Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/NH3BH3/Gau-1269.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/NH3BH3/" 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= 1294. 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 23-Jan-2014 ****************************************** %chk=TC_NH3BH3_freq_opt_int_scf.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf= conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3BH3 frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24148 1.11532 0.35587 H -1.24148 -0.24947 -1.14383 H -1.24148 -0.86585 0.78796 H 1.0965 -0.90569 -0.28898 H 1.09651 0.70311 -0.63986 H 1.09651 0.20258 0.92884 B -0.93659 0. 0. N 0.73112 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 estimate D2E/DX2 ! ! R2 R(2,7) 1.2098 estimate D2E/DX2 ! ! R3 R(3,7) 1.2098 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8741 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.874 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5972 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.874 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5973 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5972 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.8749 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.8749 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0237 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.8748 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.024 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0241 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -180.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0001 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9999 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9999 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0001 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -180.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241476 1.115321 0.355868 2 1 0 -1.241479 -0.249469 -1.143831 3 1 0 -1.241479 -0.865851 0.787963 4 1 0 1.096503 -0.905688 -0.288981 5 1 0 1.096509 0.703106 -0.639857 6 1 0 1.096510 0.202578 0.928836 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574404 0.000000 5 H 2.574405 2.574408 3.156974 1.646612 0.000000 6 H 2.574407 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 1.654185 0.029740 -0.417892 2 1 0 0.693769 1.342028 0.793410 3 1 0 0.866938 -0.602835 1.340471 4 1 0 -1.419550 -0.042394 0.298630 5 1 0 -0.780275 0.471279 -1.129235 6 1 0 -0.639657 -1.108027 -0.684999 7 5 0 0.808454 0.193365 0.431522 8 7 0 -0.631097 -0.150945 -0.336856 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939424 17.5068074 17.5068073 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427039041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246890210 A.U. after 12 cycles NFock= 12 Conv=0.41D-09 -V/T= 2.0104 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766687 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020035 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020035 0.766688 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418943 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418943 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027571 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027571 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582081 0.182972 8 N 0.182972 6.475574 Mulliken charges: 1 1 H -0.116950 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035464 8 N -0.591429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8033 Y= -1.1489 Z= -2.5638 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9721 YY= -15.5964 ZZ= -15.6871 XY= -0.0953 XZ= -0.2127 YZ= -0.0509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2202 YY= 0.1555 ZZ= 0.0647 XY= -0.0953 XZ= -0.2127 YZ= -0.0509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.3543 YYY= -5.8070 ZZZ= -9.9559 XYY= -6.0295 XXY= -0.8166 XXZ= -1.3382 XZZ= -6.4806 YZZ= -0.5194 YYZ= -4.6464 XYZ= 0.2558 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.9428 YYYY= -37.0344 ZZZZ= -50.2790 XXXY= -6.3559 XXXZ= -14.8016 YYYX= -6.3326 YYYZ= -2.9446 ZZZX= -14.3050 ZZZY= -4.1230 XXYY= -21.5702 XXZZ= -22.6576 YYZZ= -14.2231 XXYZ= -0.9681 YYXZ= -4.4904 ZZXY= -2.3662 N-N= 4.044270390412D+01 E-N=-2.729731430480D+02 KE= 8.236808771628D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000753 0.000001032 0.000000339 2 1 -0.000000399 -0.000000119 -0.000000221 3 1 0.000001089 0.000000394 -0.000000129 4 1 -0.000001760 -0.000000058 -0.000000122 5 1 -0.000002689 0.000000424 -0.000000865 6 1 -0.000001699 0.000000028 0.000001187 7 5 0.000000805 -0.000001482 0.000000589 8 7 0.000005406 -0.000000220 -0.000000778 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005406 RMS 0.000001471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002472 RMS 0.000001058 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19649 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00001 0.00001 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 0.00000 0.00000 0.00000 3.15152 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A3 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A4 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 -0.00001 -0.00001 1.82556 A7 