Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03 Initial command: /apps/gaussian/g03_e01/g03/l1.exe /var/condor/execute/dir_7435/Gau-7473.inp -scrdir=/var/condor/execute/dir_7435/ Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 7474. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: EM64L-G03RevE.01 11-Sep-2007 11-Feb-2009 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=3015MB %NoSave %Chk=chk.chk %NoSave %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------------------------- # opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 ---------------------------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,74=-5,75=5/1,2,3; 4/5=5,16=3/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- Borazine -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 B 6 B6 5 A5 4 D4 0 B 7 B7 6 A6 5 D5 0 B 7 B8 6 A7 5 D6 0 N 8 B9 7 A8 6 D7 0 N 9 B10 7 A9 6 D8 0 N 7 B11 6 A10 5 D9 0 Variables: B1 2.542 B2 2.54219 B3 2.54195 B4 2.54205 B5 2.54204 B6 1.16974 B7 2.52275 B8 2.52278 B9 1.43263 B10 1.43271 B11 1.43273 A1 113.05348 A2 126.94769 A3 113.05506 A4 126.94411 A5 56.53233 A6 149.99109 A7 150.00534 A8 28.31095 A9 88.30469 A10 121.6952 D1 0.00482 D2 -0.00545 D3 0.00667 D4 -0.00672 D5 0.0114 D6 179.98488 D7 -0.01398 D8 -179.98889 D9 179.9949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0408 estimate D2E/DX2 ! ! R2 R(2,9) 1.1698 estimate D2E/DX2 ! ! R3 R(3,11) 1.0408 estimate D2E/DX2 ! ! R4 R(4,8) 1.1697 estimate D2E/DX2 ! ! R5 R(5,10) 1.0408 estimate D2E/DX2 ! ! R6 R(6,7) 1.1697 estimate D2E/DX2 ! ! R7 R(7,10) 1.4328 estimate D2E/DX2 ! ! R8 R(7,12) 1.4327 estimate D2E/DX2 ! ! R9 R(8,10) 1.4326 estimate D2E/DX2 ! ! R10 R(8,11) 1.4328 estimate D2E/DX2 ! ! R11 R(9,11) 1.4327 estimate D2E/DX2 ! ! R12 R(9,12) 1.4328 estimate D2E/DX2 ! ! A1 A(6,7,10) 121.6843 estimate D2E/DX2 ! ! A2 A(6,7,12) 121.6952 estimate D2E/DX2 ! ! A3 A(10,7,12) 116.6205 estimate D2E/DX2 ! ! A4 A(4,8,10) 121.7005 estimate D2E/DX2 ! ! A5 A(4,8,11) 121.6852 estimate D2E/DX2 ! ! A6 A(10,8,11) 116.6142 estimate D2E/DX2 ! ! A7 A(2,9,11) 121.6999 estimate D2E/DX2 ! ! A8 A(2,9,12) 121.6862 estimate D2E/DX2 ! ! A9 A(11,9,12) 116.6139 estimate D2E/DX2 ! ! A10 A(5,10,7) 118.3108 estimate D2E/DX2 ! ! A11 A(5,10,8) 118.3068 estimate D2E/DX2 ! ! A12 A(7,10,8) 123.3823 estimate D2E/DX2 ! ! A13 A(3,11,8) 118.3028 estimate D2E/DX2 ! ! A14 A(3,11,9) 118.3087 estimate D2E/DX2 ! ! A15 A(8,11,9) 123.3884 estimate D2E/DX2 ! ! A16 A(1,12,7) 118.3115 estimate D2E/DX2 ! ! A17 A(1,12,9) 118.3078 estimate D2E/DX2 ! ! A18 A(7,12,9) 123.3807 estimate D2E/DX2 ! ! D1 D(6,7,10,5) -0.0084 estimate D2E/DX2 ! ! D2 D(6,7,10,8) 179.9918 estimate D2E/DX2 ! ! D3 D(12,7,10,5) 179.9999 estimate D2E/DX2 ! ! D4 D(12,7,10,8) 0.0001 estimate D2E/DX2 ! ! D5 D(6,7,12,1) 0.0126 estimate D2E/DX2 ! ! D6 D(6,7,12,9) -179.9894 estimate D2E/DX2 ! ! D7 D(10,7,12,1) -179.9957 estimate D2E/DX2 ! ! D8 D(10,7,12,9) 0.0023 estimate D2E/DX2 ! ! D9 D(4,8,10,5) -0.004 estimate D2E/DX2 ! ! D10 D(4,8,10,7) 179.9959 estimate D2E/DX2 ! ! D11 D(11,8,10,5) -179.9966 estimate D2E/DX2 ! ! D12 D(11,8,10,7) 0.0032 estimate D2E/DX2 ! ! D13 D(4,8,11,3) -0.0038 estimate D2E/DX2 ! ! D14 D(4,8,11,9) 179.9981 estimate D2E/DX2 ! ! D15 D(10,8,11,3) 179.9888 estimate D2E/DX2 ! ! D16 D(10,8,11,9) -0.0092 estimate D2E/DX2 ! ! D17 D(2,9,11,3) -0.007 estimate D2E/DX2 ! ! D18 D(2,9,11,8) 179.991 estimate D2E/DX2 ! ! D19 D(12,9,11,3) -179.9867 estimate D2E/DX2 ! ! D20 D(12,9,11,8) 0.0113 estimate D2E/DX2 ! ! D21 D(2,9,12,1) 0.0106 estimate D2E/DX2 ! ! D22 D(2,9,12,7) -179.9873 estimate D2E/DX2 ! ! D23 D(11,9,12,1) 179.9903 estimate D2E/DX2 ! ! D24 D(11,9,12,7) -0.0077 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 2.542001 3 1 0 2.339166 0.000000 3.537496 4 1 0 4.540581 0.000171 2.266569 5 1 0 4.233260 0.000134 -0.256839 6 1 0 2.031795 0.000187 -1.527873 7 5 0 2.102540 0.000092 -0.360273 8 5 0 3.494067 0.000202 1.743991 9 5 0 0.975804 0.000212 1.896913 10 7 0 3.365089 0.000143 0.317183 11 7 0 2.276048 0.000138 2.498593 12 7 0 0.931253 0.000105 0.464833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.542001 0.000000 3 H 4.240941 2.542185 0.000000 4 H 5.074861 4.548928 2.541946 0.000000 5 H 4.241044 5.074839 4.240822 2.542053 0.000000 6 H 2.542162 4.548854 5.074687 4.548823 2.542041 7 B 2.133184 3.583835 3.904945 3.583900 2.133228 8 B 3.905126 3.584038 2.133180 1.169734 2.133009 9 B 2.133184 1.169757 2.133136 3.583892 3.905082 10 N 3.380005 4.034060 3.379783 2.276375 1.040779 11 N 3.379846 2.276462 1.040819 2.276389 3.379805 12 N 1.040818 2.276371 3.379864 4.034043 3.379949 6 7 8 9 10 6 H 0.000000 7 B 1.169742 0.000000 8 B 3.583760 2.522751 