Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66188/Gau-10438.inp -scrdir=/home/scan-user-1/run/66188/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10439. 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 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955462.cx1b/rwf ------------------------------------------ # freq b3lyp/6-31+g(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=111,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------- NH3BH3 FREQ ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.24502 -1.06384 -0.49191 H 1.24508 0.95796 -0.67529 H 1.24507 0.10587 1.16724 B 0.93754 -0.00001 -0.00002 H -1.0982 -0.77765 0.54716 H -1.09809 0.86273 0.39988 H -1.09826 -0.08501 -0.94703 N -0.73262 0. 0.00001 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 1 0 1.245017 -1.063840 -0.491913 2 1 0 1.245078 0.957955 -0.675286 3 1 0 1.245074 0.105874 1.167241 4 5 0 0.937539 -0.000014 -0.000024 5 1 0 -1.098204 -0.777651 0.547161 6 1 0 -1.098091 0.862730 0.399883 7 1 0 -1.098263 -0.085010 -0.947026 8 7 0 -0.732615 0.000002 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030094 0.000000 3 H 2.030030 2.030012 0.000000 4 B 1.211703 1.211719 1.211733 0.000000 5 H 2.579198 3.161910 2.579936 2.246860 0.000000 6 H 3.161823 2.579825 2.579165 2.246785 1.646979 7 H 2.579961 2.579315 3.161928 2.246893 1.646920 8 N 2.298864 2.298906 2.298890 1.670154 1.018712 6 7 8 6 H 0.000000 7 H 1.646929 0.000000 8 N 1.018711 1.018725 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 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 1 0 -1.245017 1.065426 -0.488469 2 1 0 -1.245078 -0.955765 -0.678381 3 1 0 -1.245074 -0.109649 1.166892 4 5 0 -0.937539 0.000014 -0.000024 5 1 0 1.098204 0.775877 0.549674 6 1 0 1.098091 -0.864019 0.397090 7 1 0 1.098263 0.088073 -0.946746 8 7 0 0.732615 -0.000002 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3818359 17.4503069 17.4501111 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3944571350 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.15D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) 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) 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=3743368. SCF Done: E(RB3LYP) = -83.2307183343 A.U. after 9 cycles Convg = 0.4985D-08 -V/T = 2.0108 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 68 NOA= 9 NOB= 9 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=3575554. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 24 vectors produced by pass 0 Test12= 1.97D-15 3.70D-09 XBig12= 1.68D+01 1.99D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.97D-15 3.70D-09 XBig12= 4.40D-01 2.66D-01. 24 vectors produced by pass 2 Test12= 1.97D-15 3.70D-09 XBig12= 9.58D-04 1.07D-02. 24 vectors produced by pass 3 Test12= 1.97D-15 3.70D-09 XBig12= 2.82D-06 5.38D-04. 24 vectors produced by pass 4 Test12= 1.97D-15 3.70D-09 XBig12= 1.56D-09 1.13D-05. 