Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70327/Gau-19269.inp -scrdir=/home/scan-user-1/run/70327/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19270. 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 25-Jan-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3702513.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-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=-5,75=-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//1,2,3,16; 1/7=10,14=-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=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-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; ------------- borazine freq ------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -0.11194 2.41664 0. H -2.35016 1.21554 -0.00001 H -2.03689 -1.30528 0.00002 H 0.12238 -2.64306 0.00002 H 2.14884 -1.11138 -0.00002 H 2.22777 1.42753 0.00003 N 1.25194 -0.64752 -0.00001 N -1.18674 -0.76045 0.00001 N -0.0652 1.40797 0. B 0.06714 -1.44941 0. B 1.22166 0.78285 0.00001 B -1.2888 0.66656 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0098 estimate D2E/DX2 ! ! R2 R(2,12) 1.1949 estimate D2E/DX2 ! ! R3 R(3,8) 1.0098 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) 1.4307 estimate D2E/DX2 ! ! R11 R(9,11) 1.4307 estimate D2E/DX2 ! ! R12 R(9,12) 1.4307 estimate D2E/DX2 ! ! A1 A(5,7,10) 118.5626 estimate D2E/DX2 ! ! A2 A(5,7,11) 118.5598 estimate D2E/DX2 ! ! A3 A(10,7,11) 122.8776 estimate D2E/DX2 ! ! A4 A(3,8,10) 118.5589 estimate D2E/DX2 ! ! A5 A(3,8,12) 118.5633 estimate D2E/DX2 ! ! A6 A(10,8,12) 122.8779 estimate D2E/DX2 ! ! A7 A(1,9,11) 118.5621 estimate D2E/DX2 ! ! A8 A(1,9,12) 118.5596 estimate D2E/DX2 ! ! A9 A(11,9,12) 122.8783 estimate D2E/DX2 ! ! A10 A(4,10,7) 121.4407 estimate D2E/DX2 ! ! A11 A(4,10,8) 121.4368 estimate D2E/DX2 ! ! A12 A(7,10,8) 117.1225 estimate D2E/DX2 ! ! A13 A(6,11,7) 121.4376 estimate D2E/DX2 ! ! A14 A(6,11,9) 121.4405 estimate D2E/DX2 ! ! A15 A(7,11,9) 117.1219 estimate D2E/DX2 ! ! A16 A(2,12,8) 121.4406 estimate D2E/DX2 ! ! A17 A(2,12,9) 121.4375 estimate D2E/DX2 ! ! A18 A(8,12,9) 117.1219 estimate D2E/DX2 ! ! D1 D(5,7,10,4) 0.0007 estimate D2E/DX2 ! ! D2 D(5,7,10,8) 179.9996 estimate D2E/DX2 ! ! D3 D(11,7,10,4) -179.9979 estimate D2E/DX2 ! ! D4 D(11,7,10,8) 0.0011 estimate D2E/DX2 ! ! D5 D(5,7,11,6) -0.0002 estimate D2E/DX2 ! ! D6 D(5,7,11,9) 179.9993 estimate D2E/DX2 ! ! D7 D(10,7,11,6) 179.9984 estimate D2E/DX2 ! ! D8 D(10,7,11,9) -0.0021 estimate D2E/DX2 ! ! D9 D(3,8,10,4) -0.001 estimate D2E/DX2 ! ! D10 D(3,8,10,7) -179.9999 estimate D2E/DX2 ! ! D11 D(12,8,10,4) -179.9997 estimate D2E/DX2 ! ! D12 D(12,8,10,7) 0.0013 estimate D2E/DX2 ! ! D13 D(3,8,12,2) 0.0011 estimate D2E/DX2 ! ! D14 D(3,8,12,9) 179.9988 estimate D2E/DX2 ! ! D15 D(10,8,12,2) 179.9998 estimate D2E/DX2 ! ! D16 D(10,8,12,9) -0.0024 estimate D2E/DX2 ! ! D17 D(1,9,11,6) 0.0006 estimate D2E/DX2 ! ! D18 D(1,9,11,7) -179.9989 estimate D2E/DX2 ! ! D19 D(12,9,11,6) -179.9996 estimate D2E/DX2 ! ! D20 D(12,9,11,7) 0.0009 estimate D2E/DX2 ! ! D21 D(1,9,12,2) -0.0012 estimate D2E/DX2 ! ! D22 D(1,9,12,8) -179.999 estimate D2E/DX2 ! ! D23 D(11,9,12,2) 179.999 estimate D2E/DX2 ! ! D24 D(11,9,12,8) 0.0012 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 -0.111944 2.416638 -0.000001 2 1 0 -2.350163 1.215539 -0.000007 3 1 0 -2.036893 -1.305277 0.000018 4 1 0 0.122382 -2.643063 0.000015 5 1 0 2.148844 -1.111376 -0.000015 6 1 0 2.227768 1.427532 0.000032 7 7 0 1.251943 -0.647520 -0.000012 8 7 0 -1.186739 -0.760449 0.000010 9 7 0 -0.065203 1.407967 0.000000 10 5 0 0.067139 -1.449405 -0.000002 11 5 0 1.221660 0.782850 0.000012 12 5 0 -1.288799 0.666560 -0.000015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540131 0.000000 3 H 4.190236 2.540207 0.000000 4 H 5.065124 4.582825 2.540106 0.000000 5 H 4.190232 5.065135 4.190226 2.540199 0.000000 6 H 2.540193 4.582837 5.065134 4.582837 2.540134 7 N 3.353990 4.055386 3.353966 2.293055 1.009749 8 N 3.353963 2.293051 1.009752 2.293040 3.353992 9 N 1.009753 2.293048 3.353991 4.055371 3.353967 10 B 3.870189 3.597954 2.108963 1.194936 2.108971 11 B 2.108972 3.597935 3.870199 3.597957 2.108972 12 B 2.108971 1.194936 2.108977 3.597921 3.870200 6 7 8 9 10 6 H 0.000000 7 N 2.293049 0.000000 8 N 4.055381 2.441295 0.000000 9 N 2.293054 2.441291 2.441285 0.000000 10 B 3.597928 1.430657 1.430689 2.860435 0.000000 11 B 1.194934 1.430691 2.860447 1.430660 2.513142 12 B 3.597961 2.860450 1.430654 1.430689 2.513141 11 12 11 B 0.000000 12 B 2.513151 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 0.082972 -2.417806 -0.000001 2 1 0 2.335426 -1.243619 -0.000007 3 1 0 2.052391 1.280770 0.000018 4 1 0 -0.090695 2.644340 0.000015 5 1 0 -2.135369 1.137051 -0.000015 6 1 0 -2.244717 -1.400729 0.000032 7 7 0 -1.244092 0.662479 -0.000012 8 7 0 1.195768 0.746171 0.000010 9 7 0 0.048323 -1.408647 0.000000 10 5 0 -0.049763 1.450106 -0.000002 11 5 0 -1.230955 -0.768152 0.000012 12 5 0 1.280717 -0.681959 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684275 5.2683886 2.6342040 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 197.7427513682 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=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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=27633757. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684599782 A.U. after 11 cycles Convg = 0.6344D-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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52455 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27591 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24252 Alpha virt. eigenvalues -- 0.27182 0.27182 0.28694 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45498 0.45498 0.47911 0.47911 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83801 Alpha virt. eigenvalues -- 0.83802 0.87425 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07219 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30855 1.30855 1.31027 1.42170 Alpha virt. eigenvalues -- 1.42170 1.49851 1.66268 1.74471 1.74471 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84795 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98903 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33068 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37692 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14820 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31300 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455297 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779577 -0.003445 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003445 0.455299 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779580 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455295 -0.003445 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003445 0.779576 7 N 0.002242 -0.000062 0.002242 -0.037323 0.356187 -0.037327 8 N 0.002242 -0.037324 0.356185 -0.037327 0.002242 -0.000062 9 N 0.356184 -0.037327 0.002242 -0.000062 0.002242 -0.037325 10 B 0.000832 0.002907 -0.030043 0.383125 -0.030045 0.002907 11 B -0.030043 0.002907 0.000832 0.002907 -0.030041 0.383123 12 B -0.030042 0.383124 -0.030043 0.002907 0.000832 0.002907 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356184 0.000832 -0.030043 -0.030042 2 H -0.000062 -0.037324 -0.037327 0.002907 0.002907 0.383124 3 H 0.002242 0.356185 0.002242 -0.030043 0.000832 -0.030043 4 H -0.037323 -0.037327 -0.000062 0.383125 0.002907 0.002907 5 H 0.356187 0.002242 0.002242 -0.030045 -0.030041 0.000832 6 H -0.037327 -0.000062 -0.037325 0.002907 0.383123 0.002907 7 N 6.335048 -0.026645 -0.026641 0.460193 0.460164 -0.017038 8 N -0.026645 6.335044 -0.026642 0.460165 -0.017039 0.460188 9 N -0.026641 -0.026642 6.335072 -0.017040 0.460183 0.460166 10 B 0.460193 0.460165 -0.017040 3.477679 -0.009020 -0.009022 11 B 0.460164 -0.017039 0.460183 -0.009020 3.477654 -0.009026 12 B -0.017038 0.460188 0.460166 -0.009022 -0.009026 3.477665 Mulliken atomic charges: 1 1 H 0.250385 2 H -0.086724 3 H 0.250384 4 H -0.086728 5 H 0.250385 6 H -0.086722 7 N -0.471040 8 N -0.471029 9 N -0.471052 10 B 0.307362 11 B 0.307399 12 B 0.307382 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220656 8 N -0.220645 9 N -0.220668 10 B 0.220634 11 B 0.220677 12 B 0.220657 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2433 ZZ= -36.8218 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4788 YYY= -14.3155 ZZZ= 0.0000 XYY= 1.4786 XXY= 14.3156 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0001 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8722 YYYY= -303.8711 ZZZZ= -36.6062 XXXY= 0.0000 XXXZ= 0.0009 YYYX= 0.0002 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -101.2903 XXZZ= -61.7561 YYZZ= -61.7559 XXYZ= 0.0001 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 1.977427513682D+02 E-N=-9.594876901383D+02 KE= 2.403795275022D+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 0.000004001 -0.000036593 0.000000186 2 1 -0.000074770 0.000037236 -0.000001109 3 1 0.000028591 0.000021824 -0.000000104 4 1 0.000006055 -0.000083682 -0.000000655 5 1 -0.000030282 0.000013821 0.000000241 6 1 0.000070059 0.000046577 0.000000024 7 7 0.000026445 0.000010891 0.000000572 8 7 -0.000007074 -0.000016787 -0.000001959 9 7 -0.000011371 0.000013480 -0.000000830 10 5 -0.000022395 0.000191587 0.000001390 11 5 -0.000169872 -0.000119659 -0.000001428 12 5 0.000180614 -0.000078696 0.000003673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191587 RMS 0.000063581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000084117 RMS 0.000032729 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 --- 0.01815 0.01815 0.01815 0.01815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25039 0.25039 Eigenvalues --- 0.25039 0.37675 0.37675 0.40890 0.40893 Eigenvalues --- 0.40893 0.40895 0.46014 0.46014 0.46015 RFO step: Lambda=-1.83948794D-07 EMin= 1.81520243D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007577 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 1.90816 -0.00004 0.00000 -0.00008 -0.00008 1.90808 R2 2.25810 0.00008 0.00000 0.00033 0.00033 2.25843 R3 1.90815 -0.00004 0.00000 -0.00008 -0.00008 1.90808 R4 2.25810 0.00008 0.00000 0.00033 0.00033 2.25844 R5 1.90815 -0.00003 0.00000 -0.00007 -0.00007 1.90808 R6 2.25810 0.00008 0.00000 0.00034 0.00034 2.25843 R7 2.70355 -0.00006 0.00000 -0.00014 -0.00014 2.70341 R8 2.70361 -0.00008 0.00000 -0.00019 -0.00019 2.70342 R9 2.70361 -0.00007 0.00000 -0.00017 -0.00017 2.70344 R10 2.70354 -0.00006 0.00000 -0.00015 -0.00015 2.70339 R11 2.70356 -0.00007 0.00000 -0.00016 -0.00016 2.70339 R12 2.70361 -0.00008 0.00000 -0.00019 -0.00019 2.70342 A1 2.06931 0.00001 0.00000 0.00005 0.00005 2.06936 A2 2.06926 0.00001 0.00000 0.00007 0.00007 2.06933 A3 2.14462 -0.00003 0.00000 -0.00012 -0.00012 2.14450 A4 2.06924 0.00001 0.00000 0.00007 0.00007 2.06931 A5 2.06932 0.00001 0.00000 0.00003 0.00003 2.06935 A6 2.14462 -0.00002 0.00000 -0.00010 -0.00010 2.14453 A7 2.06930 0.00001 0.00000 0.00004 0.00004 2.06934 A8 2.06925 0.00001 0.00000 0.00007 0.00007 2.06932 A9 2.14463 -0.00002 0.00000 -0.00010 -0.00010 2.14453 A10 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A11 2.11947 -0.00001 0.00000 -0.00004 -0.00004 2.11944 A12 2.04417 0.00002 0.00000 0.00010 0.00010 2.04427 A13 2.11949 -0.00001 0.00000 -0.00005 -0.00005 2.11943 A14 2.11954 -0.00002 0.00000 -0.00007 -0.00007 2.11947 A15 2.04416 0.00003 0.00000 0.00012 0.00012 2.04428 A16 2.11954 -0.00001 0.00000 -0.00006 -0.00006 2.11948 A17 2.11948 -0.00001 0.00000 -0.00004 -0.00004 2.11944 A18 2.04416 0.00002 0.00000 0.00010 0.00010 2.04426 D1 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D6 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 3.14156 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D9 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 D10 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D13 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D14 3.14157 0.00000 0.00000 0.00004 0.00004 -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 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D18 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D19 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D20 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D21 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D22 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14158 D23 3.14158 0.00000 0.00000 0.00004 0.00004 -3.14157 D24 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 Item Value Threshold Converged? Maximum Force 0.000084 0.000015 NO RMS Force 0.000033 0.000010 NO Maximum Displacement 0.000234 0.000060 NO RMS Displacement 0.000076 0.000040 NO Predicted change in Energy=-9.197441D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111928 2.416551 -0.000002 2 1 0 -2.350209 1.215562 -0.000006 3 1 0 -2.036831 -1.305215 -0.000003 4 1 0 0.122396 -2.643115 0.000004 5 1 0 2.148782 -1.111340 0.000001 6 1 0 2.227791 1.427560 0.000010 7 7 0 1.251916 -0.647498 0.000001 8 7 0 -1.186701 -0.760427 0.000006 9 7 0 -0.065209 1.407922 0.000004 10 5 0 0.067131 -1.449281 0.000008 11 5 0 1.221541 0.782769 0.000002 12 5 0 -1.288684 0.666508 0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540133 0.000000 3 H 4.190083 2.540181 0.000000 4 H 5.065090 4.582921 2.540126 0.000000 5 H 4.190087 5.065115 4.190101 2.540192 0.000000 6 H 2.540155 4.582905 5.065083 4.582913 2.540130 7 N 3.353874 4.055404 3.353871 2.293099 1.009711 8 N 3.353852 2.293094 1.009711 2.293088 3.353891 9 N 1.009711 2.293082 3.353864 4.055379 3.353869 10 B 3.869977 3.597905 2.108889 1.195113 2.108903 11 B 2.108882 3.597875 3.869971 3.597889 2.108892 12 B 2.108888 1.195112 2.108890 3.597882 3.870002 6 7 8 9 10 6 H 0.000000 7 N 2.293076 0.000000 8 N 4.055372 2.441231 0.000000 9 N 2.293084 2.441223 2.441204 0.000000 10 B 3.597870 1.430584 1.430600 2.860266 0.000000 11 B 1.195112 1.430590 2.860260 1.430574 2.512909 12 B 3.597888 2.860291 1.430575 1.430590 2.512927 11 12 11 B 0.000000 12 B 2.512917 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 1.218196 -2.090036 -0.000006 2 1 0 2.645932 0.010880 -0.000011 3 1 0 1.200923 2.100012 -0.000007 4 1 0 -1.332385 2.285998 0.000000 5 1 0 -2.419140 -0.009985 -0.000004 6 1 0 -1.313523 -2.296876 0.000006 7 7 0 -1.409438 -0.005807 -0.000003 8 7 0 0.699692 1.223494 0.000002 9 7 0 0.709739 -1.217690 -0.000001 10 5 0 -0.730594 1.253456 0.000004 11 5 0 -0.720226 -1.259432 -0.000003 12 5 0 1.450829 0.005981 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689411 5.2688555 2.6344491 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 197.7510322646 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=27633757. SCF Done: E(RB3LYP) = -242.684599693 A.U. after 9 