Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/69685/Gau-6025.inp -scrdir=/home/scan-user-1/run/69685/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 6026. 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 21-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3660579.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; ----------- C6H5BH freq ----------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B -0.75191 1.22542 0.10056 H -1.32852 2.23012 0.39151 B -0.75189 -1.22543 0.10059 H -1.32849 -2.23012 0.39157 N -1.42605 0. -0.23702 H -2.43331 0.00002 -0.29491 N 0.65835 1.17634 0.14449 H 1.25064 1.83264 0.63034 N 1.36517 0.00003 -0.26229 H 1.31728 -0.00004 -1.28198 N 0.65837 -1.17633 0.14445 H 1.25049 -1.83278 0.63033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 estimate D2E/DX2 ! ! R2 R(1,5) 1.4388 estimate D2E/DX2 ! ! R3 R(1,7) 1.4118 estimate D2E/DX2 ! ! R4 R(3,4) 1.1944 estimate D2E/DX2 ! ! R5 R(3,5) 1.4388 estimate D2E/DX2 ! ! R6 R(3,11) 1.4118 estimate D2E/DX2 ! ! R7 R(5,6) 1.0089 estimate D2E/DX2 ! ! R8 R(7,8) 1.0088 estimate D2E/DX2 ! ! R9 R(7,9) 1.4314 estimate D2E/DX2 ! ! R10 R(9,10) 1.0208 estimate D2E/DX2 ! ! R11 R(9,11) 1.4314 estimate D2E/DX2 ! ! R12 R(11,12) 1.0088 estimate D2E/DX2 ! ! A1 A(2,1,5) 123.1886 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.2594 estimate D2E/DX2 ! ! A3 A(5,1,7) 116.4699 estimate D2E/DX2 ! ! A4 A(4,3,5) 123.1884 estimate D2E/DX2 ! ! A5 A(4,3,11) 120.2598 estimate D2E/DX2 ! ! A6 A(5,3,11) 116.4697 estimate D2E/DX2 ! ! A7 A(1,5,3) 116.795 estimate D2E/DX2 ! ! A8 A(1,5,6) 118.7653 estimate D2E/DX2 ! ! A9 A(3,5,6) 118.7684 estimate D2E/DX2 ! ! A10 A(1,7,8) 125.3711 estimate D2E/DX2 ! ! A11 A(1,7,9) 120.8642 estimate D2E/DX2 ! ! A12 A(8,7,9) 112.4341 estimate D2E/DX2 ! ! A13 A(7,9,10) 105.1157 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.5364 estimate D2E/DX2 ! ! A15 A(10,9,11) 105.1077 estimate D2E/DX2 ! ! A16 A(3,11,9) 120.8642 estimate D2E/DX2 ! ! A17 A(3,11,12) 125.3573 estimate D2E/DX2 ! ! A18 A(9,11,12) 112.4471 estimate D2E/DX2 ! ! D1 D(2,1,5,3) -148.7634 estimate D2E/DX2 ! ! D2 D(2,1,5,6) 4.401 estimate D2E/DX2 ! ! D3 D(7,1,5,3) 27.9419 estimate D2E/DX2 ! ! D4 D(7,1,5,6) -178.8937 estimate D2E/DX2 ! ! D5 D(2,1,7,8) 17.1929 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -176.9984 estimate D2E/DX2 ! ! D7 D(5,1,7,8) -159.6151 estimate D2E/DX2 ! ! D8 D(5,1,7,9) 6.1937 estimate D2E/DX2 ! ! D9 D(4,3,5,1) 148.7619 estimate D2E/DX2 ! ! D10 D(4,3,5,6) -4.4017 estimate D2E/DX2 ! ! D11 D(11,3,5,1) -27.9448 estimate D2E/DX2 ! ! D12 D(11,3,5,6) 178.8917 estimate D2E/DX2 ! ! D13 D(4,3,11,9) 177.0033 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -17.1902 estimate D2E/DX2 ! ! D15 D(5,3,11,9) -6.1874 estimate D2E/DX2 ! ! D16 D(5,3,11,12) 159.6191 estimate D2E/DX2 ! ! D17 D(1,7,9,10) 75.1976 estimate D2E/DX2 ! ! D18 D(1,7,9,11) -37.7248 estimate D2E/DX2 ! ! D19 D(8,7,9,10) -117.2928 estimate D2E/DX2 ! ! D20 D(8,7,9,11) 129.7848 estimate D2E/DX2 ! ! D21 D(7,9,11,3) 37.7215 estimate D2E/DX2 ! ! D22 D(7,9,11,12) -129.7828 estimate D2E/DX2 ! ! D23 D(10,9,11,3) -75.206 estimate D2E/DX2 ! ! D24 D(10,9,11,12) 117.2897 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 5 0 -0.751906 1.225423 0.100564 2 1 0 -1.328520 2.230119 0.391506 3 5 0 -0.751885 -1.225429 0.100586 4 1 0 -1.328489 -2.230118 0.391568 5 7 0 -1.426051 -0.000003 -0.237022 6 1 0 -2.433305 0.000019 -0.294909 7 7 0 0.658352 1.176335 0.144493 8 1 0 1.250636 1.832639 0.630339 9 7 0 1.365170 0.000028 -0.262294 10 1 0 1.317280 -0.000035 -1.281977 11 7 0 0.658368 -1.176334 0.144451 12 1 0 1.250487 -1.832777 0.630327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194381 0.000000 3 B 2.450852 3.515388 0.000000 4 H 3.515380 4.460237 1.194380 0.000000 5 N 1.438786 2.319052 1.438801 2.319064 0.000000 6 H 2.117809 2.581678 2.117856 2.581740 1.008916 7 N 1.411796 2.262551 2.785528 3.951266 2.423646 8 H 2.158598 2.620511 3.693577 4.818183 3.357908 9 N 2.472907 3.557629 2.472923 3.557652 2.791335 10 H 2.773932 3.843747 2.773899 3.843711 2.935608 11 N 2.785540 3.951289 1.411789 2.262549 2.423650 12 H 3.693618 4.818240 2.158470 2.620306 3.357858 6 7 8 9 10 6 H 0.000000 7 N 3.336935 0.000000 8 H 4.217345 1.008753 0.000000 9 N 3.798615 1.431351 2.041660 0.000000 10 H 3.878297 1.962868 2.649545 1.020807 0.000000 11 N 3.336958 2.352669 3.104962 1.431376 1.962789 12 H 4.217289 3.105063 3.665416 2.041837 2.649587 11 12 11 N 0.000000 12 H 1.008761 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751905 -1.225424 -0.100564 2 1 0 -1.328518 -2.230120 -0.391506 3 5 0 -0.751886 1.225428 -0.100586 4 1 0 -1.328491 2.230117 -0.391568 5 7 0 -1.426051 0.000002 0.237022 6 1 0 -2.433305 -0.000021 0.294909 7 7 0 0.658353 -1.176334 -0.144493 8 1 0 1.250637 -1.832638 -0.630339 9 7 0 1.365170 -0.000027 0.262294 10 1 0 1.317280 0.000036 1.281977 11 7 0 0.658367 1.176335 -0.144451 12 1 0 1.250485 1.832778 -0.630327 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3750620 5.1049990 2.7737472 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7055609509 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) (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) 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=27634910. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.418042803 A.U. after 13 cycles Convg = 0.3118D-08 -V/T = 2.0094 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38110 -14.34255 -14.34254 -14.30892 -6.74231 Alpha occ. eigenvalues -- -6.74230 -0.99922 -0.85137 -0.84649 -0.71248 Alpha occ. eigenvalues -- -0.55876 -0.53265 -0.50447 -0.48416 -0.43829 Alpha occ. eigenvalues -- -0.43577 -0.38707 -0.33007 -0.32093 -0.26982 Alpha occ. eigenvalues -- -0.26676 -0.22638 Alpha virt. eigenvalues -- 0.03485 0.06966 0.09577 0.09876 0.12007 Alpha virt. eigenvalues -- 0.12706 0.17473 0.18026 0.18933 0.25250 Alpha virt. eigenvalues -- 0.27423 0.28076 0.33733 0.35227 0.43321 Alpha virt. eigenvalues -- 0.44001 0.48984 0.50653 0.56304 0.60674 Alpha virt. eigenvalues -- 0.62235 0.63173 0.64456 0.72452 0.73962 Alpha virt. eigenvalues -- 0.77156 0.79657 0.81114 0.84723 0.86233 Alpha virt. eigenvalues -- 0.86455 0.88049 0.88835 0.90646 0.95579 Alpha virt. eigenvalues -- 0.97032 1.00943 1.06891 1.08431 1.13285 Alpha virt. eigenvalues -- 1.16147 1.21997 1.25018 1.27065 1.28788 Alpha virt. eigenvalues -- 1.30773 1.35710 1.37835 1.56170 1.65616 Alpha virt. eigenvalues -- 1.68925 1.71496 1.73673 1.78500 1.85472 Alpha virt. eigenvalues -- 1.88371 1.93332 1.94311 1.98548 1.99453 Alpha virt. eigenvalues -- 2.01831 2.06836 2.14780 2.22552 2.25205 Alpha virt. eigenvalues -- 2.30632 2.32256 2.33863 2.36199 2.38104 Alpha virt. eigenvalues -- 2.40141 2.43533 2.45148 2.52496 2.54142 Alpha virt. eigenvalues -- 2.57741 2.60829 2.64439 2.65292 2.70922 Alpha virt. eigenvalues -- 2.74545 2.85022 2.87762 2.92641 3.00458 Alpha virt. eigenvalues -- 3.09225 3.15718 3.18972 3.35674 3.36683 Alpha virt. eigenvalues -- 3.44332 3.51016 3.62701 3.84995 3.99049 Alpha virt. eigenvalues -- 4.10761 4.18323 4.35978 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496337 0.387318 -0.007425 0.003719 0.445783 -0.030317 2 H 0.387318 0.762811 0.003719 -0.000058 -0.033772 -0.003433 3 B -0.007425 0.003719 3.496343 0.387318 0.445770 -0.030315 4 H 0.003719 -0.000058 0.387318 0.762807 -0.033770 -0.003433 5 N 0.445783 -0.033772 0.445770 -0.033770 6.386189 0.358967 6 H -0.030317 -0.003433 -0.030315 -0.003433 0.358967 0.456014 7 N 0.455704 -0.035938 -0.006981 -0.000131 -0.030133 0.002411 8 H -0.039177 0.000983 0.000961 0.000023 0.001405 -0.000095 9 N -0.037221 0.002958 -0.037221 0.002957 -0.010936 -0.000036 10 H 0.002676 0.000082 0.002676 0.000082 0.002564 0.000002 11 N -0.006983 -0.000131 0.455714 -0.035940 -0.030134 0.002412 12 H 0.000962 0.000023 -0.039184 0.000983 0.001405 -0.000095 7 8 9 10 11 12 1 B 0.455704 -0.039177 -0.037221 0.002676 -0.006983 0.000962 2 H -0.035938 0.000983 0.002958 0.000082 -0.000131 0.000023 3 B -0.006981 0.000961 -0.037221 0.002676 0.455714 -0.039184 4 H -0.000131 0.000023 0.002957 0.000082 -0.035940 0.000983 5 N -0.030133 0.001405 -0.010936 0.002564 -0.030134 0.001405 6 H 0.002411 -0.000095 -0.000036 0.000002 0.002412 -0.000095 7 N 6.554920 0.353423 0.226284 -0.074322 -0.074989 0.004100 8 H 0.353423 0.453151 -0.040014 0.005338 0.004101 -0.000033 9 N 0.226284 -0.040014 6.619540 0.365123 0.226266 -0.039999 10 H -0.074322 0.005338 0.365123 0.490924 -0.074334 0.005338 11 N -0.074989 0.004101 0.226266 -0.074334 6.554971 0.353416 12 H 0.004100 -0.000033 -0.039999 0.005338 0.353416 0.453159 Mulliken atomic charges: 1 1 B 0.328625 2 H -0.084560 3 B 0.328625 4 H -0.084558 5 N -0.503339 6 H 0.247917 7 N -0.374349 8 H 0.259933 9 N -0.277700 10 H 0.273852 11 N -0.374370 12 H 0.259925 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.244064 3 B 0.244067 5 N -0.255422 7 N -0.114416 9 N -0.003848 11 N -0.114445 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 463.7856 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1704 Y= 0.0001 Z= -0.0150 Tot= 0.1710 