Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66686/Gau-23090.inp -scrdir=/home/scan-user-1/run/66686/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23091. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974957.cx1b/rwf ---------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 2.05968 1.26901 -0.00001 H -0.07567 2.64465 -0.00001 H -2.12881 1.14924 0.00001 H -2.25266 -1.3879 0.00002 H 0.06929 -2.4181 -0.00002 H 2.32823 -1.25692 0.00004 N 0.04033 -1.40882 -0.00001 N -1.24035 0.66953 0.00001 N 1.20005 0.73936 0. B -1.23535 -0.76115 0. B 1.27683 -0.6892 0.00001 B -0.04153 1.45026 -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 estimate D2E/DX2 ! ! R2 R(2,12) 1.1949 estimate D2E/DX2 ! ! R3 R(3,8) 1.0097 estimate D2E/DX2 ! ! R4 R(4,10) 1.1949 estimate D2E/DX2 ! ! R5 R(5,7) 1.0097 estimate D2E/DX2 ! ! R6 R(6,11) 1.1949 estimate D2E/DX2 ! ! R7 R(7,10) 1.4307 estimate D2E/DX2 ! ! R8 R(7,11) 1.4307 estimate D2E/DX2 ! ! R9 R(8,10) 1.4307 estimate D2E/DX2 ! ! R10 R(8,12) 1.4306 estimate D2E/DX2 ! ! R11 R(9,11) 1.4306 estimate D2E/DX2 ! ! R12 R(9,12) 1.4307 estimate D2E/DX2 ! ! A1 A(5,7,10) 118.5606 estimate D2E/DX2 ! ! A2 A(5,7,11) 118.5554 estimate D2E/DX2 ! ! A3 A(10,7,11) 122.884 estimate D2E/DX2 ! ! A4 A(3,8,10) 118.5663 estimate D2E/DX2 ! ! A5 A(3,8,12) 118.5599 estimate D2E/DX2 ! ! A6 A(10,8,12) 122.8739 estimate D2E/DX2 ! ! A7 A(1,9,11) 118.5622 estimate D2E/DX2 ! ! A8 A(1,9,12) 118.5671 estimate D2E/DX2 ! ! A9 A(11,9,12) 122.8707 estimate D2E/DX2 ! ! A10 A(4,10,7) 121.4457 estimate D2E/DX2 ! ! A11 A(4,10,8) 121.4368 estimate D2E/DX2 ! ! A12 A(7,10,8) 117.1176 estimate D2E/DX2 ! ! A13 A(6,11,7) 121.4339 estimate D2E/DX2 ! ! A14 A(6,11,9) 121.4439 estimate D2E/DX2 ! ! A15 A(7,11,9) 117.1222 estimate D2E/DX2 ! ! A16 A(2,12,8) 121.437 estimate D2E/DX2 ! ! A17 A(2,12,9) 121.4313 estimate D2E/DX2 ! ! A18 A(8,12,9) 117.1316 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0008 estimate D2E/DX2 ! ! D2 D(5,7,10,8) -180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,4) -179.9977 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0015 estimate D2E/DX2 ! ! D5 D(5,7,11,6) -0.0007 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 179.9989 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 179.9979 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0025 estimate D2E/DX2 ! ! D9 D(3,8,10,4) -0.0012 estimate D2E/DX2 ! ! D10 D(3,8,10,7) 179.9996 estimate D2E/DX2 ! ! D11 D(12,8,10,4) -179.9998 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.001 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.0011 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9992 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 179.9997 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0022 estimate D2E/DX2 ! ! D17 D(1,9,11,6) 0.0012 estimate D2E/DX2 ! ! D18 D(1,9,11,7) -179.9984 estimate D2E/DX2 ! ! D19 D(12,9,11,6) -179.9992 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0012 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.0012 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.9993 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 179.9992 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0011 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059684 1.269014 -0.000006 2 1 0 -0.075669 2.644653 -0.000011 3 1 0 -2.128813 1.149235 0.000013 4 1 0 -2.252656 -1.387904 0.000017 5 1 0 0.069287 -2.418103 -0.000022 6 1 0 2.328230 -1.256919 0.000038 7 7 0 0.040332 -1.408822 -0.000014 8 7 0 -1.240352 0.669527 0.000010 9 7 0 1.200049 0.739363 0.000000 10 5 0 -1.235351 -0.761147 0.000000 11 5 0 1.276829 -0.689201 0.000013 12 5 0 -0.041532 1.450257 