Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66044/Gau-32119.inp -scrdir=/home/scan-user-1/run/66044/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32120. 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 19-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2948123.cx1b/rwf ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g geom=connectivity integral=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=6,11=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=6,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Borazine FREQ ahl10 6-31G ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.81368 -1.15766 0.00012 H -1.39541 -1.98525 -0.00014 N 1.40948 -0.12588 0.00013 H 2.41707 -0.21579 -0.00014 N -0.59575 1.28351 -0.00007 H -1.02163 2.20108 0.00012 B -1.45113 0.12957 0.00009 H -2.63969 0.23559 -0.00053 B 0.83776 1.19188 0.00009 H 1.52398 2.16811 -0.00055 B 0.61331 -1.3214 -0.00006 H 1.11566 -2.40379 -0.00059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0116 estimate D2E/DX2 ! ! R2 R(1,7) 1.4364 estimate D2E/DX2 ! ! R3 R(1,11) 1.4364 estimate D2E/DX2 ! ! R4 R(3,4) 1.0116 estimate D2E/DX2 ! ! R5 R(3,9) 1.4364 estimate D2E/DX2 ! ! R6 R(3,11) 1.4364 estimate D2E/DX2 ! ! R7 R(5,6) 1.0116 estimate D2E/DX2 ! ! R8 R(5,7) 1.4364 estimate D2E/DX2 ! ! R9 R(5,9) 1.4364 estimate D2E/DX2 ! ! R10 R(7,8) 1.1933 estimate D2E/DX2 ! ! R11 R(9,10) 1.1933 estimate D2E/DX2 ! ! R12 R(11,12) 1.1933 estimate D2E/DX2 ! ! A1 A(2,1,7) 118.5508 estimate D2E/DX2 ! ! A2 A(2,1,11) 118.5586 estimate D2E/DX2 ! ! A3 A(7,1,11) 122.8907 estimate D2E/DX2 ! ! A4 A(4,3,9) 118.5532 estimate D2E/DX2 ! ! A5 A(4,3,11) 118.563 estimate D2E/DX2 ! ! A6 A(9,3,11) 122.8838 estimate D2E/DX2 ! ! A7 A(6,5,7) 118.5538 estimate D2E/DX2 ! ! A8 A(6,5,9) 118.5548 estimate D2E/DX2 ! ! A9 A(7,5,9) 122.8914 estimate D2E/DX2 ! ! A10 A(1,7,5) 117.1065 estimate D2E/DX2 ! ! A11 A(1,7,8) 121.4428 estimate D2E/DX2 ! ! A12 A(5,7,8) 121.4507 estimate D2E/DX2 ! ! A13 A(3,9,5) 117.1111 estimate D2E/DX2 ! ! A14 A(3,9,10) 121.4413 estimate D2E/DX2 ! ! A15 A(5,9,10) 121.4475 estimate D2E/DX2 ! ! A16 A(1,11,3) 117.1165 estimate D2E/DX2 ! ! A17 A(1,11,12) 121.4419 estimate D2E/DX2 ! ! A18 A(3,11,12) 121.4417 estimate D2E/DX2 ! ! D1 D(2,1,7,5) -179.9758 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -0.017 estimate D2E/DX2 ! ! D3 D(11,1,7,5) -0.0028 estimate D2E/DX2 ! ! D4 D(11,1,7,8) 179.956 estimate D2E/DX2 ! ! D5 D(2,1,11,3) 179.9914 estimate D2E/DX2 ! ! D6 D(2,1,11,12) 0.0044 estimate D2E/DX2 ! ! D7 D(7,1,11,3) 0.0183 estimate D2E/DX2 ! ! D8 D(7,1,11,12) -179.9686 estimate D2E/DX2 ! ! D9 D(4,3,9,5) 179.9758 estimate D2E/DX2 ! ! D10 D(4,3,9,10) 0.0166 estimate D2E/DX2 ! ! D11 D(11,3,9,5) 0.004 estimate D2E/DX2 ! ! D12 D(11,3,9,10) -179.9552 estimate D2E/DX2 ! ! D13 D(4,3,11,1) -179.9908 estimate D2E/DX2 ! ! D14 D(4,3,11,12) -0.0038 estimate D2E/DX2 ! ! D15 D(9,3,11,1) -0.019 estimate D2E/DX2 ! ! D16 D(9,3,11,12) 179.968 estimate D2E/DX2 ! ! D17 D(6,5,7,1) -179.9868 estimate D2E/DX2 ! ! D18 D(6,5,7,8) 0.0543 estimate D2E/DX2 ! ! D19 D(9,5,7,1) -0.0135 estimate D2E/DX2 ! ! D20 D(9,5,7,8) -179.9723 estimate D2E/DX2 ! ! D21 D(6,5,9,3) 179.9863 estimate D2E/DX2 ! ! D22 D(6,5,9,10) -0.0545 estimate D2E/DX2 ! ! D23 D(7,5,9,3) 0.0129 estimate D2E/DX2 ! ! D24 D(7,5,9,10) 179.9722 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 7 0 -0.813682 -1.157660 0.000120 2 1 0 -1.395412 -1.985251 -0.000143 3 7 0 1.409480 -0.125878 0.000127 4 1 0 2.417069 -0.215786 -0.000140 5 7 0 -0.595750 1.283505 -0.000067 6 1 0 -1.021632 2.201081 0.000115 7 5 0 -1.451130 0.129566 0.000093 8 1 0 -2.639687 0.235594 -0.000533 9 5 0 0.837755 1.191884 0.000087 10 1 0 1.523976 2.168112 -0.000546 11 5 0 0.613313 -1.321395 -0.000064 12 1 0 1.115659 -2.403790 -0.000594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011591 0.000000 3 N 2.450923 3.365217 0.000000 4 H 3.365246 4.203096 1.011592 0.000000 5 N 2.450874 3.365149 2.450981 3.365257 0.000000 6 H 3.365172 4.202986 3.365270 4.203083 1.011593 7 B 1.436416 2.115551 2.871993 3.883585 1.436402 8 H 2.296835 2.545658 4.065269 5.076862 2.296910 9 B 2.871864 3.883455 1.436442 2.115601 1.436430 10 H 4.065145 5.076736 2.296846 2.545699 2.296904 11 B 1.436358 2.115581 1.436364 2.115634 2.871818 12 H 2.296780 2.545713 2.296783 2.545787 4.065103 6 7 8 9 10 6 H 0.000000 7 B 2.115572 0.000000 8 H 2.545828 1.193277 0.000000 9 B 2.115608 2.523393 