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A8 1.88277 0.00000 0.00000 0.00001 0.00001 1.88278 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93774 0.00000 0.00000 -0.00001 -0.00001 1.93772 D1 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00001 1.04720 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000024 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-9.464326D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8741 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0001 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.241476 1.115321 0.355868 2 1 0 -1.241479 -0.249469 -1.143831 3 1 0 -1.241479 -0.865851 0.787963 4 1 0 1.096503 -0.905688 -0.288981 5 1 0 1.096509 0.703106 -0.639857 6 1 0 1.096510 0.202578 0.928836 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574404 0.000000 5 H 2.574405 2.574408 3.156974 1.646612 0.000000 6 H 2.574407 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.489073 -0.482882 -1.561883 2 1 0 1.449494 0.829405 -0.350584 3 1 0 1.276325 -1.115458 0.196477 4 1 0 -0.473429 0.410366 1.309032 5 1 0 -1.112714 0.924042 -0.118828 6 1 0 -1.253334 -0.655263 0.325409 7 5 0 0.808453 -0.193365 -0.431523 8 7 0 -0.631097 0.150945 0.336856 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939424 17.5068074 17.5068073 1\1\GINC-DYN1229-131\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\TC1309\23-Jan-2014\ 0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=ultrafine s cf=conver=9\\NH3BH3 frequency\\0,1\H,-1.241476,1.115321,0.355868\H,-1. 241479,-0.249469,-1.143831\H,-1.241479,-0.865851,0.787963\H,1.096503,- 0.905688,-0.288981\H,1.096509,0.703106,-0.639857\H,1.09651,0.202578,0. 928836\B,-0.936589,0.000001,0.\N,0.731123,0.,0.\\Version=EM64M-G09RevD .01\State=1-A\HF=-83.224689\RMSD=4.110e-10\RMSF=1.471e-06\Dipole=2.189 3023,-0.000001,-0.0000012\Quadrupole=-0.2650987,0.1325528,0.132546,0.0 000005,0.000003,0.000003\PG=C01 [X(B1H6N1)]\\@ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 29.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 20:57:23 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,6=9,98=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "TC_NH3BH3_freq_opt_int_scf.chk" ---------------- NH3BH3 frequency ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.241476,1.115321,0.355868 H,0,-1.241479,-0.249469,-1.143831 H,0,-1.241479,-0.865851,0.787963 H,0,1.096503,-0.905688,-0.288981 H,0,1.096509,0.703106,-0.639857 H,0,1.09651,0.202578,0.928836 B,0,-0.936589,0.000001,0. N,0,0.731123,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8741 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.874 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5972 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.874 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5973 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5972 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.8749 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.8749 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0237 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.8748 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.024 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0241 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -180.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0001 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9999 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0001 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.241476 1.115321 0.355868 2 1 0 -1.241479 -0.249469 -1.143831 3 1 0 -1.241479 -0.865851 0.787963 4 1 0 1.096503 -0.905688 -0.288981 5 1 0 1.096509 0.703106 -0.639857 6 1 0 1.096510 0.202578 0.928836 7 5 0 -0.936589 0.000001 0.000000 8 7 0 0.731123 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027745 0.000000 3 H 2.027745 2.027746 0.000000 4 H 3.156969 2.574403 2.574404 0.000000 5 H 2.574405 2.574408 3.156974 1.646612 0.000000 6 H 2.574407 3.156974 2.574408 1.646612 1.646610 7 B 1.209767 1.209770 1.209770 2.244381 2.244384 8 N 2.293846 2.293849 2.293849 1.018471 1.018470 6 7 8 6 H 0.000000 7 B 2.244385 0.000000 8 N 1.018470 1.667712 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.489073 -0.482882 -1.561883 2 1 0 1.449494 0.829405 -0.350584 3 1 0 1.276325 -1.115458 0.196477 4 1 0 -0.473429 0.410366 1.309032 5 1 0 -1.112714 0.924042 -0.118828 6 1 0 -1.253334 -0.655263 0.325409 7 5 0 0.808453 -0.193365 -0.431523 8 7 0 -0.631097 0.150945 0.336856 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4939424 17.5068074 17.5068073 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427039041 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "TC_NH3BH3_freq_opt_int_scf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.863189 0.000000 -0.460738 0.206457 Ang= 60.65 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246889887 A.U. after 4 cycles NFock= 4 Conv=0.35D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 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. 