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540101 0.000000 3 H 4.190209 2.540015 0.000000 4 H 5.065125 4.582662 2.540160 0.000000 5 H 4.190049 5.064831 4.190172 2.540222 0.000000 6 H 2.540168 4.582684 5.065058 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293083 1.009696 8 N 3.354046 2.292948 1.009694 2.292985 3.353895 9 N 1.009704 2.292943 3.354000 4.055421 3.353836 10 B 3.870247 3.597824 2.108989 1.194878 2.108929 11 B 2.108902 3.597754 3.870174 3.597979 2.108853 12 B 2.109018 1.194884 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055363 2.441247 0.000000 9 N 2.293019 2.441238 2.441400 0.000000 10 B 3.597902 1.430682 1.430683 2.860543 0.000000 11 B 1.194884 1.430657 2.860479 1.430626 2.513210 12 B 3.597857 2.860251 1.430632 1.430697 2.513068 11 12 11 B 0.000000 12 B 2.513037 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.057484 1.272578 -0.000006 2 1 0 -0.080247 2.644518 -0.000011 3 1 0 -2.130799 1.145548 0.000013 4 1 0 -2.250250 -1.391801 0.000017 5 1 0 0.073473 -2.417979 -0.000022 6 1 0 2.330402 -1.252887 0.000038 7 7 0 0.042771 -1.408750 -0.000014 8 7 0 -1.241509 0.667379 0.000010 9 7 0 1.198767 0.741439 0.000000 10 5 0 -1.234031 -0.763284 0.000000 11 5 0 1.278020 -0.686990 0.000013 12 5 0 -0.044042 1.450183 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688992 5.2681263 2.6342564 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7452934575 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 120 RedAO= T NBF= 120 NBsUse= 120 1.00D-06 NBFU= 120 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=27462484. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684597840 A.U. after 12 cycles Convg = 0.2961D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31546 -14.31546 -14.31546 -6.74679 -6.74679 Alpha occ. eigenvalues -- -6.74678 -0.88852 -0.83513 -0.83512 -0.55133 Alpha occ. eigenvalues -- -0.52456 -0.52454 -0.43402 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31996 -0.31994 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02421 0.02423 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16904 0.19644 0.19645 0.24253 Alpha virt. eigenvalues -- 0.27183 0.27184 0.28702 0.34560 0.34563 Alpha virt. eigenvalues -- 0.42107 0.45495 0.45496 0.47909 0.47913 Alpha virt. eigenvalues -- 0.50083 0.55302 0.55306 0.63677 0.67011 Alpha virt. eigenvalues -- 0.76389 0.76395 0.79018 0.79020 0.83804 Alpha virt. eigenvalues -- 0.83805 0.87428 0.88028 0.88501 0.88913 Alpha virt. eigenvalues -- 0.88914 1.02090 1.07219 1.07222 1.09347 Alpha virt. eigenvalues -- 1.11088 1.12902 1.20956 1.20960 1.24710 Alpha virt. eigenvalues -- 1.24713 1.30853 1.30856 1.31034 1.42167 Alpha virt. eigenvalues -- 1.42176 1.49853 1.66269 1.74472 1.74473 Alpha virt. eigenvalues -- 1.80266 1.80268 1.84793 1.84798 1.91398 Alpha virt. eigenvalues -- 1.93280 1.93286 1.98915 2.14869 2.14875 Alpha virt. eigenvalues -- 2.29923 2.32519 2.33075 2.33076 2.34735 Alpha virt. eigenvalues -- 2.34736 2.35663 2.37693 2.37695 2.44116 Alpha virt. eigenvalues -- 2.47246 2.49614 2.49622 2.59840 2.59841 Alpha virt. eigenvalues -- 2.71124 2.71126 2.73532 2.90057 2.90061 Alpha virt. eigenvalues -- 2.90136 3.11337 3.14828 3.14830 3.15246 Alpha virt. eigenvalues -- 3.44224 3.44227 3.56577 3.62911 3.62914 Alpha virt. eigenvalues -- 4.02035 4.16619 4.16624 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455269 -0.003446 -0.000107 0.000008 -0.000108 -0.003445 2 H -0.003446 0.779587 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455293 -0.003443 -0.000108 0.000008 4 H 0.000008 -0.000098 -0.003443 0.779555 -0.003445 -0.000098 5 H -0.000108 0.000008 -0.000108 -0.003445 0.455300 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779585 