cycles Convg = 0.7856D-08 -V/T = 2.0096 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 0.000001179 -0.000002442 0.000000227 2 1 -0.000006122 0.000001583 0.000000883 3 1 0.000001489 0.000001892 0.000000356 4 1 0.000001364 -0.000005559 0.000000246 5 1 -0.000003065 0.000000270 0.000000056 6 1 0.000004729 0.000004623 -0.000000509 7 7 0.000009298 -0.000004959 0.000000421 8 7 -0.000008613 -0.000031287 0.000000813 9 7 0.000001581 0.000026378 0.000000481 10 5 -0.000007029 0.000036168 -0.000001128 11 5 -0.000018578 -0.000021421 0.000000787 12 5 0.000023768 -0.000005246 -0.000002634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036168 RMS 0.000011507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014763 RMS 0.000005530 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 8.89D-08 DEPred=-9.20D-08 R=-9.66D-01 Trust test=-9.66D-01 RLast= 8.01D-04 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01815 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01815 0.01815 0.01815 0.01819 0.15925 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.18783 0.22000 0.22045 0.25036 0.25039 Eigenvalues --- 0.25565 0.37465 0.37688 0.40284 0.40893 Eigenvalues --- 0.40893 0.42783 0.46007 0.46014 0.46078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11826 -0.11826 Iteration 1 RMS(Cart)= 0.00002311 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 (DIIS) (GDIIS) (Total) R1 1.90808 0.00000 -0.00001 0.00000 -0.00001 1.90807 R2 2.25843 0.00001 0.00004 0.00000 0.00004 2.25847 R3 1.90808 0.00000 -0.00001 0.00000 -0.00001 1.90807 R4 2.25844 0.00001 0.00004 0.00000 0.00004 2.25847 R5 1.90808 0.00000 -0.00001 0.00000 -0.00001 1.90807 R6 2.25843 0.00001 0.00004 0.00000 0.00004 2.25847 R7 2.70341 -0.00001 -0.00002 -0.00001 -0.00002 2.70339 R8 2.70342 -0.00001 -0.00002 0.00000 -0.00002 2.70340 R9 2.70344 -0.00001 -0.00002 -0.00003 -0.00005 2.70340 R10 2.70339 0.00001 -0.00002 0.00004 0.00002 2.70342 R11 2.70339 0.00000 -0.00002 0.00001 -0.00001 2.70338 R12 2.70342 0.00000 -0.00002 0.00003 0.00001 2.70343 A1 2.06936 0.00000 0.00001 0.00000 0.00001 2.06936 A2 2.06933 0.00000 0.00001 0.00002 0.00002 2.06935 A3 2.14450 0.00000 -0.00001 -0.00002 -0.00003 2.14447 A4 2.06931 0.00001 0.00001 0.00003 0.00004 2.06935 A5 2.06935 0.00001 0.00000 0.00003 0.00003 2.06938 A6 2.14453 -0.00001 -0.00001 -0.00006 -0.00007 2.14446 A7 2.06934 0.00001 0.00000 0.00002 0.00003 2.06936 A8 2.06932 0.00001 0.00001 0.00003 0.00004 2.06936 A9 2.14453 -0.00001 -0.00001 -0.00006 -0.00007 2.14446 A10 2.11948 -0.00001 -0.00001 -0.00003 -0.00004 2.11944 A11 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A12 2.04427 0.00001 0.00001 0.00005 0.00006 2.04433 A13 2.11943 0.00000 -0.00001 -0.00001 -0.00001 2.11942 A14 2.11947 -0.00001 -0.00001 -0.00002 -0.00003 2.11943 A15 2.04428 0.00001 0.00001 0.00003 0.00005 2.04433 A16 2.11948 -0.00001 -0.00001 -0.00004 -0.00004 2.11944 A17 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A18 2.04426 0.00001 0.00001 0.00006 0.00007 2.04433 D1 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 D13 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D14 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14158 D15 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D16 0.00001 0.00000 0.00001 -0.00004 -0.00003 -0.00002 D17 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D18 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D19 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D20 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D21 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D22 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D23 -3.14157 0.00000 0.00000 -0.00004 -0.00003 3.14158 D24 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000061 0.000060 NO RMS Displacement 0.000023 0.000040 YES Predicted change in Energy=-4.035668D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111912 2.416577 0.000005 2 1 0 -2.350202 1.215545 0.000001 3 1 0 -2.036844 -1.305238 0.000009 4 1 0 0.122408 -2.643101 0.000007 5 1 0 2.148767 -1.111350 0.000005 6 1 0 2.227791 1.427557 0.000010 7 7 0 1.251913 -0.647498 0.000001 8 7 0 -1.186716 -0.760454 0.000002 9 7 0 -0.065201 1.407952 0.000001 10 5 0 0.067122 -1.449248 -0.000001 11 5 0 1.221523 0.782757 0.000005 12 5 0 -1.288654 0.666495 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190140 2.540185 0.000000 4 H 5.065101 4.582898 2.540128 0.000000 5 H 4.190100 5.065093 4.190100 2.540156 0.000000 6 H 2.540151 4.582900 5.065104 4.582892 2.540137 7 N 3.353889 4.055386 3.353885 2.293079 1.009706 8 N 3.353913 2.293093 1.009707 2.293069 3.353889 9 N 1.009707 2.293088 3.353919 4.055394 3.353883 10 B 3.869969 3.597858 2.108889 1.195132 2.108891 11 B 2.108890 3.597850 3.869971 3.597854 2.108891 12 B 2.108912 1.195132 2.108914 3.597849 3.869960 6 7 8 9 10 6 H 0.000000 7 N 2.293075 0.000000 8 N 4.055398 2.441243 0.000000 9 N 2.293076 2.441241 2.441266 0.000000 10 B 3.597847 1.430571 1.430575 2.860263 0.000000 11 B 1.195133 1.430577 2.860265 1.430569 2.512865 12 B 3.597860 2.860254 1.430586 1.430592 2.512866 11 12 11 B 0.000000 12 B 2.512868 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 -2.045685 -1.291333 0.000004 2 1 0 0.104442 -2.643877 0.000000 3 1 0 2.141188 -1.125916 0.000008 4 1 0 2.237438 1.412388 0.000006 5 1 0 -0.095502 2.417268 0.000004 6 1 0 -2.341882 1.231490 0.000009 7 7 0 -0.055638 1.408349 0.000000 8 7 0 1.247501 -0.655990 0.000001 9 7 0 -1.191862 -0.752358 0.000000 10 5 0 1.226816 0.774435 -0.000002 11 5 0 -1.284090 0.675235 0.000004 12 5 0 0.057274 -1.449676 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689503 5.2688846 2.6344587 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 197.7513454013 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 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=27633757. SCF Done: E(RB3LYP) = -242.684599936 A.U. after 11 cycles Convg = 0.5310D-08 -V/T = 2.0096 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 -0.000000829 -0.000000474 -0.000000155 2 1 0.000001439 -0.000001508 -0.000000674 3 1 -0.000000458 0.000001371 -0.000000250 4 1 0.000000786 0.000001189 -0.000000321 5 1 -0.000000403 -0.000000989 -0.000000098 6 1 -0.000001710 -0.000000786 0.000000137 7 7 0.000005013 -0.000001015 -0.000000134 8 7 -0.000006277 -0.000003691 -0.000000992 9 7 -0.000007374 -0.000000857 -0.000000548 10 5 0.000001277 0.000003143 0.000001107 11 5 0.000006070 0.000000470 -0.000000319 12 5 0.000002466 0.000003148 0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007374 RMS 0.000002479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005622 RMS 0.000001582 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.43D-07 DEPred=-4.04D-09 R= 6.02D+01 Trust test= 6.02D+01 RLast= 2.20D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 Eigenvalues --- 0.01814 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01815 0.01815 0.01815 0.01863 0.14289 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16047 Eigenvalues --- 0.17202 0.22033 0.23220 0.25038 0.25054 Eigenvalues --- 0.26340 0.37638 0.38273 0.40379 0.40893 Eigenvalues --- 0.42698 0.43576 0.46012 0.46032 0.46043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01248 -0.01137 -0.00111 Iteration 1 RMS(Cart)= 0.00001051 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 (DIIS) (GDIIS) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R7 