 0.000039311 0.000002069 12 5 0.000034160 0.000191211 0.000000639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000435725 RMS 0.000155750 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 0.01512 0.02385 0.02973 0.03443 Eigenvalues --- 0.04733 0.05129 0.05617 0.05849 0.06297 Eigenvalues --- 0.06766 0.08433 0.09280 0.14854 0.15612 Eigenvalues --- 0.17173 0.17533 0.17890 0.24073 0.32165 Eigenvalues --- 0.35427 0.54199 0.56468 0.75536 0.76798 Eigenvalues --- 0.85686 0.98032 0.98545 1.12382 1.16640 Angle between quadratic step and forces= 50.89 degrees. Linear search not attempted -- first point. TrRot= 0.000001 -0.000158 0.000007 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00032 0.00002 0.00000 0.00002 0.00002 0.00034 Y1 -2.59817 -0.00015 0.00000 -0.00070 -0.00086 -2.59902 Z1 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00001 X2 2.30524 -0.00044 0.00000 -0.00068 -0.00068 2.30456 Y2 -1.27911 -0.00001 0.00000 -0.00012 -0.00028 -1.27939 Z2 -0.00011 0.00002 0.00000 0.00012 0.00014 0.00003 X3 2.41393 0.00039 0.00000 0.00039 0.00039 2.41433 Y3 1.36213 -0.00014 0.00000 -0.00023 -0.00039 1.36174 Z3 0.00005 -0.00001 0.00000 -0.00003 -0.00002 0.00003 X4 -2.41427 -0.00043 0.00000 -0.00041 -0.00041 -2.41468 Y4 1.36156 -0.00018 0.00000 -0.00029 -0.00045 1.36111 Z4 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 X5 -2.30486 0.00042 0.00000 0.00063 0.00063 -2.30423 Y5 -1.27972 0.00002 0.00000 -0.00011 -0.00027 -1.27999 Z5 0.00006 -0.00001 0.00000 -0.00006 -0.00007 -0.00001 X6 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00061 Y6 -4.66109 0.00007 0.00000 -0.00041 -0.00056 -4.66165 Z6 0.00008 0.00000 0.00000 -0.00007 -0.00007 0.00001 X7 4.04773 0.00009 0.00000 0.00029 0.00029 4.04802 Y7 -2.40134 0.00004 0.00000 0.00094 0.00078 -2.40056 Z7 -0.00002 0.00000 0.00000 0.00005 0.00007 0.00004 X8 4.31359 -0.00011 0.00000 -0.00039 -0.00039 4.31320 Y8 2.19197 0.00006 0.00000 0.00079 0.00063 2.19260 Z8 0.00014 0.00000 0.00000 -0.00012 -0.00010 0.00004 X9 -0.00060 0.00000 0.00000 -0.00008 -0.00007 -0.00067 Y9 5.19915 -0.00001 0.00000 0.00009 -0.00006 5.19908 Z9 0.00005 0.00000 0.00000 -0.00005 -0.00004 0.00001 X10 -4.31421 0.00011 0.00000 0.00044 0.00044 -4.31377 Y10 2.19074 0.00006 0.00000 0.00089 0.00074 2.19148 Z10 -0.00011 0.00000 0.00000 0.00010 0.00009 -0.00002 X11 -4.04710 -0.00009 0.00000 -0.00029 -0.00029 -4.04739 Y11 -2.40233 0.00004 0.00000 0.00087 0.00071 -2.40162 Z11 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 X12 -0.00044 0.00003 0.00000 0.00007 0.00007 -0.00038 Y12 2.89656 0.00019 0.00000 0.00016 0.00000 2.89656 Z12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.000855 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-7.013589D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 17:56:35 2013.