Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3812. 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: EM64W-G09RevD.01 13-Apr-2013 24-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultrafine opt=vti ght ---------------------------------------------------------------------- 1/7=1,14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,14=-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=2,38=5/2; 7/30=1/1,2,3,16; 1/7=1,14=-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 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.01684 0.93441 -0.00004 H -1.01692 -0.49177 -0.82339 H -1.01693 -0.49174 0.82337 H 1.32173 -1.18725 0.00003 H 1.32154 0.56926 -1.01411 H 1.32152 0.56931 1.01408 N -0.65142 -0.01637 -0.00001 B 1.01672 -0.0163 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.21 estimate D2E/DX2 ! ! R5 R(5,8) 1.21 estimate D2E/DX2 ! ! R6 R(6,8) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.873 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8729 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0212 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8693 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0298 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0297 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8796 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8797 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5972 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8728 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.591 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.591 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9998 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9968 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9962 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0005 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0029 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9959 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0002 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9963 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0033 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 -1.016838 0.934410 -0.000035 2 1 0 -1.016917 -0.491774 -0.823386 3 1 0 -1.016929 -0.491742 0.823372 4 1 0 1.321726 -1.187253 0.000029 5 1 0 1.321537 0.569262 -1.014108 6 1 0 1.321520 0.569309 1.014085 7 7 0 -0.651417 -0.016371 -0.000014 8 5 0 1.016723 -0.016299 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646787 0.000000 3 H 1.646787 1.646758 0.000000 4 H 3.157584 2.575064 2.575060 0.000000 5 H 2.574815 2.574983 3.157608 2.028255 0.000000 6 H 2.574812 3.157607 2.574984 2.028255 2.028193 7 N 1.018586 1.018597 1.018598 2.294397 2.294319 8 B 2.244820 2.244935 2.244934 1.210025 1.210045 6 7 8 6 H 0.000000 7 N 2.294319 0.000000 8 B 1.210044 1.668140 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): 73.4666959 17.4986250 17.4984831 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 40.4345750659 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= 8.41D-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=2589421. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889323 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41342 -6.67466 -0.94738 -0.54784 -0.54783 Alpha occ. eigenvalues -- -0.50375 -0.34681 -0.26701 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10581 0.10582 0.18565 0.22062 Alpha virt. eigenvalues -- 0.22064 0.24955 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65292 0.65294 0.66862 0.78870 0.80134 Alpha virt. eigenvalues -- 0.80135 0.88739 0.95654 0.95656 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54901 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76065 1.76069 2.00515 2.08657 Alpha virt. eigenvalues -- 2.18091 2.18093 2.27031 2.27033 2.29435 Alpha virt. eigenvalues -- 2.44310 2.44314 2.44792 2.69149 2.69152 Alpha virt. eigenvalues -- 2.72441 2.90645 2.90647 3.04020 3.16344 Alpha virt. eigenvalues -- 3.21875 3.21878 3.40165 3.40168 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418947 -0.021354 -0.021354 0.003399 -0.001438 -0.001438 2 H -0.021354 0.418967 -0.021359 -0.001438 -0.001439 0.003400 3 H -0.021354 -0.021359 0.418967 -0.001438 0.003400 -0.001439 4 H 0.003399 -0.001438 -0.001438 0.766690 -0.020036 -0.020036 5 H -0.001438 -0.001439 0.003400 -0.020036 0.766731 -0.020043 6 H -0.001438 0.003400 -0.001439 -0.020036 -0.020043 0.766731 7 N 0.338493 0.338484 0.338484 -0.027544 -0.027549 -0.027549 8 B -0.017534 -0.017531 -0.017531 0.417349 0.417341 0.417341 7 8 1 H 0.338493 -0.017534 2 H 0.338484 -0.017531 3 H 0.338484 -0.017531 4 H -0.027544 0.417349 5 H -0.027549 0.417341 6 H -0.027549 0.417341 7 N 6.475962 0.182829 8 B 0.182829 3.582073 Mulliken charges: 1 1 H 0.302281 2 H 0.302270 3 H 0.302270 4 H -0.116946 5 H -0.116966 6 H -0.116966 