3.606535 0.000000 10 H 2.545822 3.606512 4.590285 1.193282 0.000000 11 B 3.883411 2.523334 3.606414 2.523281 3.606379 12 H 5.076697 3.606425 4.590095 3.606397 4.590099 11 12 11 B 0.000000 12 H 1.193286 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.814985 -1.156743 -0.000120 2 1 0 1.397647 -1.983678 0.000143 3 7 0 -1.409337 -0.127465 -0.000127 4 1 0 -2.416824 -0.218508 0.000140 5 7 0 0.594304 1.284175 0.000067 6 1 0 1.019153 2.202230 -0.000115 7 5 0 1.450983 0.131200 -0.000093 8 1 0 2.639420 0.238566 0.000533 9 5 0 -0.839097 1.190940 -0.000087 10 1 0 -1.526417 2.166394 0.000546 11 5 0 -0.611825 -1.322085 0.000064 12 1 0 -1.112951 -2.405045 0.000594 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2304157 5.2299914 2.6151018 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0647784919 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3632947. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.614512275 A.U. after 11 cycles Convg = 0.8228D-08 -V/T = 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31052 -14.31052 -14.31050 -6.75172 -6.75170 Alpha occ. eigenvalues -- -6.75168 -0.89106 -0.83748 -0.83748 -0.55574 Alpha occ. eigenvalues -- -0.52939 -0.52938 -0.43765 -0.43763 -0.43585 Alpha occ. eigenvalues -- -0.38993 -0.36137 -0.32256 -0.32253 -0.27585 Alpha occ. eigenvalues -- -0.27584 Alpha virt. eigenvalues -- 0.02371 0.02373 0.08828 0.11726 0.11726 Alpha virt. eigenvalues -- 0.12294 0.17161 0.19600 0.19601 0.24691 Alpha virt. eigenvalues -- 0.27199 0.27200 0.29282 0.34757 0.34758 Alpha virt. eigenvalues -- 0.42064 0.46642 0.46643 0.48538 0.48538 Alpha virt. eigenvalues -- 0.52245 0.58027 0.58029 0.65468 0.69875 Alpha virt. eigenvalues -- 0.79236 0.79237 0.81070 0.81072 0.88928 Alpha virt. eigenvalues -- 0.91245 0.94016 0.94016 0.94794 0.94796 Alpha virt. eigenvalues -- 1.00280 1.15580 1.15582 1.16849 1.19148 Alpha virt. eigenvalues -- 1.36364 1.36366 1.48374 1.58371 1.58377 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.807658 0.325774 -0.046707 0.002141 -0.046732 0.002142 2 H 0.325774 0.406767 0.002141 -0.000074 0.002142 -0.000074 3 N -0.046707 0.002141 6.807639 0.325776 -0.046712 0.002142 4 H 0.002141 -0.000074 0.325776 0.406758 0.002141 -0.000074 5 N -0.046732 0.002142 -0.046712 0.002141 6.807691 0.325769 6 H 0.002142 -0.000074 0.002142 -0.000074 0.325769 0.406774 7 B 0.394710 -0.019295 -0.000142 0.000246 0.394718 -0.019297 8 H -0.044936 -0.002075 0.000055 0.000001 -0.044927 -0.002075 9 B -0.000139 0.000246 0.394708 -0.019293 0.394708 -0.019293 10 H 0.000055 0.000001 -0.044939 -0.002075 -0.044931 -0.002075 11 B 0.394721 -0.019293 0.394725 -0.019292 -0.000134 0.000246 12 H -0.044942 -0.002076 -0.044941 -0.002076 0.000055 0.000001 7 8 9 10 11 12 1 N 0.394710 -0.044936 -0.000139 0.000055 0.394721 -0.044942 2 H -0.019295 -0.002075 0.000246 0.000001 -0.019293 -0.002076 3 N -0.000142 0.000055 0.394708 -0.044939 0.394725 -0.044941 4 H 0.000246 0.000001 -0.019293 -0.002075 -0.019292 -0.002076 5 N 0.394718 -0.044927 0.394708 -0.044931 -0.000134 0.000055 6 H -0.019297 -0.002075 -0.019293 -0.002075 0.000246 0.000001 7 B 3.357173 0.391261 0.001009 0.001619 0.001001 0.001621 8 H 0.391261 0.757047 0.001619 -0.000089 0.001620 -0.000089 9 B 0.001009 0.001619 3.357158 0.391261 0.001006 0.001621 10 H 0.001619 -0.000089 0.391261 0.757061 0.001620 -0.000089 11 B 0.001001 0.001620 0.001006 0.001620 3.357166 0.391274 12 H 0.001621 -0.000089 0.001621 -0.000089 0.391274 0.757084 Mulliken atomic charges: 1 1 N -0.743744 2 H 0.305815 3 N -0.743745 4 H 0.305820 5 N -0.743788 6 H 0.305814 7 B 0.495374 8 H -0.057413 9 B 0.495390 10 H -0.057420 11 B 0.495340 12 H -0.057443 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.437929 3 N -0.437925 5 N -0.437974 7 B 0.437961 9 B 0.437969 11 B 0.437897 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 479.4005 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0006 Z= -0.0005 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3073 YY= -33.3090 ZZ= -37.2538 XY= -0.0006 XZ= -0.0011 YZ= -0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3161 YY= 1.3144 ZZ= -2.6304 XY= -0.0006 XZ= -0.0011 YZ= -0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.1253 YYY= 3.9196 ZZZ= -0.0008 XYY= 14.1256 XXY= -3.9165 XXZ= 0.0004 XZZ= 0.0001 YZZ= 0.0000 YYZ= -0.0029 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.1221 YYYY= -305.1154 ZZZZ= -36.9702 XXXY= -0.0008 XXXZ= -0.0067 