Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86107/Gau-17769.inp" -scrdir="/home/scan-user-1/run/86107/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17770. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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: ES64L-G09RevD.01 24-Apr-2013 23-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6329403.cx1b/rwf ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tight int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=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; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ NH3BH3 Freq3 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.55986 -0.34654 0. H -0.92523 0.5573 -0.29475 H -0.92523 -1.05371 -0.63537 B 1.10784 -0.34654 0. H 1.41274 -1.45957 0.36295 H 1.41274 -0.10434 -1.1454 H 1.41274 0.52431 0.78245 H -0.92523 -0.5432 0.93011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 estimate D2E/DX2 ! ! R2 R(1,3) 1.0185 estimate D2E/DX2 ! ! R3 R(1,4) 1.6677 estimate D2E/DX2 ! ! R4 R(1,8) 1.0185 estimate D2E/DX2 ! ! R5 R(4,5) 1.2098 estimate D2E/DX2 ! ! R6 R(4,6) 1.2098 estimate D2E/DX2 ! ! R7 R(4,7) 1.2098 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.876 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0229 estimate D2E/DX2 ! ! A3 A(2,1,8) 107.8759 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.023 estimate D2E/DX2 ! ! A5 A(3,1,8) 107.8759 estimate D2E/DX2 ! ! A6 A(4,1,8) 111.0228 estimate D2E/DX2 ! ! A7 A(1,4,5) 104.5976 estimate D2E/DX2 ! ! A8 A(1,4,6) 104.5975 estimate D2E/DX2 ! ! A9 A(1,4,7) 104.5975 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.8738 estimate D2E/DX2 ! ! A11 A(5,4,7) 113.8737 estimate D2E/DX2 ! ! A12 A(6,4,7) 113.8738 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9993 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -59.9992 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 60.0008 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -59.9991 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 60.0009 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -179.9991 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 60.0008 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -179.9991 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -59.9991 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 7 0 -0.559864 -0.346535 -0.000001 2 1 0 -0.925231 0.557299 -0.294745 3 1 0 -0.925232 -1.053708 -0.635371 4 5 0 1.107841 -0.346535 0.000001 5 1 0 1.412739 -1.459573 0.362951 6 1 0 1.412738 -0.104338 -1.145395 7 1 0 1.412735 0.524308 0.782448 8 1 0 -0.925231 -0.543195 0.930114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018471 0.000000 3 H 1.018471 1.646624 0.000000 4 B 1.667705 2.244365 2.244366 0.000000 5 H 2.293851 3.156967 2.574390 1.209772 0.000000 6 H 2.293849 2.574387 2.574399 1.209774 2.027750 7 H 2.293848 2.574397 3.156966 1.209773 2.027748 8 H 1.018470 1.646623 1.646623 2.244363 2.574398 6 7 8 6 H 0.000000 7 H 2.027751 0.000000 8 H 3.156966 2.574384 0.000000 Symmetry turned off by external request. 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 Rotational constants (GHZ): 73.4933447 17.5069461 17.5069425 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427520022 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 off. 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589541. 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) = -83.2246890543 A.U. after 12 cycles NFock= 12 Conv=0.35D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 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 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475567 0.338532 0.338532 0.182976 -0.027571 -0.027571 2 H 0.338532 0.418939 -0.021357 -0.017554 0.003405 -0.001442 3 H 0.338532 -0.021357 0.418940 -0.017554 -0.001442 -0.001442 4 B 0.182976 -0.017554 -0.017554 3.582089 0.417381 0.417380 5 H -0.027571 0.003405 -0.001442 0.417381 0.766687 -0.020034 6 H -0.027571 -0.001442 -0.001442 0.417380 -0.020034 0.766688 7 H -0.027571 -0.001442 0.003405 0.417380 -0.020034 -0.020034 8 H 0.338532 -0.021357 -0.021357 -0.017554 -0.001442 0.003405 7 8 1 N -0.027571 0.338532 2 H -0.001442 -0.021357 3 H 0.003405 -0.021357 4 B 0.417380 -0.017554 5 H -0.020034 -0.001442 6 H -0.020034 0.003405 7 H 0.766688 -0.001442 8 H -0.001442 0.418940 Mulliken charges: 1 1 N -0.591427 2 H 0.302274 