7 N -0.591609 8 B 0.035666 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315212 8 B -0.315212 Electronic spatial extent (au): = 119.0433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5647 Y= -0.0003 Z= 0.0000 Tot= 5.5647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9975 YY= -15.5748 ZZ= -15.5751 XY= 0.0909 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9483 YY= 0.4744 ZZ= 0.4740 XY= 0.0909 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3590 YYY= 2.3534 ZZZ= 0.0003 XYY= -9.3542 XXY= 0.2769 XXZ= 0.0001 XZZ= -9.3528 YZZ= -1.3380 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.2300 YYYY= -34.4251 ZZZZ= -34.2963 XXXY= 0.3639 XXXZ= -0.0001 YYYX= -0.2013 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -24.9232 XXZZ= -24.9186 YYZZ= -11.3842 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8091 N-N= 4.043457506585D+01 E-N=-2.729557761212D+02 KE= 8.236640213181D+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 1 0.000039426 -0.000090856 -0.000000029 2 1 0.000048075 0.000051262 0.000080796 3 1 0.000048198 0.000051539 -0.000081282 4 1 -0.000036127 0.000112917 0.000000035 5 1 -0.000034215 -0.000062748 0.000099857 6 1 -0.000034145 -0.000062654 -0.000099558 7 7 -0.000029056 -0.000012265 0.000000587 8 5 -0.000002156 0.000012806 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112917 RMS 0.000057069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122621 RMS 0.000056290 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 0.05427 0.05428 0.06603 0.06603 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19626 0.23946 0.23946 0.23948 Eigenvalues --- 0.44563 0.44563 0.44564 RFO step: Lambda=-3.19999825D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028141 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92485 -0.00010 0.00000 -0.00022 -0.00022 1.92463 R2 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R3 1.92487 -0.00011 0.00000 -0.00024 -0.00024 1.92463 R4 2.28662 -0.00012 0.00000 -0.00049 -0.00049 2.28612 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15233 -0.00011 0.00000 -0.00054 -0.00054 3.15178 A1 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A3 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93767 A4 1.88267 0.00001 0.00000 0.00009 0.00009 1.88276 A5 1.93784 -0.00001 0.00000 -0.00007 -0.00007 1.93777 A6 1.93783 -0.00001 0.00000 -0.00006 -0.00006 1.93777 A7 1.98757 0.00000 0.00000 0.00001 0.00001 1.98758 A8 1.98758 0.00000 0.00000 0.00001 0.00001 1.98758 A9 1.82557 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A10 1.98746 0.00001 0.00000 0.00007 0.00007 1.98753 A11 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 A12 1.82546 0.00000 0.00000 -0.00002 -0.00002 1.82544 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04714 0.00000 0.00000 -0.00003 -0.00003 -1.04717 D3 1.04713 0.00000 0.00000 0.00004 0.00004 1.04717 D4 -1.04721 0.00000 0.00000 -0.00001 -0.00001 -1.04722 D5 1.04725 0.00000 0.00000 -0.00004 -0.00004 1.04721 D6 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D7 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D8 -3.14153 0.00000 0.00000 -0.00002 -0.00002 -3.14155 D9 -1.04726 0.00000 0.00000 0.00005 0.00005 -1.04721 Item Value Threshold Converged? Maximum Force 0.000123 0.000002 NO RMS Force 0.000056 0.000001 NO Maximum Displacement 0.000536 0.000006 NO RMS Displacement 0.000281 0.000004 NO Predicted change in Energy=-1.599999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016642 0.934302 -0.000036 2 1 0 -1.016651 -0.491722 -0.823309 3 1 0 -1.016664 -0.491687 0.823296 4 1 0 1.321443 -1.186999 0.000028 5 1 0 1.321306 0.569126 -1.013905 6 1 0 1.321290 0.569170 1.013884 7 7 0 -0.651265 -0.016370 -0.000014 8 5 0 1.016588 -0.016277 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646609 0.000000 3 H 1.646609 1.646605 0.000000 4 H 3.156985 2.574486 2.574484 0.000000 5 H 2.574352 2.574446 3.157014 2.027815 0.000000 6 H 2.574350 3.157014 2.574446 2.027815 2.027789 7 N 1.018468 1.018471 1.018471 2.293893 2.293865 8 B 2.244465 2.244537 2.244537 1.209763 1.209774 6 7 8 6 H 0.000000 7 N 2.293865 0.000000 8 B 1.209774 1.667852 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): 73.4914118 17.5049761 17.5049271 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 40.4414746256 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" B after Tr= 0.000039 0.000009 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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. SCF Done: E(RB3LYP) = -83.2246890994 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0104 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 1 0.000000849 0.000001372 -0.000000015 2 1 0.000004575 -0.000000007 -0.000001160 3 1 0.000004548 -0.000000002 0.000001139 4 1 0.000007420 0.000002167 0.000000022 5 1 0.000007522 -0.000004074 0.000003035 