YYYX= -0.0014 YYYZ= -0.0043 ZZZX= -0.0005 ZZZY= -0.0012 XXYY= -101.7067 XXZZ= -62.4635 YYZZ= -62.4601 XXYZ= -0.0030 YYXZ= 0.0034 ZZXY= -0.0001 N-N= 1.970647784919D+02 E-N=-9.587574993841D+02 KE= 2.412277251380D+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 7 -0.000070796 -0.000025457 -0.000001527 2 1 0.000050680 0.000056944 0.000004419 3 7 0.000038670 0.000052507 -0.000002770 4 1 -0.000080288 -0.000000408 0.000004684 5 7 -0.000016606 0.000060281 0.000058551 6 1 0.000035205 -0.000067437 -0.000017720 7 5 0.000210562 -0.000031374 -0.000054542 8 1 -0.000016695 0.000008523 0.000026897 9 5 -0.000111604 -0.000178489 -0.000053518 10 1 0.000004205 0.000016950 0.000026754 11 5 -0.000050416 0.000124360 -0.000000854 12 1 0.000007080 -0.000016399 0.000009627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210562 RMS 0.000064904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119217 RMS 0.000041601 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 --- 0.01739 0.01739 0.01739 0.01739 0.01739 Eigenvalues --- 0.01740 0.01740 0.01740 0.01740 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25162 0.25162 Eigenvalues --- 0.25163 0.37022 0.37025 0.40079 0.40081 Eigenvalues --- 0.40085 0.40087 0.45707 0.45707 0.45707 RFO step: Lambda=-3.82431070D-07 EMin= 1.73909890D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030126 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91163 -0.00008 0.00000 -0.00017 -0.00017 1.91146 R2 2.71443 -0.00010 0.00000 -0.00025 -0.00025 2.71418 R3 2.71432 -0.00007 0.00000 -0.00018 -0.00018 2.71414 R4 1.91163 -0.00008 0.00000 -0.00017 -0.00017 1.91146 R5 2.71448 -0.00012 0.00000 -0.00030 -0.00030 2.71419 R6 2.71434 -0.00007 0.00000 -0.00018 -0.00018 2.71415 R7 1.91163 -0.00008 0.00000 -0.00017 -0.00017 1.91147 R8 2.71441 -0.00010 0.00000 -0.00025 -0.00025 2.71416 R9 2.71446 -0.00012 0.00000 -0.00030 -0.00030 2.71416 R10 2.25497 0.00002 0.00000 0.00007 0.00007 2.25504 R11 2.25498 0.00002 0.00000 0.00006 0.00006 2.25504 R12 2.25498 0.00002 0.00000 0.00007 0.00007 2.25505 A1 2.06910 0.00003 0.00000 0.00014 0.00014 2.06924 A2 2.06924 0.00001 0.00000 0.00004 0.00004 2.06928 A3 2.14485 -0.00004 0.00000 -0.00018 -0.00018 2.14467 A4 2.06914 0.00002 0.00000 0.00010 0.00010 2.06924 A5 2.06931 0.00000 0.00000 0.00000 0.00000 2.06932 A6 2.14473 -0.00002 0.00000 -0.00010 -0.00010 2.14463 A7 2.06915 0.00002 0.00000 0.00012 0.00012 2.06928 A8 2.06917 0.00002 0.00000 0.00008 0.00008 2.06925 A9 2.14486 -0.00004 0.00000 -0.00020 -0.00020 2.14466 A10 2.04389 0.00005 0.00000 0.00023 0.00023 2.04412 A11 2.11958 -0.00002 0.00000 -0.00006 -0.00006 2.11952 A12 2.11971 -0.00003 0.00000 -0.00016 -0.00016 2.11955 A13 2.04398 0.00004 0.00000 0.00018 0.00018 2.04415 A14 2.11955 -0.00001 0.00000 -0.00004 -0.00005 2.11951 A15 2.11966 -0.00003 0.00000 -0.00013 -0.00013 2.11953 A16 2.04407 0.00001 0.00000 0.00008 0.00008 2.04415 A17 2.11956 -0.00001 0.00000 -0.00005 -0.00005 2.11951 A18 2.11956 -0.00001 0.00000 -0.00003 -0.00003 2.11952 D1 -3.14117 -0.00001 0.00000 -0.00069 -0.00069 3.14133 D2 -0.00030 0.00001 0.00000 0.00051 0.00051 0.00021 D3 -0.00005 0.00000 0.00000 -0.00027 -0.00027 -0.00032 D4 3.14082 0.00002 0.00000 0.00092 0.00092 -3.14144 D5 3.14144 0.00001 0.00000 0.00030 0.00030 -3.14144 D6 0.00008 0.00000 0.00000 -0.00006 -0.00006 0.00002 D7 0.00032 0.00000 0.00000 -0.00011 -0.00011 0.00021 D8 -3.14105 -0.00001 0.00000 -0.00047 -0.00047 -3.14152 D9 3.14117 0.00001 0.00000 0.00068 0.00068 -3.14133 D10 0.00029 -0.00001 0.00000 -0.00050 -0.00050 -0.00021 D11 0.00007 0.00000 0.00000 0.00025 0.00025 0.00032 D12 -3.14081 -0.00002 0.00000 -0.00093 -0.00093 3.14144 D13 -3.14143 -0.00001 0.00000 -0.00031 -0.00031 3.14144 D14 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D15 -0.00033 0.00000 0.00000 0.00012 0.00012 -0.00021 D16 3.14103 0.00001 0.00000 0.00049 0.00049 3.14152 D17 -3.14136 0.00000 0.00000 0.00017 0.00017 -3.14119 D18 0.00095 -0.00002 0.00000 -0.00102 -0.00102 -0.00008 D19 -0.00024 0.00001 0.00000 0.00068 0.00068 0.00044 D20 -3.14111 -0.00001 0.00000 -0.00052 -0.00052 3.14156 D21 3.14135 0.00000 0.00000 -0.00016 -0.00016 3.14119 D22 -0.00095 0.00002 0.00000 0.00102 0.00102 0.00007 D23 0.00023 -0.00001 0.00000 -0.00067 -0.00067 -0.00044 D24 3.14111 0.00001 0.00000 0.00051 0.00051 -3.14156 Item Value Threshold Converged? Maximum Force 0.000119 0.000015 NO RMS Force 0.000042 0.000010 NO Maximum Displacement 