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2645 YY= -35.1112 ZZ= -34.4265 XY= -0.0001 XZ= -0.9063 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0029 YY= -0.8438 ZZ= -0.1591 XY= -0.0001 XZ= -0.9063 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6954 YYY= 0.0017 ZZZ= 3.3127 XYY= 14.1279 XXY= -0.0009 XXZ= 1.3017 XZZ= 6.7984 YZZ= 0.0000 YYZ= -4.0797 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0762 YYYY= -300.1439 ZZZZ= -48.1951 XXXY= -0.0016 XXXZ= -9.0682 YYYX= 0.0005 YYYZ= -0.0010 ZZZX= 1.7684 ZZZY= 0.0003 XXYY= -90.8384 XXZZ= -52.1890 YYZZ= -56.3917 XXYZ= 0.0009 YYXZ= -10.9550 ZZXY= 0.0000 N-N= 2.217055609509D+02 E-N=-1.077896230058D+03 KE= 2.698787336811D+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 5 -0.000005453 0.000000721 0.000010522 2 1 0.000001755 -0.000003608 0.000003019 3 5 -0.000011798 0.000012166 0.000001398 4 1 0.000002208 0.000002973 0.000003036 5 7 0.000029350 -0.000001974 -0.000015691 6 1 0.000004220 -0.000002346 0.000008680 7 7 0.000005143 -0.000027257 -0.000011807 8 1 -0.000008534 0.000000893 -0.000002240 9 7 -0.000032008 -0.000026511 0.000012289 10 1 0.000018570 0.000009345 -0.000000588 11 7 -0.000014677 0.000016230 -0.000000896 12 1 0.000011223 0.000019368 -0.000007722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032008 RMS 0.000012939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033513 RMS 0.000009508 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 --- 0.01257 0.01552 0.01771 0.01806 0.01894 Eigenvalues --- 0.01902 0.02076 0.02300 0.05052 0.09826 Eigenvalues --- 0.14347 0.15601 0.15606 0.15975 0.15976 Eigenvalues --- 0.20789 0.21012 0.22662 0.25080 0.25080 Eigenvalues --- 0.36626 0.37578 0.39241 0.40353 0.41933 Eigenvalues --- 0.43719 0.44210 0.46155 0.46181 0.46182 RFO step: Lambda=-3.90338962D-08 EMin= 1.25740614D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013709 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25705 0.00000 0.00000 -0.00001 -0.00001 2.25704 R2 2.71891 -0.00002 0.00000 -0.00004 -0.00004 2.71887 R3 2.66791 -0.00001 0.00000 -0.00002 -0.00002 2.66788 R4 2.25705 0.00000 0.00000 -0.00001 -0.00001 2.25704 R5 2.71894 -0.00002 0.00000 -0.00006 -0.00006 2.71888 R6 2.66789 -0.00001 0.00000 -0.00002 -0.00002 2.66787 R7 1.90657 0.00000 0.00000 -0.00001 -0.00001 1.90656 R8 1.90627 -0.00001 0.00000 -0.00001 -0.00001 1.90625 R9 2.70486 -0.00002 0.00000 -0.00005 -0.00005 2.70481 R10 1.92905 0.00000 0.00000 0.00000 0.00000 1.92905 R11 2.70491 -0.00003 0.00000 -0.00008 -0.00008 2.70483 R12 1.90628 -0.00001 0.00000 -0.00002 -0.00002 1.90626 A1 2.15005 0.00000 0.00000 0.00002 0.00002 2.15006 A2 2.09892 0.00000 0.00000 0.00001 0.00001 2.09893 A3 2.03278 -0.00001 0.00000 -0.00003 -0.00003 2.03275 A4 2.15004 0.00000 0.00000 0.00002 0.00002 2.15007 A5 2.09893 0.00000 0.00000 0.00001 0.00001 2.09894 A6 2.03278 -0.00001 0.00000 -0.00003 -0.00003 2.03275 A7 2.03846 0.00000 0.00000 -0.00003 -0.00003 2.03843 A8 2.07285 0.00000 0.00000 -0.00006 -0.00006 2.07279 A9 2.07290 0.00000 0.00000 -0.00008 -0.00008 2.07282 A10 2.18814 -0.00001 0.00000 -0.00008 -0.00008 2.18806 A11 2.10948 0.00001 0.00000 0.00004 0.00004 2.10952 A12 1.96235 0.00000 0.00000 0.00000 0.00000 1.96235 A13 1.83462 0.00000 0.00000 0.00009 0.00009 1.83471 A14 1.92922 -0.00001 0.00000 -0.00001 -0.00001 1.92922 A15 1.83448 0.00001 0.00000 0.00022 0.00022 1.83469 A16 2.10948 0.00001 0.00000 0.00005 0.00005 2.10952 A17 2.18790 0.00001 0.00000 0.00009 0.00009 2.18798 A18 1.96257 -0.00003 0.00000 -0.00017 -0.00017 1.96240 D1 -2.59641 0.00001 0.00000 0.00026 0.00026 -2.59615 D2 0.07681 0.00000 0.00000 -0.00014 -0.00014 0.07668 D3 0.48768 0.00001 0.00000 0.00023 0.00023 0.48791 D4 -3.12228 -0.00001 0.00000 -0.00017 -0.00017 -3.12245 D5 0.30007 0.00000 0.00000 -0.00005 -0.00005 0.30002 D6 -3.08920 0.00000 0.00000 -0.00023 -0.00023 -3.08944 D7 -2.78581 0.00000 0.00000 -0.00001 -0.00001 -2.78582 D8 0.10810 0.00000 0.00000 -0.00020 -0.00020 0.10790 D9 2.59638 -0.00001 0.00000 -0.00029 -0.00029 2.59610 D10 -0.07682 0.00000 0.00000 0.00010 0.00010 -0.07672 D11 -0.48773 -0.00001 0.00000 -0.00021 -0.00021 -0.48793 D12 3.12225 0.00000 0.00000 0.00019 0.00019 3.12243 D13 3.08929 0.00000 0.00000 0.00022 0.00022 3.08952 D14 -0.30003 0.00000 0.00000 -0.00001 -0.00001 -0.30003 D15 -0.10799 0.00000 0.00000 0.00015 0.00015 -0.10784 D16 2.78588 0.00000 0.00000 -0.00009 -0.00009 2.78579 D17 1.31245 0.00001 0.00000 0.00045 0.00045 1.31289 D18 -0.65842 0.00000 0.00000 0.00015 0.00015 -0.65827 D19 -2.04715 0.00001 0.00000 0.00027 0.00027 -2.04687 D20 2.26517 0.00000 0.00000 -0.00003 -0.00003 2.26515 D21 0.65836 0.00000 0.00000 -0.00012 -0.00012 0.65824 D22 -2.26514 0.00000 0.00000 0.00006 0.00005 -2.26508 D23 -1.31259 0.00000 0.00000 -0.00034 -0.00034 -1.31293 D24 2.04709 -0.00001 0.00000 -0.00016 -0.00016 2.04693 Item Value Threshold Converged? Maximum Force 0.000034 0.000015 NO RMS Force 0.000010 0.000010 YES Maximum Displacement 0.000671 0.000060 NO RMS Displacement 0.000137 0.000040 NO Predicted change in Energy=-1.951672D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.751928 1.225383 0.100552 2 1 0 -1.328537 2.230023 0.391672 3 5 0 -0.751940 -1.225402 0.100554 4 1 0 -1.328558 -2.230022 0.391722 5 7 0 -1.426041 -0.000003 -0.237151 6 1 0 -2.433301 0.000016 -0.294840 7 7 0 0.658318 1.176285 0.144411 8 1 0 1.250560 1.832570 0.630321 9 7 0 1.365141 -0.000014 -0.262306 10 1 0 1.317635 -0.000006 -1.282007 11 7 0 0.658303 -1.176324 0.144377 12 1 0 1.250485 -1.832638 0.630327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194374 0.000000 3 B 2.450785 3.515278 0.000000 4 H 3.515268 4.460045 1.194374 0.000000 5 N 1.438764 2.319039 1.438771 2.319045 0.000000 6 H 2.117752 2.581614 2.117773 2.581646 1.008911 7 N 1.411783 2.262542 2.785472 3.951173 2.423592 8 H 2.158539 2.620432 3.693488 4.818032 3.357831 9 N 2.472902 3.557619 2.472909 3.557626 2.791295 10 H 2.774192 3.844016 2.774204 3.844044 2.935895 11 N 2.785475 3.951188 1.411777 2.262538 2.423590 12 H 3.693483 4.818042 2.158495 2.620365 3.357807 6 7 8 9 10 6 H 0.000000 7 N 3.336864 0.000000 8 H 4.217228 1.008746 0.000000 9 N 3.798581 1.431326 2.041635 0.000000 10 H 3.878662 1.962913 2.649497 1.020807 0.000000 11 N 3.336871 2.352609 3.104892 1.431334 1.962909 12 H 4.217208 3.104899 3.665208 2.041679 2.649541 11 12 11 N 0.000000 12 H 1.008749 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751886 -1.225407 -0.100597 2 1 0 -1.328478 -2.230057 -0.391717 3 5 0 -0.751937 1.225378 -0.100599 4 1 0 -1.328571 2.229988 -0.391766 5 7 0 -1.426018 -0.000032 0.237107 6 1 0 -2.433278 -0.000068 0.294796 7 7 0 0.658360 -1.176287 -0.144456 8 1 0 1.250612 -1.832562 -0.630366 9 7 0 1.365164 0.000023 0.262261 10 1 0 1.317658 0.000015 1.281962 11 7 0 0.658307 1.176322 -0.144421 12 1 0 1.250479 1.832646 -0.630371 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3753450 5.1050317 2.7738460 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7088040208 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042826 A.U. after 6 cycles Convg = 0.4621D-08 -V/T = 2.0094 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 5 0.000002617 0.000004931 0.000006533 2 1 0.000000873 -0.000000319 0.000001174 3 5 -0.000002722 0.000001079 0.000005232 4 1 0.000001089 -0.000000204 -0.000000049 5 7 -0.000000055 -0.000001202 -0.000013209 6 1 -0.000002965 -0.000001125 0.000003698 7 7 0.000008118 -0.000010424 -0.000012417 8 1 -0.000002452 0.000005066 0.000001357 9 7 -0.000015225 -0.000006300 0.000017176 10 1 0.000000352 0.000000070 0.000001305 11 7 0.000007852 0.000008221 -0.000009766 12 1 0.000002517 0.000000207 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017176 RMS 0.000006402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000014998 RMS 0.000003200 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= -2.31D-08 DEPred=-1.95D-08 R= 1.18D+00 Trust test= 1.18D+00 RLast= 1.05D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.01105 0.01557 0.01638 0.01772 0.01869 Eigenvalues --- 0.01896 0.01969 0.02273 0.05557 0.09891 Eigenvalues --- 0.14234 0.14958 0.15843 0.15975 0.16089 Eigenvalues --- 0.21009 0.21418 0.23054 0.25076 0.25080 Eigenvalues --- 0.35965 0.37591 0.39222 0.39787 0.41925 Eigenvalues --- 0.43961 0.44227 0.46155 0.46176 0.46708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.22108 -0.22108 Iteration 1 RMS(Cart)= 0.00006098 RMS(Int)= 0.00000001 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 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R2 2.71887 0.00000 -0.00001 0.00002 0.00001 2.71888 R3 2.66788 0.00000 -0.00001 0.00000 -0.00001 2.66788 R4 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R5 2.71888 0.00000 -0.00001 0.00001 0.00000 2.71888 R6 2.66787 0.00000 0.00000 0.00001 0.00000 2.66788 R7 1.90656 0.00000 0.00000 0.00001 0.00001 1.90657 R8 1.90625 0.00000 0.00000 0.00001 0.00000 1.90626 R9 2.70481 -0.00001 -0.00001 -0.00002 -0.00003 2.70478 R10 1.92905 0.00000 0.00000 0.00000 0.00000 1.92904 R11 2.70483 -0.00001 -0.00002 -0.00004 -0.00005 2.70477 R12 