6 1 0.000007546 -0.000004078 -0.000002985 7 7 0.000011902 0.000000246 0.000000056 8 5 -0.000044363 0.000004376 -0.000000092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044363 RMS 0.000010001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021875 RMS 0.000006649 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.67D-07 DEPred=-1.60D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06589 0.06603 Eigenvalues --- 0.15380 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16097 0.18585 0.23934 0.23946 0.24737 Eigenvalues --- 0.44555 0.44563 0.45148 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.09980403D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04624 -0.04624 Iteration 1 RMS(Cart)= 0.00003858 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 -0.00001 0.00001 0.00000 1.92462 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R3 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92462 R4 2.28612 0.00000 -0.00002 0.00001 -0.00001 2.28611 R5 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00002 0.00000 -0.00002 2.28612 R7 3.15178 -0.00002 -0.00003 -0.00010 -0.00013 3.15166 A1 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A2 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A3 1.93767 0.00000 0.00000 0.00001 0.00001 1.93768 A4 1.88276 0.00000 0.00000 0.00002 0.00003 1.88279 A5 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A6 1.93777 -0.00001 0.00000 -0.00003 -0.00004 1.93773 A7 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A8 1.98758 -0.00001 0.00000 -0.00007 -0.00007 1.98751 A9 1.82548 0.00001 0.00000 0.00006 0.00006 1.82554 A10 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A11 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 A12 1.82544 0.00001 0.00000 0.00008 0.00008 1.82552 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04717 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D3 1.04717 0.00000 0.00000 0.00001 0.00002 1.04719 D4 -1.04722 0.00000 0.00000 0.00001 0.00001 -1.04721 D5 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D6 3.14155 0.00000 0.00000 0.00002 0.00002 3.14157 D7 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04721 D8 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000007 0.000001 NO Maximum Displacement 0.000140 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.944138D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016654 0.934305 -0.000037 2 1 0 -1.016621 -0.491725 -0.823314 3 1 0 -1.016634 -0.491690 0.823302 4 1 0 1.321438 -1.186965 0.000027 5 1 0 1.321324 0.569101 -1.013882 6 1 0 1.321307 0.569146 1.013861 7 7 0 -0.651270 -0.016362 -0.000014 8 5 0 1.016514 -0.016268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646617 0.000000 3 H 1.646617 1.646616 0.000000 4 H 3.156970 2.574446 2.574446 0.000000 5 H 2.574373 2.574423 3.156987 2.027753 0.000000 6 H 2.574372 3.156987 2.574423 2.027753 2.027744 7 N 1.018467 1.018467 1.018467 2.293881 2.293867 8 B 2.244406 2.244447 2.244447 1.209756 1.209762 6 7 8 6 H 0.000000 7 N 2.293867 0.000000 8 B 1.209762 1.667784 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): 73.4935458 17.5058771 17.5058596 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 40.4421739929 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" B after Tr= -0.000035 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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. SCF Done: E(RB3LYP) = -83.2246891048 A.U. after 5 cycles NFock= 5 Conv=0.41D-08 -V/T= 2.0104 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 1 -0.000001051 0.000001744 -0.000000001 2 1 0.000000512 -0.000001003 -0.000001908 3 1 0.000000494 -0.000001004 0.000001910 4 1 0.000002867 -0.000003666 0.000000009 5 1 0.000003243 0.000000566 -0.000002734 6 1 0.000003254 0.000000556 0.000002737 7 7 0.000012973 0.000001436 0.000000003 8 5 -0.000022291 0.000001370 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022291 RMS 0.000005558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012928 RMS 0.000003160 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-09 DEPred=-3.94D-09 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.27D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00230 0.05379 0.05428 0.06385 0.06603 Eigenvalues --- 0.09621 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16067 0.18697 0.23943 0.23946 0.26776 Eigenvalues --- 0.44563 0.44569 0.45837 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-8.27352852D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62027 -0.64199 0.02172 Iteration 1 RMS(Cart)= 0.00002896 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 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28611 0.00000 0.00000 0.00002 0.00002 2.28613 R5 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00002 0.00001 2.28613 R7 3.15166 -0.00001 -0.00007 -0.00006 -0.00013 3.15153 A1 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A2 1.88279 0.00000 0.00001 0.00000 0.00001 1.88280 A3 1.93768 0.00000 0.00000 0.00001 0.00002 1.93770 A4 1.88279 0.00000 0.00002 0.00000 0.00001 1.88280 A5 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A6 1.93773 0.00000 -0.00002 0.00000 -0.00002 1.93771 A7 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A8 1.98751 0.00000 -0.00004 0.00000 -0.00004 1.98747 A9 1.82554 0.00000 0.00004 -0.00001 0.00003 1.82557 A10 1.98749 0.00000 -0.00003 0.00001 -0.00002 1.98748 A11 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 A12 1.82552 0.00000 0.00005 0.00000 0.00005 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D3 1.04719 0.00000 0.00001 0.00000 0.00001 1.04720 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14157 0.00000 0.00001 0.00001 0.00002 3.14159 D7 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04720 D8 -3.14157 0.00000 -0.00001 -0.00001 -0.00002 -3.14159 D9 -1.04720 0.00000 0.00001 0.00000 0.00000 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.300649D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016658 0.934309 -0.000037 2 1 0 -1.016586 -0.491729 -0.823319 3 1 0 -1.016599 -0.491693 0.823306 4 1 0 1.321416 -1.186960 0.000027 5 1 0 1.321324 0.569093 -1.013882 6 1 0 1.321308 0.569137 1.013861 7 7 0 -0.651257 -0.016354 -0.000014 8 5 0 1.016458 -0.016261 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646625 1.646625 0.000000 4 H 3.156955 2.574393 2.574393 0.000000 5 H 2.574378 2.574389 3.156963 2.027741 0.000000 6 H 2.574378 3.156963 2.574389 2.027741 2.027744 7 N 1.018468 1.018468 1.018468 2.293852 2.293852 8 B 2.244358 2.244369 2.244369 1.209766 1.209768 6 7 8 6 H 0.000000 7 N 2.293852 0.000000 8 B 1.209768 1.667716 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): 73.4936057 17.5068421 17.5068382 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 40.4427392975 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" B after Tr= -0.000015 0.000008 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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. SCF Done: E(RB3LYP) = -83.2246891062 A.U. after 5 cycles NFock= 5 Conv=0.39D-08 -V/T= 2.0104 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 1 -0.000001370 0.000000392 0.000000002 2 1 -0.000001269 -0.000000224 -0.000000441 3 1 -0.000001274 -0.000000226 0.000000446 4 1 0.000000119 -0.000001362 -0.000000002 5 1 0.000000513 0.000000544 -0.000001038 6 1 0.000000513 0.000000541 0.000001029 7 7 0.000005234 0.000000761 -0.000000008 8 5 -0.000002466 -0.000000426 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005234 RMS 0.000001371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001390 RMS 0.000000743 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.44D-09 DEPred=-1.30D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.70D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00230 0.05310 0.05428 0.06373 0.06602 Eigenvalues --- 0.09051 0.16000 0.16000 0.16000 0.16058 Eigenvalues --- 0.16518 0.19550 0.23931 0.23946 0.24077 Eigenvalues --- 0.44563 0.44568 0.44719 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.52338815D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.18574 -0.26752 0.07764 0.00414 Iteration 1 RMS(Cart)= 0.00000381 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00001 0.00000 0.00001 2.28613 R5 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00001 0.00000 0.00001 2.28614 R7 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A2 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A3 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A4 1.88280 0.00000 0.00000 -0.00001 -0.00001 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 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 -1.04719 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.274453D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016664 0.934307 -0.000037 2 1 0 -1.016586 -0.491729 -0.823317 3 1 0 -1.016599 -0.491693 0.823305 4 1 0 1.321414 -1.186962 0.000027 5 1 0 1.321327 0.569094 -1.013884 6 1 0 1.321311 0.569138 1.013863 7 7 0 -0.651253 -0.016353 -0.000014 8 5 0 1.016455 -0.016260 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646623 1.646622 0.000000 4 H 3.156959 2.574391 2.574391 0.000000 5 H 2.574387 2.574392 3.156965 2.027745 0.000000 6 H 2.574387 3.156965 2.574392 2.027745 2.027747 7 N 1.018469 1.018469 1.018469 2.293848 2.293851 8 B 2.244360 2.244366 2.244365 1.209769 1.209771 6 7 8 6 H 0.000000 7 N 2.293851 0.000000 8 B 1.209771 1.667708 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): 73.4935210 17.5069204 17.5069176 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 40.4427641255 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" B after Tr= 0.000002 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589421. 