7 N 0.002243 -0.000062 0.002242 -0.037318 0.356193 -0.037331 8 N 0.002242 -0.037335 0.356197 -0.037332 0.002242 -0.000062 9 N 0.356206 -0.037336 0.002241 -0.000062 0.002242 -0.037323 10 B 0.000831 0.002907 -0.030036 0.383123 -0.030044 0.002908 11 B -0.030045 0.002908 0.000832 0.002907 -0.030047 0.383118 12 B -0.030036 0.383129 -0.030052 0.002907 0.000833 0.002906 7 8 9 10 11 12 1 H 0.002243 0.002242 0.356206 0.000831 -0.030045 -0.030036 2 H -0.000062 -0.037335 -0.037336 0.002907 0.002908 0.383129 3 H 0.002242 0.356197 0.002241 -0.030036 0.000832 -0.030052 4 H -0.037318 -0.037332 -0.000062 0.383123 0.002907 0.002907 5 H 0.356193 0.002242 0.002242 -0.030044 -0.030047 0.000833 6 H -0.037331 -0.000062 -0.037323 0.002908 0.383118 0.002906 7 N 6.334984 -0.026635 -0.026659 0.460201 0.460187 -0.017047 8 N -0.026635 6.334998 -0.026636 0.460146 -0.017041 0.460208 9 N -0.026659 -0.026636 6.335004 -0.017026 0.460193 0.460186 10 B 0.460201 0.460146 -0.017026 3.477633 -0.009031 -0.009020 11 B 0.460187 -0.017041 0.460193 -0.009031 3.477683 -0.009013 12 B -0.017047 0.460208 0.460186 -0.009020 -0.009013 3.477728 Mulliken atomic charges: 1 1 H 0.250388 2 H -0.086718 3 H 0.250379 4 H -0.086704 5 H 0.250379 6 H -0.086723 7 N -0.470999 8 N -0.470994 9 N -0.471031 10 B 0.307406 11 B 0.307348 12 B 0.307269 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220621 8 N -0.220615 9 N -0.220643 10 B 0.220702 11 B 0.220625 12 B 0.220551 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2420 YY= -33.2441 ZZ= -36.8213 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1938 YY= 1.1917 ZZ= -2.3855 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3079 YYY= -14.3304 ZZZ= 0.0000 XYY= 1.3079 XXY= 14.3318 XXZ= -0.0001 XZZ= -0.0002 YZZ= -0.0003 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8717 YYYY= -303.8526 ZZZZ= -36.6051 XXXY= 0.0030 XXXZ= -0.0005 YYYX= -0.0015 YYYZ= 0.0008 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2849 XXZZ= -61.7557 YYZZ= -61.7510 XXYZ= 0.0002 YYXZ= -0.0002 ZZXY= 0.0001 N-N= 1.977452934575D+02 E-N=-9.594932234274D+02 KE= 2.403800891761D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000009374 0.000010144 0.000000427 2 1 -0.000005334 0.000116342 -0.000000947 3 1 -0.000008435 0.000000139 0.000000125 4 1 -0.000091479 -0.000065822 -0.000000613 5 1 -0.000006450 -0.000006487 0.000000490 6 1 0.000102693 -0.000050112 -0.000000184 7 7 -0.000035844 -0.000000491 0.000000778 8 7 0.000032712 -0.000050418 -0.000001687 9 7 -0.000008712 0.000020309 -0.000000736 10 5 0.000196676 0.000128873 0.000000791 11 5 -0.000205945 0.000078562 -0.000001417 12 5 0.000039493 -0.000181039 0.000002974 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205945 RMS 0.000071352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116447 RMS 0.000035891 Search for a local minimum. Step number 1 out of a maximum of 64 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 --- 0.01815 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01816 0.01816 0.01816 0.01816 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25043 0.25043 Eigenvalues --- 0.25043 0.37674 0.37678 0.40890 0.40892 Eigenvalues --- 0.40896 0.40898 0.46022 0.46023 0.46024 RFO step: Lambda=-2.47756672D-07 EMin= 1.81521411D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010335 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 1.90806 0.00000 0.00000 -0.00001 -0.00001 1.90806 R2 2.25800 0.00012 0.00000 0.00046 0.00046 2.25847 R3 1.90805 0.00001 0.00000 0.00002 0.00002 1.90806 R4 2.25799 0.00011 0.00000 0.00045 0.00045 2.25844 R5 1.90805 0.00001 0.00000 0.00001 0.00001 1.90806 R6 2.25800 0.00011 0.00000 0.00046 0.00046 2.25846 R7 2.70360 -0.00009 