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A1 2.15006 0.00000 0.00000 0.00000 0.00001 2.15007 A2 2.09893 0.00000 0.00000 -0.00001 -0.00001 2.09893 A3 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03275 A4 2.15007 0.00000 0.00000 0.00000 0.00001 2.15008 A5 2.09894 0.00000 0.00000 -0.00001 -0.00001 2.09892 A6 2.03275 0.00000 -0.00001 0.00001 0.00000 2.03275 A7 2.03843 0.00000 -0.00001 -0.00002 -0.00003 2.03840 A8 2.07279 0.00000 -0.00001 -0.00001 -0.00002 2.07277 A9 2.07282 0.00000 -0.00002 -0.00002 -0.00004 2.07277 A10 2.18806 0.00000 -0.00002 -0.00005 -0.00006 2.18800 A11 2.10952 0.00000 0.00001 0.00001 0.00002 2.10954 A12 1.96235 0.00000 0.00000 0.00002 0.00002 1.96237 A13 1.83471 0.00000 0.00002 -0.00003 -0.00001 1.83470 A14 1.92922 0.00001 0.00000 0.00006 0.00006 1.92928 A15 1.83469 0.00000 0.00005 -0.00004 0.00001 1.83470 A16 2.10952 0.00000 0.00001 0.00001 0.00002 2.10954 A17 2.18798 0.00000 0.00002 0.00000 0.00002 2.18800 A18 1.96240 0.00000 -0.00004 -0.00001 -0.00005 1.96235 D1 -2.59615 0.00000 0.00006 0.00005 0.00011 -2.59604 D2 0.07668 0.00000 -0.00003 -0.00009 -0.00012 0.07656 D3 0.48791 0.00000 0.00005 0.00006 0.00011 0.48802 D4 -3.12245 0.00000 -0.00004 -0.00007 -0.00011 -3.12257 D5 0.30002 0.00000 -0.00001 -0.00004 -0.00005 0.29998 D6 -3.08944 0.00000 -0.00005 -0.00012 -0.00017 -3.08960 D7 -2.78582 0.00000 0.00000 -0.00005 -0.00005 -2.78588 D8 0.10790 0.00000 -0.00004 -0.00013 -0.00017 0.10773 D9 2.59610 0.00000 -0.00006 0.00000 -0.00007 2.59603 D10 -0.07672 0.00000 0.00002 0.00013 0.00015 -0.07657 D11 -0.48793 0.00000 -0.00005 -0.00005 -0.00010 -0.48803 D12 3.12243 0.00000 0.00004 0.00008 0.00012 3.12255 D13 3.08952 0.00000 0.00005 0.00006 0.00011 3.08962 D14 -0.30003 0.00000 0.00000 0.00001 0.00001 -0.30002 D15 -0.10784 0.00000 0.00003 0.00011 0.00014 -0.10770 D16 2.78579 0.00000 -0.00002 0.00006 0.00004 2.78584 D17 1.31289 0.00000 0.00010 0.00012 0.00022 1.31311 D18 -0.65827 0.00000 0.00003 0.00015 0.00018 -0.65809 D19 -2.04687 0.00000 0.00006 0.00004 0.00010 -2.04677 D20 2.26515 0.00000 -0.00001 0.00007 0.00006 2.26521 D21 0.65824 0.00000 -0.00003 -0.00014 -0.00017 0.65808 D22 -2.26508 0.00000 0.00001 -0.00010 -0.00009 -2.26517 D23 -1.31293 0.00000 -0.00007 -0.00011 -0.00019 -1.31312 D24 2.04693 0.00000 -0.00004 -0.00007 -0.00011 2.04682 Item Value Threshold Converged? Maximum Force 0.000015 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000266 0.000060 NO RMS Displacement 0.000061 0.000040 NO Predicted change in Energy=-3.296002D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.751935 1.225376 0.100542 2 1 0 -1.328533 2.229999 0.391735 3 5 0 -0.751959 -1.225388 0.100545 4 1 0 -1.328575 -2.229997 0.391749 5 7 0 -1.426050 0.000000 -0.237214 6 1 0 -2.433320 0.000013 -0.294771 7 7 0 0.658311 1.176287 0.144354 8 1 0 1.250514 1.832605 0.630270 9 7 0 1.365137 -0.000030 -0.262245 10 1 0 1.317776 -0.000023 -1.281951 11 7 0 0.658288 -1.176333 0.144339 12 1 0 1.250483 -1.832641 0.630280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194372 0.000000 3 B 2.450765 3.515243 0.000000 4 H 3.515241 4.459996 1.194372 0.000000 5 N 1.438769 2.319047 1.438769 2.319048 0.000000 6 H 2.117746 2.581605 2.117748 2.581611 1.008914 7 N 1.411779 2.262532 2.785466 3.951163 2.423593 8 H 2.158504 2.620363 3.693485 4.818022 3.357821 9 N 2.472898 3.557608 2.472896 3.557603 2.791298 10 H 2.774273 3.844108 2.774278 3.844116 2.935993 11 N 2.785471 3.951171 1.411779 2.262530 2.423593 12 H 3.693477 4.818015 2.158506 2.620368 3.357819 6 7 8 9 10 6 H 0.000000 7 N 3.336860 0.000000 8 H 4.217195 1.008749 0.000000 9 N 3.798596 1.431310 2.041636 0.000000 10 H 3.878820 1.962892 2.649460 1.020805 0.000000 11 N 3.336862 2.352619 3.104927 1.431305 1.962889 12 H 4.217197 3.104906 3.665247 2.041619 2.649462 11 12 11 N 0.000000 12 H 1.008749 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751947 -1.225365 -0.100602 2 1 0 -1.328579 -2.229968 -0.391794 3 5 0 -0.751887 1.225400 -0.100604 4 1 0 -1.328468 2.230029 -0.391808 5 7 0 -1.426020 0.000034 0.237154 6 1 0 -2.433290 0.000057 0.294712 7 7 0 0.658300 -1.176324 -0.144413 8 1 0 1.250481 -1.832663 -0.630329 9 7 0 1.365167 -0.000031 0.262186 10 1 0 1.317806 -0.000037 1.281892 11 7 0 0.658358 1.176295 -0.144399 12 1 0 1.250576 1.832584 -0.630339 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3754026 5.1050405 2.7738424 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7094567967 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042829 A.U. after 5 cycles Convg = 0.4522D-08 -V/T = 2.0094 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 5 0.000002483 0.000002510 0.000001917 2 1 0.000000342 0.000000542 -0.000000194 3 5 0.000001143 -0.000002618 0.000001447 4 1 0.000000195 -0.000000538 -0.000000298 5 7 -0.000005044 -0.000000287 -0.000004225 6 1 -0.000000813 -0.000000218 0.000001156 7 7 -0.000000360 -0.000003102 -0.000000659 8 1 -0.000000756 0.000001515 0.000001837 9 7 0.000001878 0.000002716 -0.000003491 10 1 0.000001547 -0.000000071 -0.000000653 11 7 0.000001661 0.000002594 0.000001322 12 1 -0.000002275 -0.000003043 0.000001842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005044 RMS 0.000002001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004396 RMS 0.000001509 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= -3.30D-09 DEPred=-3.30D-09 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.25D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.01021 0.01516 0.01562 0.01780 0.01865 Eigenvalues --- 0.01897 0.01951 0.02289 0.05610 0.09886 Eigenvalues --- 0.14199 0.14918 0.15915 0.15975 0.16852 Eigenvalues --- 0.21010 0.21444 0.23631 0.25080 0.25098 Eigenvalues --- 0.36428 0.37622 0.39306 0.41719 0.41901 Eigenvalues --- 0.44061 0.44263 0.46171 0.46174 0.46845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.95823 0.08283 -0.04106 Iteration 1 RMS(Cart)= 0.00001904 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 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R2 2.71888 0.00000 0.00000 0.00001 0.00001 2.71889 R3 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R4 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R5 2.71888 0.00000 0.00000 0.00001 0.00001 2.71889 R6 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R7 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 R8 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 R9 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R10 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 R11 2.70477 0.00000 0.00000 0.00000 0.00000 2.70478 R12 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A1 2.15007 0.00000 0.00000 0.00000 0.00000 2.15008 A2 2.09893 0.00000 0.00000 -0.00001 -0.00001 2.09892 A3 2.03275 0.00000 0.00000 0.00001 0.00000 2.03275 A4 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A5 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09892 A6 2.03275 0.00000 0.00000 0.00001 0.00000 2.03276 A7 2.03840 0.00000 0.00000 -0.00002 -0.00002 2.03838 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.07277 0.00000 0.00000 -0.00001 -0.00001 2.07276 A10 2.18800 0.00000 0.00000 -0.00002 -0.00002 2.18797 A11 2.10954 0.00000 0.00000 0.00001 0.00001 2.10955 A12 1.96237 0.00000 0.00000 0.00001 0.00001 1.96237 A13 1.83470 0.00000 0.00000 0.00001 0.00002 1.83472 A14 1.92928 0.00000 0.00000 -0.00001 -0.00001 1.92927 A15 1.83470 0.00000 0.00001 0.00001 0.00002 1.83472 A16 2.10954 0.00000 0.00000 0.00001 0.00001 2.10955 A17 2.18800 0.00000 0.00000 -0.00002 -0.00002 2.18798 A18 1.96235 0.00000 0.00000 0.00002 0.00001 1.96236 D1 -2.59604 0.00000 0.00001 0.00001 0.00002 -2.59602 D2 0.07656 0.00000 0.00000 -0.00004 -0.00004 0.07652 D3 0.48802 0.00000 0.00000 0.00001 0.00001 0.48803 D4 -3.12257 0.00000 0.00000 -0.00004 -0.00005 -3.12261 D5 0.29998 0.00000 0.00000 0.00001 0.00001 0.29999 D6 -3.08960 0.00000 0.00000 -0.00003 -0.00003 -3.08963 D7 -2.78588 0.00000 0.00000 0.00001 0.00001 -2.78586 D8 0.10773 0.00000 0.00000 -0.00002 -0.00002 0.10771 D9 2.59603 0.00000 -0.00001 0.00000 -0.00001 2.59602 D10 -0.07657 0.00000 0.00000 0.00005 0.00005 -0.07652 D11 -0.48803 0.00000 0.00000 0.00000 0.00000 -0.48803 D12 3.12255 0.00000 0.00000 0.00005 0.00006 3.12261 D13 3.08962 0.00000 0.00000 0.00000 0.00001 3.08963 D14 -0.30002 0.00000 0.00000 0.00000 0.00000 -0.30002 D15 -0.10770 0.00000 0.00000 0.00000 0.00000 -0.10771 D16 2.78584 0.00000 -0.00001 0.00000 -0.00001 2.78583 D17 1.31311 0.00000 0.00001 0.00003 0.00004 1.31315 D18 -0.65809 0.00000 0.00000 0.00002 0.00002 -0.65808 D19 -2.04677 0.00000 0.00001 0.00000 0.00000 -2.04677 D20 2.26521 0.00000 0.00000 -0.00002 -0.00002 2.26519 D21 0.65808 0.00000 0.00000 0.00000 0.00000 0.65808 D22 -2.26517 0.00000 0.00001 0.00000 0.00001 -2.26517 D23 -1.31312 0.00000 -0.00001 -0.00002 -0.00002 -1.31314 D24 2.04682 0.00000 0.00000 -0.00002 -0.00002 2.04680 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000086 0.000060 NO RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-3.531627D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.751936 1.225374 0.100535 2 1 0 -1.328525 2.229995 0.391750 