3 H 0.302274 4 B 0.035455 5 H -0.116950 6 H -0.116951 7 H -0.116950 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315395 4 B -0.315395 Electronic spatial extent (au): = 128.9376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0146 YY= -15.5735 ZZ= -15.5735 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6274 YY= 0.8137 ZZ= 0.8137 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1511 YYY= 17.1217 ZZZ= 1.2906 XYY= -11.4415 XXY= 6.2427 XXZ= 0.0000 XZZ= -10.7733 YZZ= 4.4654 YYZ= -1.2906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.2172 YYYY= -46.7968 ZZZZ= -34.2849 XXXY= 9.4088 XXXZ= 0.0000 YYYX= 11.1324 YYYZ= 1.3417 ZZZX= -0.4145 ZZZY= -0.4472 XXYY= -28.9106 XXZZ= -26.7473 YYZZ= -12.6529 XXYZ= 0.0000 YYXZ= 0.4145 ZZXY= 4.0324 N-N= 4.044275200223D+01 E-N=-2.729732248955D+02 KE= 8.236807726678D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000020 0.000000318 -0.000000518 2 1 0.000000095 -0.000000980 0.000000454 3 1 -0.000000022 0.000000677 0.000000631 4 5 0.000000756 0.000000343 -0.000000331 5 1 -0.000000174 0.000000906 -0.000000444 6 1 -0.000000309 -0.000000308 0.000001391 7 1 -0.000000215 -0.000000919 -0.000000846 8 1 -0.000000151 -0.000000037 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001494 RMS 0.000000505 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 0.23965 0.23965 0.23965 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)= 0.00000370 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28614 R7 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28613 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A3 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A4 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A5 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D4 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D9 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.421380D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.876 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0229 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.023 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8759 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0228 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5976 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5975 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5975 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8737 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8738 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9993 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 60.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.9991 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.0009 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -179.9991 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 60.0008 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -179.9991 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.559864 -0.346535 -0.000001 2 1 0 -0.925231 0.557299 -0.294745 3 1 0 -0.925232 -1.053708 -0.635371 4 5 0 1.107841 -0.346535 0.000001 5 1 0 1.412739 -1.459573 0.362951 6 1 0 1.412738 -0.104338 -1.145395 7 1 0 1.412735 0.524308 0.782448 8 1 0 -0.925231 -0.543195 0.930114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018471 0.000000 3 H 1.018471 1.646624 0.000000 4 B 1.667705 2.244365 2.244366 0.000000 5 H 2.293851 3.156967 2.574390 1.209772 0.000000 6 H 2.293849 2.574387 2.574399 1.209774 2.027750 7 H 2.293848 2.574397 3.156966 1.209773 2.027748 8 H 1.018470 1.646623 1.646623 2.244363 2.574398 6 7 8 6 H 0.000000 7 H 2.027751 0.000000 8 H 3.156966 2.574384 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4933447 17.5069461 17.5069425 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\23-Jan- 2014\0\\# freq b3lyp/6-31g(d,p) nosymm geom=connectivity opt=tight int =ultrafine scf=conver=9\\NH3BH3 Freq3\\0,1\N,-0.559864,-0.346535,-0.00 0001\H,-0.925231,0.557299,-0.294745\H,-0.925232,-1.053708,-0.635371\B, 1.107841,-0.346535,0.000001\H,1.412739,-1.459573,0.362951\H,1.412738,- 0.104338,-1.145395\H,1.412735,0.524308,0.782448\H,-0.925231,-0.543195, 0.930114\\Version=ES64L-G09RevD.01\HF=-83.2246891\RMSD=3.467e-10\RMSF= 5.816e-07\Dipole=-2.1892964,-0.000001,-0.0000006\Quadrupole=-1.2099125 ,0.6049599,0.6049526,1.4336709,0.0000032,0.0000004\PG=C01 [X(B1H6N1)]\ \@ I HAVE NOT FAILED, I HAVE ONLY DISCOVERED 10,000 WAYS THAT DIDN'T WORK. -- THOMAS A. EDISON Job cpu time: 0 days 0 hours 0 minutes 32.