0.00000 -0.00023 -0.00023 2.70337 R8 2.70355 -0.00004 0.00000 -0.00010 -0.00010 2.70345 R9 2.70360 -0.00007 0.00000 -0.00017 -0.00017 2.70342 R10 2.70350 -0.00004 0.00000 -0.00009 -0.00009 2.70342 R11 2.70349 -0.00002 0.00000 -0.00004 -0.00004 2.70345 R12 2.70363 -0.00008 0.00000 -0.00019 -0.00019 2.70344 A1 2.06927 0.00001 0.00000 0.00006 0.00006 2.06933 A2 2.06918 0.00003 0.00000 0.00013 0.00013 2.06931 A3 2.14473 -0.00004 0.00000 -0.00018 -0.00018 2.14455 A4 2.06937 -0.00001 0.00000 -0.00003 -0.00003 2.06934 A5 2.06926 0.00000 0.00000 0.00002 0.00002 2.06928 A6 2.14455 0.00001 0.00000 0.00002 0.00002 2.14457 A7 2.06930 0.00003 0.00000 0.00014 0.00014 2.06944 A8 2.06939 0.00000 0.00000 -0.00003 -0.00003 2.06936 A9 2.14450 -0.00003 0.00000 -0.00012 -0.00012 2.14438 A10 2.11963 -0.00002 0.00000 -0.00012 -0.00012 2.11951 A11 2.11947 0.00000 0.00000 0.00001 0.00001 2.11948 A12 2.04409 0.00003 0.00000 0.00011 0.00011 2.04420 A13 2.11942 -0.00001 0.00000 -0.00005 -0.00005 2.11937 A14 2.11960 -0.00002 0.00000 -0.00013 -0.00013 2.11947 A15 2.04417 0.00004 0.00000 0.00018 0.00018 2.04435 A16 2.11948 0.00000 0.00000 -0.00002 -0.00002 2.11946 A17 2.11938 0.00000 0.00000 0.00002 0.00002 2.11940 A18 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14159 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 3.14156 0.00000 0.00000 0.00002 0.00002 3.14158 D8 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D10 3.14158 0.00000 0.00000 0.00000 0.00000 3.14158 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D15 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D16 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00001 D17 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D18 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D19 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D20 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D21 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D24 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-1.238784D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,12) 1.1949 -DE/DX = 0.0001 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1949 -DE/DX = 0.0001 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1949 -DE/DX = 0.0001 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(5,7,10) 118.5606 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5554 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.884 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5663 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5599 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8739 -DE/DX = 0.0 ! ! A7 A(1,9,11) 118.5622 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5671 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8707 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4457 -DE/DX = 0.0 ! ! A11 A(4,10,8) 121.4368 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1176 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4339 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4439 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1222 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.437 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4313 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1316 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0008 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) -179.9977 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0015 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) -0.0007 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) -180.0011 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 179.9979 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0025 