0.000000 9 B 3.583891 2.522781 2.522902 0.000000 10 N 2.276380 1.432821 1.432626 2.864303 0.000000 11 N 4.033867 2.864126 1.432827 1.432709 2.438146 12 N 2.276416 1.432729 2.864308 1.432773 2.438310 11 12 11 N 0.000000 12 N 2.438166 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 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 -2.151581 -1.168818 0.000089 2 1 0 -2.239687 1.371656 0.000111 3 1 0 0.063569 2.447628 0.000160 4 1 0 2.307712 1.253765 0.000016 5 1 0 2.088037 -1.278778 0.000026 6 1 0 -0.068051 -2.625351 -0.000076 7 5 0 -0.037817 -1.456000 0.000030 8 5 0 1.279940 0.695230 -0.000038 9 5 0 -1.242111 0.760776 -0.000090 10 7 0 1.200492 -0.735192 0.000007 11 7 0 0.036498 1.407161 0.000012 12 7 0 -1.236999 -0.671988 0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2566253 5.2558847 2.6281275 Standard basis: LANL2DZ (5D, 7F) There are 66 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. 66 basis functions, 174 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.3438277819 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.01D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4440735. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -242.651766958 A.U. after 13 cycles Convg = 0.5247D-09 -V/T = 2.0053 S**2 = 0.0000 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31054 -14.31054 -14.31053 -6.76300 -6.76298 Alpha occ. eigenvalues -- -6.76298 -0.89612 -0.83807 -0.83805 -0.55549 Alpha occ. eigenvalues -- -0.53673 -0.53672 -0.44482 -0.44043 -0.44040 Alpha occ. eigenvalues -- -0.39917 -0.36820 -0.33162 -0.33162 -0.28245 Alpha occ. eigenvalues -- -0.28242 Alpha virt. eigenvalues -- 0.01111 0.01112 0.06534 0.06534 0.07258 Alpha virt. eigenvalues -- 0.08052 0.11589 0.11590 0.12795 0.14169 Alpha virt. eigenvalues -- 0.21188 0.21189 0.22353 0.22353 0.23051 Alpha virt. eigenvalues -- 0.24682 0.26193 0.26193 0.36081 0.38941 Alpha virt. eigenvalues -- 0.38942 0.43319 0.43322 0.57141 0.59143 Alpha virt. eigenvalues -- 0.59143 0.63519 0.63521 0.64060 0.65451 Alpha virt. eigenvalues -- 0.76268 0.79690 0.79695 0.80005 0.94370 Alpha virt. eigenvalues -- 0.94372 1.01683 1.13110 1.13115 1.25820 Alpha virt. eigenvalues -- 1.27170 1.27171 1.37427 1.40203 1.40207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.410035 -0.001387 -0.000034 -0.000001 -0.000034 -0.001386 2 H -0.001387 0.494509 -0.001387 -0.000008 -0.000001 -0.000008 3 H -0.000034 -0.001387 0.410055 -0.001387 -0.000034 -0.000001 4 H -0.000001 -0.000008 -0.001387 0.494502 -0.001387 -0.000008 5 H -0.000034 -0.000001 -0.000034 -0.001387 0.410038 -0.001386 6 H -0.001386 -0.000008 -0.000001 -0.000008 -0.001386 0.494503 7 B -0.018294 0.006385 0.003075 0.006385 -0.018274 0.404708 8 B 0.003074 0.006383 -0.018276 0.404707 -0.018305 0.006385 9 B -0.018281 0.404705 -0.018300 0.006384 0.003074 0.006384 10 N 0.000856 -0.000648 0.000856 -0.009528 0.314995 -0.009547 11 N 0.000856 -0.009529 0.314991 -0.009546 0.000857 -0.000648 12 N 0.314993 -0.009547 0.000856 -0.000648 0.000855 -0.009534 7 8 9 10 11 12 1 H -0.018294 0.003074 -0.018281 0.000856 0.000856 0.314993 2 H 0.006385 0.006383 0.404705 -0.000648 -0.009529 -0.009547 3 H 0.003075 -0.018276 -0.018300 0.000856 0.314991 0.000856 4 H 0.006385 0.404707 0.006384 -0.009528 -0.009546 -0.000648 5 H -0.018274 -0.018305 0.003074 0.314995 0.000857 0.000855 6 H 0.404708 0.006385 0.006384 -0.009547 -0.000648 -0.009534 7 B 3.976165 -0.103243 -0.103237 0.417870 0.009098 0.417940 8 B -0.103243 3.976185 -0.103236 0.417962 0.417866 0.009107 9 B -0.103237 -0.103236 3.976157 0.009110 0.417949 0.417880 10 N 0.417870 0.417962 0.009110 6.356807 -0.038628 -0.038604 11 N 0.009098 0.417866 0.417949 -0.038628 6.356934 -0.038628 12 N 0.417940 0.009107 0.417880 -0.038604 -0.038628 6.356871 Mulliken atomic charges: 1 1 H 0.309603 2 H 0.110532 3 H 0.309586 4 H 0.110536 5 H 0.309602 6 H 0.110538 7 B 0.001422 8 B 0.001390 9 B 0.001409 10 N -0.421502 11 N -0.421572 12 N -0.421543 Sum of Mulliken charges= 0.00000 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 B 0.111959 8 B 0.111927 9 B 0.111941 10 N -0.111900 11 N -0.111987 12 N -0.111940 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 478.2759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0003 Z= 0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1394 YY= -33.1411 ZZ= -38.5076 XY= 0.0002 XZ= -0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7900 YY= 1.7883 ZZ= -3.5782 XY= 0.0002 XZ= -0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0869 YYY= 13.9350 ZZZ= 0.0004 XYY= 1.0877 XXY= -13.9373 XXZ= 0.0011 XZZ= 0.0003 YZZ= -0.0003 YYZ= 0.0025 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.7804 