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. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0104 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 1 -0.000000476 0.000000203 0.000000000 2 1 -0.000000535 0.000000072 -0.000000102 3 1 -0.000000536 0.000000072 0.000000102 4 1 -0.000000272 -0.000000149 -0.000000001 5 1 0.000000028 -0.000000081 0.000000022 6 1 0.000000027 -0.000000081 -0.000000025 7 7 0.000001833 0.000000237 0.000000000 8 5 -0.000000070 -0.000000273 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001833 RMS 0.000000432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000553 RMS 0.000000229 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.84D-11 DEPred=-4.27D-11 R= 1.37D+00 Trust test= 1.37D+00 RLast= 2.67D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 Eigenvalues --- 0.00230 0.05204 0.05428 0.06429 0.06602 Eigenvalues --- 0.08489 0.12605 0.16000 0.16000 0.16001 Eigenvalues --- 0.16090 0.19131 0.23944 0.23946 0.26124 Eigenvalues --- 0.44305 0.44563 0.44611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.12974576D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.61292 -0.68111 0.07975 -0.00806 -0.00351 Iteration 1 RMS(Cart)= 0.00000187 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00001 0.00000 0.00001 1.93771 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 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 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.00000 0.00000 -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 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.911833D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016667 0.934306 -0.000037 2 1 0 -1.016586 -0.491728 -0.823316 3 1 0 -1.016599 -0.491693 0.823304 4 1 0 1.321413 -1.186963 0.000027 5 1 0 1.321328 0.569094 -1.013884 6 1 0 1.321312 0.569138 1.013863 7 7 0 -0.651250 -0.016352 -0.000014 8 5 0 1.016456 -0.016260 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 N 1.018470 1.018470 1.018470 2.293846 2.293849 8 B 2.244363 2.244366 2.244366 1.209769 1.209771 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209771 1.667706 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): 73.4935712 17.5069384 17.5069372 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 40.4427722382 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" B after Tr= 0.000002 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=2589421. 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. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0104 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 1 0.000000092 0.000000129 0.000000000 2 1 -0.000000059 0.000000160 0.000000017 3 1 -0.000000059 0.000000160 -0.000000017 4 1 -0.000000157 -0.000000126 0.000000000 5 1 0.000000072 -0.000000146 0.000000021 6 1 0.000000072 -0.000000146 -0.000000021 7 7 0.000000005 0.000000091 0.000000001 8 5 0.000000034 -0.000000122 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000160 RMS 0.000000092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000036 RMS 0.000000014 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.99D-12 DEPred=-5.91D-12 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.21D-05 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 Eigenvalues --- 0.00230 0.05194 0.05428 0.06373 0.06602 Eigenvalues --- 0.08405 0.10567 0.16000 0.16000 0.16001 Eigenvalues --- 0.16089 0.19163 0.23943 0.23946 0.25457 Eigenvalues --- 0.44438 0.44563 0.44601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.19601297D-14. DidBck=F Rises=F RFO-DIIS coefs: 1.03539 -0.03494 -0.00459 0.00643 -0.00230 Iteration 1 RMS(Cart)= 0.00000013 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 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 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.00000 0.00000 -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 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000000 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-1.516868D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.876 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.876 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0228 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8758 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.023 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.023 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8738 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5975 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5975 -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) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.016667 0.934306 -0.000037 2 1 0 -1.016586 -0.491728 -0.823316 3 1 0 -1.016599 -0.491693 0.823304 4 1 0 1.321413 -1.186963 0.000027 5 1 0 1.321328 0.569094 -1.013884 6 1 0 1.321312 