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 15:42:26 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=2,15=1,40=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=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------ NH3BH3 Freq3 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.559864,-0.346535,-0.000001 H,0,-0.925231,0.557299,-0.294745 H,0,-0.925232,-1.053708,-0.635371 B,0,1.107841,-0.346535,0.000001 H,0,1.412739,-1.459573,0.362951 H,0,1.412738,-0.104338,-1.145395 H,0,1.412735,0.524308,0.782448 H,0,-0.925231,-0.543195,0.930114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6677 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.2098 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.876 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0229 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.8759 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.023 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 107.8759 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 111.0228 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 104.5976 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 104.5975 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 104.5975 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 113.8738 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 113.8737 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 113.8738 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9993 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -59.9992 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 60.0008 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -59.9991 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 60.0009 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -179.9991 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 60.0008 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -179.9991 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) -59.9991 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 7 0 -0.559864 -0.346535 -0.000001 2 1 0 -0.925231 0.557299 -0.294745 3 1 0 -0.925232 -1.053708 -0.635371 4 5 0 1.107841 -0.346535 0.000001 5 1 0 1.412739 -1.459573 0.362951 6 1 0 1.412738 -0.104338 -1.145395 7 1 0 1.412735 0.524308 0.782448 8 1 0 -0.925231 -0.543195 0.930114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.018471 0.000000 3 H 1.018471 1.646624 0.000000 4 B 1.667705 2.244365 2.244366 0.000000 5 H 2.293851 3.156967 2.574390 1.209772 0.000000 6 H 2.293849 2.574387 2.574399 1.209774 2.027750 7 H 2.293848 2.574397 3.156966 1.209773 2.027748 8 H 1.018470 1.646623 1.646623 2.244363 2.574398 6 7 8 6 H 0.000000 7 H 2.027751 0.000000 8 H 3.156966 2.574384 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4933447 17.5069461 17.5069425 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427520022 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 off. 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589541. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -83.2246890543 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -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= 1.38D+01 1.88D+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= 1.66D-01 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.37D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.33D-04. 23 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.18D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 125 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. ********************************************************************** 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 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 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 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475567 0.338532 0.338532 0.182976 -0.027571 -0.027571 2 H 0.338532 0.418939 -0.021357 -0.017554 0.003405 -0.001442 3 H 0.338532 -0.021357 0.418940 -0.017554 -0.001442 -0.001442 4 B 0.182976 -0.017554 -0.017554 3.582089 0.417381 0.417380 5 H -0.027571 0.003405 -0.001442 0.417381 0.766687 -0.020034 6 H -0.027571 -0.001442 -0.001442 0.417380 -0.020034 0.766688 7 H -0.027571 -0.001442 0.003405 0.417380 -0.020034 -0.020034 8 H 0.338532 -0.021357 -0.021357 -0.017554 -0.001442 0.003405 7 8 1 N -0.027571 0.338532 2 H -0.001442 -0.021357 3 H 0.003405 -0.021357 4 B 0.417380 -0.017554 5 H -0.020034 -0.001442 6 H -0.020034 0.003405 7 H 0.766688 -0.001442 8 H -0.001442 0.418940 Mulliken charges: 1 1 N -0.591427 2 H 0.302274 3 H 0.302274 4 B 0.035455 5 H -0.116950 6 H -0.116951 7 H -0.116950 8 H 0.302274 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315395 4 B -0.315395 APT charges: 1 1 N -0.363347 2 H 0.180657 3 H 0.180656 4 B 0.527374 5 H -0.235331 6 H -0.235335 7 H -0.235330 8 H 0.180656 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178622 4 B -0.178622 Electronic spatial extent (au): = 128.9376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.0146 YY= -15.5735 ZZ= -15.5735 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6274 YY= 0.8137 ZZ= 0.8137 XY= 1.9283 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1511 YYY= 17.1217 ZZZ= 1.2906 XYY= -11.4415 XXY= 6.2427 XXZ= 0.0000 XZZ= -10.7733 YZZ= 4.4654 YYZ= -1.2906 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.2172 YYYY= -46.7968 ZZZZ= -34.2849 XXXY= 9.4088 XXXZ= 0.0000 YYYX= 11.1324 YYYZ= 1.3417 ZZZX= -0.4145 ZZZY= -0.4472 XXYY= -28.9106 XXZZ= -26.7473 YYZZ= -12.6529 XXYZ= 0.0000 YYXZ= 0.4145 ZZXY= 4.0324 N-N= 4.044275200223D+01 E-N=-2.729732248955D+02 KE= 8.236807726678D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.233 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 --- -2.3973 -2.1481 -0.0016 -0.0015 -0.0009 2.6916 Low frequencies --- 263.4474 632.9795 638.4324 Diagonal vibrational polarizability: 5.0237775 2.5456128 2.5456793 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 -- 263.4474 632.9795 638.4324 Red. masses -- 1.0078 5.0021 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0102 3.5473 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 2 1 0.00 0.14 0.43 0.36 0.00 0.00 0.54 0.18 0.03 3 1 0.00 0.30 -0.33 0.36 0.00 0.00 -0.47 0.19 0.00 4 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 5 1 0.00 0.11 0.35 -0.29 0.03 -0.01 0.42 0.11 0.03 6 1 0.00 -0.36 -0.08 -0.29 -0.01 0.03 -0.06 0.15 0.02 7 1 0.00 0.24 -0.27 -0.29 -0.02 -0.02 -0.36 0.13 -0.01 8 1 0.00 -0.44 -0.09 0.36 0.00 0.00 -0.07 0.21 0.02 4 5 6 A A A Frequencies -- 638.4752 1069.1732 1069.1745 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5463 40.5092 40.5060 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.05 0.00 -0.05 0.09 0.00 0.09 0.05 2 1 0.23 0.00 -0.21 0.33 0.02 -0.10 -0.30 -0.07 -0.08 3 1 0.35 0.03 -0.20 0.09 0.07 -0.10 0.44 -0.07 -0.03 4 5 0.00 0.00 0.03 0.00 0.07 -0.12 0.00 -0.12 -0.07 5 1 0.18 0.00 -0.15 -0.47 0.01 0.12 0.42 0.06 0.11 6 1 -0.45 0.00 -0.11 0.60 -0.06 0.03 0.20 0.15 0.04 7 1 0.28 0.03 -0.13 -0.13 -0.10 0.13 -0.62 0.05 0.00 8 1 -0.58 0.01 -0.17 -0.42 0.05 -0.06 -0.14 -0.11 -0.05 7 8 9 A A A Frequencies -- 1196.2016 1203.5447 1203.5618 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9647 3.4673 3.4690 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 2 1 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.00 3 1 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.01 4 5 0.11 0.00 0.00 0.00 -0.04 -0.06 0.00 -0.06 0.04 5 1 -0.55 -0.17 0.05 -0.06 0.20 0.71 -0.28 -0.17 -0.10 6 1 -0.55 0.04 -0.17 -0.21 0.51 0.01 0.19 0.53 0.20 7 1 -0.55 0.13 0.12 0.27 -0.25 0.09 0.09 0.44 -0.56 8 1 0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7758 1676.0327 1676.0417 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6259 27.5663 27.5672 Atom AN X Y Z X Y Z X Y Z 1 7 0.11 0.00 0.00 0.00 -0.05 -0.03 0.00 0.03 -0.05 2 1 -0.53 -0.20 0.07 -0.20 0.06 0.53 0.20 0.27 0.48 3 1 -0.53 0.16 0.14 0.28 0.03 -0.25 0.08 -0.51 0.51 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 8 1 -0.53 0.04 -0.21 -0.07 0.72 0.11 -0.28 -0.15 -0.18 13 14 15 A A A Frequencies -- 2471.9547 2532.0427 2532.0556 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2217 IR Inten -- 67.2030 231.2601 231.2482 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 4 5 0.04 0.00 0.00 0.00 -0.03 0.10 0.00 0.10 0.03 5 1 -0.15 0.53 -0.17 -0.11 0.40 -0.12 0.18 -0.63 0.21 6 1 -0.15 -0.12 0.55 0.21 0.16 -0.77 0.01 0.02 -0.03 7 1 -0.15 -0.41 -0.37 -0.10 -0.28 -0.23 -0.19 -0.51 -0.47 8 1 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3464.0809 3581.1246 3581.1379 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2610 8.2518 8.2519 IR Inten -- 2.5114 