YYYY= -302.7597 ZZZZ= -42.1883 XXXY= 0.0012 XXXZ= -0.0020 YYYX= 0.0026 YYYZ= 0.0057 ZZZX= -0.0002 ZZZY= 0.0003 XXYY= -100.9238 XXZZ= -65.4131 YYZZ= -65.4076 XXYZ= -0.0006 YYXZ= -0.0005 ZZXY= -0.0001 N-N= 1.973438277819D+02 E-N=-9.593122352276D+02 KE= 2.413671575262D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.019435555 0.000005740 0.009696933 2 1 -0.008498852 0.000009763 0.005630182 3 1 -0.001320132 0.000007997 -0.021677865 4 1 0.009134484 0.000002524 0.004553709 5 1 -0.018099379 0.000001772 0.011953144 6 1 -0.000623213 -0.000006821 -0.010184870 7 5 0.000521922 0.000012512 0.007939892 8 5 -0.007174567 -0.000013591 -0.003466421 9 5 0.006633640 -0.000034345 -0.004412095 10 7 0.024778993 0.000002249 -0.016472297 11 7 0.001849549 0.000008904 0.029720831 12 7 -0.026637999 0.000003293 -0.013281143 ------------------------------------------------------------------- Cartesian Forces: Max 0.029720831 RMS 0.011272468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021720298 RMS 0.005941842 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.01787 0.01787 0.01788 0.01788 0.01788 Eigenvalues --- 0.01788 0.01788 0.01788 0.01789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.27011 0.27013 Eigenvalues --- 0.27013 0.37433 0.37440 0.40588 0.40594 Eigenvalues --- 0.40598 0.40608 0.41176 0.41176 0.41182 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.01543001D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01391977 RMS(Int)= 0.00001523 Iteration 2 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96686 -0.02172 0.00000 -0.05212 -0.05212 1.91475 R2 2.21052 0.01019 0.00000 0.03705 0.03705 2.24757 R3 1.96686 -0.02172 0.00000 -0.05211 -0.05211 1.91475 R4 2.21048 0.01021 0.00000 0.03709 0.03709 2.24757 R5 1.96679 -0.02169 0.00000 -0.05204 -0.05204 1.91475 R6 2.21049 0.01020 0.00000 0.03709 0.03709 2.24758 R7 2.70764 0.00506 0.00000 0.01231 0.01231 2.71995 R8 2.70747 0.00510 0.00000 0.01241 0.01241 2.71987 R9 2.70727 0.00517 0.00000 0.01257 0.01257 2.71984 R10 2.70765 0.00505 0.00000 0.01229 0.01229 2.71994 R11 2.70743 0.00510 0.00000 0.01241 0.01241 2.71983 R12 2.70755 0.00510 0.00000 0.01240 0.01240 2.71995 A1 2.12379 -0.00081 0.00000 -0.00360 -0.00360 2.12019 A2 2.12398 -0.00082 0.00000 -0.00367 -0.00367 2.12031 A3 2.03541 0.00164 0.00000 0.00727 0.00727 2.04269 A4 2.12408 -0.00084 0.00000 -0.00373 -0.00373 2.12035 A5 2.12381 -0.00082 0.00000 -0.00364 -0.00364 2.12016 A6 2.03530 0.00166 0.00000 0.00737 0.00737 2.04267 A7 2.12406 -0.00084 0.00000 -0.00375 -0.00375 2.12031 A8 2.12383 -0.00082 0.00000 -0.00363 -0.00363 2.12019 A9 2.03530 0.00166 0.00000 0.00739 0.00739 2.04268 A10 2.06491 0.00081 0.00000 0.00359 0.00359 2.06851 A11 2.06484 0.00083 0.00000 0.00372 0.00372 2.06857 A12 2.15343 -0.00165 0.00000 -0.00732 -0.00732 2.14611 A13 2.06477 0.00084 0.00000 0.00373 0.00373 2.06850 A14 2.06488 0.00083 0.00000 0.00368 0.00368 2.06856 A15 2.15353 -0.00167 0.00000 -0.00741 -0.00741 2.14613 A16 2.06493 0.00082 0.00000 0.00363 0.00363 2.06855 A17 2.06486 0.00083 0.00000 0.00368 0.00368 2.06854 A18 2.15340 -0.00164 0.00000 -0.00730 -0.00730 2.14610 D1 -0.00015 0.00000 0.00000 0.00015 0.00014 0.00000 D2 3.14145 0.00000 0.00000 0.00009 0.00009 3.14154 D3 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D4 0.00000 0.00000 0.00000 -0.00006 -0.00006 -0.00006 D5 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D6 -3.14141 0.00000 0.00000 -0.00018 -0.00018 -3.14159 D7 -3.14152 0.00000 0.00000 -0.00007 -0.00006 -3.14158 D8 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D9 -0.00007 0.00000 0.00000 0.00012 0.00012 0.00005 D10 3.14152 0.00000 0.00000 0.00017 0.00017 -3.14149 D11 -3.14153 0.00000 0.00000 -0.00010 -0.00010 3.14155 D12 0.00006 0.00000 0.00000 -0.00004 -0.00004 0.00001 D13 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00004 D14 3.14156 0.00000 0.00000 0.00004 0.00004 -3.14159 D15 3.14140 0.00001 0.00000 0.00024 0.00024 -3.14155 D16 -0.00016 0.00001 0.00000 0.00025 0.00025 0.00009 D17 -0.00012 0.00000 0.00000 0.00020 0.00020 0.00008 D18 3.14144 0.00000 0.00000 0.00019 0.00019 -3.14156 D19 -3.14136 -0.00001 0.00000 -0.00032 -0.00032 3.14150 D20 0.00020 -0.00001 0.00000 -0.00034 -0.00034 -0.00014 D21 0.00019 -0.00001 0.00000 -0.00027 -0.00027 -0.00008 D22 -3.14137 -0.00001 0.00000 -0.00031 -0.00031 3.14151 D23 3.14142 0.00001 0.00000 0.00025 0.00025 -3.14151 D24 -0.00013 0.00000 0.00000 0.00022 0.00022 0.00008 Item Value Threshold Converged? Maximum Force 0.021720 0.000450 NO RMS Force 0.005942 0.000300 NO Maximum Displacement 0.044208 0.001800 NO RMS Displacement 0.013910 0.001200 NO Predicted change in