7 vectors produced by pass 5 Test12= 1.97D-15 3.70D-09 XBig12= 7.44D-13 1.70D-07. Inverted reduced A of dimension 127 with in-core refinement. Isotropic polarizability for W= 0.000000 28.31 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41934 -6.68536 -0.95307 -0.55325 -0.55324 Alpha occ. eigenvalues -- -0.51216 -0.35672 -0.27736 -0.27735 Alpha virt. eigenvalues -- -0.03415 0.03775 0.03775 0.04832 0.07954 Alpha virt. eigenvalues -- 0.09768 0.09768 0.12860 0.15825 0.15827 Alpha virt. eigenvalues -- 0.19214 0.21403 0.21405 0.30033 0.37247 Alpha virt. eigenvalues -- 0.52488 0.52489 0.55818 0.76449 0.76449 Alpha virt. eigenvalues -- 0.80879 0.87690 0.87693 0.93928 0.97451 Alpha virt. eigenvalues -- 0.97454 1.03915 1.09967 1.18086 1.18088 Alpha virt. eigenvalues -- 1.47268 1.54515 1.54516 1.68614 1.77141 Alpha virt. eigenvalues -- 1.77145 2.00104 2.07599 2.22068 2.22069 Alpha virt. eigenvalues -- 2.28388 2.28394 2.33381 2.43505 2.43509 Alpha virt. eigenvalues -- 2.45133 2.68115 2.68120 2.72267 2.90360 Alpha virt. eigenvalues -- 2.90364 3.06861 3.20803 3.20804 3.24181 Alpha virt. eigenvalues -- 3.39912 3.39915 3.69517 4.13746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.724500 -0.020736 -0.020745 0.432929 -0.004195 0.004156 2 H -0.020736 0.724493 -0.020748 0.432937 0.004156 -0.004182 3 H -0.020745 -0.020748 0.724517 0.432930 -0.004183 -0.004196 4 B 0.432929 0.432937 0.432930 3.700911 -0.015617 -0.015623 5 H -0.004195 0.004156 -0.004183 -0.015617 0.394080 -0.024524 6 H 0.004156 -0.004182 -0.004196 -0.015623 -0.024524 0.394077 7 H -0.004184 -0.004195 0.004156 -0.015616 -0.024531 -0.024531 8 N -0.034438 -0.034442 -0.034441 0.058467 0.318654 0.318663 7 8 1 H -0.004184 -0.034438 2 H -0.004195 -0.034442 3 H 0.004156 -0.034441 4 B -0.015616 0.058467 5 H -0.024531 0.318654 6 H -0.024531 0.318663 7 H 0.394103 0.318647 8 N 0.318647 6.914179 Mulliken atomic charges: 1 1 H -0.077288 2 H -0.077282 3 H -0.077290 4 B -0.011318 5 H 0.356160 6 H 0.356160 7 H 0.356149 8 N -0.825290 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.243179 8 N 0.243179 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.249711 2 H -0.249717 3 H -0.249769 4 B 0.587928 5 H 0.186940 6 H 0.186950 7 H 0.186927 8 N -0.399548 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 B -0.161269 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 N 0.161269 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 119.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.4713 Y= -0.0001 Z= 0.0000 Tot= 5.4713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7425 YY= -16.3308 ZZ= -16.3313 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2744 YY= 0.1374 ZZ= 0.1369 XY= 0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.7547 YYY= -0.4883 ZZZ= -1.7018 XYY= 8.7632 XXY= 0.0003 XXZ= -0.0005 XZZ= 8.7633 YZZ= 0.4878 YYZ= 1.7019 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.2872 YYYY= -40.9575 ZZZZ= -40.9578 XXXY= 0.0007 XXXZ= -0.0007 YYYX= -0.2103 YYYZ= 0.0000 ZZZX= -0.7418 ZZZY= 0.0000 XXYY= -26.0561 XXZZ= -26.0561 YYZZ= -13.6526 XXYZ= 0.0002 YYXZ= 0.7417 ZZXY= 0.2104 N-N= 4.039445713500D+01 E-N=-2.727307662070D+02 KE= 8.234252921077D+01 Exact polarizability: 29.118 0.000 27.913 -0.001 0.000 27.912 Approx polarizability: 32.999 0.001 34.996 -0.001 0.000 34.995 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 --- 0.0006 0.0009 0.0012 11.7694 18.6689 32.7270 Low frequencies --- 276.7892 629.8609 643.2565 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 -- 276.7867 629.8607 643.2564 Red. masses -- 1.0078 5.0590 1.0449 Frc consts -- 0.0455 1.1825 0.2547 IR Inten -- 0.0000 19.0100 1.5899 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.15 -0.33 0.28 -0.03 0.01 0.45 0.08 -0.08 2 1 0.00 -0.21 0.30 0.29 0.03 0.02 -0.12 0.11 -0.11 3 1 0.00 0.36 0.03 0.29 0.00 -0.03 -0.32 0.12 -0.06 4 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.02 0.02 5 1 0.00 -0.26 0.37 -0.36 0.00 0.00 -0.16 0.16 -0.14 6 1 0.00 -0.19 -0.41 -0.36 0.00 0.00 0.56 0.13 -0.12 7 1 0.00 0.45 0.04 -0.36 0.00 0.00 -0.41 0.16 -0.11 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.04 0.03 4 5 6 A A A Frequencies -- 644.3777 1063.7969 1064.2825 Red. masses -- 1.0449 1.3356 1.3361 Frc consts -- 0.2556 0.8905 0.8917 IR Inten -- 1.5890 39.6258 39.6969 Atom AN X Y Z X Y Z X Y Z 1 1 0.12 0.09 0.13 0.60 0.02 -0.06 -0.17 -0.08 -0.14 2 1 -0.45 0.06 0.09 -0.15 0.10 -0.13 0.60 -0.01 -0.06 3 1 0.33 0.10 0.09 -0.44 0.12 -0.02 -0.44 -0.12 -0.04 4 5 0.00 -0.02 -0.02 0.00 -0.10 0.09 0.00 0.09 0.10 5 1 -0.56 0.10 0.14 0.11 -0.09 0.09 -0.44 0.04 0.07 6 1 0.14 0.12 0.17 -0.44 -0.05 0.06 0.12 0.07 0.10 7 1 0.42 0.14 0.14 0.32 -0.09 0.04 0.32 0.09 0.06 8 7 0.00 -0.03 -0.04 0.00 0.08 -0.07 0.00 -0.07 -0.08 7 8 9 A A A Frequencies -- 1186.3847 1189.5942 1189.9090 Red. masses -- 1.1427 1.0613 1.0613 Frc consts -- 0.9476 0.8849 0.8854 IR Inten -- 126.1374 2.8316 2.7261 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 0.15 -0.09 -0.11 0.22 0.62 0.24 0.25 0.28 2 1 0.54 -0.15 -0.08 0.30 -0.12 -0.06 -0.02 -0.43 0.62 3 1 0.55 -0.05 0.17 -0.13 0.64 0.00 -0.26 -0.38 -0.15 4 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 5 1 -0.03 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 6 1 -0.03 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 7 1 -0.03 0.00 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 8 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 10 11 12 A A A Frequencies -- 1340.1679 1676.5234 1676.5777 Red. masses -- 1.1784 1.0557 1.0557 Frc consts -- 1.2470 1.7483 1.7483 IR Inten -- 121.6367 31.6505 31.6214 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 4 5 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 5 1 0.53 -0.17 -0.12 -0.16 -0.29 0.55 -0.24 0.34 -0.27 6 1 0.53 0.19 -0.09 0.28 0.11 -0.11 -0.02 -0.32 -0.67 7 1 0.53 -0.02 0.21 -0.12 -0.67 -0.13 0.26 -0.34 0.10 8 7 -0.11 0.00 0.00 0.00 0.06 -0.02 0.00 0.02 0.06 13 14 15 A A A Frequencies -- 2455.9830 2505.8883 2505.9242 Red. masses -- 1.0215 1.1167 1.1166 Frc consts -- 3.6304 4.1314 4.1314 IR Inten -- 68.7162 281.1425 281.1591 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.51 -0.23 -0.22 0.71 -0.33 0.01 -0.04 0.00 2 1 -0.15 -0.45 -0.32 0.12 0.33 0.25 0.18 0.54 0.38 3 1 -0.15 -0.05 0.55 0.10 0.02 -0.36 -0.19 -0.07 0.69 4 5 0.04 0.00 0.00 0.00 -0.10 0.04 0.00 -0.04 -0.10 5 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3463.7122 3579.4679 3579.6306 Red. masses -- 1.0273 1.0921 1.0921 Frc consts -- 7.2618 8.2441 8.2451 IR Inten -- 2.6449 35.2790 35.2910 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.18 0.45 0.32 -0.08 -0.19 -0.11 0.27 0.59 0.43 6 1 0.18 -0.50 0.23 -0.20 0.48 -0.21 -0.21 0.50 -0.24 7 1 0.18 0.05 -0.55 0.28 0.06 -0.74 -0.07 -0.03 0.17 8 7 -0.04 0.00 0.00 0.00 -0.03 0.08 0.00 -0.08 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 5 and mass 11.00931 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.59384 103.42175 103.42291 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52177 0.83748 0.83747 Rotational constants (GHZ): 73.38184 17.45031 17.45011 Zero-point vibrational energy 183460.0 (Joules/Mol) 43.84800 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 398.23 906.23 925.50 927.11 1530.56 (Kelvin) 1531.26 1706.94 1711.56 1712.01 1928.20 2412.14 2412.22 3533.61 3605.41 3605.46 4983.50 5150.05 5150.28 Zero-point correction= 0.069876 (Hartree/Particle) Thermal correction to Energy= 0.073702 Thermal correction to Enthalpy= 0.074646 Thermal correction to Gibbs Free Energy= 0.046395 Sum of electronic and zero-point Energies= -83.160842 Sum of electronic and thermal Energies= -83.157016 Sum of electronic and thermal Enthalpies= -83.156072 Sum of electronic and thermal Free Energies= -83.184323 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.249 12.004 59.