0.000852 0.000060 NO RMS Displacement 0.000301 0.000040 NO Predicted change in Energy=-1.912225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813661 -1.157635 -0.000158 2 1 0 -1.395323 -1.985167 -0.000060 3 7 0 1.409385 -0.125850 -0.000159 4 1 0 2.416880 -0.215767 -0.000064 5 7 0 -0.595718 1.283472 -0.000098 6 1 0 -1.021546 2.200976 0.000165 7 5 0 -1.450896 0.129547 -0.000300 8 1 0 -2.639484 0.235648 -0.000089 9 5 0 0.837619 1.191723 -0.000300 10 1 0 1.523827 2.168002 -0.000095 11 5 0 0.613249 -1.321272 -0.000216 12 1 0 1.115627 -2.403694 -0.000170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011504 0.000000 3 N 2.450819 3.365033 0.000000 4 H 3.365043 4.202817 1.011500 0.000000 5 N 2.450817 3.365021 2.450842 3.365036 0.000000 6 H 3.365038 4.202796 3.365048 4.202788 1.011505 7 B 1.436282 2.115444 2.871661 3.883161 1.436270 8 H 2.296707 2.545575 4.064975 5.076474 2.296718 9 B 2.871621 3.883125 1.436285 2.115442 1.436270 10 H 4.064937 5.076440 2.296705 2.545564 2.296707 11 B 1.436262 2.115447 1.436268 2.115474 2.871636 12 H 2.296697 2.545592 2.296707 2.545640 4.064959 6 7 8 9 10 6 H 0.000000 7 B 2.115457 0.000000 8 H 2.545631 1.193314 0.000000 9 B 2.115440 2.522998 3.606151 0.000000 10 H 2.545587 3.606144 4.589897 1.193316 0.000000 11 B 3.883141 2.523009 3.606143 2.522992 3.606132 12 H 5.076465 3.606155 4.589878 3.606149 4.589883 11 12 11 B 0.000000 12 H 1.193323 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.337798 -1.374062 -0.000016 2 1 0 0.579291 -2.356315 -0.000113 3 7 0 -1.358895 0.394482 -0.000015 4 1 0 -2.330279 0.676518 -0.000110 5 7 0 1.021081 0.979579 -0.000076 6 1 0 1.750989 1.679849 -0.000339 7 5 0 1.398912 -0.406103 0.000127 8 1 0 2.544905 -0.738814 -0.000085 9 5 0 -0.347747 1.414529 0.000126 10 1 0 -0.632641 2.573337 -0.000079 11 5 0 -1.051144 -1.008428 0.000042 12 1 0 -1.912258 -1.834565 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2310629 5.2309816 2.6155111 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0798357547 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3632947. SCF Done: E(RB3LYP) = -242.614512235 A.U. after 10 cycles Convg = 0.1590D-08 -V/T = 2.0057 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 7 -0.000024245 -0.000016420 -0.000023458 2 1 0.000003839 0.000003511 -0.000004656 3 7 0.000014255 0.000013162 -0.000023326 4 1 -0.000003003 -0.000002763 -0.000004607 5 7 -0.000009333 0.000041185 -0.000029231 6 1 0.000001935 -0.000007101 -0.000009314 7 5 0.000037088 -0.000011328 0.000051163 8 1 -0.000007433 0.000002182 -0.000011894 9 5 -0.000013440 -0.000035936 0.000050394 10 1 0.000003463 0.000006472 -0.000011589 11 5 -0.000004912 0.000010350 0.000017196 12 1 0.000001785 -0.000003313 -0.000000678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051163 RMS 0.000019831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018320 RMS 0.000007813 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= 4.09D-08 DEPred=-1.91D-07 R=-2.14D-01 Trust test=-2.14D-01 RLast= 2.88D-03 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.01609 0.01739 0.01739 0.01739 0.01740 Eigenvalues --- 0.01740 0.01740 0.01740 0.02596 0.15878 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16009 Eigenvalues --- 0.19303 0.22000 0.22010 0.25050 0.25162 Eigenvalues --- 0.25165 0.36737 0.37032 0.38513 0.40080 Eigenvalues --- 0.40087 0.40250 0.45053 0.45707 0.45720 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.35680058D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88402 0.11598 Iteration 1 RMS(Cart)= 0.00014563 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91146 -0.00001 0.00002 -0.00006 -0.00004 1.91143 R2 2.71418 0.00000 0.00003 -0.00008 -0.00005 2.71413 R3 2.71414 0.00000 0.00002 -0.00005 -0.00003 2.71412 R4 1.91146 0.00000 0.00002 -0.00006 -0.00003 1.91142 R5 2.71419 -0.00001 0.00003 -0.00010 -0.00007 2.71412 R6 2.71415 0.00000 0.00002 -0.00004 -0.00002 2.71413 R7 1.91147 -0.00001 0.00002 -0.00006 -0.00004 1.91143 R8 2.71416 0.00000 0.00003 -0.00006 -0.00003 2.71413 R9 2.71416 0.00000 0.00004 -0.00009 -0.00006 2.71410 R10 2.25504 0.00001 -0.00001 0.00005 0.00004 2.25507 R11 2.25504 0.00001 -0.00001 0.00004 0.00004 2.25508 R12 2.25505 0.00000 -0.00001 0.00003 0.00003 2.25508 A1 2.06924 0.00001 -0.00002 0.00007 0.00006 2.06930 A2 2.06928 0.00000 0.00000 0.00003 0.00002 2.06930 A3 2.14467 -0.00001 0.00002 -0.00010 -0.00008 2.14459 A4 2.06924 0.00000 -0.00001 