Energy=-2.542001D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.016096 0.000079 0.007990 2 1 0 -0.019444 0.000040 2.554916 3 1 0 2.338044 0.000147 3.519658 4 1 0 4.561484 0.000197 2.277043 5 1 0 4.218264 0.000157 -0.247029 6 1 0 2.030357 0.000201 -1.551267 7 5 0 2.102330 0.000140 -0.364080 8 5 0 3.497385 0.000112 1.745743 9 5 0 0.972695 0.000007 1.898982 10 7 0 3.373087 0.000119 0.311842 11 7 0 2.276639 0.000111 2.508277 12 7 0 0.922668 0.000075 0.460519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.547174 0.000000 3 H 4.209900 2.547249 0.000000 4 H 5.080271 4.589348 2.547111 0.000000 5 H 4.209899 5.080263 4.209888 2.547301 0.000000 6 H 2.547260 4.589382 5.080251 4.589397 2.547150 7 B 2.119153 3.608665 3.890885 3.608735 2.119169 8 B 3.890907 3.608718 2.119161 1.189364 2.119152 9 B 2.119182 1.189365 2.119143 3.608648 3.890897 10 N 3.370714 4.067020 3.370667 2.296586 1.013243 11 N 3.370680 2.296557 1.013244 2.296516 3.370700 12 N 1.013240 2.296536 3.370701 4.067031 3.370694 6 7 8 9 10 6 H 0.000000 7 B 1.189367 0.000000 8 B 3.608662 2.529334 0.000000 9 B 3.608721 2.529333 2.529336 0.000000 10 N 2.296540 1.439337 1.439278 2.877654 0.000000 11 N 4.067007 2.877641 1.439332 1.439274 2.454898 12 N 2.296575 1.439293 2.877667 1.439333 2.454925 11 12 11 N 0.000000 12 N 2.454903 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 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 2.368406 -0.546283 0.000023 2 1 0 1.806711 1.938188 0.000017 3 1 0 -0.711116 2.324222 0.000071 4 1 0 -2.581868 0.595620 0.000046 5 1 0 -1.657288 -1.777963 -0.000016 6 1 0 0.775148 -2.533758 0.000071 7 5 0 0.427249 -1.396411 0.000024 8 5 0 -1.422959 0.328194 -0.000017 9 5 0 0.995700 1.068217 -0.000052 10 7 0 -0.966431 -1.036762 -0.000023 11 7 0 -0.414648 1.355320 0.000025 12 7 0 1.381088 -0.318562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2124840 5.2124268 2.6062277 Standard basis: LANL2DZ (5D, 7F) There are 66 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. 66 basis functions, 174 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.7535489115 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 7.01D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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 Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4440735. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -242.654324090 A.U. after 15 cycles Convg = 0.7960D-09 -V/T = 2.0054 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000518052 -0.000000421 -0.000258982 2 1 -0.000403980 -0.000005076 0.000271735 3 1 0.000034326 -0.000000778 0.000574919 4 1 0.000438900 -0.000002721 0.000211501 5 1 0.000481632 -0.000000306 -0.000316736 6 1 -0.000033021 0.000000270 -0.000484989 7 5 0.000203436 -0.000002407 0.003079972 8 5 -0.002776571 0.000008207 -0.001356695 9 5 0.002547494 0.000017064 -0.001721333 10 7 0.001082644 -0.000000125 -0.000728138 11 7 0.000103106 -0.000009158 0.001292556 12 7 -0.001159915 -0.000004548 -0.000563809 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079972 RMS 0.000990060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001165461 RMS 0.000523241 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.01D+00 RLast= 1.17D-01 DXMaxT set to 3.51D-01 Eigenvalues --- 0.01787 0.01787 0.01788 0.01788 0.01788 Eigenvalues --- 0.01788 0.01788 0.01788 0.01789 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21002 0.22000 0.22000 0.26838 0.27012 Eigenvalues --- 0.27013 0.37458 0.37464 0.40594 0.40595 Eigenvalues --- 0.40600 0.40637 0.41176 0.41180 0.43877 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.27448913D-05. Quartic linear search produced a step of 0.00215. Iteration 1 RMS(Cart)= 0.00186483 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000467 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91475 0.00058 -0.00011 0.00089 0.00078 1.91552 R2 2.24757 0.00049 0.00008 0.00217 0.00225 2.24983 R3 1.91475 0.00058 -0.00011 0.00088 0.00077 1.91552 R4 2.24757 0.00049 0.00008 0.00218 0.00226 2.24983 R5 1.91475 0.00058 -0.00011 0.00088 0.00077 1.91552 R6 2.24758 0.00049 0.00008 0.00217 0.00225 2.24983 R7 2.71995 -0.00040 0.00003 -0.00087 -0.00084 2.71911 R8 2.71987 -0.00039 0.00003 -0.00083 -0.00080 2.71907 R9 2.71984 -0.00039 0.00003 -0.00083 -0.00081 2.71903 R10 2.71994 -0.00041 0.00003 -0.00088 -0.00085 2.71909 R11 2.71983 -0.00038 0.00003 -0.00081 -0.00078 2.71905 R12 2.71995 -0.00041 0.00003 -0.00088 -0.00085 2.71909 A1 2.12019 -0.00058 -0.00001 -0.00266 -0.00267 2.11753 A2 2.12031 -0.00059 -0.00001 -0.00271 -0.00272 2.11759 A3 2.04269 0.00116 0.00002 0.00537 0.00539 2.04807 A4 2.12035 -0.00059 -0.00001 -0.00274 -0.00274 2.11760 A5 2.12016 -0.00057 -0.00001 -0.00264 -0.00264 2.11752 A6 2.04267 0.00116 0.00002 0.00537 0.00539 2.04806 A7 2.12031 -0.00058 -0.00001 -0.00270 -0.00271 2.11760 A8 2.12019 -0.00057 -0.00001 -0.00264 -0.00265 2.11755 A9 2.04268 0.00116 0.00002 0.00534 0.00535 2.04804 A10 2.06851 0.00058 0.00001 0.00270 0.00270 2.07121 A11 2.06857 0.00058 0.00001 0.00268 0.00269 2.07126 A12 2.14611 -0.00117 -0.00002 -0.00538 -0.00540 2.14071 A13 2.06850 0.00058 0.00001 0.00268 0.00269 2.07119 A14 2.06856 0.00058 0.00001 0.00267 0.00268 2.07124 A15 2.14613 -0.00116 -0.00002 -0.00535 -0.00537 2.14076 A16 2.06855 0.00058 0.00001 0.00267 0.00268 2.07123 A17 2.06854 0.00058 0.00001 0.00268 0.00268 2.07122 A18 2.14610 -0.00116 -0.00002 -0.00535 -0.00537 2.14073 D1 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 D2 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D3 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D4 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D5 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D6 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14157 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 0.00005 0.00000 0.00000 -0.00008 -0.00008 -0.00004 D10 -3.14149 0.00000 0.00000 -0.00015 -0.00015 3.14154 D11 3.14155 0.00000 0.00000 0.00008 0.00008 -3.14155 D12 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D13 -0.00004 0.00000 0.00000 0.00006 0.00006 0.00002 D14 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D15 -3.14155 0.00000 0.00000 -0.00011 -0.00011 3.14153 D16 0.00009 0.00000 0.00000 -0.00017 -0.00016 -0.00007 D17 0.00008 0.00000 0.00000 -0.00014 -0.00014 -0.00006 D18 -3.14156 0.00000 0.00000 -0.00008 -0.00008 3.14154 D19 3.14150 0.00000 0.00000 0.00017 0.00017 -3.14151 D20 -0.00014 0.00000 0.00000 0.00023 0.00023 0.00009 D21 -0.00008 0.00000 0.00000 0.00016 0.00016 0.00007 D22 3.14151 0.00000 0.00000 0.00016 0.00016 -3.14152 D23 -3.14151 0.00000 0.00000 -0.00015 -0.00015 3.14152 D24 0.00008 0.00000 0.00000 -0.00015 -0.00015 -0.00007 Item Value Threshold Converged? Maximum Force 0.001165 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.004884 0.001800 NO RMS Displacement 0.001864 0.001200 NO Predicted change in Energy=-3.141050D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.014038 0.000048 0.006953 2 1 0 -0.018296 0.000020 2.554166 3 1 0 2.338180 0.000060 3.521954 4 1 0 4.560254 0.000153 2.276390 5 1 0 4.220205 0.000173 -0.248291 6 1 0 2.030427 0.000131 -1.549870 7 5 0 2.102503 0.000130 -0.361496 8 5 0 3.495065 0.000173 1.744600 9 5 0 0.974823 0.000126 1.897551 10 7 0 3.374681 0.000165 0.310794 11 7 0 2.276752 0.000109 2.510167 12 7 0 0.920972 0.000097 0.459677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.547418 0.000000 3 H 4.213890 2.547468 0.000000 4 H 5.081183 4.586969 2.547360 0.000000 5 H 4.213904 5.081206 4.213878 2.547479 0.000000 6 H 2.547454 4.586979 5.081153 4.586970 2.547397 7 B 2.120717 3.605395 3.890595 3.605410 2.120725 8 B 3.890626 3.605427 2.120701 1.190558 2.120718 9 B 2.120723 1.190558 2.120715 3.605390 3.890648 10 N 3.374350 4.067556 3.374298 2.295463 1.013650 11 N 3.374308 2.295470 1.013650 2.295437 3.374329 12 N 1.013650 2.295454 3.374318 4.067533 3.374338 6 7 8 9 10 6 H 0.000000 7 B 1.190558 0.000000 8 B 3.605371 2.524850 0.000000 9 B 3.605414 2.524867 2.524880 0.000000 10 N 2.295450 1.438892 1.438851 2.876998 0.000000 11 N 4.067502 2.876944 1.438881 1.438860 2.458188 12 N 2.295467 1.438868 2.876975 1.438882 2.458222 11 12 11 N 0.000000 12 N 2.458180 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 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 -1.910802 -1.505928 0.000032 2 1 0 -2.459643 0.981663 0.000040 3 1 0 -0.348748 2.407748 0.000053 4 1 0 2.079939 1.639293 0.000026 5 1 0 2.259578 -0.901845 0.000015 6 1 0 0.379681 -2.620920 0.000010 7 5 0 0.208972 -1.442664 0.000005 8 5 0 1.144911 0.902306 -0.000018 9 5 0 -1.353892 0.540366 -0.000036 10 7 0 1.318151 -0.526078 -0.000003 11 7 0 -0.203465 1.404563 0.000010 12 7 0 -1.114679 -0.878492 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2128174 5.2126711 2.6063721 Standard basis: LANL2DZ (5D, 7F) There are 66 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. 