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=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=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.37D+01 1.94D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.62D-01 1.31D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.06D-04 7.57D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 8.89D-07 3.22D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.97D-10 5.86D-06. 3 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.73D-13 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 123 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66860 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54916 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27049 2.27050 2.29456 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90678 3.04080 3.16378 Alpha virt. eigenvalues -- 3.21912 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766686 -0.020034 -0.020034 0.003405 -0.001442 -0.001442 2 H -0.020034 0.766687 -0.020034 -0.001442 -0.001442 0.003405 3 H -0.020034 -0.020034 0.766687 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.418943 -0.021357 -0.021357 5 H -0.001442 -0.001442 0.003405 -0.021357 0.418944 -0.021358 6 H -0.001442 0.003405 -0.001442 -0.021357 -0.021358 0.418944 7 B 0.417381 0.417381 0.417381 -0.017553 -0.017553 -0.017553 8 N -0.027571 -0.027570 -0.027570 0.338531 0.338531 0.338531 7 8 1 H 0.417381 -0.027571 2 H 0.417381 -0.027570 3 H 0.417381 -0.027570 4 H -0.017553 0.338531 5 H -0.017553 0.338531 6 H -0.017553 0.338531 7 B 3.582083 0.182972 8 N 0.182972 6.475573 Mulliken charges: 1 1 H -0.116949 2 H -0.116950 3 H -0.116950 4 H 0.302272 5 H 0.302272 6 H 0.302272 7 B 0.035462 8 N -0.591428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315387 8 N 0.315387 APT charges: 1 1 H -0.235330 2 H -0.235329 3 H -0.235333 4 H 0.180651 5 H 0.180650 6 H 0.180652 7 B 0.527367 8 N -0.363329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178624 8 N 0.178624 Electronic spatial extent (au): = 117.9165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.8033 Y= 1.1489 Z= 2.5639 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.9721 YY= -15.5964 ZZ= -15.6871 XY= 0.0953 XZ= 0.2127 YZ= -0.0509 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2202 YY= 0.1555 ZZ= 0.0647 XY= 0.0953 XZ= 0.2127 YZ= -0.0509 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9968 YYY= 4.1300 ZZZ= 11.2924 XYY= -7.5282 XXY= 0.7052 XXZ= 2.0579 XZZ= -5.3394 YZZ= 2.3077 YYZ= 2.5902 XYZ= 0.7185 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.5506 YYYY= -37.7164 ZZZZ= -49.0661 XXXY= 6.5343 XXXZ= 13.9648 YYYX= 6.5884 YYYZ= -3.9522 ZZZX= 14.5136 ZZZY= -2.7698 XXYY= -20.3188 XXZZ= -23.3011 YYZZ= -14.7925 XXYZ= -1.3137 YYXZ= 5.1185 ZZXY= 1.9321 N-N= 4.044270390412D+01 E-N=-2.729731437904D+02 KE= 8.236808811143D+01 Exact polarizability: 23.239 0.206 24.052 0.461 -0.110 23.856 Approx polarizability: 27.581 0.873 31.024 1.949 -0.466 30.192 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 --- -6.5596 -2.8712 -0.0003 0.0008 0.0009 5.6712 Low frequencies --- 263.5388 632.9505 638.4074 Diagonal vibrational polarizability: 4.3920189 2.6513813 3.0718297 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 -- 263.5388 632.9505 638.4074 Red. masses -- 1.0078 5.0026 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0137 3.5466 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.35 -0.10 0.23 -0.07 -0.16 -0.15 -0.12 0.08 2 1 0.14 -0.11 0.32 0.26 -0.03 -0.13 0.37 -0.20 -0.20 3 1 -0.17 -0.24 -0.22 0.25 -0.08 -0.11 -0.31 -0.06 0.12 4 1 0.04 0.43 -0.12 -0.31 0.07 0.16 -0.20 -0.17 0.09 5 1 -0.21 -0.29 -0.27 -0.31 0.07 0.17 -0.39 -0.11 0.16 6 1 0.17 -0.14 0.39 -0.31 0.08 0.17 0.46 -0.29 -0.26 7 5 0.00 0.00 0.00 0.41 -0.10 -0.22 0.01 0.03 0.00 8 7 0.00 0.00 0.00 -0.31 0.07 0.17 0.01 0.05 0.00 4 5 6 A A A Frequencies -- 638.4907 1069.1334 1069.1526 Red. masses -- 1.0452 1.3346 1.3347 Frc consts -- 0.2510 0.8988 0.8989 IR Inten -- 3.5460 40.5063 40.5098 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.12 -0.10 -0.18 -0.12 0.12 0.53 -0.17 -0.23 2 1 -0.02 -0.01 0.18 0.53 -0.17 -0.26 -0.05 -0.02 0.21 3 1 -0.23 0.08 0.27 -0.42 -0.01 0.14 -0.34 0.15 0.30 4 1 0.56 -0.15 -0.10 0.14 0.09 -0.08 -0.40 0.11 0.13 5 1 -0.28 0.09 0.37 0.30 0.03 -0.11 0.24 -0.09 -0.24 6 1 -0.02 0.00 0.24 -0.37 0.16 0.19 0.03 0.01 -0.16 7 5 -0.01 0.00 -0.03 0.03 0.13 0.00 -0.06 0.01 -0.12 8 7 -0.02 0.01 -0.04 -0.02 -0.10 0.00 0.05 -0.01 0.09 7 8 9 A A A Frequencies -- 1196.1337 1203.5348 1203.5793 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9054 IR Inten -- 108.9434 3.4713 3.4676 Atom AN X Y Z X Y Z X Y Z 1 1 0.56 -0.08 -0.10 0.09 0.72 -0.20 -0.30 0.08 0.00 2 1 0.41 -0.27 -0.29 0.00 -0.02 -0.49 0.35 -0.30 0.45 3 1 0.44 0.01 -0.37 -0.04 0.18 0.39 0.42 0.45 0.31 4 1 -0.02 0.00 0.01 0.00 -0.02 0.01 0.02 -0.01 -0.01 5 1 -0.02 0.01 0.01 0.01 -0.01 -0.01 -0.02 -0.01 0.00 6 1 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 -0.01 7 5 -0.10 0.02 0.05 0.00 -0.07 0.02 -0.04 -0.02 -0.06 8 7 -0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 10 11 12 A A A Frequencies -- 1328.8125 1676.0342 1676.0706 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7471 IR Inten -- 113.6350 27.5662 27.5654 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 -0.01 2 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.01 4 1 0.57 -0.07 -0.07 0.03 0.72 -0.20 -0.33 -0.05 0.03 5 1 0.42 0.05 -0.38 0.03 0.25 0.45 