2.70339 0.00000 0.00000 0.00000 0.00000 2.70339 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R10 2.70342 0.00000 0.00000 0.00000 0.00000 2.70341 R11 2.70338 0.00001 0.00000 0.00001 0.00001 2.70340 R12 2.70343 0.00000 0.00000 -0.00001 -0.00001 2.70342 A1 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A2 2.06935 0.00000 0.00000 0.00001 0.00001 2.06937 A3 2.14447 0.00000 0.00000 -0.00001 -0.00001 2.14446 A4 2.06935 0.00000 0.00000 0.00002 0.00002 2.06937 A5 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A6 2.14446 0.00000 0.00000 -0.00002 -0.00002 2.14444 A7 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A8 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06936 A9 2.14446 0.00000 0.00000 0.00001 0.00000 2.14446 A10 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A11 2.11942 0.00000 0.00000 -0.00001 -0.00001 2.11941 A12 2.04433 0.00000 0.00000 0.00002 0.00002 2.04435 A13 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A14 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A15 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 A16 2.11944 0.00000 0.00000 -0.00001 -0.00001 2.11943 A17 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A18 2.04433 0.00000 0.00000 0.00001 0.00001 2.04433 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D13 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D14 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D16 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D17 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D22 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D23 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D24 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000029 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-3.020989D-10 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) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 118.5657 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5652 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8691 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5651 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5666 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8683 -DE/DX = 0.0 ! ! A7 A(1,9,11) 118.5658 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5658 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8684 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4349 -DE/DX = 0.0 ! ! A11 A(4,10,8) 121.4336 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1315 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4339 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4347 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1315 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4349 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4339 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1312 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) -180.0004 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0007 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0002 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0001 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) -180.0002 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0003 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0005 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) -180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0007 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0005 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) -180.0008 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) 180.0003 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.001 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) -180.0001 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) -180.0001 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0007 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) -180.0007 -DE/DX = 0.0 ! ! D24 D(11,9,12,8) 0.0006 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.111912 2.416577 0.000005 2 1 0 -2.350202 1.215545 0.000001 3 1 0 -2.036844 -1.305238 0.000009 4 1 0 0.122408 -2.643101 0.000007 5 1 0 2.148767 -1.111350 0.000005 6 1 0 2.227791 1.427557 0.000010 7 7 0 1.251913 -0.647498 0.000001 8 7 0 -1.186716 -0.760454 0.000002 9 7 0 -0.065201 1.407952 0.000001 10 5 0 0.067122 -1.449248 -0.000001 11 5 0 1.221523 0.782757 0.000005 12 5 0 -1.288654 0.666495 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190140 2.540185 0.000000 4 H 5.065101 4.582898 2.540128 0.000000 5 H 4.190100 5.065093 4.190100 2.540156 0.000000 6 H 2.540151 4.582900 5.065104 4.582892 2.540137 7 N 3.353889 4.055386 3.353885 2.293079 1.009706 8 N 3.353913 2.293093 1.009707 2.293069 3.353889 9 N 1.009707 2.293088 3.353919 4.055394 3.353883 10 B 3.869969 3.597858 2.108889 1.195132 2.108891 11 B 2.108890 3.597850 3.869971 3.597854 2.108891 12 B 2.108912 1.195132 2.108914 3.597849 3.869960 6 7 8 9 10 6 H 0.000000 7 N 2.293075 0.000000 8 N 4.055398 2.441243 0.000000 9 N 2.293076 2.441241 2.441266 0.000000 10 B 3.597847 1.430571 1.430575 2.860263 0.000000 11 B 1.195133 1.430577 2.860265 1.430569 2.512865 12 B 3.597860 2.860254 1.430586 1.430592 2.512866 11 12 11 B 0.000000 12 B 2.512868 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 -2.045685 -1.291333 0.000004 2 1 0 0.104442 -2.643877 0.000000 3 1 0 2.141188 -1.125916 0.000008 4 1 0 2.237438 1.412388 0.000006 5 1 0 -0.095502 2.417268 0.000004 6 1 0 -2.341882 1.231490 0.000009 7 7 0 -0.055638 1.408349 0.000000 8 7 0 1.247501 -0.655990 0.000001 9 7 0 -1.191862 -0.752358 0.000000 10 5 0 1.226816 0.774435 -0.000002 11 5 0 -1.284090 0.675235 0.000004 12 5 0 0.057274 -1.449676 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689503 5.2688846 2.6344587 ********************************************************************** 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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31023 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80269 1.80270 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455255 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779629 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455252 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779632 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455254 -0.003446 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003446 0.779631 7 N 0.002242 -0.000062 0.002242 -0.037330 0.356214 -0.037330 8 N 0.002242 -0.037328 0.356216 -0.037331 0.002242 -0.000062 9 N 0.356214 -0.037329 0.002242 -0.000062 0.002242 -0.037329 10 B 0.000832 0.002909 -0.030045 0.383121 -0.030045 0.002909 11 B -0.030046 0.002909 0.000832 0.002909 -0.030045 0.383122 12 B -0.030046 0.383122 -0.030046 0.002909 0.000832 0.002909 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356214 0.000832 -0.030046 -0.030046 2 H -0.000062 -0.037328 -0.037329 0.002909 0.002909 0.383122 3 H 0.002242 0.356216 0.002242 -0.030045 0.000832 -0.030046 4 H -0.037330 -0.037331 -0.000062 0.383121 0.002909 0.002909 5 H 0.356214 0.002242 0.002242 -0.030045 -0.030045 0.000832 6 H -0.037330 -0.000062 -0.037329 0.002909 0.383122 0.002909 7 N 6.334860 -0.026624 -0.026625 0.460195 0.460197 -0.017051 8 N -0.026624 6.334851 -0.026627 0.460195 -0.017049 0.460200 9 N -0.026625 -0.026627 6.334851 -0.017050 0.460199 0.460190 10 B 0.460195 0.460195 -0.017050 3.477721 -0.009023 -0.009018 11 B 0.460197 -0.017049 0.460199 -0.009023 3.477733 -0.009020 12 B -0.017051 0.460200 0.460190 -0.009018 -0.009020 3.477739 Mulliken atomic charges: 1 1 H 0.250405 2 H -0.086770 3 H 0.250406 4 H -0.086768 5 H 0.250405 6 H -0.086770 7 N -0.470927 8 N -0.470925 9 N -0.470917 10 B 0.307299 11 B 0.307283 12 B 0.307279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220522 8 N -0.220519 9 N -0.220512 10 B 0.220531 11 B 0.220513 12 B 0.220509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 476.2356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7018 YYY= 14.2971 ZZZ= 0.0000 XYY= -1.7017 XXY= -14.2973 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8698 ZZZZ= -36.6052 XXXY= 0.0001 XXXZ= 0.0002 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 0.0001 ZZZY= -0.0002 XXYY= -101.2907 XXZZ= -61.7538 YYZZ= -61.7534 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977513454013D+02 E-N=-9.595048871451D+02 KE= 2.403803036385D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G(d,p)\B3H6N3\SCAN-USER-1\25-Jan- 2013\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=u ltrafine\\borazine freq\\0,1\H,-0.1119117321,2.4165772861,0.0000049995 \H,-2.3502021317,1.2155454325,0.0000008181\H,-2.036844209,-1.305237560 3,0.0000087554\H,0.1224080836,-2.6431007906,0.0000070514\H,2.148767057 5,-1.1113496152,0.0000048497\H,2.2277910563,1.4275574507,0.0000096933\ N,1.251912542,-0.647497547,0.0000006811\N,-1.1867156665,-0.760454061,0 .0000018599\N,-0.0652009744,1.4079517186,0.0000005865\B,0.0671216476,- 1.4492484968,-0.0000012246\B,1.221522977,0.7827570592,0.0000050653\B,- 1.2886536503,0.6664951238,-0.0000081359\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=-242.6845999\RMSD=5.310e-09\RMSF=2.479e-06\Dipole=-0.0000179, -0.0000004,-0.0000008\Quadrupole=0.8860618,0.8861447,-1.7722065,0.0000 34,0.0000028,-0.0000014\PG=C01 [X(B3H6N3)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 3 minutes 39.2 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 16:01:43 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 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=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------- borazine freq ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-0.1119117321,2.4165772861,0.0000049995 H,0,-2.3502021317,1.2155454325,0.0000008181 H,0,-2.036844209,-1.3052375603,0.0000087554 H,0,0.1224080836,-2.6431007906,0.0000070514 H,0,2.1487670575,-1.1113496152,0.0000048497 H,0,2.2277910563,1.4275574507,0.0000096933 N,0,1.251912542,-0.647497547,0.0000006811 N,0,-1.1867156665,-0.760454061,0.0000018599 N,0,-0.0652009744,1.4079517186,0.0000005865 B,0,0.0671216476,-1.4492484968,-0.0000012246 B,0,1.221522977,0.7827570592,0.0000050653 B,0,-1.2886536503,0.6664951238,-0.0000081359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0097 calculate D2E/DX2 analytically ! ! R2 R(2,12) 1.1951 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0097 calculate D2E/DX2 analytically ! ! R4 R(4,10) 1.1951 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.0097 calculate D2E/DX2 analytically ! ! R6 R(6,11) 1.1951 calculate D2E/DX2 analytically ! ! R7 R(7,10) 1.4306 calculate D2E/DX2 analytically ! ! R8 R(7,11) 1.4306 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.4306 calculate D2E/DX2 analytically ! ! R10 R(8,12) 1.4306 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4306 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4306 calculate D2E/DX2 analytically ! ! A1 A(5,7,10) 118.5657 calculate D2E/DX2 analytically ! ! A2 A(5,7,11) 118.5652 calculate D2E/DX2 analytically ! ! A3 A(10,7,11) 122.8691 calculate D2E/DX2 analytically ! ! A4 A(3,8,10) 118.5651 calculate D2E/DX2 analytically ! ! A5 A(3,8,12) 118.5666 calculate D2E/DX2 analytically ! ! A6 A(10,8,12) 122.8683 calculate D2E/DX2 analytically ! ! A7 A(1,9,11) 118.5658 calculate D2E/DX2 analytically ! ! A8 A(1,9,12) 118.5658 calculate D2E/DX2 analytically ! ! A9 A(11,9,12) 122.8684 calculate D2E/DX2 analytically ! ! A10 A(4,10,7) 121.4349 calculate D2E/DX2 analytically ! ! A11 A(4,10,8) 121.4336 calculate D2E/DX2 analytically ! ! A12 A(7,10,8) 117.1315 calculate D2E/DX2 analytically ! ! A13 A(6,11,7) 121.4339 calculate D2E/DX2 analytically ! ! A14 A(6,11,9) 121.4347 calculate D2E/DX2 analytically ! ! A15 A(7,11,9) 117.1315 calculate D2E/DX2 analytically ! ! A16 A(2,12,8) 121.4349 calculate D2E/DX2 analytically ! ! A17 A(2,12,9) 121.4339 calculate D2E/DX2 analytically ! ! A18 A(8,12,9) 117.1312 calculate D2E/DX2 analytically ! ! D1 D(5,7,10,4) 0.0003 calculate D2E/DX2 analytically ! ! D2 D(5,7,10,8) 179.9996 calculate D2E/DX2 analytically ! ! D3 D(11,7,10,4) -179.9993 calculate D2E/DX2 analytically ! ! D4 D(11,7,10,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,7,11,6) 0.0002 calculate D2E/DX2 analytically ! ! D6 D(5,7,11,9) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(10,7,11,6) 179.9998 calculate D2E/DX2 analytically ! ! D8 D(10,7,11,9) -0.0003 calculate D2E/DX2 analytically ! ! D9 D(3,8,10,4) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(3,8,10,7) -179.9995 calculate D2E/DX2 analytically ! ! D11 D(12,8,10,4) -180.0 calculate D2E/DX2 analytically ! ! D12 D(12,8,10,7) 0.0007 calculate D2E/DX2 analytically ! ! D13 D(3,8,12,2) 0.0005 calculate D2E/DX2 analytically ! ! D14 D(3,8,12,9) 179.9992 calculate D2E/DX2 analytically ! ! D15 D(10,8,12,2) -179.9997 calculate D2E/DX2 analytically ! ! D16 D(10,8,12,9) -0.001 calculate D2E/DX2 analytically ! ! D17 D(1,9,11,6) -0.0002 calculate D2E/DX2 analytically ! ! D18 D(1,9,11,7) 179.9999 calculate D2E/DX2 analytically ! ! D19 D(12,9,11,6) 179.9999 calculate D2E/DX2 analytically ! ! D20 D(12,9,11,7) 0.0 calculate D2E/DX2 analytically ! ! D21 D(1,9,12,2) -0.0006 calculate D2E/DX2 analytically ! ! D22 D(1,9,12,8) -179.9993 calculate D2E/DX2 analytically ! ! D23 D(11,9,12,2) 179.9993 calculate D2E/DX2 analytically ! ! D24 D(11,9,12,8) 0.0006 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 -0.111912 2.416577 0.000005 2 1 0 -2.350202 1.215545 0.000001 3 1 0 -2.036844 -1.305238 0.000009 4 1 0 0.122408 -2.643101 0.000007 5 1 0 2.148767 -1.111350 0.000005 6 1 0 2.227791 1.427557 0.000010 7 7 0 1.251913 -0.647498 0.000001 8 7 0 -1.186716 -0.760454 0.000002 9 7 0 -0.065201 1.407952 0.000001 10 5 0 0.067122 -1.449248 -0.000001 11 5 0 1.221523 0.782757 0.000005 12 5 0 -1.288654 0.666495 -0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540162 0.000000 3 H 4.190140 2.540185 0.000000 4 H 5.065101 4.582898 2.540128 0.000000 5 H 4.190100 5.065093 4.190100 2.540156 0.000000 6 H 2.540151 4.582900 5.065104 4.582892 2.540137 7 N 3.353889 4.055386 3.353885 2.293079 1.009706 8 N 3.353913 2.293093 1.009707 2.293069 3.353889 9 N 1.009707 2.293088 3.353919 4.055394 3.353883 10 B 3.869969 3.597858 2.108889 1.195132 2.108891 11 B 2.108890 3.597850 3.869971 3.597854 2.108891 12 B 2.108912 1.195132 2.108914 3.597849 3.869960 6 7 8 9 10 6 H 0.000000 7 N 2.293075 0.000000 8 N 4.055398 2.441243 0.000000 9 N 2.293076 2.441241 2.441266 0.000000 10 B 3.597847 1.430571 1.430575 2.860263 0.000000 11 B 1.195133 1.430577 2.860265 1.430569 2.512865 12 B 3.597860 2.860254 1.430586 1.430592 2.512866 11 12 11 B 0.000000 12 B 2.512868 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 -2.045685 -1.291333 0.000004 2 1 0 0.104442 -2.643877 0.000000 3 1 0 2.141188 -1.125916 0.000008 4 1 0 2.237438 1.412388 0.000006 5 1 0 -0.095502 2.417268 0.000004 6 1 0 -2.341882 1.231490 0.000009 7 7 0 -0.055638 1.408349 0.000000 8 7 0 1.247501 -0.655990 0.000001 9 7 0 -1.191862 -0.752358 0.000000 10 5 0 1.226816 0.774435 -0.000002 11 5 0 -1.284090 0.675235 0.000004 12 5 0 0.057274 -1.449676 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2689503 5.2688846 2.6344587 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 197.7513454013 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 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) 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=27633757. SCF Done: E(RB3LYP) = -242.684599936 A.U. after 1 cycles Convg = 0.1093D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111 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=27182128. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.29D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.04D+00 4.14D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.27D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.97D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 4.92D-05. 22 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.41D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-14 3.81D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -14.31547 -14.31547 -14.31547 -6.74680 -6.74680 Alpha occ. eigenvalues -- -6.74679 -0.88857 -0.83517 -0.83516 -0.55137 Alpha occ. eigenvalues -- -0.52456 -0.52456 -0.43404 -0.43404 -0.43202 Alpha occ. eigenvalues -- -0.38644 -0.36134 -0.31991 -0.31991 -0.27594 Alpha occ. eigenvalues -- -0.27594 Alpha virt. eigenvalues -- 0.02423 0.02423 0.08951 0.11824 0.11825 Alpha virt. eigenvalues -- 0.12496 0.16897 0.19642 0.19642 0.24254 Alpha virt. eigenvalues -- 0.27183 0.27183 0.28690 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42102 0.45505 0.45505 0.47910 0.47910 Alpha virt. eigenvalues -- 0.50091 0.55309 0.55309 0.63683 0.67019 Alpha virt. eigenvalues -- 0.76390 0.76392 0.79017 0.79017 0.83799 Alpha virt. eigenvalues -- 0.83800 0.87419 0.88030 0.88495 0.88908 Alpha virt. eigenvalues -- 0.88908 1.02088 1.07215 1.07215 1.09347 Alpha virt. eigenvalues -- 1.11087 1.12894 1.20964 1.20965 1.24714 Alpha virt. eigenvalues -- 1.24715 1.30851 1.30852 1.31023 1.42171 Alpha virt. eigenvalues -- 1.42171 1.49848 1.66277 1.74480 1.74480 Alpha virt. eigenvalues -- 1.80270 1.80270 1.84802 1.84803 1.91405 Alpha virt. eigenvalues -- 1.93278 1.93279 1.98905 2.14876 2.14876 Alpha virt. eigenvalues -- 2.29926 2.32504 2.33074 2.33074 2.34718 Alpha virt. eigenvalues -- 2.34718 2.35662 2.37698 2.37698 2.44110 Alpha virt. eigenvalues -- 2.47259 2.49609 2.49610 2.59836 2.59836 Alpha virt. eigenvalues -- 2.71126 2.71126 2.73529 2.90042 2.90042 Alpha virt. eigenvalues -- 2.90130 3.11333 3.14802 3.14802 3.15223 Alpha virt. eigenvalues -- 3.44212 3.44212 3.56578 3.62923 3.62924 Alpha virt. eigenvalues -- 4.02044 4.16629 4.16629 4.31309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455255 -0.003445 -0.000107 0.000008 -0.000107 -0.003445 2 H -0.003445 0.779629 -0.003446 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003446 0.455252 -0.003445 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003445 0.779632 -0.003445 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003445 0.455254 -0.003446 6 H -0.003445 -0.000098 0.000008 -0.000098 -0.003446 0.779631 7 N 0.002242 -0.000062 0.002242 -0.037330 0.356214 -0.037330 8 N 0.002242 -0.037328 0.356216 -0.037331 0.002242 -0.000062 9 N 0.356214 -0.037329 0.002242 -0.000062 0.002242 -0.037329 10 B 0.000832 0.002909 -0.030045 0.383121 -0.030045 0.002909 11 B -0.030046 0.002909 0.000832 0.002909 -0.030045 0.383122 12 B -0.030046 0.383122 -0.030046 0.002909 0.000832 0.002909 7 8 9 10 11 12 1 H 0.002242 0.002242 0.356214 0.000832 -0.030046 -0.030046 2 H -0.000062 -0.037328 -0.037329 0.002909 0.002909 0.383122 3 H 0.002242 0.356216 0.002242 -0.030045 0.000832 -0.030046 4 H -0.037330 -0.037331 -0.000062 0.383121 0.002909 0.002909 5 H 0.356214 0.002242 0.002242 -0.030045 -0.030045 0.000832 6 H -0.037330 -0.000062 -0.037329 0.002909 0.383122 0.002909 7 N 6.334860 -0.026624 -0.026625 0.460195 0.460197 -0.017051 8 N -0.026624 6.334851 -0.026627 0.460195 -0.017049 0.460200 9 N -0.026625 -0.026627 6.334851 -0.017050 0.460199 0.460190 10 B 0.460195 0.460195 -0.017050 3.477721 -0.009023 -0.009018 11 B 0.460197 -0.017049 0.460199 -0.009023 3.477733 -0.009020 12 B -0.017051 0.460200 0.460190 -0.009018 -0.009020 3.477739 Mulliken atomic charges: 1 1 H 0.250405 2 H -0.086770 3 H 0.250406 4 H -0.086769 5 H 0.250405 6 H -0.086770 7 N -0.470928 8 N -0.470925 9 N -0.470917 10 B 0.307300 11 B 0.307283 12 B 0.307279 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220523 8 N -0.220519 9 N -0.220512 10 B 0.220531 11 B 0.220513 12 B 0.220509 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.188943 2 H -0.206457 3 H 0.188936 4 H -0.206458 5 H 0.188931 6 H -0.206460 7 N -0.820507 8 N -0.820485 9 N -0.820532 10 B 0.837976 11 B 0.838039 12 B 0.838075 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 N -0.631576 8 N -0.631549 9 N -0.631589 10 B 0.631518 11 B 0.631578 12 B 0.631617 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 476.2356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2457 YY= -33.2459 ZZ= -36.8213 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1919 YY= 1.1918 ZZ= -2.3837 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7018 YYY= 14.2971 ZZZ= 0.0000 XYY= -1.7017 XXY= -14.2973 XXZ= 0.0001 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8708 YYYY= -303.8698 ZZZZ= -36.6052 XXXY= 0.0001 XXXZ= 0.0002 YYYX= 0.0001 YYYZ= -0.0002 ZZZX= 0.0001 ZZZY= -0.0002 XXYY= -101.2907 XXZZ= -61.7538 YYZZ= -61.7534 XXYZ= -0.0003 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977513454013D+02 E-N=-9.595048874053D+02 KE= 2.403803037594D+02 Exact polarizability: 62.444 0.000 62.443 0.000 0.000 27.641 Approx polarizability: 84.821 0.000 84.820 0.000 0.000 40.291 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 --- -4.4401 -0.8957 -0.0015 -0.0011 -0.0006 6.8451 Low frequencies --- 289.6711 289.8164 404.5330 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 -- 289.6711 289.8164 404.5330 Red. masses -- 2.9268 2.9267 1.9269 Frc consts -- 0.1447 0.1448 0.1858 IR Inten -- 0.0000 0.0000 23.6088 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.27 0.00 0.00 -0.03 0.00 0.00 0.16 2 1 0.00 0.00 -0.29 0.00 0.00 0.63 0.00 0.00 0.53 3 1 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.16 4 1 0.00 0.00 0.69 0.00 0.00 -0.07 0.00 0.00 0.53 5 1 0.00 0.00 -0.11 0.00 0.00 0.24 0.00 0.00 0.16 6 1 0.00 0.00 -0.41 0.00 0.00 -0.57 0.00 0.00 0.53 7 7 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.13 8 7 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.13 9 7 0.00 0.00 0.24 0.00 0.00 -0.02 0.00 0.00 -0.13 10 5 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.10 11 5 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 0.10 12 5 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 0.10 4 5 6 A A A Frequencies -- 525.0718 525.0935 710.1668 Red. masses -- 6.4525 6.4525 1.1572 Frc consts -- 1.0481 1.0482 0.3439 IR Inten -- 0.6320 0.6326 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.31 0.18 0.00 -0.07 0.17 0.00 0.00 0.00 -0.67 2 1 -0.22 -0.16 0.00 0.12 -0.32 0.00 0.00 0.00 0.01 3 