3 5 0 -0.751961 -1.225386 0.100535 4 1 0 -1.328569 -2.229996 0.391751 5 7 0 -1.426061 0.000000 -0.237230 6 1 0 -2.433335 0.000010 -0.294741 7 7 0 0.658310 1.176285 0.144338 8 1 0 1.250498 1.832604 0.630275 9 7 0 1.365144 -0.000029 -0.262251 10 1 0 1.317821 -0.000025 -1.281960 11 7 0 0.658287 -1.176326 0.144336 12 1 0 1.250465 -1.832640 0.630293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194372 0.000000 3 B 2.450760 3.515237 0.000000 4 H 3.515237 4.459991 1.194372 0.000000 5 N 1.438774 2.319053 1.438773 2.319053 0.000000 6 H 2.117750 2.581610 2.117748 2.581609 1.008915 7 N 1.411779 2.262528 2.785463 3.951158 2.423600 8 H 2.158493 2.620339 3.693477 4.818008 3.357822 9 N 2.472904 3.557609 2.472903 3.557607 2.791317 10 H 2.774309 3.844144 2.774311 3.844146 2.936043 11 N 2.785464 3.951159 1.411780 2.262528 2.423601 12 H 3.693467 4.817997 2.158497 2.620345 3.357820 6 7 8 9 10 6 H 0.000000 7 N 3.336867 0.000000 8 H 4.217189 1.008750 0.000000 9 N 3.798618 1.431308 2.041639 0.000000 10 H 3.878889 1.962902 2.649472 1.020806 0.000000 11 N 3.336867 2.352611 3.104917 1.431306 1.962903 12 H 4.217188 3.104904 3.665244 2.041629 2.649477 11 12 11 N 0.000000 12 H 1.008750 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751919 -1.225379 -0.100602 2 1 0 -1.328519 -2.229994 -0.391817 3 5 0 -0.751916 1.225381 -0.100601 4 1 0 -1.328513 2.229997 -0.391818 5 7 0 -1.426030 0.000002 0.237164 6 1 0 -2.433304 0.000004 0.294674 7 7 0 0.658328 -1.176306 -0.144404 8 1 0 1.250509 -1.832632 -0.630341 9 7 0 1.365175 0.000000 0.262185 10 1 0 1.317853 -0.000004 1.281893 11 7 0 0.658331 1.176305 -0.144403 12 1 0 1.250517 1.832612 -0.630360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3754241 5.1049937 2.7738365 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7091906791 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042830 A.U. after 4 cycles Convg = 0.8066D-08 -V/T = 2.0094 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 5 0.000000774 -0.000000273 0.000000947 2 1 0.000000167 0.000000346 -0.000000417 3 5 0.000001129 -0.000000308 0.000001338 4 1 0.000000058 -0.000000320 -0.000000400 5 7 -0.000002464 0.000000132 -0.000001504 6 1 0.000000059 0.000000048 -0.000000024 7 7 0.000000220 -0.000000850 -0.000001275 8 1 -0.000000479 0.000000395 0.000000807 9 7 0.000001496 0.000001605 0.000000355 10 1 -0.000000548 -0.000000360 0.000000446 11 7 0.000001036 0.000001001 -0.000000976 12 1 -0.000001449 -0.000001416 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002464 RMS 0.000000918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002082 RMS 0.000000571 Search for a local minimum. Step number 4 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 4 DE= -4.08D-10 DEPred=-3.53D-10 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.31D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00988 0.01446 0.01586 0.01782 0.01802 Eigenvalues --- 0.01899 0.02017 0.02313 0.06552 0.09926 Eigenvalues --- 0.13351 0.14344 0.15306 0.15915 0.15975 Eigenvalues --- 0.20965 0.21091 0.22891 0.25079 0.25080 Eigenvalues --- 0.36490 0.37555 0.39288 0.40666 0.42037 Eigenvalues --- 0.43971 0.44391 0.46152 0.46174 0.46600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.39469 -0.33134 -0.11583 0.05248 Iteration 1 RMS(Cart)= 0.00000819 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 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R2 2.71889 0.00000 0.00001 0.00000 0.00000 2.71889 R3 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R4 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R5 2.71889 0.00000 0.00001 0.00000 0.00000 2.71889 R6 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R7 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 R8 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 R9 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R10 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 R11 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R12 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A1 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A2 2.09892 0.00000 0.00000 0.00000 -0.00001 2.09891 A3 2.03275 0.00000 0.00000 0.00000 0.00000 2.03276 A4 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A5 2.09892 0.00000 0.00000 0.00000 0.00000 2.09891 A6 2.03276 0.00000 0.00000 0.00000 0.00000 2.03276 A7 2.03838 0.00000 -0.00001 -0.00001 -0.00001 2.03837 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.07276 0.00000 0.00000 0.00000 0.00000 2.07277 A10 2.18797 0.00000 -0.00001 -0.00001 -0.00001 2.18796 A11 2.10955 0.00000 0.00000 0.00000 0.00001 2.10955 A12 1.96237 0.00000 0.00000 0.00000 0.00000 1.96238 A13 1.83472 0.00000 0.00000 0.00000 0.00000 1.83471 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92926 A15 1.83472 0.00000 0.00000 0.00000 -0.00001 1.83471 A16 2.10955 0.00000 0.00000 0.00000 0.00001 2.10955 A17 2.18798 0.00000 -0.00001 -0.00001 -0.00002 2.18796 A18 1.96236 0.00000 0.00001 0.00000 0.00001 1.96238 D1 -2.59602 0.00000 0.00000 0.00000 0.00000 -2.59602 D2 0.07652 0.00000 -0.00002 -0.00001 -0.00003 0.07650 D3 0.48803 0.00000 0.00000 0.00001 0.00001 0.48804 D4 -3.12261 0.00000 -0.00002 0.00000 -0.00001 -3.12263 D5 0.29999 0.00000 0.00000 0.00002 0.00002 0.30000 D6 -3.08963 0.00000 -0.00001 0.00001 0.00000 -3.08963 D7 -2.78586 0.00000 0.00000 0.00001 0.00001 -2.78585 D8 0.10771 0.00000 -0.00001 0.00000 -0.00001 0.10770 D9 2.59602 0.00000 0.00001 0.00000 0.00001 2.59603 D10 -0.07652 0.00000 0.00002 0.00001 0.00003 -0.07649 D11 -0.48803 0.00000 0.00000 -0.00001 -0.00001 -0.48804 D12 3.12261 0.00000 0.00002 0.00000 0.00002 3.12263 D13 3.08963 0.00000 0.00000 0.00000 0.00000 3.08963 D14 -0.30002 0.00000 0.00000 -0.00001 0.00000 -0.30002 D15 -0.10771 0.00000 0.00000 0.00001 0.00001 -0.10770 D16 2.78583 0.00000 0.00000 0.00001 0.00001 2.78584 D17 1.31315 0.00000 0.00001 0.00000 0.00001 1.31315 D18 -0.65808 0.00000 0.00001 0.00001 0.00002 -0.65806 D19 -2.04677 0.00000 -0.00001 -0.00001 -0.00002 -2.04679 D20 2.26519 0.00000 0.00000 0.00000 -0.00001 2.26519 D21 0.65808 0.00000 -0.00001 -0.00001 -0.00002 0.65806 D22 -2.26517 0.00000 -0.00001 0.00000 -0.00001 -2.26518 D23 -1.31314 0.00000 0.00000 0.00000 -0.00001 -1.31315 D24 2.04680 0.00000 -0.00001 0.00000 0.00000 2.04680 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000025 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-8.571230D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1944 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4388 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4118 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4313 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0208 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4313 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1903 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2592 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.4683 -DE/DX = 0.0 ! ! A4 A(4,3,5) 123.1903 -DE/DX = 0.0 ! ! A5 A(4,3,11) 120.2591 -DE/DX = 0.0 ! ! A6 A(5,3,11) 116.4683 -DE/DX = 0.0 ! ! A7 A(1,5,3) 116.7906 -DE/DX = 0.0 ! ! A8 A(1,5,6) 118.7607 -DE/DX = 0.0 ! ! A9 A(3,5,6) 118.7607 -DE/DX = 0.0 ! ! A10 A(1,7,8) 125.3617 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.8682 -DE/DX = 0.0 ! ! A12 A(8,7,9) 112.4358 -DE/DX = 0.0 ! ! A13 A(7,9,10) 105.1214 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.5388 -DE/DX = 0.0 ! ! A15 A(10,9,11) 105.1217 -DE/DX = 0.0 ! ! A16 A(3,11,9) 120.8682 -DE/DX = 0.0 ! ! A17 A(3,11,12) 125.362 -DE/DX = 0.0 ! ! A18 A(9,11,12) 112.4351 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -148.741 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) 4.3844 -DE/DX = 0.0 ! ! D3 D(7,1,5,3) 27.9622 -DE/DX = 0.0 ! ! D4 D(7,1,5,6) -178.9125 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 17.1879 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -177.0228 -DE/DX = 0.0 ! ! D7 D(5,1,7,8) -159.6181 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 6.1713 -DE/DX = 0.0 ! ! D9 D(4,3,5,1) 148.741 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) -4.3844 -DE/DX = 0.0 ! ! D11 D(11,3,5,1) -27.9622 -DE/DX = 0.0 ! ! D12 D(11,3,5,6) 178.9124 -DE/DX = 0.0 ! ! D13 D(4,3,11,9) 177.0228 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -17.1898 -DE/DX = 0.0 ! ! D15 D(5,3,11,9) -6.1712 -DE/DX = 0.0 ! ! D16 D(5,3,11,12) 159.6162 -DE/DX = 0.0 ! ! D17 D(1,7,9,10) 75.2377 -DE/DX = 0.0 ! ! D18 D(1,7,9,11) -37.705 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) -117.2713 -DE/DX = 0.0 ! ! D20 D(8,7,9,11) 129.786 -DE/DX = 0.0 ! ! D21 D(7,9,11,3) 37.705 -DE/DX = 0.0 ! ! D22 D(7,9,11,12) -129.7844 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -75.2376 -DE/DX = 0.0 ! ! D24 D(10,9,11,12) 117.273 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.751936 1.225374 0.100535 2 1 0 -1.328525 2.229995 0.391750 3 5 0 -0.751961 -1.225386 0.100535 4 1 0 -1.328569 -2.229996 0.391751 5 7 0 -1.426061 0.000000 -0.237230 6 1 0 -2.433335 0.000010 -0.294741 7 7 0 0.658310 1.176285 0.144338 8 1 0 1.250498 1.832604 0.630275 9 7 0 1.365144 -0.000029 -0.262251 