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.203 Vibrational 44.471 6.043 3.024 Vibration 1 0.678 1.716 1.553 Q Log10(Q) Ln(Q) Total Bot 0.456789D-21 -21.340285 -49.137821 Total V=0 0.631664D+11 10.800486 24.869038 Vib (Bot) 0.115637D-31 -31.936902 -73.537434 Vib (Bot) 1 0.695793D+00 -0.157520 -0.362703 Vib (V=0) 0.159907D+01 0.203869 0.469425 Vib (V=0) 1 0.135681D+01 0.132520 0.305138 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.580596D+04 3.763874 8.666640 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000031810 0.000091672 0.000031857 2 1 -0.000035653 -0.000081535 0.000054857 3 1 -0.000047772 -0.000009603 -0.000105456 4 5 0.000102627 -0.000009044 0.000021886 5 1 0.000040744 0.000043091 -0.000023432 6 1 0.000042457 -0.000052361 -0.000013577 7 1 0.000062960 0.000002636 0.000055252 8 7 -0.000133553 0.000015145 -0.000021387 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133553 RMS 0.000057839 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 --- 0.00292 0.01780 0.01787 0.04245 0.05728 Eigenvalues --- 0.05730 0.08804 0.08806 0.12286 0.14033 Eigenvalues --- 0.14034 0.19798 0.29903 0.49695 0.49698 Eigenvalues --- 0.61463 0.94693 0.94713 Angle between quadratic step and forces= 51.11 degrees. Linear search not attempted -- first point. TrRot= -0.000016 0.000001 0.000015 -0.000002 0.000000 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.35274 -0.00003 0.00000 -0.00028 -0.00031 2.35244 Y1 -2.01037 0.00009 0.00000 0.00050 0.00049 -2.00987 Z1 -0.92958 0.00003 0.00000 -0.00022 -0.00021 -0.92979 X2 2.35286 -0.00004 0.00000 -0.00039 -0.00040 2.35246 Y2 1.81027 -0.00008 0.00000 -0.00026 -0.00027 1.81000 Z2 -1.27611 0.00005 0.00000 0.00032 0.00034 -1.27577 X3 2.35285 -0.00005 0.00000 -0.00037 -0.00038 2.35247 Y3 0.20007 -0.00001 0.00000 -0.00023 -0.00024 0.19983 Z3 2.20577 -0.00011 0.00000 -0.00037 -0.00036 2.20541 X4 1.77169 0.00010 0.00000 0.00006 0.00005 1.77174 Y4 -0.00003 -0.00001 0.00000 -0.00004 -0.00004 -0.00007 Z4 -0.00005 0.00002 0.00000 0.00005 0.00006 0.00001 X5 -2.07530 0.00004 0.00000 0.00028 0.00026 -2.07504 Y5 -1.46955 0.00004 0.00000 0.00021 0.00022 -1.46933 Z5 1.03398 -0.00002 0.00000 0.00028 0.00030 1.03428 X6 -2.07509 0.00004 0.00000 0.00028 0.00027 -2.07482 Y6 1.63032 -0.00005 0.00000 0.00011 0.00011 1.63044 Z6 0.75567 -0.00001 0.00000 -0.00019 -0.00018 0.75549 X7 -2.07542 0.00006 0.00000 0.00066 0.00064 -2.07477 Y7 -0.16065 0.00000 0.00000 -0.00032 -0.00031 -0.16095 Z7 -1.78962 0.00006 0.00000 -0.00002 -0.00001 -1.78963 X8 -1.38444 -0.00013 0.00000 -0.00013 -0.00014 -1.38458 Y8 0.00000 0.00002 0.00000 0.00003 0.00003 0.00004 Z8 0.00002 -0.00002 0.00000 0.00004 0.00005 0.00007 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000643 0.001800 YES RMS Displacement 0.000283 0.001200 YES Predicted change in Energy=-1.233350D-07 Optimization completed. -- Stationary point found. 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 1 minutes 21.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 20:34:22 2012.