0.00005 0.00004 2.06928 A5 2.06932 0.00000 0.00000 0.00000 0.00000 2.06931 A6 2.14463 0.00000 0.00001 -0.00005 -0.00003 2.14460 A7 2.06928 0.00001 -0.00001 0.00006 0.00005 2.06933 A8 2.06925 0.00001 -0.00001 0.00007 0.00006 2.06931 A9 2.14466 -0.00002 0.00002 -0.00013 -0.00011 2.14455 A10 2.04412 0.00002 -0.00003 0.00014 0.00011 2.04423 A11 2.11952 -0.00001 0.00001 -0.00005 -0.00004 2.11947 A12 2.11955 -0.00001 0.00002 -0.00009 -0.00007 2.11948 A13 2.04415 0.00001 -0.00002 0.00010 0.00008 2.04423 A14 2.11951 0.00000 0.00001 -0.00003 -0.00002 2.11948 A15 2.11953 -0.00001 0.00002 -0.00007 -0.00006 2.11947 A16 2.04415 0.00000 -0.00001 0.00004 0.00003 2.04418 A17 2.11951 0.00000 0.00001 -0.00002 -0.00001 2.11950 A18 2.11952 0.00000 0.00000 -0.00002 -0.00002 2.11950 D1 3.14133 0.00001 0.00008 0.00029 0.00036 -3.14149 D2 0.00021 -0.00001 -0.00006 -0.00023 -0.00029 -0.00007 D3 -0.00032 0.00001 0.00003 0.00040 0.00043 0.00011 D4 -3.14144 -0.00001 -0.00011 -0.00011 -0.00022 3.14153 D5 -3.14144 -0.00001 -0.00004 -0.00022 -0.00025 3.14150 D6 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 D7 0.00021 -0.00001 0.00001 -0.00033 -0.00032 -0.00011 D8 -3.14152 0.00000 0.00005 -0.00012 -0.00006 -3.14158 D9 -3.14133 -0.00001 -0.00008 -0.00028 -0.00036 3.14150 D10 -0.00021 0.00001 0.00006 0.00022 0.00028 0.00007 D11 0.00032 -0.00001 -0.00003 -0.00040 -0.00043 -0.00011 D12 3.14144 0.00001 0.00011 0.00011 0.00021 -3.14153 D13 3.14144 0.00001 0.00004 0.00021 0.00025 -3.14150 D14 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 D15 -0.00021 0.00001 -0.00001 0.00033 0.00032 0.00011 D16 3.14152 0.00000 -0.00006 0.00012 0.00006 3.14158 D17 -3.14119 -0.00001 -0.00002 -0.00057 -0.00059 3.14140 D18 -0.00008 0.00000 0.00012 -0.00006 0.00006 -0.00002 D19 0.00044 -0.00001 -0.00008 -0.00048 -0.00055 -0.00011 D20 3.14156 0.00000 0.00006 0.00004 0.00010 -3.14153 D21 3.14119 0.00001 0.00002 0.00057 0.00059 -3.14140 D22 0.00007 0.00000 -0.00012 0.00007 -0.00005 0.00002 D23 -0.00044 0.00001 0.00008 0.00048 0.00055 0.00011 D24 -3.14156 0.00000 -0.00006 -0.00003 -0.00009 3.14153 Item Value Threshold Converged? Maximum Force 0.000018 0.000015 NO RMS Force 0.000008 0.000010 YES Maximum Displacement 0.000594 0.000060 NO RMS Displacement 0.000146 0.000040 NO Predicted change in Energy=-3.524097D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813668 -1.157652 -0.000137 2 1 0 -1.395316 -1.985169 -0.000213 3 7 0 1.409370 -0.125844 -0.000139 4 1 0 2.416846 -0.215770 -0.000216 5 7 0 -0.595719 1.283502 -0.000051 6 1 0 -1.021545 2.200982 -0.000150 7 5 0 -1.450822 0.129543 -0.000031 8 1 0 -2.639428 0.235660 -0.000109 9 5 0 0.837582 1.191680 -0.000034 10 1 0 1.523797 2.167978 -0.000113 11 5 0 0.613233 -1.321251 -0.000125 12 1 0 1.115632 -2.403678 -0.000226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011483 0.000000 3 N 2.450821 3.365019 0.000000 4 H 3.365021 4.202779 1.011481 0.000000 5 N 2.450864 3.365051 2.450844 3.365020 0.000000 6 H 3.365061 4.202804 3.365037 4.202764 1.011483 7 B 1.436257 2.115440 2.871571 3.883052 1.436253 8 H 2.296675 2.545564 4.064905 5.076386 2.296676 9 B 2.871583 3.883066 1.436250 2.115417 1.436239 10 H 4.064918 5.076401 2.296675 2.545543 2.296659 11 B 1.436249 2.115433 1.436256 2.115446 2.871638 12 H 2.296689 2.545587 2.296695 2.545604 4.064975 6 7 8 9 10 6 H 0.000000 7 B 2.115453 0.000000 8 H 2.545592 1.193334 0.000000 9 B 2.115430 2.522881 3.606047 0.000000 10 H 2.545556 3.606047 4.589803 1.193335 0.000000 11 B 3.883121 2.522920 3.606075 2.522926 3.606085 12 H 5.076458 3.606091 4.589835 3.606094 4.589841 11 12 11 B 0.000000 12 H 1.193337 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.933315 -1.063543 0.000035 2 1 0 -1.600467 -1.823811 0.000112 3 7 0 -0.454408 1.340032 0.000038 4 1 0 -0.779206 2.297946 0.000115 5 7 0 1.387737 -0.276490 -0.000051 6 1 0 2.379723 -0.474127 0.000048 7 5 0 0.467773 -1.379436 -0.000070 8 1 0 0.850989 -2.509565 0.000007 9 5 0 0.960753 1.094811 -0.000067 10 1 0 1.747856 1.991760 0.000011 11 5 0 -1.428547 0.284624 0.000023 12 1 0 -2.598879 0.517809 0.000124 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2312408 5.2310492 2.6155725 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0821231509 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3632947. SCF Done: E(RB3LYP) = -242.614510887 A.U. after 11 cycles Convg = 0.2106D-08 -V/T = 2.0057 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 