0.569138 1.013863 7 7 0 -0.651250 -0.016352 -0.000014 8 5 0 1.016456 -0.016260 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 N 1.018470 1.018470 1.018470 2.293846 2.293849 8 B 2.244363 2.244366 2.244366 1.209769 1.209771 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209771 1.667706 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): 73.4935712 17.5069384 17.5069372 ********************************************************************** 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 0.24969 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 -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 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 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475567 0.182976 8 B 0.182976 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315395 8 B -0.315395 Electronic spatial extent (au): = 119.0042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9975 YY= -15.5735 ZZ= -15.5735 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9493 YY= 0.4747 ZZ= 0.4747 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3516 YYY= 2.3523 ZZZ= 0.0003 XYY= -9.3517 XXY= 0.2771 XXZ= 0.0001 XZZ= -9.3500 YZZ= -1.3379 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.1779 YYYY= -34.4135 ZZZZ= -34.2848 XXXY= 0.3626 XXXZ= -0.0001 YYYX= -0.2011 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -24.9127 XXZZ= -24.9083 YYZZ= -11.3804 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8084 N-N= 4.044277223816D+01 E-N=-2.729732741872D+02 KE= 8.236808775056D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EJ311|24- Jan-2014|0||# freq b3lyp/6-31g(d,p) nosymm geom=connectivity int=ultra fine opt=vtight||nh3bh3 freq||0,1|H,-1.0166673981,0.9343061634,-0.0000 370758|H,-1.0165864467,-0.4917282728,-0.8233163641|H,-1.0165994989,-0. 4916925491,0.8233040876|H,1.3214126439,-1.1869626206,0.0000274749|H,1. 3213279715,0.5690938647,-1.013884155|H,1.3213118959,0.5691378425,1.013 8629242|N,-0.6512501213,-0.0163519685,-0.0000135557|B,1.0164559538,-0. 0162604596,-0.0000003361||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD =6.593e-009|RMSF=9.184e-008|Dipole=-2.189294,-0.0001198,-0.0000174|Qua drupole=-0.7058025,0.3529085,0.3528941,0.0674471,0.0000263,0.0000005|P G=C01 [X(B1H6N1)]||@ Not by the face shall a man be known, but by the mask. -- Karen Blixen Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:18:40 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=1,10=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=2,98=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=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.chk" ----------- nh3bh3 freq ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0166673981,0.9343061634,-0.0000370758 H,0,-1.0165864467,-0.4917282728,-0.8233163641 H,0,-1.0165994989,-0.4916925491,0.8233040876 H,0,1.3214126439,-1.1869626206,0.0000274749 H,0,1.3213279715,0.5690938647,-1.013884155 H,0,1.3213118959,0.5691378425,1.0138629242 N,0,-0.6512501213,-0.0163519685,-0.0000135557 B,0,1.0164559538,-0.0162604596,-0.0000003361 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.876 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.876 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0228 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8758 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.023 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.023 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8738 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8738 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5974 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8738 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5975 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5975 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) 60.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -180.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0 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 -1.016667 0.934306 -0.000037 2 1 0 -1.016586 -0.491728 -0.823316 3 1 0 -1.016599 -0.491693 0.823304 4 1 0 1.321413 -1.186963 0.000027 5 1 0 1.321328 0.569094 -1.013884 6 1 0 1.321312 0.569138 1.013863 7 7 0 -0.651250 -0.016352 -0.000014 8 5 0 1.016456 -0.016260 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646620 0.000000 4 H 3.156960 2.574390 2.574390 0.000000 5 H 2.574391 2.574394 3.156966 2.027745 0.000000 6 H 2.574391 3.156966 2.574394 2.027745 2.027747 7 N 1.018470 1.018470 1.018470 2.293846 2.293849 8 B 2.244363 2.244366 2.244366 1.209769 1.209771 6 7 8 6 H 0.000000 7 N 2.293849 0.000000 8 B 1.209771 1.667706 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): 73.4935712 17.5069384 17.5069372 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 40.4427722382 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: "\\ic.ac.uk\homes\ej311\Desktop\TRY\NH3BH3 freq.