66 basis functions, 174 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 196.7512901672 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 2 Len= 12 LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file: 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) Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 4440735. SCF Done: E(RB+HF-LYP) = -242.654359533 A.U. after 14 cycles Convg = 0.8564D-09 -V/T = 2.0054 S**2 = 0.0000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 903 NPrTT= 6741 LenC2= 904 LenP2D= 5136. LDataN: DoStor=F MaxTD1= 3 Len= 28 LDataN: DoStor=T MaxTD1= 3 Len= 28 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000361 0.000000984 -0.000001090 2 1 -0.000040255 0.000004375 0.000029048 3 1 -0.000001300 0.000001232 0.000000851 4 1 0.000046175 0.000002042 0.000020194 5 1 0.000000640 0.000000772 0.000001928 6 1 -0.000005280 -0.000000774 -0.000049720 7 5 0.000045845 0.000000311 0.000589788 8 5 -0.000527661 -0.000007734 -0.000251030 9 5 0.000480136 -0.000014291 -0.000331399 10 7 0.000190642 0.000002160 -0.000157478 11 7 0.000024720 0.000006746 0.000258658 12 7 -0.000214023 0.000004179 -0.000109752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589788 RMS 0.000184551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210159 RMS 0.000097182 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.13D+00 RLast= 1.68D-02 DXMaxT set to 3.51D-01 Eigenvalues --- 0.01787 0.01787 0.01788 0.01788 0.01788 Eigenvalues --- 0.01788 0.01788 0.01788 0.01789 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17543 0.22000 0.22001 0.26920 0.27012 Eigenvalues --- 0.27013 0.37457 0.37462 0.40384 0.40594 Eigenvalues --- 0.40598 0.40602 0.41176 0.41180 0.43635 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02711502D-07. Quartic linear search produced a step of 0.25927. Iteration 1 RMS(Cart)= 0.00050077 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91552 0.00000 0.00020 -0.00034 -0.00014 1.91538 R2 2.24983 0.00005 0.00058 -0.00015 0.00044 2.25027 R3 1.91552 0.00000 0.00020 -0.00034 -0.00014 1.91538 R4 2.24983 0.00005 0.00058 -0.00014 0.00044 2.25027 R5 1.91552 0.00000 0.00020 -0.00034 -0.00014 1.91538 R6 2.24983 0.00005 0.00058 -0.00014 0.00044 2.25027 R7 2.71911 -0.00016 -0.00022 -0.00028 -0.00050 2.71861 R8 2.71907 -0.00015 -0.00021 -0.00026 -0.00046 2.71860 R9 2.71903 -0.00014 -0.00021 -0.00020 -0.00041 2.71863 R10 2.71909 -0.00015 -0.00022 -0.00023 -0.00045 2.71864 R11 2.71905 -0.00014 -0.00020 -0.00022 -0.00042 2.71863 R12 2.71909 -0.00015 -0.00022 -0.00023 -0.00045 2.71864 A1 2.11753 -0.00010 -0.00069 0.00000 -0.00069 2.11683 A2 2.11759 -0.00010 -0.00071 -0.00003 -0.00073 2.11685 A3 2.04807 0.00020 0.00140 0.00003 0.00143 2.04950 A4 2.11760 -0.00010 -0.00071 -0.00004 -0.00075 2.11685 A5 2.11752 -0.00010 -0.00069 -0.00002 -0.00071 2.11681 A6 2.04806 0.00020 0.00140 0.00006 0.00146 2.04952 A7 2.11760 -0.00010 -0.00070 -0.00004 -0.00074 2.11686 A8 2.11755 -0.00010 -0.00069 -0.00002 -0.00071 2.11684 A9 2.04804 0.00020 0.00139 0.00006 0.00145 2.04949 A10 2.07121 0.00010 0.00070 0.00003 0.00073 2.07195 A11 2.07126 0.00010 0.00070 0.00000 0.00070 2.07196 A12 2.14071 -0.00020 -0.00140 -0.00004 -0.00143 2.13928 A13 2.07119 0.00011 0.00070 0.00006 0.00075 2.07194 A14 2.07124 0.00010 0.00070 0.00003 0.00073 2.07197 A15 2.14076 -0.00021 -0.00139 -0.00009 -0.00148 2.13927 A16 2.07123 0.00010 0.00070 0.00000 0.00070 2.07193 A17 2.07122 0.00010 0.00070 0.00002 0.00072 2.07194 A18 2.14073 -0.00020 -0.00139 -0.00003 -0.00142 2.13931 D1 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00000 D2 3.14159 0.00000 0.00001 0.00000 0.00001 -3.14159 D3 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14157 D4 0.00000 0.00000 0.00001 0.00002 0.00004 0.00003 D5 0.00003 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D6 -3.14157 0.00000 0.00001 -0.00003 -0.00003 3.14159 D7 -3.14157 0.00000 0.00000 -0.00006 -0.00006 3.14156 D8 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D9 -0.00004 0.00000 -0.00002 0.00007 0.00004 0.00001 D10 3.14154 0.00000 -0.00004 0.00009 0.00005 -3.14159 D11 -3.14155 0.00000 0.00002 -0.00008 -0.00006 3.14157 D12 0.00003 0.00000 0.00000 -0.00006 -0.00006 -0.00003 D13 0.00002 0.00000 0.00002 -0.00003 -0.00001 0.00000 D14 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D15 3.14153 0.00000 -0.00003 0.00012 0.00009 -3.14156 D16 -0.00007 0.00000 -0.00004 0.00013 0.00009 0.00002 D17 -0.00006 0.00000 -0.00004 0.00011 0.00007 0.00001 D18 3.14154 0.00000 -0.00002 0.00009 0.00007 -3.14157 D19 -3.14151 0.00000 0.00004 -0.00015 -0.00010 3.14157 D20 0.00009 0.00000 0.00006 -0.00016 -0.00010 -0.00001 D21 0.00007 0.00000 0.00004 -0.00012 -0.00008 -0.00001 D22 -3.14152 0.00000 0.00004 -0.00013 -0.00009 3.14158 D23 3.14152 0.00000 -0.00004 0.00013 0.00009 -3.14157 D24 -0.00007 0.00000 -0.00004 0.00012 0.00008 0.00002 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.001522 0.001800 YES RMS Displacement 0.000501 0.001200 YES Predicted change in Energy=-1.207827D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,12) 1.0137 -DE/DX = 0.0 ! ! R2 R(2,9) 1.1906 -DE/DX = 0.0 ! ! R3 