1 0.25 0.03 0.00 -0.21 0.23 0.00 0.00 0.00 0.71 4 1 -0.31 -0.17 0.00 0.11 -0.23 0.00 0.00 0.00 0.11 5 1 0.16 0.16 0.00 -0.09 0.32 0.00 0.00 0.00 -0.04 6 1 -0.28 -0.09 0.00 0.19 -0.26 0.00 0.00 0.00 -0.12 7 7 -0.17 0.15 0.00 0.06 0.33 0.00 0.00 0.00 0.00 8 7 0.12 -0.23 0.00 -0.31 0.05 0.00 0.00 0.00 -0.07 9 7 0.30 0.21 0.00 0.12 -0.14 0.00 0.00 0.00 0.06 10 5 -0.30 -0.20 0.00 -0.09 0.09 0.00 0.00 0.00 -0.04 11 5 -0.13 0.19 0.00 0.30 -0.07 0.00 0.00 0.00 0.05 12 5 0.12 -0.15 0.00 -0.04 -0.33 0.00 0.00 0.00 0.00 7 8 9 A A A Frequencies -- 710.2479 732.4144 864.5596 Red. masses -- 1.1572 1.2616 7.4072 Frc consts -- 0.3439 0.3987 3.2621 IR Inten -- 0.0005 60.0761 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.43 0.00 0.00 0.56 -0.35 -0.22 0.00 2 1 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 -0.02 0.00 3 1 0.00 0.00 -0.37 0.00 0.00 0.56 0.36 -0.19 0.00 4 1 0.00 0.00 0.07 0.00 0.00 0.08 0.02 0.01 0.00 5 1 0.00 0.00 0.80 0.00 0.00 0.57 -0.02 0.41 0.00 6 1 0.00 0.00 0.06 0.00 0.00 0.08 -0.02 0.01 0.00 7 7 0.00 0.00 -0.07 0.00 0.00 0.02 -0.02 0.40 0.00 8 7 0.00 0.00 0.03 0.00 0.00 0.02 0.36 -0.19 0.00 9 7 0.00 0.00 0.04 0.00 0.00 0.02 -0.34 -0.22 0.00 10 5 0.00 0.00 -0.03 0.00 0.00 -0.09 0.01 0.00 0.00 11 5 0.00 0.00 -0.02 0.00 0.00 -0.09 -0.01 0.00 0.00 12 5 0.00 0.00 0.05 0.00 0.00 -0.09 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 927.9333 927.9435 937.2201 Red. masses -- 1.4796 1.4796 1.4554 Frc consts -- 0.7506 0.7506 0.7532 IR Inten -- 0.0001 0.0001 235.9197 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.28 2 1 0.00 0.00 0.75 0.00 0.00 -0.22 0.00 0.00 0.49 3 1 0.00 0.00 -0.04 0.00 0.00 0.18 0.00 0.00 -0.28 4 1 0.00 0.00 -0.56 0.00 0.00 -0.54 0.00 0.00 0.49 5 1 0.00 0.00 0.17 0.00 0.00 -0.05 0.00 0.00 -0.28 6 1 0.00 0.00 -0.19 0.00 0.00 0.75 0.00 0.00 0.49 7 7 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.06 8 7 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 0.06 9 7 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 0.06 10 5 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.10 11 5 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 -0.10 12 5 0.00 0.00 -0.16 0.00 0.00 0.05 0.00 0.00 -0.10 13 14 15 A A A Frequencies -- 944.7483 944.8066 945.0684 Red. masses -- 1.6470 1.6470 5.7167 Frc consts -- 0.8661 0.8662 3.0083 IR Inten -- 0.0039 0.0038 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.28 0.00 -0.12 0.02 0.00 0.01 0.01 0.00 2 1 -0.49 -0.12 0.00 0.50 -0.07 0.00 -0.04 0.42 0.00 3 1 0.12 0.03 0.00 0.12 0.29 0.00 -0.01 0.00 0.00 4 1 -0.33 0.59 0.00 -0.21 0.08 0.00 -0.35 -0.22 0.00 5 1 -0.22 -0.08 0.00 0.23 -0.06 0.00 -0.01 -0.01 0.00 6 1 0.20 0.10 0.00 0.29 0.61 0.00 0.36 -0.22 0.00 7 7 -0.03 -0.06 0.00 0.04 -0.06 0.00 0.00 0.01 0.00 8 7 0.08 -0.03 0.00 0.00 0.05 0.00 0.01 -0.01 0.00 9 7 -0.01 0.05 0.00 -0.08 -0.04 0.00 0.00 0.00 0.00 10 5 -0.03 0.11 0.00 -0.13 -0.05 0.00 -0.33 -0.21 0.00 11 5 0.12 -0.03 0.00 0.02 0.11 0.00 0.35 -0.19 0.00 12 5 -0.07 -0.10 0.00 0.08 -0.09 0.00 -0.02 0.40 0.00 16 17 18 A A A Frequencies -- 1052.1382 1080.8018 1080.8474 Red. masses -- 1.0305 1.2590 1.2591 Frc consts -- 0.6721 0.8665 0.8666 IR Inten -- 0.0000 0.2032 0.2035 Atom AN X Y Z X Y Z X Y Z 1 1 -0.16 0.26 0.00 -0.31 0.51 0.00 -0.10 0.10 0.00 2 1 0.49 0.02 0.00 0.35 -0.02 0.00 -0.38 -0.05 0.00 3 1 -0.14 -0.27 0.00 0.11 0.14 0.00 0.27 0.53 0.00 4 1 -0.26 0.42 0.00 0.28 -0.42 0.00 0.02 -0.13 0.00 5 1 0.30 0.01 0.00 -0.42 -0.04 0.00 0.45 -0.01 0.00 6 1 -0.23 -0.44 0.00 -0.03 -0.16 0.00 -0.24 -0.43 0.00 7 7 0.02 0.00 0.00 -0.06 -0.03 0.00 0.07 -0.02 0.00 8 7 -0.01 -0.02 0.00 0.04 0.01 0.00 0.03 0.09 0.00 9 7 -0.01 0.02 0.00 -0.04 0.08 0.00 -0.04 0.00 0.00 10 5 0.00 -0.01 0.00 0.02 -0.01 0.00 -0.04 -0.03 0.00 11 5 0.00 0.01 0.00 0.04 -0.03 0.00 -0.02 -0.01 0.00 12 5 -0.01 0.00 0.00 0.02 -0.04 0.00 -0.02 -0.04 0.00 19 20 21 A A A Frequencies -- 1245.7739 1314.1515 1400.3195 Red. masses -- 4.3015 1.4730 1.9467 Frc consts -- 3.9332 1.4988 2.2490 IR Inten -- 0.0000 0.0000 10.6649 Atom AN X Y Z X Y Z X Y Z 1 1 0.21 -0.33 0.00 -0.27 0.43 0.00 0.33 -0.49 0.00 2 1 0.29 0.01 0.00 -0.24 -0.01 0.00 0.33 -0.06 0.00 3 1 0.18 0.34 0.00 -0.24 -0.45 0.00 0.00 -0.18 0.00 4 1 -0.15 0.24 0.00 0.13 -0.21 0.00 0.26 -0.37 0.00 5 1 -0.38 -0.02 0.00 0.51 0.02 0.00 0.43 -0.05 0.00 6 1 -0.13 -0.25 0.00 0.11 0.22 0.00 0.03 -0.15 0.00 7 7 -0.15 -0.01 0.00 -0.11 0.00 0.00 -0.05 -0.06 0.00 8 7 0.07 0.13 0.00 0.05 0.10 0.00 0.08 -0.02 0.00 9 7 0.08 -0.12 0.00 0.06 -0.09 0.00 -0.02 0.07 0.00 10 5 0.15 -0.24 0.00 0.01 -0.01 0.00 -0.09 0.18 0.00 11 5 0.13 0.25 0.00 0.01 0.01 0.00 0.09 0.01 0.00 12 5 -0.29 -0.01 0.00 -0.02 0.00 0.00 -0.14 -0.06 0.00 22 23 24 A A A Frequencies -- 1400.3742 1492.4906 1492.5283 Red. masses -- 1.9471 4.2398 4.2387 Frc consts -- 2.2497 5.5644 5.5632 IR Inten -- 10.7126 494.2705 494.2320 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.18 0.00 0.30 -0.51 0.00 0.15 -0.08 0.00 2 1 0.33 0.09 0.00 -0.17 -0.15 0.00 0.18 -0.13 0.00 3 1 0.29 0.51 0.00 -0.16 -0.11 0.00 -0.25 -0.53 0.00 4 1 0.02 0.16 0.00 -0.09 0.23 0.00 -0.20 -0.05 0.00 5 1 0.43 0.08 0.00 0.42 0.08 0.00 -0.44 0.05 0.00 6 1 0.23 0.39 0.00 0.20 -0.03 0.00 0.06 0.24 0.00 7 7 -0.05 0.06 0.00 -0.20 0.06 0.00 0.20 0.07 0.00 8 7 -0.01 -0.07 0.00 -0.04 0.11 0.00 0.15 0.23 0.00 9 7 0.08 0.03 0.00 -0.17 0.22 0.00 0.04 0.11 0.00 10 5 0.09 -0.01 0.00 0.17 -0.20 0.00 -0.11 -0.14 0.00 11 5 -0.07 -0.18 0.00 0.11 -0.14 0.00 -0.16 -0.20 0.00 12 5 -0.15 0.05 0.00 0.19 -0.12 0.00 -0.19 -0.13 0.00 25 26 27 A A A Frequencies -- 2639.8716 2639.9061 2649.8150 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5112 4.5114 4.5545 IR Inten -- 283.7820 283.7860 0.0017 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.03 0.80 0.00 -0.01 0.16 0.00 -0.02 0.57 0.00 3 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 4 1 0.22 0.13 0.00 0.65 0.41 0.00 -0.49 -0.31 0.00 5 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 6 1 -0.48 0.25 0.00 0.54 -0.28 0.00 0.51 -0.27 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 5 -0.02 -0.01 0.00 -0.06 -0.04 0.00 0.05 0.03 0.00 11 5 0.05 -0.02 0.00 -0.05 0.03 0.00 -0.05 0.03 0.00 12 5 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 28 29 30 A A A Frequencies -- 3642.0397 3643.8509 3643.8771 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4155 8.4185 8.4186 IR Inten -- 0.0040 39.7768 39.7852 Atom AN X Y Z X Y Z X Y Z 1 1 -0.48 -0.30 0.00 0.25 0.15 0.00 0.65 0.41 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.51 -0.27 0.00 -0.46 0.24 0.00 0.55 -0.29 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.58 0.00 -0.03 0.80 0.00 -0.01 0.13 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 7 0.00 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 8 7 -0.04 0.02 0.00 0.03 -0.02 0.00 -0.04 0.02 0.00 9 7 0.04 0.02 0.00 -0.02 -0.01 0.00 -0.05 -0.03 0.00 10 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 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 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 5 and mass 11.00931 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 5 and mass 11.00931 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.52386 342.52813 685.05200 X 0.99999 0.00364 0.00000 Y -0.00364 0.99999 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25287 0.25287 0.12643 Rotational constants (GHZ): 5.26895 5.26888 2.63446 Zero-point