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=2589421. 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. SCF Done: E(RB3LYP) = -83.2246891063 A.U. after 1 cycles NFock= 1 Conv=0.40D-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= 1.38D+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 1.22D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.06D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.11D-15 Solved reduced A of dimension 124 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 0.24969 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 -- 2.18108 2.18108 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72451 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 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418940 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418940 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338532 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338532 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475567 0.182976 8 B 0.182976 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591427 8 B 0.035457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315395 8 B -0.315395 APT charges: 1 1 H 0.180656 2 H 0.180655 3 H 0.180655 4 H -0.235328 5 H -0.235331 6 H -0.235331 7 N -0.363347 8 B 0.527372 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178618 8 B -0.178618 Electronic spatial extent (au): = 119.0042 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= -0.0003 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9975 YY= -15.5735 ZZ= -15.5735 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9493 YY= 0.4747 ZZ= 0.4747 XY= 0.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3516 YYY= 2.3523 ZZZ= 0.0003 XYY= -9.3517 XXY= 0.2771 XXZ= 0.0001 XZZ= -9.3500 YZZ= -1.3379 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -113.1779 YYYY= -34.4135 ZZZZ= -34.2848 XXXY= 0.3626 XXXZ= -0.0001 YYYX= -0.2011 YYYZ= 0.0000 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -24.9127 XXZZ= -24.9083 YYZZ= -11.3804 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8084 N-N= 4.044277223816D+01 E-N=-2.729732742937D+02 KE= 8.236808779942D+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 --- -2.9032 -1.3508 -0.0010 -0.0010 -0.0007 3.6230 Low frequencies --- 263.3605 632.9764 638.4446 Diagonal vibrational polarizability: 5.0237896 2.5456854 2.5455728 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 -- 263.3605 632.9764 638.4446 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1808 0.2510 IR Inten -- 0.0000 14.0111 3.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.29 0.20 -0.02 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.29 0.20 0.02 4 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.23 0.14 0.02 6 1 0.00 -0.32 0.18 -0.29 -0.02 -0.03 -0.23 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 638.5019 1069.1679 1069.1812 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2511 0.8989 0.8989 IR Inten -- 3.5459 40.5053 40.5097 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.21 -0.45 -0.07 0.00 0.00 0.00 0.13 2 1 0.51 0.02 -0.18 0.22 -0.11 0.03 -0.39 -0.03 0.08 3 1 -0.51 -0.02 -0.18 0.22 -0.11 -0.03 0.39 0.03 0.08 4 1 0.00 0.00 -0.15 0.63 0.04 0.00 0.00 0.00 -0.17 5 1 -0.40 -0.02 -0.12 -0.31 0.14 0.06 -0.55 -0.06 -0.07 6 1 0.40 0.02 -0.12 -0.31 0.14 -0.06 0.54 0.06 -0.07 7 7 0.00 0.00 0.05 0.00 0.11 0.00 0.00 0.00 -0.11 8 5 0.00 0.00 0.03 0.00 -0.14 0.00 0.00 0.00 0.14 7 8 9 A A A Frequencies -- 1196.1955 1203.5489 1203.5520 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9554 3.4677 3.4688 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.01 0.00 -0.01 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.01 -0.01 -0.01 4 1 0.55 0.17 0.00 0.00 0.00 0.75 -0.28 -0.13 0.00 5 1 0.55 -0.09 0.15 -0.25 0.38 0.09 0.14 0.53 0.38 6 1 0.55 -0.09 -0.15 0.24 -0.39 0.09 0.14 0.53 -0.38 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.00 -0.07 0.00 -0.07 0.00 10 11 12 A A A Frequencies -- 1328.7975 1676.0303 1676.0323 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6363 27.5645 27.5665 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.00 0.00 0.00 0.75 2 1 0.53 -0.11 -0.18 0.14 0.52 -0.39 0.25 -0.39 0.08 3 1 0.53 -0.11 0.18 0.14 0.52 0.39 -0.25 0.39 0.07 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2471.9601 2532.0452 2532.0771 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6788 4.2217 4.2218 IR Inten -- 67.2024 231.2518 231.2416 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 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 1 -0.15 0.56 0.00 0.00 0.00 -0.01 -0.22 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.58 0.11 0.18 -0.35 6 1 -0.15 -0.28 -0.48 0.19 0.35 0.58 0.11 0.18 0.35 