0.42 0.42 0.23 6 1 0.39 -0.31 -0.29 0.06 -0.09 -0.41 0.35 -0.29 0.53 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 8 7 -0.10 0.02 0.05 -0.01 -0.06 0.01 -0.03 -0.01 -0.05 13 14 15 A A A Frequencies -- 2471.9644 2532.0588 2532.0788 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.1966 231.2491 231.2474 Atom AN X Y Z X Y Z X Y Z 1 1 0.15 0.14 0.54 -0.04 -0.05 -0.13 0.20 0.19 0.75 2 1 -0.31 -0.49 -0.04 0.34 0.52 0.05 0.28 0.44 0.02 3 1 -0.23 0.44 -0.30 -0.31 0.58 -0.39 0.10 -0.22 0.13 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 7 5 0.03 -0.01 -0.02 0.00 -0.10 0.04 -0.05 -0.04 -0.08 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 -- 3464.0836 3581.1165 3581.1377 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2518 8.2519 IR Inten -- 2.5109 27.9533 27.9545 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 0.01 2 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.12 0.14 0.55 0.06 0.07 0.34 0.12 0.19 0.70 5 1 -0.25 0.44 -0.28 -0.22 0.34 -0.22 0.31 -0.52 0.30 6 1 -0.33 -0.47 -0.02 0.49 0.65 0.01 0.03 0.06 -0.01 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.03 -0.01 -0.02 -0.02 -0.08 -0.01 -0.03 0.02 -0.07 ------------------- - 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 1 and mass 1.00783 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 5 and mass 11.00931 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 -- 24.55633 103.08797 103.08797 X 0.86319 0.00000 0.50488 Y -0.20646 0.91257 0.35298 Z -0.46074 -0.40892 0.78772 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52715 0.84019 0.84019 Rotational constants (GHZ): 73.49394 17.50681 17.50681 Zero-point vibrational energy 183975.4 (Joules/Mol) 43.97117 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.17 910.67 918.52 918.64 1538.24 (Kelvin) 1538.27 1720.97 1731.62 1731.68 1911.86 2411.44 2411.49 3556.60 3643.06 3643.09 4984.04 5152.42 5152.45 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046572 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.539 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.052 3.111 Vibration 1 0.670 1.740 1.638 Q Log10(Q) Ln(Q) Total Bot 0.378846D-21 -21.421537 -49.324912 Total V=0 0.644931D+11 10.809513 24.889824 Vib (Bot) 0.962905D-32 -32.016416 -73.720523 Vib (Bot) 1 0.735724D+00 -0.133285 -0.306900 Vib (V=0) 0.163921D+01 0.214634 0.494212 Vib (V=0) 1 0.138954D+01 0.142873 0.328976 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578277D+04 3.762136 8.662638 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000715 0.000001075 0.000000350 2 1 0.000000361 -0.000000104 0.000000108 3 1 -0.000001036 -0.000000086 0.000000062 4 1 -0.000001633 -0.000000138 -0.000000030 5 1 -0.000000837 0.000000663 -0.000000653 6 1 -0.000002155 0.000000380 0.000001181 7 5 0.000002758 -0.000000391 -0.000001285 8 7 0.000003257 -0.000001400 0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003257 RMS 0.000001216 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002136 RMS 0.000000906 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 --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08083 0.09028 0.09030 0.10269 0.15520 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44955 0.44956 0.45020 Angle between quadratic step and forces= 27.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00001 0.00001 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15152 0.00000 0.00000 -0.00001 -0.00001 3.15151 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98748 A2 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A3 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A4 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.82557 0.00000 0.00000 0.00001 0.00001 1.82557 A7 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A8 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A9 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A10 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A11 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A12 1.93774 0.00000 0.00000 -0.00002 -0.00002 1.93772 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04721 D3 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 -0.00001 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000027 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.025100D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8741 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.874 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5972 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.874 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5973 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5972 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.8749 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0237 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8748 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.024 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0241 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0001 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9999 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0001 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 2 minutes 16.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 20:58:00 2014.