10 1 0 1.317821 -0.000025 -1.281960 11 7 0 0.658287 -1.176326 0.144336 12 1 0 1.250465 -1.832640 0.630293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194372 0.000000 3 B 2.450760 3.515237 0.000000 4 H 3.515237 4.459991 1.194372 0.000000 5 N 1.438774 2.319053 1.438773 2.319053 0.000000 6 H 2.117750 2.581610 2.117748 2.581609 1.008915 7 N 1.411779 2.262528 2.785463 3.951158 2.423600 8 H 2.158493 2.620339 3.693477 4.818008 3.357822 9 N 2.472904 3.557609 2.472903 3.557607 2.791317 10 H 2.774309 3.844144 2.774311 3.844146 2.936043 11 N 2.785464 3.951159 1.411780 2.262528 2.423601 12 H 3.693467 4.817997 2.158497 2.620345 3.357820 6 7 8 9 10 6 H 0.000000 7 N 3.336867 0.000000 8 H 4.217189 1.008750 0.000000 9 N 3.798618 1.431308 2.041639 0.000000 10 H 3.878889 1.962902 2.649472 1.020806 0.000000 11 N 3.336867 2.352611 3.104917 1.431306 1.962903 12 H 4.217188 3.104904 3.665244 2.041629 2.649477 11 12 11 N 0.000000 12 H 1.008750 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751919 -1.225379 -0.100602 2 1 0 -1.328519 -2.229994 -0.391817 3 5 0 -0.751916 1.225381 -0.100601 4 1 0 -1.328513 2.229997 -0.391818 5 7 0 -1.426030 0.000002 0.237164 6 1 0 -2.433304 0.000004 0.294674 7 7 0 0.658328 -1.176306 -0.144404 8 1 0 1.250509 -1.832632 -0.630341 9 7 0 1.365175 0.000000 0.262185 10 1 0 1.317853 -0.000004 1.281893 11 7 0 0.658331 1.176305 -0.144403 12 1 0 1.250517 1.832612 -0.630360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3754241 5.1049937 2.7738365 ********************************************************************** 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38108 -14.34254 -14.34254 -14.30891 -6.74230 Alpha occ. eigenvalues -- -6.74230 -0.99923 -0.85138 -0.84649 -0.71247 Alpha occ. eigenvalues -- -0.55876 -0.53266 -0.50448 -0.48416 -0.43828 Alpha occ. eigenvalues -- -0.43576 -0.38707 -0.33007 -0.32094 -0.26983 Alpha occ. eigenvalues -- -0.26677 -0.22634 Alpha virt. eigenvalues -- 0.03487 0.06966 0.09577 0.09877 0.12008 Alpha virt. eigenvalues -- 0.12706 0.17474 0.18027 0.18935 0.25250 Alpha virt. eigenvalues -- 0.27424 0.28078 0.33733 0.35229 0.43320 Alpha virt. eigenvalues -- 0.43999 0.48985 0.50656 0.56305 0.60677 Alpha virt. eigenvalues -- 0.62238 0.63171 0.64458 0.72453 0.73959 Alpha virt. eigenvalues -- 0.77157 0.79655 0.81116 0.84724 0.86233 Alpha virt. eigenvalues -- 0.86455 0.88050 0.88836 0.90647 0.95584 Alpha virt. eigenvalues -- 0.97032 1.00942 1.06889 1.08430 1.13283 Alpha virt. eigenvalues -- 1.16145 1.21998 1.25024 1.27067 1.28781 Alpha virt. eigenvalues -- 1.30769 1.35713 1.37840 1.56173 1.65614 Alpha virt. eigenvalues -- 1.68928 1.71498 1.73669 1.78497 1.85467 Alpha virt. eigenvalues -- 1.88367 1.93339 1.94324 1.98560 1.99456 Alpha virt. eigenvalues -- 2.01828 2.06851 2.14768 2.22557 2.25199 Alpha virt. eigenvalues -- 2.30632 2.32252 2.33868 2.36192 2.38110 Alpha virt. eigenvalues -- 2.40140 2.43531 2.45146 2.52513 2.54152 Alpha virt. eigenvalues -- 2.57742 2.60832 2.64436 2.65296 2.70926 Alpha virt. eigenvalues -- 2.74549 2.85028 2.87767 2.92640 3.00467 Alpha virt. eigenvalues -- 3.09224 3.15722 3.18976 3.35675 3.36681 Alpha virt. eigenvalues -- 3.44336 3.51016 3.62702 3.84997 3.99043 Alpha virt. eigenvalues -- 4.10762 4.18319 4.35977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496347 0.387320 -0.007426 0.003719 0.445779 -0.030317 2 H 0.387320 0.762800 0.003719 -0.000058 -0.033768 -0.003435 3 B -0.007426 0.003719 3.496347 0.387320 0.445780 -0.030317 4 H 0.003719 -0.000058 0.387320 0.762800 -0.033768 -0.003435 5 N 0.445779 -0.033768 0.445780 -0.033768 6.386163 0.358967 6 H -0.030317 -0.003435 -0.030317 -0.003435 0.358967 0.456024 7 N 0.455727 -0.035938 -0.006986 -0.000131 -0.030136 0.002412 8 H -0.039182 0.000983 0.000962 0.000023 0.001405 -0.000095 9 N -0.037235 0.002958 -0.037235 0.002958 -0.010926 -0.000036 10 H 0.002676 0.000081 0.002676 0.000081 0.002561 0.000002 11 N -0.006986 -0.000131 0.455726 -0.035938 -0.030136 0.002412 12 H 0.000962 0.000023 -0.039182 0.000983 0.001405 -0.000095 7 8 9 10 11 12 1 B 0.455727 -0.039182 -0.037235 0.002676 -0.006986 0.000962 2 H -0.035938 0.000983 0.002958 0.000081 -0.000131 0.000023 3 B -0.006986 0.000962 -0.037235 0.002676 0.455726 -0.039182 4 H -0.000131 0.000023 0.002958 0.000081 -0.035938 0.000983 5 N -0.030136 0.001405 -0.010926 0.002561 -0.030136 0.001405 6 H 0.002412 -0.000095 -0.000036 0.000002 0.002412 -0.000095 7 N 6.554892 0.353420 0.226298 -0.074320 -0.074994 0.004102 8 H 0.353420 0.453171 -0.040020 0.005338 0.004102 -0.000033 9 N 0.226298 -0.040020 6.619551 0.365117 0.226300 -0.040021 10 H -0.074320 0.005338 0.365117 0.490930 -0.074319 0.005338 11 N -0.074994 0.004102 0.226300 -0.074319 6.554889 0.353420 12 H 0.004102 -0.000033 -0.040021 0.005338 0.353420 0.453171 Mulliken atomic charges: 1 1 B 0.328615 2 H -0.084555 3 B 0.328615 4 H -0.084555 5 N -0.503325 6 H 0.247912 7 N -0.374347 8 H 0.259925 9 N -0.277708 10 H 0.273841 11 N -0.374346 12 H 0.259926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.244061 3 B 0.244060 5 N -0.255413 7 N -0.114421 9 N -0.003867 11 N -0.114420 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 463.7739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1709 Y= 0.0000 Z= -0.0156 Tot= 0.1716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2628 YY= -35.1115 ZZ= -34.4269 XY= 0.0000 XZ= -0.9036 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0043 YY= -0.8445 ZZ= -0.1599 XY= 0.0000 XZ= -0.9036 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6915 YYY= -0.0004 ZZZ= 3.3117 XYY= 14.1255 XXY= 0.0000 XXZ= 1.3030 XZZ= 6.8010 YZZ= 0.0001 YYZ= -4.0783 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0721 YYYY= -300.1252 ZZZZ= -48.1974 XXXY= -0.0001 XXXZ= -9.0524 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 1.7695 ZZZY= -0.0001 XXYY= -90.8369 XXZZ= -52.1879 YYZZ= -56.3892 XXYZ= -0.0001 YYXZ= -10.9558 ZZXY= 0.0001 N-N= 2.217091906791D+02 E-N=-1.077903751330D+03 KE= 2.698790777264D+02 1\1\GINC-CX1-15-36-2\FOpt\RB3LYP\6-31G(d,p)\B2H6N4\SCAN-USER-1\21-Jan- 2013\0\\# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity int=grid=u ltrafine\\C6H5BH freq\\0,1\B,-0.7519358919,1.225374026,0.1005354016\H, -1.3285252982,2.2299952848,0.3917504717\B,-0.7519611259,-1.2253857454, 0.1005347538\H,-1.3285693651,-2.2299958522,0.3917509824\N,-1.426060802 1,0.0000004651,-0.2372302097\H,-2.4333352264,0.0000100843,-0.294740699 6\N,0.6583097042,1.1762845532,0.1443377464\H,1.2504980774,1.8326042792 ,0.6302747403\N,1.3651443151,-0.00002896,-0.2622511861\H,1.3178213888, -0.0000250371,-1.281959607\N,0.6582866328,-1.176325994,0.1443361454\H, 1.2504645913,-1.8326401038,0.6302934608\\Version=EM64L-G09RevC.01\Stat e=1-A\HF=-272.4180428\RMSD=8.066e-09\RMSF=9.175e-07\Dipole=0.06723,0.0 000093,0.0061274\Quadrupole=0.7466857,-0.6278338,-0.1188519,0.0000166, 0.6717696,-0.000042\PG=C01 [X(B2H6N4)]\\@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 5 minutes 28.4 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:33:40 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 ----------- C6H5BH freq ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.7519358919,1.225374026,0.1005354016 H,0,-1.3285252982,2.2299952848,0.3917504717 B,0,-0.7519611259,-1.2253857454,0.1005347538 H,0,-1.3285693651,-2.2299958522,0.3917509824 N,0,-1.4260608021,0.0000004651,-0.2372302097 H,0,-2.4333352264,0.0000100843,-0.2947406996 N,0,0.6583097042,1.1762845532,0.1443377464 H,0,1.2504980774,1.8326042792,0.6302747403 N,0,1.3651443151,-0.00002896,-0.2622511861 H,0,1.3178213888,-0.0000250371,-1.281959607 N,0,0.6582866328,-1.176325994,0.1443361454 H,0,1.2504645913,-1.8326401038,0.6302934608 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4388 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4118 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.1944 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4388 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.4118 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0089 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0088 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4313 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0208 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4313 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0088 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 123.1903 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2592 calculate D2E/DX2 analytically ! ! A3 A(5,1,7) 116.4683 calculate D2E/DX2 analytically ! ! A4 A(4,3,5) 123.1903 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 120.2591 calculate D2E/DX2 analytically ! ! A6 A(5,3,11) 116.4683 calculate D2E/DX2 analytically ! ! A7 A(1,5,3) 116.7906 calculate D2E/DX2 analytically ! ! A8 A(1,5,6) 118.7607 calculate D2E/DX2 analytically ! ! A9 A(3,5,6) 118.7607 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 125.3617 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 120.8682 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 112.4358 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 