27.9584 27.9582 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 -0.04 0.07 0.00 0.07 0.04 2 1 -0.18 0.52 -0.17 -0.22 0.56 -0.17 0.18 -0.46 0.16 3 1 -0.18 -0.41 -0.37 -0.05 -0.11 -0.08 -0.28 -0.56 -0.50 4 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 -0.18 -0.11 0.54 0.27 0.14 -0.70 0.10 0.07 -0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55653 103.08715 103.08717 X 1.00000 0.00000 0.00000 Y 0.00000 0.05527 0.99847 Z 0.00000 0.99847 -0.05527 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52712 0.84020 0.84020 Rotational constants (GHZ): 73.49334 17.50695 17.50694 Zero-point vibrational energy 183975.1 (Joules/Mol) 43.97111 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.04 910.72 918.56 918.62 1538.30 (Kelvin) 1538.30 1721.07 1731.63 1731.65 1911.81 2411.43 2411.45 3556.59 3643.04 3643.06 4984.03 5152.43 5152.45 Zero-point correction= 0.070072 (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= -83.154617 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 59.540 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 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378944D-21 -21.421425 -49.324655 Total V=0 0.645032D+11 10.809581 24.889981 Vib (Bot) 0.963156D-32 -32.016303 -73.720262 Vib (Bot) 1 0.736013D+00 -0.133115 -0.306508 Vib (V=0) 0.163947D+01 0.214703 0.494373 Vib (V=0) 1 0.138978D+01 0.142947 0.329148 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578275D+04 3.762134 8.662635 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000020 0.000000318 -0.000000518 2 1 0.000000095 -0.000000980 0.000000454 3 1 -0.000000022 0.000000677 0.000000631 4 5 0.000000756 0.000000344 -0.000000331 5 1 -0.000000174 0.000000906 -0.000000444 6 1 -0.000000309 -0.000000308 0.000001391 7 1 -0.000000215 -0.000000919 -0.000000846 8 1 -0.000000151 -0.000000037 -0.000000338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001391 RMS 0.000000582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001494 RMS 0.000000505 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 --- 0.08084 0.09028 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44956 0.44956 0.45020 Angle between quadratic step and forces= 66.90 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000467 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R4 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28614 R7 2.28614 0.00000 0.00000 -0.00001 -0.00001 2.28613 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A3 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A4 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A5 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A8 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A12 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 D1 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D2 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000010 0.000060 YES RMS Displacement 0.000005 0.000040 YES Predicted change in Energy=-1.525739D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0185 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(4,5) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,7) 1.2098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.876 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0229 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8759 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.023 -DE/DX = 0.0 ! ! A5 A(3,1,8) 107.8759 -DE/DX = 0.0 ! ! A6 A(4,1,8) 111.0228 -DE/DX = 0.0 ! ! A7 A(1,4,5) 104.5976 -DE/DX = 0.0 ! ! A8 A(1,4,6) 104.5975 -DE/DX = 0.0 ! ! A9 A(1,4,7) 104.5975 -DE/DX = 0.0 ! ! A10 A(5,4,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,4,7) 113.8737 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.8738 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9993 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -59.9992 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 60.0008 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.9991 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 60.0009 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -179.9991 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 60.0008 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -179.9991 -DE/DX = 0.0 ! ! 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 2 minutes 8.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 23 15:42:43 2014.