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3464.1014 3581.1447 3581.1553 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2520 IR Inten -- 2.5112 27.9567 27.9572 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.76 0.00 0.00 0.00 -0.02 2 1 -0.18 -0.27 -0.47 0.14 0.18 0.34 0.25 0.34 0.57 3 1 -0.18 -0.27 0.47 0.14 0.18 -0.34 -0.25 -0.34 0.57 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55645 103.08720 103.08720 X 1.00000 -0.00001 -0.00006 Y 0.00006 -0.00189 1.00000 Z 0.00001 1.00000 0.00189 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52713 0.84020 0.84020 Rotational constants (GHZ): 73.49357 17.50694 17.50694 Zero-point vibrational energy 183975.3 (Joules/Mol) 43.97116 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.92 910.71 918.58 918.66 1538.29 (Kelvin) 1538.31 1721.06 1731.64 1731.64 1911.84 2411.43 2411.43 3556.59 3643.04 3643.09 4984.06 5152.46 5152.48 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= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 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 0.378969D-21 -21.421396 -49.324588 Total V=0 0.645131D+11 10.809648 24.890134 Vib (Bot) 0.963222D-32 -32.016274 -73.720194 Vib (Bot) 1 0.736287D+00 -0.132953 -0.306135 Vib (V=0) 0.163972D+01 0.214771 0.494528 Vib (V=0) 1 0.139001D+01 0.143018 0.329311 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578274D+04 3.762134 8.662634 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000092 0.000000127 0.000000000 2 1 -0.000000060 0.000000158 0.000000014 3 1 -0.000000060 0.000000158 -0.000000015 4 1 -0.000000157 -0.000000127 0.000000000 5 1 0.000000071 -0.000000148 0.000000024 6 1 0.000000071 -0.000000147 -0.000000024 7 7 0.000000006 0.000000097 0.000000001 8 5 0.000000038 -0.000000118 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000158 RMS 0.000000092 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000037 RMS 0.000000014 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 --- 0.00171 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08084 0.09029 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22180 0.22180 0.23118 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000021 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A6 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A7 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 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 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 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 0.00000 0.00000 -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 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000001 0.000006 YES RMS Displacement 0.000000 0.000004 YES Predicted change in Energy=-2.213362D-14 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.876 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.876 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0228 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8758 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.023 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.023 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8738 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5974 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8738 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5975 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5975 -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) 60.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 180.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-262|Freq|RB3LYP|6-31G(d,p)|B1H6N1|EJ311|24- Jan-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||nh3bh3 freq||0,1|H,-1.0166673981,0.9343061634,-0.0000370 758|H,-1.0165864467,-0.4917282728,-0.8233163641|H,-1.0165994989,-0.491 6925491,0.8233040876|H,1.3214126439,-1.1869626206,0.0000274749|H,1.321 3279715,0.5690938647,-1.013884155|H,1.3213118959,0.5691378425,1.013862 9242|N,-0.6512501213,-0.0163519685,-0.0000135557|B,1.0164559538,-0.016 2604596,-0.0000003361||Version=EM64W-G09RevD.01|HF=-83.2246891|RMSD=4. 034e-010|RMSF=9.191e-008|ZeroPoint=0.0700725|Thermal=0.0739169|Dipole= -2.1892939,-0.0001198,-0.0000174|DipoleDeriv=0.1661559,0.0605138,-0.00 00016,0.037247,0.1719755,0.000001,-0.0000011,0.0000012,0.2038352,0.166 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0.00165902,0.02016191,-0.00053559,0.00165942,-0.00000076,0.00000376,-0 .03639640,0.02860339,0.06843837,-0.15493334,-0.02860088,-0.06844213,-0 .15492842,-0.00000003,0.,-0.05336490,-0.00000158,0.,0.39557561||-0.000 00009,-0.00000013,0.,0.00000006,-0.00000016,-0.00000001,0.00000006,-0. 00000016,0.00000001,0.00000016,0.00000013,0.,-0.00000007,0.00000015,-0 .00000002,-0.00000007,0.00000015,0.00000002,0.,-0.00000010,0.,-0.00000 004,0.00000012,0.|||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:19:08 2014.