105.1214 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 110.5388 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 105.1217 calculate D2E/DX2 analytically ! ! A16 A(3,11,9) 120.8682 calculate D2E/DX2 analytically ! ! A17 A(3,11,12) 125.362 calculate D2E/DX2 analytically ! ! A18 A(9,11,12) 112.4351 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) -148.741 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,6) 4.3844 calculate D2E/DX2 analytically ! ! D3 D(7,1,5,3) 27.9622 calculate D2E/DX2 analytically ! ! D4 D(7,1,5,6) -178.9125 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) 17.1879 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -177.0228 calculate D2E/DX2 analytically ! ! D7 D(5,1,7,8) -159.6181 calculate D2E/DX2 analytically ! ! D8 D(5,1,7,9) 6.1713 calculate D2E/DX2 analytically ! ! D9 D(4,3,5,1) 148.741 calculate D2E/DX2 analytically ! ! D10 D(4,3,5,6) -4.3844 calculate D2E/DX2 analytically ! ! D11 D(11,3,5,1) -27.9622 calculate D2E/DX2 analytically ! ! D12 D(11,3,5,6) 178.9124 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,9) 177.0228 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) -17.1898 calculate D2E/DX2 analytically ! ! D15 D(5,3,11,9) -6.1712 calculate D2E/DX2 analytically ! ! D16 D(5,3,11,12) 159.6162 calculate D2E/DX2 analytically ! ! D17 D(1,7,9,10) 75.2377 calculate D2E/DX2 analytically ! ! D18 D(1,7,9,11) -37.705 calculate D2E/DX2 analytically ! ! D19 D(8,7,9,10) -117.2713 calculate D2E/DX2 analytically ! ! D20 D(8,7,9,11) 129.786 calculate D2E/DX2 analytically ! ! D21 D(7,9,11,3) 37.705 calculate D2E/DX2 analytically ! ! D22 D(7,9,11,12) -129.7844 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,3) -75.2376 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,12) 117.273 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 5 0 -0.751936 1.225374 0.100535 2 1 0 -1.328525 2.229995 0.391750 3 5 0 -0.751961 -1.225386 0.100535 4 1 0 -1.328569 -2.229996 0.391751 5 7 0 -1.426061 0.000000 -0.237230 6 1 0 -2.433335 0.000010 -0.294741 7 7 0 0.658310 1.176285 0.144338 8 1 0 1.250498 1.832604 0.630275 9 7 0 1.365144 -0.000029 -0.262251 10 1 0 1.317821 -0.000025 -1.281960 11 7 0 0.658287 -1.176326 0.144336 12 1 0 1.250465 -1.832640 0.630293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.194372 0.000000 3 B 2.450760 3.515237 0.000000 4 H 3.515237 4.459991 1.194372 0.000000 5 N 1.438774 2.319053 1.438773 2.319053 0.000000 6 H 2.117750 2.581610 2.117748 2.581609 1.008915 7 N 1.411779 2.262528 2.785463 3.951158 2.423600 8 H 2.158493 2.620339 3.693477 4.818008 3.357822 9 N 2.472904 3.557609 2.472903 3.557607 2.791317 10 H 2.774309 3.844144 2.774311 3.844146 2.936043 11 N 2.785464 3.951159 1.411780 2.262528 2.423601 12 H 3.693467 4.817997 2.158497 2.620345 3.357820 6 7 8 9 10 6 H 0.000000 7 N 3.336867 0.000000 8 H 4.217189 1.008750 0.000000 9 N 3.798618 1.431308 2.041639 0.000000 10 H 3.878889 1.962902 2.649472 1.020806 0.000000 11 N 3.336867 2.352611 3.104917 1.431306 1.962903 12 H 4.217188 3.104904 3.665244 2.041629 2.649477 11 12 11 N 0.000000 12 H 1.008750 0.000000 Stoichiometry B2H6N4 Framework group C1[X(B2H6N4)] 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 5 0 -0.751919 -1.225379 -0.100602 2 1 0 -1.328519 -2.229994 -0.391817 3 5 0 -0.751916 1.225381 -0.100601 4 1 0 -1.328513 2.229997 -0.391818 5 7 0 -1.426030 0.000002 0.237164 6 1 0 -2.433304 0.000004 0.294674 7 7 0 0.658328 -1.176306 -0.144404 8 1 0 1.250509 -1.832632 -0.630341 9 7 0 1.365175 0.000000 0.262185 10 1 0 1.317853 -0.000004 1.281893 11 7 0 0.658331 1.176305 -0.144403 12 1 0 1.250517 1.832612 -0.630360 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3754241 5.1049937 2.7738365 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 22 alpha electrons 22 beta electrons nuclear repulsion energy 221.7091906791 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) (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) 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=27634910. SCF Done: E(RB3LYP) = -272.418042830 A.U. after 1 cycles Convg = 0.4009D-08 -V/T = 2.0094 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 120 NOA= 22 NOB= 22 NVA= 98 NVB= 98 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=27182135. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 5.53D-15 2.56D-09 XBig12= 4.12D+01 3.08D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.53D-15 2.56D-09 XBig12= 4.21D+00 4.66D-01. 36 vectors produced by pass 2 Test12= 5.53D-15 2.56D-09 XBig12= 5.77D-02 4.40D-02. 36 vectors produced by pass 3 Test12= 5.53D-15 2.56D-09 XBig12= 1.15D-04 1.85D-03. 36 vectors produced by pass 4 Test12= 5.53D-15 2.56D-09 XBig12= 1.38D-07 6.71D-05. 26 vectors produced by pass 5 Test12= 5.53D-15 2.56D-09 XBig12= 1.55D-10 2.45D-06. 3 vectors produced by pass 6 Test12= 5.53D-15 2.56D-09 XBig12= 1.19D-13 5.28D-08. Inverted reduced A of dimension 209 with in-core refinement. Isotropic polarizability for W= 0.000000 47.14 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.38108 -14.34254 -14.34254 -14.30891 -6.74230 Alpha occ. eigenvalues -- -6.74230 -0.99923 -0.85138 -0.84649 -0.71247 Alpha occ. eigenvalues -- -0.55876 -0.53266 -0.50448 -0.48416 -0.43828 Alpha occ. eigenvalues -- -0.43576 -0.38707 -0.33007 -0.32094 -0.26983 Alpha occ. eigenvalues -- -0.26677 -0.22635 Alpha virt. eigenvalues -- 0.03487 0.06966 0.09577 0.09877 0.12008 Alpha virt. eigenvalues -- 0.12706 0.17474 0.18027 0.18935 0.25250 Alpha virt. eigenvalues -- 0.27424 0.28078 0.33733 0.35229 0.43320 Alpha virt. eigenvalues -- 0.43999 0.48985 0.50656 0.56305 0.60677 Alpha virt. eigenvalues -- 0.62238 0.63171 0.64458 0.72453 0.73959 Alpha virt. eigenvalues -- 0.77157 0.79655 0.81116 0.84724 0.86233 Alpha virt. eigenvalues -- 0.86455 0.88050 0.88836 0.90647 0.95584 Alpha virt. eigenvalues -- 0.97032 1.00942 1.06889 1.08430 1.13283 Alpha virt. eigenvalues -- 1.16145 1.21998 1.25024 1.27067 1.28781 Alpha virt. eigenvalues -- 1.30769 1.35713 1.37840 1.56173 1.65614 Alpha virt. eigenvalues -- 1.68928 1.71498 1.73669 1.78497 1.85467 Alpha virt. eigenvalues -- 1.88367 1.93339 1.94324 1.98560 1.99456 Alpha virt. eigenvalues -- 2.01828 2.06851 2.14768 2.22557 2.25199 Alpha virt. eigenvalues -- 2.30632 2.32252 2.33868 2.36192 2.38110 Alpha virt. eigenvalues -- 2.40140 2.43531 2.45146 2.52513 2.54152 Alpha virt. eigenvalues -- 2.57742 2.60832 2.64436 2.65296 2.70926 Alpha virt. eigenvalues -- 2.74549 2.85028 2.87767 2.92640 3.00467 Alpha virt. eigenvalues -- 3.09224 3.15722 3.18976 3.35675 3.36681 Alpha virt. eigenvalues -- 3.44336 3.51016 3.62702 3.84997 3.99043 Alpha virt. eigenvalues -- 4.10762 4.18319 4.35977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.496347 0.387320 -0.007426 0.003719 0.445779 -0.030317 2 H 0.387320 0.762799 0.003719 -0.000058 -0.033768 -0.003435 3 B -0.007426 0.003719 3.496347 0.387320 0.445780 -0.030317 4 H 0.003719 -0.000058 0.387320 0.762800 -0.033768 -0.003435 5 N 0.445779 -0.033768 0.445780 -0.033768 6.386163 0.358967 6 H -0.030317 -0.003435 -0.030317 -0.003435 0.358967 0.456024 7 N 0.455727 -0.035938 -0.006986 -0.000131 -0.030136 0.002412 8 H -0.039182 0.000983 0.000962 0.000023 0.001405 -0.000095 9 N -0.037235 0.002958 -0.037235 0.002958 -0.010926 -0.000036 10 H 0.002676 0.000081 0.002676 0.000081 0.002561 0.000002 11 N -0.006986 -0.000131 0.455726 -0.035938 -0.030136 0.002412 12 H 0.000962 0.000023 -0.039182 0.000983 0.001405 -0.000095 7 8 9 10 11 12 1 B 0.455727 -0.039182 -0.037235 0.002676 -0.006986 0.000962 2 H -0.035938 0.000983 0.002958 0.000081 -0.000131 0.000023 3 B -0.006986 0.000962 -0.037235 0.002676 0.455726 -0.039182 4 H -0.000131 0.000023 0.002958 0.000081 -0.035938 0.000983 5 N -0.030136 0.001405 -0.010926 0.002561 -0.030136 0.001405 6 H 0.002412 -0.000095 -0.000036 0.000002 0.002412 -0.000095 7 N 6.554892 0.353420 0.226298 -0.074320 -0.074994 0.004102 8 H 0.353420 0.453171 -0.040020 0.005338 0.004102 -0.000033 9 N 0.226298 -0.040020 6.619551 0.365117 0.226300 -0.040021 10 H -0.074320 0.005338 0.365117 0.490930 -0.074319 0.005338 11 N -0.074994 0.004102 0.226300 -0.074319 6.554890 0.353420 12 H 0.004102 -0.000033 -0.040021 0.005338 0.353420 0.453171 Mulliken atomic charges: 1 1 B 0.328615 2 H -0.084555 3 B 0.328616 4 H -0.084555 5 N -0.503325 6 H 0.247912 7 N -0.374347 8 H 0.259925 9 N -0.277708 10 H 0.273841 11 N -0.374346 12 H 0.259926 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.244061 3 B 0.244061 5 N -0.255413 7 N -0.114422 9 N -0.003867 11 N -0.114421 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 B 0.787747 2 H -0.192122 3 B 0.787749 4 H -0.192122 5 N -0.842596 6 H 0.191374 7 N -0.511439 8 H 0.174774 9 N 0.034911 10 H 0.098386 11 N -0.511438 12 H 0.174775 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.595626 2 H 0.000000 3 B 0.595627 4 H 0.000000 5 N -0.651222 6 H 0.000000 7 N -0.336665 8 H 0.000000 9 N 0.133297 10 H 0.000000 11 N -0.336664 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 463.7739 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1709 Y= 0.0000 Z= -0.0156 Tot= 