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) -0.0012 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 179.9996 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) 180.0002 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.001 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0011 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) -180.0008 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 179.9997 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.0022 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) 0.0012 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) -179.9984 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) -179.9992 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0012 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0012 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0007 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -180.0008 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0011 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.059684 1.269014 -0.000006 2 1 0 -0.075669 2.644653 -0.000011 3 1 0 -2.128813 1.149235 0.000013 4 1 0 -2.252656 -1.387904 0.000017 5 1 0 0.069287 -2.418103 -0.000022 6 1 0 2.328230 -1.256919 0.000038 7 7 0 0.040332 -1.408822 -0.000014 8 7 0 -1.240352 0.669527 0.000010 9 7 0 1.200049 0.739363 0.000000 10 5 0 -1.235351 -0.761147 0.000000 11 5 0 1.276829 -0.689201 0.000013 12 5 0 -0.041532 1.450257 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540101 0.000000 3 H 4.190209 2.540015 0.000000 4 H 5.065125 4.582662 2.540160 0.000000 5 H 4.190049 5.064831 4.190172 2.540222 0.000000 6 H 2.540168 4.582684 5.065058 4.582758 2.539916 7 N 3.353891 4.055134 3.353930 2.293083 1.009696 8 N 3.354046 2.292948 1.009694 2.292985 3.353895 9 N 1.009704 2.292943 3.354000 4.055421 3.353836 10 B 3.870247 3.597824 2.108989 1.194878 2.108929 11 B 2.108902 3.597754 3.870174 3.597979 2.108853 12 B 2.109018 1.194884 2.108876 3.597809 3.869947 6 7 8 9 10 6 H 0.000000 7 N 2.292935 0.000000 8 N 4.055363 2.441247 0.000000 9 N 2.293019 2.441238 2.441400 0.000000 10 B 3.597902 1.430682 1.430683 2.860543 0.000000 11 B 1.194884 1.430657 2.860479 1.430626 2.513210 12 B 3.597857 2.860251 1.430632 1.430697 2.513068 11 12 11 B 0.000000 12 B 2.513037 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.057484 1.272578 -0.000006 2 1 0 -0.080247 2.644518 -0.000011 3 1 0 -2.130799 1.145548 0.000013 4 1 0 -2.250250 -1.391801 0.000017 5 1 0 0.073473 -2.417979 -0.000022 6 1 0 2.330402 -1.252887 0.000038 7 7 0 0.042771 -1.408750 -0.000014 8 7 0 -1.241509 0.667379 0.000010 9 7 0 1.198767 0.741439 0.000000 10 5 0 -1.234031 -0.763284 0.000000 11 5 0 1.278020 -0.686990 0.000013 12 5 0 -0.044042 1.450183 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2688992 5.2681263 2.6342564 1\1\GINC-CX1-14-33-2\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\22-Nov- 2012\0\\# opt b3lyp/6-31g(d,p) geom=connectivity\\Title Card Required\ \0,1\H,2.059684,1.269014,-0.000006\H,-0.075669,2.644653,-0.000011\H,-2 .128813,1.149235,0.000013\H,-2.252656,-1.387904,0.000017\H,0.069287,-2 .418103,-0.000022\H,2.32823,-1.256919,0.000038\N,0.040332,-1.408822,-0 .000014\N,-1.240352,0.669527,0.00001\N,1.200049,0.739363,0.\B,-1.23535 1,-0.761147,0.\B,1.276829,-0.689201,0.000013\B,-0.041532,1.450257,-0.0 00014\\Version=EM64L-G09RevC.01\State=1-A\HF=-242.6845978\RMSD=2.961e- 09\RMSF=7.135e-05\Dipole=-0.000075,-0.0000924,-0.0000147\Quadrupole=0. 8875437,0.8860018,-1.7735455,0.0001426,-0.0000232,0.000023\PG=C01 [X(B 3H6N3)]\\@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 1 minutes 8.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 14:13:49 2012.