7 0.000007092 -0.000006913 0.000010149 2 1 -0.000006318 -0.000007560 0.000002141 3 7 0.000001461 -0.000008729 0.000010212 4 1 0.000011672 -0.000002955 0.000002088 5 7 -0.000005089 0.000001543 0.000006353 6 1 -0.000005561 0.000007379 0.000005212 7 5 -0.000023764 0.000001513 -0.000017277 8 1 -0.000001019 -0.000000201 0.000004223 9 5 0.000012986 0.000019261 -0.000017172 10 1 0.000001162 0.000000099 0.000004180 11 5 0.000007761 -0.000004606 -0.000012520 12 1 -0.000000385 0.000001168 0.000002410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023764 RMS 0.000008818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000022785 RMS 0.000006497 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= 1.35D-06 DEPred=-3.52D-08 R=-3.82D+01 Trust test=-3.82D+01 RLast= 1.63D-03 DXMaxT set to 7.50D-02 ITU= -1 -1 0 Eigenvalues --- 0.01622 0.01739 0.01739 0.01739 0.01740 Eigenvalues --- 0.01740 0.01740 0.01764 0.03330 0.15717 Eigenvalues --- 0.16000 0.16000 0.16000 0.16008 0.16035 Eigenvalues --- 0.18877 0.22000 0.22113 0.25010 0.25162 Eigenvalues --- 0.25167 0.36972 0.37162 0.40046 0.40082 Eigenvalues --- 0.40149 0.42610 0.45574 0.45707 0.46141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.68039 0.27859 0.04101 Iteration 1 RMS(Cart)= 0.00004983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91143 0.00001 0.00002 0.00000 0.00002 1.91145 R2 2.71413 0.00002 0.00003 0.00001 0.00004 2.71417 R3 2.71412 0.00001 0.00002 0.00001 0.00003 2.71414 R4 1.91142 0.00001 0.00002 0.00001 0.00002 1.91145 R5 2.71412 0.00002 0.00003 0.00001 0.00004 2.71416 R6 2.71413 0.00001 0.00001 0.00000 0.00002 2.71415 R7 1.91143 0.00001 0.00002 0.00000 0.00002 1.91145 R8 2.71413 0.00002 0.00002 0.00002 0.00004 2.71416 R9 2.71410 0.00002 0.00003 0.00002 0.00005 2.71415 R10 2.25507 0.00000 -0.00002 0.00002 0.00000 2.25507 R11 2.25508 0.00000 -0.00001 0.00001 0.00000 2.25508 R12 2.25508 0.00000 -0.00001 0.00001 -0.00001 2.25507 A1 2.06930 0.00000 -0.00002 0.00001 -0.00001 2.06929 A2 2.06930 0.00000 -0.00001 0.00001 0.00000 2.06930 A3 2.14459 0.00000 0.00003 -0.00002 0.00001 2.14460 A4 2.06928 0.00000 -0.00002 0.00002 0.00001 2.06928 A5 2.06931 0.00000 0.00000 -0.00001 -0.00001 2.06930 A6 2.14460 0.00000 0.00001 -0.00001 0.00000 2.14460 A7 2.06933 0.00000 -0.00002 0.00001 -0.00001 2.06931 A8 2.06931 0.00000 -0.00002 0.00002 0.00000 2.06931 A9 2.14455 0.00000 0.00004 -0.00003 0.00002 2.14456 A10 2.04423 0.00000 -0.00004 0.00002 -0.00002 2.04421 A11 2.11947 0.00000 0.00002 -0.00001 0.00001 2.11948 A12 2.11948 0.00000 0.00003 -0.00002 0.00001 2.11949 A13 2.04423 0.00000 -0.00003 0.00002 -0.00001 2.04422 A14 2.11948 0.00000 0.00001 -0.00001 0.00000 2.11948 A15 2.11947 0.00000 0.00002 -0.00001 0.00002 2.11949 A16 2.04418 0.00000 -0.00001 0.00002 0.00001 2.04419 A17 2.11950 0.00000 0.00001 -0.00001 -0.00001 2.11950 A18 2.11950 0.00000 0.00001 -0.00001 0.00000 2.11950 D1 -3.14149 0.00000 -0.00009 -0.00002 -0.00010 3.14159 D2 -0.00007 0.00000 0.00007 -0.00001 0.00006 -0.00001 D3 0.00011 0.00000 -0.00013 0.00001 -0.00012 -0.00001 D4 3.14153 0.00000 0.00003 0.00002 0.00005 3.14158 D5 3.14150 0.00000 0.00007 0.00004 0.00011 -3.14158 D6 0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00002 D7 -0.00011 0.00000 0.00011 0.00002 0.00013 0.00002 D8 -3.14158 0.00000 0.00004 -0.00007 -0.00003 3.14158 D9 3.14150 0.00000 0.00009 0.00002 0.00010 -3.14159 D10 0.00007 0.00000 -0.00007 0.00000 -0.00007 0.00001 D11 -0.00011 0.00000 0.00013 -0.00001 0.00012 0.00001 D12 -3.14153 0.00000 -0.00003 -0.00002 -0.00005 -3.14158 D13 -3.14150 0.00000 -0.00007 -0.00005 -0.00011 3.14158 D14 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D15 0.00011 0.00000 -0.00011 -0.00002 -0.00013 -0.00002 D16 3.14158 0.00000 -0.00004 0.00007 0.00003 -3.14158 D17 3.14140 0.00001 0.00018 0.00000 0.00018 3.14158 D18 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 D19 -0.00011 0.00000 0.00015 -0.00004 0.00011 0.00000 D20 -3.14153 0.00000 -0.00001 -0.00005 -0.00006 -3.14159 D21 -3.14140 -0.00001 -0.00018 0.00000 -0.00018 -3.14158 D22 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00001 D23 0.00011 0.00000 -0.00015 0.00004 -0.00011 0.00000 D24 3.14153 0.00000 0.00001 0.00005 0.00006 3.14159 Item Value Threshold Converged? Maximum Force 0.000023 0.000015 NO RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000159 0.000060 NO RMS Displacement 0.000050 0.000040 NO Predicted change in