vibrational energy 245821.1 (Joules/Mol) 58.75265 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.77 416.98 582.03 755.46 755.49 (Kelvin) 1021.77 1021.89 1053.78 1243.91 1335.09 1335.10 1348.45 1359.28 1359.36 1359.74 1513.79 1555.03 1555.10 1792.39 1890.77 2014.74 2014.82 2147.36 2147.41 3798.18 3798.23 3812.49 5240.08 5242.68 5242.72 Zero-point correction= 0.093628 (Hartree/Particle) Thermal correction to Energy= 0.098838 Thermal correction to Enthalpy= 0.099782 Thermal correction to Gibbs Free Energy= 0.065503 Sum of electronic and zero-point Energies= -242.590972 Sum of electronic and thermal Energies= -242.585762 Sum of electronic and thermal Enthalpies= -242.584818 Sum of electronic and thermal Free Energies= -242.619097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.022 20.440 72.146 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.244 14.478 7.164 Vibration 1 0.686 1.693 1.476 Vibration 2 0.686 1.693 1.475 Vibration 3 0.770 1.460 0.946 Vibration 4 0.880 1.194 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.742463D-30 -30.129325 -69.375334 Total V=0 0.864209D+13 12.936619 29.787666 Vib (Bot) 0.254926D-42 -42.593585 -98.075355 Vib (Bot) 1 0.660292D+00 -0.180264 -0.415073 Vib (Bot) 2 0.659909D+00 -0.180516 -0.415653 Vib (Bot) 3 0.439131D+00 -0.357406 -0.822957 Vib (Bot) 4 0.305981D+00 -0.514306 -1.184232 Vib (Bot) 5 0.305962D+00 -0.514332 -1.184294 Vib (V=0) 0.296728D+01 0.472359 1.087646 Vib (V=0) 1 0.132824D+01 0.123277 0.283857 Vib (V=0) 2 0.132794D+01 0.123178 0.283627 Vib (V=0) 3 0.116546D+01 0.066497 0.153115 Vib (V=0) 4 0.108619D+01 0.035908 0.082681 Vib (V=0) 5 0.108618D+01 0.035904 0.082672 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101485D+06 5.006402 11.527666 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000832 -0.000000468 -0.000000155 2 1 0.000001435 -0.000001505 -0.000000674 3 1 -0.000000462 0.000001373 -0.000000250 4 1 0.000000784 0.000001203 -0.000000321 5 1 -0.000000405 -0.000000988 -0.000000098 6 1 -0.000001722 -0.000000792 0.000000137 7 7 0.000004997 -0.000001015 -0.000000134 8 7 -0.000006270 -0.000003701 -0.000000992 9 7 -0.000007345 -0.000000856 -0.000000548 10 5 0.000001295 0.000003133 0.000001107 11 5 0.000006087 0.000000471 -0.000000319 12 5 0.000002440 0.000003146 0.000002248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007345 RMS 0.000002476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005621 RMS 0.000001581 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 --- 0.00986 0.01067 0.01067 0.01225 0.01226 Eigenvalues --- 0.01419 0.02986 0.02987 0.03415 0.08790 Eigenvalues --- 0.09157 0.09158 0.10672 0.11339 0.11340 Eigenvalues --- 0.15829 0.15831 0.16570 0.24423 0.24424 Eigenvalues --- 0.24770 0.26589 0.33640 0.33646 0.38187 Eigenvalues --- 0.38190 0.41651 0.47388 0.47389 0.47428 Angle between quadratic step and forces= 36.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001235 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R2 2.25847 0.00000 0.00000 -0.00001 -0.00001 2.25847 R3 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R4 2.25847 0.00000 0.00000 0.00000 0.00000 2.25847 R5 1.90807 0.00000 0.00000 0.00000 0.00000 1.90807 R6 2.25847 0.00000 0.00000 -0.00001 -0.00001 2.25847 R7 2.70339 0.00000 0.00000 0.00001 0.00001 2.70339 R8 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R9 2.70340 0.00000 0.00000 0.00000 0.00000 2.70340 R10 2.70342 0.00000 0.00000 0.00000 0.00000 2.70342 R11 2.70338 0.00001 0.00000 0.00002 0.00002 2.70340 R12 2.70343 0.00000 0.00000 -0.00001 -0.00001 2.70342 A1 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 A2 2.06935 0.00000 0.00000 0.00002 0.00002 2.06938 A3 2.14447 0.00000 0.00000 -0.00001 -0.00001 2.14446 A4 2.06935 0.00000 0.00000 0.00002 0.00002 2.06938 A5 2.06938 0.00000 0.00000 0.00000 0.00000 2.06938 A6 2.14446 0.00000 0.00000 -0.00002 -0.00002 2.14443 A7 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A8 2.06936 0.00000 0.00000 -0.00001 -0.00001 2.06935 A9 2.14446 0.00000 0.00000 0.00001 0.00001 2.14447 A10 2.11944 0.00000 0.00000 -0.00002 -0.00002 2.11942 A11 2.11942 0.00000 0.00000 0.00000 0.00000 2.11941 A12 2.04433 0.00000 0.00000 0.00003 0.00003 2.04436 A13 2.11942 0.00000 0.00000 0.00001 0.00001 2.11943 A14 2.11943 0.00000 0.00000 0.00000 0.00000 2.11944 A15 2.04433 0.00000 0.00000 -0.00001 -0.00001 2.04432 A16 2.11944 0.00000 0.00000 -0.00001 -0.00001 2.11943 A17 2.11942 0.00000 0.00000 0.00000 0.00000 2.11942 A18 2.04433 0.00000 0.00000 0.00001 0.00001 2.04433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D14 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D15 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D16 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D22 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D23 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D24 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-3.630153D-10 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) 1.1951 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1951 -DE/DX = 0.0 ! ! R5 R(5,7) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,11) 1.1951 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4306 -DE/DX = 0.0 ! ! R8 R(7,11) 1.4306 -DE/DX = 0.0 ! ! R9 R(8,10) 1.4306 -DE/DX = 0.0 ! ! R10 R(8,12) 1.4306 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4306 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4306 -DE/DX = 0.0 ! ! A1 A(5,7,10) 118.5657 -DE/DX = 0.0 ! ! A2 A(5,7,11) 118.5652 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8691 -DE/DX = 0.0 ! ! A4 A(3,8,10) 118.5651 -DE/DX = 0.0 ! ! A5 A(3,8,12) 118.5666 -DE/DX = 0.0 ! ! A6 A(10,8,12) 122.8683 -DE/DX = 0.0 ! ! A7 A(1,9,11) 118.5658 -DE/DX = 0.0 ! ! A8 A(1,9,12) 118.5658 -DE/DX = 0.0 ! ! A9 A(11,9,12) 122.8684 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4349 -DE/DX = 0.0 ! ! A11 A(4,10,8) 121.4336 -DE/DX = 0.0 ! ! A12 A(7,10,8) 117.1315 -DE/DX = 0.0 ! ! A13 A(6,11,7) 121.4339 -DE/DX = 0.0 ! ! A14 A(6,11,9) 121.4347 -DE/DX = 0.0 ! ! A15 A(7,11,9) 117.1315 -DE/DX = 0.0 ! ! A16 A(2,12,8) 121.4349 -DE/DX = 0.0 ! ! A17 A(2,12,9) 121.4339 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1312 -DE/DX = 0.0 ! ! D1 D(5,7,10,4) 0.0003 -DE/DX = 0.0 ! ! D2 D(5,7,10,8) 179.9996 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0007 -DE/DX = 0.0 ! ! D4 D(11,7,10,8) 0.0 -DE/DX = 0.0 ! ! D5 D(5,7,11,6) 0.0002 -DE/DX = 0.0 ! ! D6 D(5,7,11,9) 180.0001 -DE/DX = 0.0 ! ! D7 D(10,7,11,6) 179.9998 -DE/DX = 0.0 ! ! D8 D(10,7,11,9) -0.0003 -DE/DX = 0.0 ! ! D9 D(3,8,10,4) -0.0002 -DE/DX = 0.0 ! ! D10 D(3,8,10,7) 180.0005 -DE/DX = 0.0 ! ! D11 D(12,8,10,4) -180.0 -DE/DX = 0.0 ! ! D12 D(12,8,10,7) 0.0007 -DE/DX = 0.0 ! ! D13 D(3,8,12,2) 0.0005 -DE/DX = 0.0 ! ! D14 D(3,8,12,9) 179.9992 -DE/DX = 0.0 ! ! D15 D(10,8,12,2) -179.9997 -DE/DX = 0.0 ! ! D16 D(10,8,12,9) -0.001 -DE/DX = 0.0 ! ! D17 D(1,9,11,6) -0.0002 -DE/DX = 0.0 ! ! D18 D(1,9,11,7) 179.9999 -DE/DX = 0.0 ! ! D19 D(12,9,11,6) 179.9999 -DE/DX = 0.0 ! ! D20 D(12,9,11,7) 0.0 -DE/DX = 0.0 ! ! D21 D(1,9,12,2) -0.0006 -DE/DX = 0.0 ! ! D22 D(1,9,12,8) 180.0007 -DE/DX = 0.0 ! ! D23 D(11,9,12,2) 179.9993 -DE/DX = 0.0 ! ! 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HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 8 minutes 49.7 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 25 16:03:57 2013.