R(3,11) 1.0137 -DE/DX = 0.0 ! ! R4 R(4,8) 1.1906 -DE/DX = 0.0001 ! ! R5 R(5,10) 1.0137 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1906 -DE/DX = 0.0 ! ! R7 R(7,10) 1.4389 -DE/DX = -0.0002 ! ! R8 R(7,12) 1.4389 -DE/DX = -0.0002 ! ! R9 R(8,10) 1.4389 -DE/DX = -0.0001 ! ! R10 R(8,11) 1.4389 -DE/DX = -0.0001 ! ! R11 R(9,11) 1.4389 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4389 -DE/DX = -0.0001 ! ! A1 A(6,7,10) 121.3253 -DE/DX = -0.0001 ! ! A2 A(6,7,12) 121.3287 -DE/DX = -0.0001 ! ! A3 A(10,7,12) 117.346 -DE/DX = 0.0002 ! ! A4 A(4,8,10) 121.3298 -DE/DX = -0.0001 ! ! A5 A(4,8,11) 121.325 -DE/DX = -0.0001 ! ! A6 A(10,8,11) 117.3452 -DE/DX = 0.0002 ! ! A7 A(2,9,11) 121.3296 -DE/DX = -0.0001 ! ! A8 A(2,9,12) 121.3264 -DE/DX = -0.0001 ! ! A9 A(11,9,12) 117.3439 -DE/DX = 0.0002 ! ! A10 A(5,10,7) 118.6717 -DE/DX = 0.0001 ! ! A11 A(5,10,8) 118.6745 -DE/DX = 0.0001 ! ! A12 A(7,10,8) 122.6538 -DE/DX = -0.0002 ! ! A13 A(3,11,8) 118.6703 -DE/DX = 0.0001 ! ! A14 A(3,11,9) 118.6734 -DE/DX = 0.0001 ! ! A15 A(8,11,9) 122.6564 -DE/DX = -0.0002 ! ! A16 A(1,12,7) 118.673 -DE/DX = 0.0001 ! ! A17 A(1,12,9) 118.6723 -DE/DX = 0.0001 ! ! A18 A(7,12,9) 122.6547 -DE/DX = -0.0002 ! ! D1 D(6,7,10,5) -0.0012 -DE/DX = 0.0 ! ! D2 D(6,7,10,8) -180.0004 -DE/DX = 0.0 ! ! D3 D(12,7,10,5) -180.001 -DE/DX = 0.0 ! ! D4 D(12,7,10,8) -0.0003 -DE/DX = 0.0 ! ! D5 D(6,7,12,1) 0.0017 -DE/DX = 0.0 ! ! D6 D(6,7,12,9) 180.0015 -DE/DX = 0.0 ! ! D7 D(10,7,12,1) 180.0015 -DE/DX = 0.0 ! ! D8 D(10,7,12,9) 0.0014 -DE/DX = 0.0 ! ! D9 D(4,8,10,5) -0.002 -DE/DX = 0.0 ! ! D10 D(4,8,10,7) -180.0028 -DE/DX = 0.0 ! ! D11 D(11,8,10,5) 180.0024 -DE/DX = 0.0 ! ! D12 D(11,8,10,7) 0.0016 -DE/DX = 0.0 ! ! D13 D(4,8,11,3) 0.001 -DE/DX = 0.0 ! ! D14 D(4,8,11,9) 180.0002 -DE/DX = 0.0 ! ! D15 D(10,8,11,3) -180.0034 -DE/DX = 0.0 ! ! D16 D(10,8,11,9) -0.0041 -DE/DX = 0.0 ! ! D17 D(2,9,11,3) -0.0036 -DE/DX = 0.0 ! ! D18 D(2,9,11,8) -180.0029 -DE/DX = 0.0 ! ! D19 D(12,9,11,3) 180.0045 -DE/DX = 0.0 ! ! D20 D(12,9,11,8) 0.0052 -DE/DX = 0.0 ! ! D21 D(2,9,12,1) 0.0042 -DE/DX = 0.0 ! ! D22 D(2,9,12,7) 180.0043 -DE/DX = 0.0 ! ! D23 D(11,9,12,1) -180.0039 -DE/DX = 0.0 ! ! D24 D(11,9,12,7) -0.0037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.014038 0.000048 0.006953 2 1 0 -0.018296 0.000020 2.554166 3 1 0 2.338180 0.000060 3.521954 4 1 0 4.560254 0.000153 2.276390 5 1 0 4.220205 0.000173 -0.248291 6 1 0 2.030427 0.000131 -1.549870 7 5 0 2.102503 0.000130 -0.361496 8 5 0 3.495065 0.000173 1.744600 9 5 0 0.974823 0.000126 1.897551 10 7 0 3.374681 0.000165 0.310794 11 7 0 2.276752 0.000109 2.510167 12 7 0 0.920972 0.000097 0.459677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.547418 0.000000 3 H 4.213890 2.547468 0.000000 4 H 5.081183 4.586969 2.547360 0.000000 5 H 4.213904 5.081206 4.213878 2.547479 0.000000 6 H 2.547454 4.586979 5.081153 4.586970 2.547397 7 B 2.120717 3.605395 3.890595 3.605410 2.120725 8 B 3.890626 3.605427 2.120701 1.190558 2.120718 9 B 2.120723 1.190558 2.120715 3.605390 3.890648 10 N 3.374350 4.067556 3.374298 2.295463 1.013650 11 N 3.374308 2.295470 1.013650 2.295437 3.374329 12 N 1.013650 2.295454 3.374318 4.067533 3.374338 6 7 8 9 10 6 H 0.000000 7 B 1.190558 0.000000 8 B 3.605371 2.524850 0.000000 9 B 3.605414 2.524867 2.524880 0.000000 10 N 2.295450 1.438892 1.438851 2.876998 0.000000 11 N 4.067502 2.876944 1.438881 1.438860 2.458188 12 N 2.295467 1.438868 2.876975 1.438882 2.458222 11 12 11 N 0.000000 12 N 2.458180 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 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 -1.910802 -1.505928 0.000032 2 1 0 -2.459643 0.981663 0.000040 3 1 0 -0.348748 2.407748 0.000053 4 1 0 2.079939 1.639293 0.000026 5 1 0 2.259578 -0.901845 0.000015 6 1 0 0.379681 -2.620920 0.000010 7 5 0 0.208972 -1.442664 0.000005 8 5 0 1.144911 0.902306 -0.000018 9 5 0 -1.353892 0.540366 -0.000036 10 7 0 1.318151 -0.526078 -0.000003 11 7 0 -0.203465 1.404563 0.000010 12 7 0 -1.114679 -0.878492 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2128174 5.2126711 2.6063721 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31060 -14.31060 -14.31060 -6.76771 -6.76771 Alpha occ. eigenvalues -- -6.76771 -0.89716 -0.84275 -0.84275 -0.56225 Alpha occ. eigenvalues -- -0.53665 -0.53665 -0.44534 -0.44534 -0.44490 Alpha occ. eigenvalues -- -0.39697 -0.36786 -0.33002 -0.33002 -0.28359 Alpha occ. eigenvalues -- -0.28359 Alpha virt. eigenvalues -- 0.00923 0.00923 0.06734 0.06734 0.07884 Alpha virt. eigenvalues -- 0.07970 0.11535 0.11535 0.12559 0.14175 Alpha virt. eigenvalues -- 0.21641 0.21641 0.22265 0.22265 0.22714 Alpha virt. eigenvalues -- 0.25280 0.26158 0.26158 