0.1716 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2627 YY= -35.1115 ZZ= -34.4269 XY= 0.0000 XZ= -0.9036 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0043 YY= -0.8445 ZZ= -0.1599 XY= 0.0000 XZ= -0.9036 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6915 YYY= -0.0004 ZZZ= 3.3117 XYY= 14.1255 XXY= 0.0000 XXZ= 1.3030 XZZ= 6.8010 YZZ= 0.0001 YYZ= -4.0783 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -259.0720 YYYY= -300.1252 ZZZZ= -48.1974 XXXY= -0.0001 XXXZ= -9.0524 YYYX= -0.0004 YYYZ= 0.0000 ZZZX= 1.7695 ZZZY= -0.0001 XXYY= -90.8369 XXZZ= -52.1879 YYZZ= -56.3891 XXYZ= -0.0001 YYXZ= -10.9558 ZZXY= 0.0001 N-N= 2.217091906791D+02 E-N=-1.077903759131D+03 KE= 2.698790804041D+02 Exact polarizability: 53.524 0.000 56.541 0.253 0.000 31.354 Approx polarizability: 76.984 0.000 74.968 -0.502 0.000 45.577 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 --- -4.5494 -3.2512 0.0005 0.0007 0.0009 3.3543 Low frequencies --- 237.8920 321.4218 363.2847 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 -- 237.8919 321.4218 363.2847 Red. masses -- 3.2404 3.4261 1.9968 Frc consts -- 0.1080 0.2085 0.1553 IR Inten -- 2.6267 5.7413 38.5616 Atom AN X Y Z X Y Z X Y Z 1 5 0.02 0.01 -0.09 0.02 0.06 -0.20 0.02 -0.08 0.11 2 1 -0.05 0.10 -0.24 0.04 0.16 -0.59 0.00 -0.18 0.49 3 5 0.02 -0.01 -0.09 -0.02 0.06 0.20 0.02 0.08 0.11 4 1 -0.05 -0.10 -0.24 -0.04 0.16 0.59 0.00 0.18 0.49 5 7 0.12 0.00 0.21 0.00 0.00 0.00 0.04 0.00 -0.14 6 1 0.12 0.00 0.29 0.00 -0.01 0.00 0.05 0.00 0.10 7 7 0.02 0.02 -0.13 0.04 -0.08 0.23 0.00 0.02 -0.10 8 1 0.11 0.14 -0.16 0.01 0.01 0.05 0.13 -0.15 0.30 9 7 -0.16 0.00 0.21 0.00 0.03 0.00 -0.07 0.00 0.05 10 1 -0.66 0.00 0.19 0.00 0.20 0.00 -0.31 0.00 0.04 11 7 0.02 -0.02 -0.13 -0.04 -0.08 -0.23 0.00 -0.02 -0.10 12 1 0.11 -0.14 -0.16 -0.01 0.01 -0.05 0.13 0.15 0.30 4 5 6 A A A Frequencies -- 467.1333 488.2346 567.7123 Red. masses -- 1.1560 2.2711 2.0433 Frc consts -- 0.1486 0.3190 0.3880 IR Inten -- 53.8328 50.4975 24.4046 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.02 0.05 0.00 0.09 -0.02 -0.01 -0.06 -0.07 2 1 0.00 0.02 0.05 0.10 0.06 -0.11 -0.12 0.02 -0.12 3 5 -0.01 0.02 -0.05 0.00 -0.09 -0.02 -0.01 0.06 -0.07 4 1 0.00 0.02 -0.05 0.10 -0.06 -0.11 -0.12 -0.02 -0.12 5 7 0.00 0.01 0.00 -0.12 0.00 0.09 0.15 0.00 0.08 6 1 0.00 -0.01 0.00 -0.14 0.00 -0.22 0.14 0.00 -0.10 7 7 0.03 -0.03 0.03 -0.01 0.13 -0.07 -0.04 -0.10 0.04 8 1 -0.12 0.30 -0.62 0.07 -0.25 0.57 0.11 -0.32 0.54 9 7 0.00 -0.02 0.00 0.12 0.00 0.03 -0.06 0.00 -0.09 10 1 0.00 -0.04 0.00 0.04 0.00 0.04 0.07 0.00 -0.08 11 7 -0.03 -0.03 -0.03 -0.01 -0.13 -0.07 -0.04 0.10 0.04 12 1 0.12 0.30 0.62 0.07 0.25 0.57 0.11 0.32 0.54 7 8 9 A A A Frequencies -- 591.0486 692.7699 832.0787 Red. masses -- 4.9196 1.2044 3.5473 Frc consts -- 1.0126 0.3406 1.4470 IR Inten -- 5.7568 67.2111 25.2250 Atom AN X Y Z X Y Z X Y Z 1 5 0.20 0.19 0.03 0.02 -0.01 0.07 0.06 -0.02 0.04 2 1 0.02 0.25 0.21 -0.03 0.06 -0.05 0.27 -0.05 -0.24 3 5 -0.20 0.19 -0.03 0.02 0.01 0.07 0.06 0.02 0.04 4 1 -0.02 0.25 -0.21 -0.03 -0.06 -0.05 0.27 0.05 -0.24 5 7 0.00 0.17 0.00 0.00 0.00 0.04 0.15 0.00 -0.05 6 1 0.00 -0.18 0.00 -0.06 0.00 -0.97 0.16 0.00 -0.01 7 7 0.19 -0.16 -0.09 0.01 -0.02 -0.03 -0.06 0.22 0.05 8 1 0.24 -0.32 0.18 0.01 0.02 -0.09 -0.07 0.21 0.04 9 7 0.00 -0.10 0.00 -0.05 0.00 -0.01 -0.23 0.00 -0.07 10 1 0.00 -0.19 0.00 -0.07 0.00 -0.01 0.64 0.00 -0.03 11 7 -0.19 -0.16 0.09 0.01 0.02 -0.03 -0.06 -0.22 0.05 12 1 -0.24 -0.32 -0.18 0.01 -0.02 -0.09 -0.07 -0.21 0.04 10 11 12 A A A Frequencies -- 876.1854 902.7213 908.9601 Red. masses -- 1.5715 2.4600 2.0438 Frc consts -- 0.7108 1.1811 0.9949 IR Inten -- 13.1732 29.9704 53.9900 Atom AN X Y Z X Y Z X Y Z 1 5 0.05 0.00 0.13 -0.08 0.01 -0.07 0.05 0.12 -0.12 2 1 0.23 0.12 -0.62 -0.37 0.04 0.40 0.11 -0.13 0.64 3 5 -0.05 0.00 -0.13 -0.08 -0.01 -0.07 0.05 -0.12 -0.12 4 1 -0.23 0.12 0.62 -0.37 -0.04 0.40 0.11 0.13 0.64 5 7 0.00 0.00 0.00 0.19 0.00 -0.01 -0.05 0.00 0.07 6 1 0.00 -0.02 0.00 0.17 0.00 -0.36 -0.06 0.00 -0.13 7 7 -0.02 0.04 -0.01 -0.08 0.08 0.01 0.04 0.00 0.04 8 1 -0.11 -0.07 0.03 -0.16 0.11 -0.12 0.05 0.03 0.00 9 7 0.00 -0.09 0.00 0.16 0.00 0.07 -0.13 0.00 -0.05 10 1 0.00 -0.05 0.00 0.05 0.00 0.08 0.06 0.00 -0.04 11 7 0.02 0.04 0.01 -0.08 -0.08 0.01 0.04 0.00 0.04 12 1 0.11 -0.07 -0.03 -0.16 -0.11 -0.12 0.05 -0.03 0.00 13 14 15 A A A Frequencies -- 936.8768 953.1770 1042.4223 Red. masses -- 2.0945 2.0877 1.4386 Frc consts -- 1.0832 1.1175 0.9210 IR Inten -- 2.4412 24.7621 30.9462 Atom AN X Y Z X Y Z X Y Z 1 5 0.06 0.09 -0.07 0.04 0.19 0.08 0.05 0.07 0.02 2 1 0.46 -0.25 0.32 -0.40 0.50 -0.06 0.42 -0.12 -0.04 3 5 -0.06 0.09 0.07 0.04 -0.19 0.08 0.05 -0.07 0.02 4 1 -0.46 -0.25 -0.32 -0.40 -0.50 -0.06 0.42 0.12 -0.04 5 7 0.00 -0.05 0.00 0.05 0.00 -0.10 0.06 0.00 -0.02 6 1 0.00 -0.21 0.00 0.08 0.00 0.17 0.07 0.00 -0.03 7 7 -0.05 0.08 0.05 0.01 -0.02 -0.01 -0.08 -0.02 0.02 8 1 -0.22 -0.04 0.00 -0.03 -0.10 0.07 -0.29 -0.15 -0.06 9 7 0.00 -0.19 0.00 -0.06 0.00 -0.02 0.04 0.00 -0.03 10 1 0.00 -0.07 0.00 -0.04 0.00 -0.02 -0.59 0.00 -0.05 11 7 0.05 0.08 -0.05 0.01 0.02 -0.01 -0.08 0.02 0.02 12 1 0.22 -0.04 0.00 -0.03 0.10 0.07 -0.29 0.15 -0.06 16 17 18 A A A Frequencies -- 1047.1083 1136.5359 1210.3230 Red. masses -- 1.2529 2.9015 1.7470 Frc consts -- 0.8094 2.2082 1.5078 IR Inten -- 0.4262 6.3329 39.8293 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 -0.04 -0.02 -0.04 -0.07 -0.02 0.00 -0.05 -0.01 2 1 0.40 -0.29 -0.03 -0.39 0.12 0.02 -0.24 0.08 -0.02 3 5 0.02 -0.04 0.02 0.04 -0.07 0.02 0.00 0.05 -0.01 4 1 -0.40 -0.29 0.03 0.39 0.12 -0.02 -0.24 -0.08 -0.02 5 7 0.00 0.10 0.00 0.00 0.02 0.00 -0.03 0.00 0.01 6 1 0.00 0.69 0.00 0.00 0.48 0.00 -0.03 0.00 0.02 7 7 0.03 -0.03 -0.01 0.14 0.13 0.04 0.05 0.09 0.08 8 1 0.06 -0.01 -0.02 0.29 0.21 0.11 0.10 0.15 0.06 9 7 0.00 0.02 0.00 0.00 -0.25 0.00 0.01 0.00 -0.14 10 1 0.00 -0.02 0.00 0.00 0.11 0.00 -0.84 0.00 -0.17 11 7 -0.03 -0.03 0.01 -0.14 0.13 -0.04 0.05 -0.09 0.08 12 1 -0.06 -0.01 0.02 -0.29 0.21 -0.11 0.10 -0.15 0.06 19 20 21 A A A Frequencies -- 1302.2458 1365.3192 1400.2778 Red. masses -- 1.7768 2.6192 1.4037 Frc consts -- 1.7753 2.8766 1.6217 IR Inten -- 49.5648 179.5347 20.4787 Atom AN X Y Z X Y Z X Y Z 1 5 0.16 -0.08 -0.04 0.08 -0.14 -0.04 -0.09 0.08 0.03 2 1 -0.28 0.15 0.09 0.00 -0.11 -0.01 0.23 -0.07 -0.04 3 5 -0.16 -0.08 0.04 -0.08 -0.14 0.04 -0.09 -0.08 0.03 4 1 0.28 0.15 -0.09 0.00 -0.11 0.01 0.23 0.07 -0.04 5 7 0.00 0.03 0.00 0.00 0.27 0.00 0.05 0.00 -0.02 6 1 0.00 0.49 0.00 0.00 -0.74 0.00 0.06 0.00 -0.04 7 7 -0.03 0.03 0.02 -0.07 0.01 0.02 -0.02 -0.03 0.00 8 1 -0.40 -0.22 -0.09 0.24 0.29 0.03 0.51 0.39 0.09 9 7 0.00 0.03 0.00 0.00 -0.03 0.00 0.03 0.00 -0.03 10 1 0.00 -0.19 0.00 0.00 -0.07 0.00 -0.06 0.00 -0.02 11 7 0.03 0.03 -0.02 0.07 0.01 -0.02 -0.02 0.03 0.00 12 1 0.40 -0.22 0.09 -0.24 0.29 -0.03 0.51 -0.39 0.09 22 23 24 A A A Frequencies -- 1457.8134 1494.1916 1525.6425 Red. masses -- 1.6879 3.6234 1.0767 Frc consts -- 2.1135 4.7663 1.4766 IR Inten -- 38.2150 263.3854 0.0884 Atom AN X Y Z X Y Z X Y Z 1 5 -0.09 -0.04 -0.01 0.26 -0.06 -0.03 0.02 -0.01 -0.01 2 1 0.00 -0.12 -0.04 -0.20 0.19 0.10 -0.01 0.00 0.02 3 5 0.09 -0.04 0.01 0.26 0.06 -0.03 -0.02 -0.01 0.01 4 1 0.00 -0.12 0.04 -0.20 -0.19 0.10 0.01 0.00 -0.02 5 7 0.00 0.08 0.00 -0.10 0.00 0.02 0.00 0.01 0.00 6 1 0.00 -0.43 0.00 -0.09 0.00 0.06 0.00 0.02 0.00 7 7 0.11 0.04 0.00 -0.19 -0.03 -0.01 -0.02 -0.02 -0.03 8 1 -0.43 -0.41 -0.09 0.33 0.42 0.07 -0.07 -0.05 -0.06 9 7 0.00 0.02 0.00 0.07 0.00 0.01 0.00 -0.03 0.00 10 1 0.00 0.00 0.00 0.05 0.00 0.02 0.00 0.99 0.00 11 7 -0.11 0.04 0.00 -0.19 0.03 -0.01 0.02 -0.02 0.03 12 1 0.43 -0.41 0.09 0.33 -0.42 0.07 0.07 -0.05 0.06 25 26 27 A A A Frequencies -- 2646.6793 2653.6261 3432.5174 Red. masses -- 1.0995 1.1017 1.0751 Frc consts -- 4.5379 4.5710 7.4630 IR Inten -- 250.4380 77.3020 5.4185 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 -0.06 -0.02 -0.03 -0.06 -0.02 0.00 0.00 0.00 2 1 0.34 0.59 0.17 0.34 0.59 0.17 0.00 0.00 0.00 3 5 0.03 -0.06 0.02 -0.03 0.06 -0.02 0.00 0.00 0.00 4 1 -0.34 0.59 -0.17 0.34 -0.59 0.17 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -1.