Energy=-5.883338D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813673 -1.157661 -0.000148 2 1 0 -1.395327 -1.985187 -0.000156 3 7 0 1.409391 -0.125848 -0.000150 4 1 0 2.416878 -0.215788 -0.000160 5 7 0 -0.595729 1.283513 -0.000087 6 1 0 -1.021566 2.201000 -0.000065 7 5 0 -1.450853 0.129543 -0.000104 8 1 0 -2.639460 0.235657 -0.000089 9 5 0 0.837600 1.191701 -0.000107 10 1 0 1.523822 2.167994 -0.000093 11 5 0 0.613242 -1.321259 -0.000183 12 1 0 1.115636 -2.403684 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011495 0.000000 3 N 2.450847 3.365054 0.000000 4 H 3.365054 4.202819 1.011494 0.000000 5 N 2.450884 3.365079 2.450878 3.365072 0.000000 6 H 3.365089 4.202839 3.365081 4.202828 1.011494 7 B 1.436278 2.115459 2.871623 3.883118 1.436274 8 H 2.296701 2.545588 4.064957 5.076452 2.296702 9 B 2.871620 3.883115 1.436273 2.115454 1.436266 10 H 4.064956 5.076450 2.296694 2.545578 2.296694 11 B 1.436263 2.115456 1.436266 2.115460 2.871663 12 H 2.296695 2.545600 2.296700 2.545608 4.064996 6 7 8 9 10 6 H 0.000000 7 B 2.115471 0.000000 8 H 2.545614 1.193334 0.000000 9 B 2.115462 2.522934 3.606101 0.000000 10 H 2.545602 3.606102 4.589863 1.193335 0.000000 11 B 3.883156 2.522958 3.606114 2.522955 3.606112 12 H 5.076490 3.606121 4.589866 3.606120 4.589865 11 12 11 B 0.000000 12 H 1.193333 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.768176 -1.188335 0.000019 2 1 0 -1.317280 -2.037809 0.000027 3 7 0 -0.645056 1.259417 0.000021 4 1 0 -1.106148 2.159704 0.000030 5 7 0 1.413239 -0.071080 -0.000042 6 1 0 2.423456 -0.121888 -0.000064 7 5 0 0.664026 -1.296463 -0.000025 8 1 0 1.208015 -2.358594 -0.000041 9 5 0 0.790762 1.223286 -0.000022 10 1 0 1.438580 2.225474 -0.000036 11 5 0 -1.454798 0.073172 0.000053 12 1 0 -2.646625 0.133117 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2310831 5.2309488 2.6155080 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0797575474 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3632947. SCF Done: E(RB3LYP) = -242.614512368 A.U. after 9 cycles Convg = 0.3773D-08 -V/T = 2.0057 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 7 -0.000008986 0.000007440 -0.000000832 2 1 0.000000551 0.000000133 -0.000000193 3 7 0.000008350 0.000008403 -0.000000849 4 1 -0.000000153 -0.000000300 -0.000000206 5 7 -0.000000644 -0.000008274 -0.000000344 6 1 0.000000615 -0.000000093 0.000000294 7 5 -0.000001042 -0.000001898 -0.000000316 8 1 0.000000290 0.000000168 0.000000222 9 5 -0.000001643 -0.000001215 -0.000000239 10 1 -0.000000110 -0.000000196 0.000000197 11 5 0.000002499 -0.000004272 0.000003306 12 1 0.000000273 0.000000105 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008986 RMS 0.000003307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008334 RMS 0.000002267 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= -1.48D-06 DEPred=-5.88D-09 R= 2.52D+02 SS= 1.41D+00 RLast= 4.84D-04 DXNew= 1.2613D-01 1.4532D-03 Trust test= 2.52D+02 RLast= 4.84D-04 DXMaxT set to 7.50D-02 ITU= 1 -1 -1 0 Eigenvalues --- 0.01644 0.01725 0.01739 0.01739 0.01740 Eigenvalues --- 0.01740 0.01740 0.01829 0.03256 0.15726 Eigenvalues --- 0.15958 0.16000 0.16000 0.16002 0.16055 Eigenvalues --- 0.19390 0.21293 0.22044 0.25014 0.25162 Eigenvalues --- 0.25171 0.36353 0.37152 0.38817 0.40081 Eigenvalues --- 0.40152 0.44498 0.45662 0.45707 0.49755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.66814 0.20706 0.10606 0.01874 Iteration 1 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R2 2.71417 -0.00001 0.00000 -0.00001 -0.00001 2.71416 R3 2.71414 0.00001 0.00000 0.00002 0.00002 2.71416 R4 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R5 2.71416 0.00000 0.00000 0.00000 0.00000 2.71416 R6 2.71415 0.00001 0.00000 0.00001 0.00001 2.71416 R7 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R8 2.71416 0.00000 0.00000 0.00000 0.00000 2.71416 R9 2.71415 0.00000 0.00000 0.00001 0.00000 2.71415 R10 2.25507 0.00000 -0.00001 0.00001 0.00000 2.25507 R11 2.25508 0.00000 -0.00001 0.00001 0.00000 2.25508 R12 2.25507 0.00000 0.00000 0.00000 0.00000 2.25507 A1 2.06929 0.00000 -0.00001 0.00000 0.00000 2.06928 A2 2.06930 0.00000 0.00000 0.00000 0.00000 2.06930 A3 2.14460 0.00000 0.00001 -0.00001 0.00000 2.14460 A4 2.06928 0.00000 -0.00001 0.00002 0.00001 2.06930 A5 2.06930 0.00000 0.00000 0.00000 0.00000 2.06931 A6 2.14460 -0.00001 0.00001 -0.00002 -0.00001 2.14458 A7 2.06931 0.00000 0.00000 0.00000 0.00000 2.06931 