0.34921 0.37865 Alpha virt. eigenvalues -- 0.37866 0.43138 0.43138 0.55446 0.58986 Alpha virt. eigenvalues -- 0.58986 0.62942 0.62942 0.63415 0.65460 Alpha virt. eigenvalues -- 0.75949 0.79345 0.79346 0.80300 0.95956 Alpha virt. eigenvalues -- 0.95957 1.03769 1.13072 1.13072 1.24813 Alpha virt. eigenvalues -- 1.26425 1.26426 1.37668 1.39280 1.39281 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.408106 -0.000965 -0.000034 -0.000001 -0.000034 -0.000965 2 H -0.000965 0.503033 -0.000965 -0.000009 -0.000001 -0.000009 3 H -0.000034 -0.000965 0.408103 -0.000966 -0.000034 -0.000001 4 H -0.000001 -0.000009 -0.000966 0.503035 -0.000965 -0.000009 5 H -0.000034 -0.000001 -0.000034 -0.000965 0.408105 -0.000965 6 H -0.000965 -0.000009 -0.000001 -0.000009 -0.000965 0.503034 7 B -0.018332 0.006354 0.003290 0.006354 -0.018328 0.404320 8 B 0.003290 0.006354 -0.018328 0.404320 -0.018334 0.006355 9 B -0.018329 0.404319 -0.018334 0.006355 0.003290 0.006355 10 N 0.000651 -0.000598 0.000651 -0.010679 0.316539 -0.010685 11 N 0.000651 -0.010679 0.316541 -0.010685 0.000651 -0.000599 12 N 0.316538 -0.010683 0.000651 -0.000599 0.000651 -0.010681 7 8 9 10 11 12 1 H -0.018332 0.003290 -0.018329 0.000651 0.000651 0.316538 2 H 0.006354 0.006354 0.404319 -0.000598 -0.010679 -0.010683 3 H 0.003290 -0.018328 -0.018334 0.000651 0.316541 0.000651 4 H 0.006354 0.404320 0.006355 -0.010679 -0.010685 -0.000599 5 H -0.018328 -0.018334 0.003290 0.316539 0.000651 0.000651 6 H 0.404320 0.006355 0.006355 -0.010685 -0.000599 -0.010681 7 B 3.961724 -0.099767 -0.099768 0.417373 0.008174 0.417385 8 B -0.099767 3.961731 -0.099766 0.417389 0.417375 0.008175 9 B -0.099768 -0.099766 3.961738 0.008174 0.417393 0.417374 10 N 0.417373 0.417389 0.008174 6.357828 -0.036081 -0.036078 11 N 0.008174 0.417375 0.417393 -0.036081 6.357827 -0.036084 12 N 0.417385 0.008175 0.417374 -0.036078 -0.036084 6.357833 Mulliken atomic charges: 1 1 H 0.309426 2 H 0.103849 3 H 0.309426 4 H 0.103848 5 H 0.309427 6 H 0.103849 7 B 0.011219 8 B 0.011206 9 B 0.011201 10 N -0.424483 11 N -0.424485 12 N -0.424483 Sum of Mulliken charges= 0.00000 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 B 0.115068 8 B 0.115055 9 B 0.115050 10 N -0.115057 11 N -0.115059 12 N -0.115057 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 481.7435 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3933 YY= -33.3933 ZZ= -38.5519 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7195 YY= 1.7195 ZZ= -3.4391 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8612 YYY= 12.7273 ZZZ= 0.0001 XYY= -5.8607 XXY= -12.7280 XXZ= 0.0005 XZZ= 0.0001 YZZ= -0.0001 YYZ= 0.0008 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.3212 YYYY= -307.3155 ZZZZ= -42.3208 XXXY= -0.0003 XXXZ= -0.0004 YYYX= 0.0007 YYYZ= 0.0016 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -102.4394 XXZZ= -65.9591 YYZZ= -65.9579 XXYZ= -0.0002 YYXZ= -0.0005 ZZXY= 0.0001 N-N= 1.967512901672D+02 E-N=-9.580304406894D+02 KE= 2.413391962657D+02 Final structure in terms of initial Z-matrix: H H,1,B1 H,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 B,6,B6,5,A5,4,D4,0 B,7,B7,6,A6,5,D5,0 B,7,B8,6,A7,5,D6,0 N,8,B9,7,A8,6,D7,0 N,9,B10,7,A9,6,D8,0 N,7,B11,6,A10,5,D9,0 Variables: B1=2.54741795 B2=2.54746822 B3=2.54735994 B4=2.54747934 B5=2.54739747 B6=1.19055803 B7=2.52485011 B8=2.52486697 B9=1.43885108 B10=1.43886047 B11=1.43886805 A1=111.60034421 A2=128.39995692 A3=111.60142438 A4=128.39775538 A5=55.8024316 A6=149.99791734 A7=150.00153265 A8=28.67351651 A9=88.67143242 A10=121.32874176 D1=0.00093884 D2=-0.0008511 D3=0.00050373 D4=0.00061785 D5=0.00087321 D6=179.99889947 D7=-0.00068033 D8=179.99926725 D9=-179.99964451 1\1\GINC-CH-135-09\FOpt\RB3LYP\LANL2DZ\B3H6N3\CONDOR_JOB\11-Feb-2009\0 \\# opt b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9\\Bo razine\\0,1\H,0.0140383063,0.0000478443,0.0069527993\H,-0.0182961903,0 .0000202374,2.554165526\H,2.3381798726,0.0000597881,3.5219541811\H,4.5 60253993,0.0001526063,2.2763903587\H,4.2202049031,0.000173075,-0.24829 13207\H,2.0304270285,0.0001314527,-1.5498698798\B,2.1025034342,0.00013 01579,-0.3614956052\B,3.4950653265,0.0001728943,1.7446001832\B,0.97482 27124,0.0001261565,1.8975505184\N,3.3746809852,0.0001650689,0.31079404 66\N,2.2767523221,0.0001086325,2.5101668288\N,0.9209716451,0.000096530 2,0.45967667\\Version=EM64L-G03RevE.01\State=1-A\HF=-242.6543595\RMSD= 8.564e-10\RMSF=1.846e-04\Thermal=0.\Dipole=0.0000046,-0.0000044,-0.000 0253\PG=C01 [X(B3H6N3)]\\@ WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Job cpu time: 0 days 0 hours 4 minutes 36.5 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Wed Feb 11 13:03:40 2009.