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.02 0.02 28 29 30 A A A Frequencies -- 3640.9258 3641.4156 3652.4801 Red. masses -- 1.0778 1.0800 1.0765 Frc consts -- 8.4179 8.4379 8.4610 IR Inten -- 4.9257 40.3608 27.2337 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.01 6 1 0.00 0.00 0.00 0.02 0.00 0.00 1.00 0.00 -0.06 7 7 -0.03 0.03 0.02 0.03 -0.03 -0.02 0.00 0.00 0.00 8 1 0.42 -0.45 -0.33 -0.42 0.45 0.33 0.01 -0.01 -0.01 9 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 11 7 0.03 0.03 -0.02 0.03 0.03 -0.02 0.00 0.00 0.00 12 1 -0.42 -0.45 0.34 -0.42 -0.45 0.33 0.01 0.01 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 7 and mass 14.00307 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 1 and mass 1.00783 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 84.07786 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 335.73932 353.52467 650.62998 X 0.99999 0.00000 0.00317 Y 0.00000 1.00000 0.00000 Z -0.00317 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25798 0.24500 0.13312 Rotational constants (GHZ): 5.37542 5.10499 2.77384 Zero-point vibrational energy 249953.8 (Joules/Mol) 59.74040 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 342.27 462.45 522.69 672.10 702.46 (Kelvin) 816.81 850.39 996.74 1197.17 1260.63 1298.81 1307.79 1347.96 1371.41 1499.81 1506.55 1635.22 1741.38 1873.64 1964.39 2014.68 2097.47 2149.81 2195.06 3807.98 3817.97 4938.62 5238.47 5239.18 5255.10 Zero-point correction= 0.095202 (Hartree/Particle) Thermal correction to Energy= 0.100689 Thermal correction to Enthalpy= 0.101633 Thermal correction to Gibbs Free Energy= 0.066855 Sum of electronic and zero-point Energies= -272.322840 Sum of electronic and thermal Energies= -272.317354 Sum of electronic and thermal Enthalpies= -272.316410 Sum of electronic and thermal Free Energies= -272.351188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.183 21.234 73.197 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.201 Rotational 0.889 2.981 25.849 Vibrational 61.406 15.272 8.147 Vibration 1 0.656 1.783 1.819 Vibration 2 0.707 1.633 1.303 Vibration 3 0.737 1.548 1.108 Vibration 4 0.824 1.323 0.746 Vibration 5 0.844 1.276 0.688 Vibration 6 0.924 1.101 0.509 Vibration 7 0.948 1.051 0.465 Q Log10(Q) Ln(Q) Total Bot 0.177420D-30 -30.750996 -70.806786 Total V=0 0.109388D+14 13.038971 30.023341 Vib (Bot) 0.588575D-43 -43.230198 -99.541211 Vib (Bot) 1 0.825032D+00 -0.083529 -0.192333 Vib (Bot) 2 0.584349D+00 -0.233328 -0.537257 Vib (Bot) 3 0.503430D+00 -0.298061 -0.686310 Vib (Bot) 4 0.361955D+00 -0.441346 -1.016237 Vib (Bot) 5 0.340126D+00 -0.468360 -1.078440 Vib (Bot) 6 0.271710D+00 -0.565895 -1.303020 Vib (Bot) 7 0.254958D+00 -0.593531 -1.366655 Vib (V=0) 0.362885D+01 0.559769 1.288916 Vib (V=0) 1 0.146472D+01 0.165754 0.381662 Vib (V=0) 2 0.126907D+01 0.103484 0.238282 Vib (V=0) 3 0.120954D+01 0.082619 0.190237 Vib (V=0) 4 0.111726D+01 0.048155 0.110880 Vib (V=0) 5 0.110472D+01 0.043252 0.099591 Vib (V=0) 6 0.106906D+01 0.029001 0.066777 Vib (V=0) 7 0.106125D+01 0.025819 0.059449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.303024D+08 7.481478 17.226739 Rotational 0.994774D+05 4.997724 11.507686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000700 -0.000000262 0.000000952 2 1 0.000000177 0.000000342 -0.000000416 3 5 0.000001010 -0.000000321 0.000001345 4 1 0.000000078 -0.000000300 -0.000000405 5 7 -0.000002500 0.000000107 -0.000001515 6 1 0.000000095 0.000000050 -0.000000017 7 7 0.000000290 -0.000000863 -0.000001295 8 1 -0.000000478 0.000000394 0.000000816 9 7 0.000001536 0.000001642 0.000000428 10 1 -0.000000559 -0.000000367 0.000000394 11 7 0.000001079 0.000001010 -0.000001010 12 1 -0.000001429 -0.000001432 0.000000724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002500 RMS 0.000000924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002087 RMS 0.000000575 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 --- 0.00483 0.00539 0.00824 0.01091 0.01366 Eigenvalues --- 0.01484 0.02740 0.03278 0.05431 0.08124 Eigenvalues --- 0.09823 0.09912 0.10090 0.10895 0.11541 Eigenvalues --- 0.16069 0.18543 0.22439 0.24711 0.24764 Eigenvalues --- 0.29312 0.31211 0.32176 0.36012 0.37555 Eigenvalues --- 0.42048 0.42654 0.47210 0.47256 0.47617 Angle between quadratic step and forces= 58.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001146 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 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R2 2.71889 0.00000 0.00000 0.00000 0.00000 2.71889 R3 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R4 2.25704 0.00000 0.00000 0.00000 0.00000 2.25704 R5 2.71889 0.00000 0.00000 0.00000 0.00000 2.71889 R6 2.66788 0.00000 0.00000 0.00000 0.00000 2.66788 R7 1.90657 0.00000 0.00000 0.00000 0.00000 1.90657 R8 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 R9 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R10 1.92904 0.00000 0.00000 0.00000 0.00000 1.92904 R11 2.70478 0.00000 0.00000 0.00000 0.00000 2.70478 R12 1.90626 0.00000 0.00000 0.00000 0.00000 1.90626 A1 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A2 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09891 A3 2.03275 0.00000 0.00000 0.00001 0.00001 2.03276 A4 2.15008 0.00000 0.00000 0.00000 0.00000 2.15008 A5 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09891 A6 2.03276 0.00000 0.00000 0.00001 0.00001 2.03276 A7 2.03838 0.00000 0.00000 -0.00001 -0.00001 2.03837 A8 2.07277 0.00000 0.00000 0.00000 0.00000 2.07277 A9 2.07276 0.00000 0.00000 0.00000 0.00000 2.07277 A10 2.18797 0.00000 0.00000 -0.00002 -0.00002 2.18796 A11 2.10955 0.00000 0.00000 0.00001 0.00001 2.10956 A12 1.96237 0.00000 0.00000 0.00000 0.00000 1.96238 A13 1.83472 0.00000 0.00000 0.00000 0.00000 1.83471 A14 1.92927 0.00000 0.00000 0.00000 0.00000 1.92926 A15 1.83472 0.00000 0.00000 -0.00001 -0.00001 1.83471 A16 2.10955 0.00000 0.00000 0.00001 0.00001 2.10956 A17 2.18798 0.00000 0.00000 -0.00002 -0.00002 2.18796 A18 1.96236 0.00000 0.00000 0.00001 0.00001 1.96238 D1 -2.59602 0.00000 0.00000 -0.00001 -0.00001 -2.59603 D2 0.07652 0.00000 0.00000 -0.00002 -0.00002 0.07650 D3 0.48803 0.00000 0.00000 0.00000 0.00000 0.48804 D4 -3.12261 0.00000 0.00000 -0.00001 -0.00001 -3.12262 D5 0.29999 0.00000 0.00000 0.00004 0.00004 0.30003 D6 -3.08963 0.00000 0.00000 -0.00001 -0.00001 -3.08964 D7 -2.78586 0.00000 0.00000 0.00003 0.00003 -2.78583 D8 0.10771 0.00000 0.00000 -0.00002 -0.00002 0.10769 D9 2.59602 0.00000 0.00000 0.00001 0.00001 2.59603 D10 -0.07652 0.00000 0.00000 0.00002 0.00002 -0.07650 D11 -0.48803 0.00000 0.00000 0.00000 0.00000 -0.48804 D12 3.12261 0.00000 0.00000 0.00001 0.00001 3.12262 D13 3.08963 0.00000 0.00000 0.00001 0.00001 3.08964 D14 -0.30002 0.00000 0.00000 -0.00001 -0.00001 -0.30003 D15 -0.10771 0.00000 0.00000 0.00002 0.00002 -0.10769 D16 2.78583 0.00000 0.00000 0.00000 0.00000 2.78583 D17 1.31315 0.00000 0.00000 0.00002 0.00002 1.31316 D18 -0.65808 0.00000 0.00000 0.00003 0.00003 -0.65805 D19 -2.04677 0.00000 0.00000 -0.00003 -0.00003 -2.04680 D20 2.26519 0.00000 0.00000 -0.00002 -0.00002 2.26517 D21 0.65808 0.00000 0.00000 -0.00003 -0.00003 0.65805 D22 -2.26517 0.00000 0.00000 -0.00001 -0.00001 -2.26517 D23 -1.31314 0.00000 0.00000 -0.00002 -0.00002 -1.31316 D24 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000031 0.000060 YES RMS Displacement 0.000011 0.000040 YES Predicted change in Energy=-1.105099D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4388 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1944 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4388 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4118 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0089 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0088 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4313 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0208 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4313 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0088 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1903 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.2592 -DE/DX = 0.0 ! ! A3 A(5,1,7) 116.4683 -DE/DX = 0.0 ! ! A4 A(4,3,5) 123.1903 -DE/DX = 0.0 ! ! A5 A(4,3,11) 120.2591 -DE/DX = 0.0 ! ! A6 A(5,3,11) 116.4683 -DE/DX = 0.0 ! ! A7 A(1,5,3) 116.7906 -DE/DX = 0.0 ! ! A8 A(1,5,6) 118.7607 -DE/DX = 0.0 ! ! A9 A(3,5,6) 118.7607 -DE/DX = 0.0 ! ! A10 A(1,7,8) 125.3617 -DE/DX = 0.0 ! ! A11 A(1,7,9) 120.8682 -DE/DX = 0.0 ! ! A12 A(8,7,9) 112.4358 -DE/DX = 0.0 ! ! A13 A(7,9,10) 105.1214 -DE/DX = 0.0 ! ! A14 A(7,9,11) 110.5388 -DE/DX = 0.0 ! ! A15 A(10,9,11) 105.1217 -DE/DX = 0.0 ! ! A16 A(3,11,9) 120.8682 -DE/DX = 0.0 ! ! A17 A(3,11,12) 125.362 -DE/DX = 0.0 ! ! A18 A(9,11,12) 112.4351 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -148.741 -DE/DX = 0.0 ! ! D2 D(2,1,5,6) 4.3844 -DE/DX = 0.0 ! ! D3 D(7,1,5,3) 27.9622 -DE/DX = 0.0 ! ! D4 D(7,1,5,6) -178.9125 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) 17.1879 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -177.0228 -DE/DX = 0.0 ! ! D7 D(5,1,7,8) -159.6181 -DE/DX = 0.0 ! ! D8 D(5,1,7,9) 6.1713 -DE/DX = 0.0 ! ! D9 D(4,3,5,1) 148.741 -DE/DX = 0.0 ! ! D10 D(4,3,5,6) -4.3844 -DE/DX = 0.0 ! ! D11 D(11,3,5,1) -27.9622 -DE/DX = 0.0 ! ! D12 D(11,3,5,6) 178.9124 -DE/DX = 0.0 ! ! D13 D(4,3,11,9) 177.0228 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) -17.1898 -DE/DX = 0.0 ! ! D15 D(5,3,11,9) -6.1712 -DE/DX = 0.0 ! ! D16 D(5,3,11,12) 159.6162 -DE/DX = 0.0 ! ! D17 D(1,7,9,10) 75.2377 -DE/DX = 0.0 ! ! D18 D(1,7,9,11) -37.705 -DE/DX = 0.0 ! ! D19 D(8,7,9,10) -117.2713 -DE/DX = 0.0 ! ! D20 D(8,7,9,11) 129.786 -DE/DX = 0.0 ! ! D21 D(7,9,11,3) 37.705 -DE/DX = 0.0 ! ! D22 D(7,9,11,12) -129.7844 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) -75.2376 -DE/DX = 0.0 ! ! 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PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 11 minutes 2.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 21 17:35:03 2013.