A8 2.06931 0.00000 -0.00001 0.00000 -0.00001 2.06930 A9 2.14456 0.00001 0.00001 0.00000 0.00002 2.14458 A10 2.04421 0.00000 -0.00001 0.00000 -0.00001 2.04420 A11 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A12 2.11949 0.00000 0.00001 0.00000 0.00000 2.11950 A13 2.04422 0.00000 -0.00001 0.00001 0.00000 2.04422 A14 2.11948 0.00000 0.00000 -0.00001 0.00000 2.11948 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 A16 2.04419 0.00000 -0.00001 0.00001 0.00001 2.04419 A17 2.11950 0.00000 0.00000 -0.00001 0.00000 2.11949 A18 2.11950 0.00000 0.00000 -0.00001 0.00000 2.11950 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 D4 3.14158 0.00000 -0.00001 0.00002 0.00001 -3.14159 D5 -3.14158 0.00000 -0.00001 0.00000 -0.00001 -3.14159 D6 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 3.14158 0.00000 0.00003 -0.00001 0.00002 -3.14159 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 D12 -3.14158 0.00000 0.00001 -0.00002 -0.00001 3.14159 D13 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D14 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -3.14158 0.00000 -0.00003 0.00001 -0.00002 3.14159 D17 3.14158 0.00000 0.00001 0.00001 0.00002 -3.14159 D18 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 D19 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 D20 -3.14159 0.00000 0.00002 -0.00002 0.00000 -3.14159 D21 -3.14158 0.00000 -0.00001 -0.00001 -0.00002 3.14159 D22 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D23 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D24 3.14159 0.00000 -0.00002 0.00002 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000026 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-4.509606D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4363 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4363 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0115 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4363 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4363 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0115 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4363 -DE/DX = 0.0 ! ! R9 R(5,9) 1.4363 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1933 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1933 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.5613 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.5623 -DE/DX = 0.0 ! ! A3 A(7,1,11) 122.8764 -DE/DX = 0.0 ! ! A4 A(4,3,9) 118.5613 -DE/DX = 0.0 ! ! A5 A(4,3,11) 118.5624 -DE/DX = 0.0 ! ! A6 A(9,3,11) 122.8763 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.5629 -DE/DX = 0.0 ! ! A8 A(6,5,9) 118.5627 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.8744 -DE/DX = 0.0 ! ! A10 A(1,7,5) 117.1246 -DE/DX = 0.0 ! ! A11 A(1,7,8) 121.4375 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.4379 -DE/DX = 0.0 ! ! A13 A(3,9,5) 117.125 -DE/DX = 0.0 ! ! A14 A(3,9,10) 121.4372 -DE/DX = 0.0 ! ! A15 A(5,9,10) 121.4378 -DE/DX = 0.0 ! ! A16 A(1,11,3) 117.1233 -DE/DX = 0.0 ! ! A17 A(1,11,12) 121.4383 -DE/DX = 0.0 ! ! A18 A(3,11,12) 121.4384 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) 179.9997 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.0006 -DE/DX = 0.0 ! ! D3 D(11,1,7,5) -0.0004 -DE/DX = 0.0 ! ! D4 D(11,1,7,8) -180.0007 -DE/DX = 0.0 ! ! D5 D(2,1,11,3) -179.9991 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -0.001 -DE/DX = 0.0 ! ! D7 D(7,1,11,3) 0.001 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) -180.0009 -DE/DX = 0.0 ! ! D9 D(4,3,9,5) -179.9997 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) 0.0005 -DE/DX = 0.0 ! ! D11 D(11,3,9,5) 0.0005 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 180.0007 -DE/DX = 0.0 ! ! D13 D(4,3,11,1) 179.9991 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.001 -DE/DX = 0.0 ! ! D15 D(9,3,11,1) -0.001 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) 180.0008 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) -180.0006 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D19 D(9,5,7,1) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,5,7,8) -179.9999 -DE/DX = 0.0 ! ! D21 D(6,5,9,3) 180.0006 -DE/DX = 0.0 ! ! D22 D(6,5,9,10) 0.0003 -DE/DX = 0.0 ! ! D23 D(7,5,9,3) 0.0002 -DE/DX = 0.0 ! ! D24 D(7,5,9,10) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.813673 -1.157661 -0.000148 2 1 0 -1.395327 -1.985187 -0.000156 3 7 0 1.409391 -0.125848 -0.000150 4 1 0 2.416878 -0.215788 -0.000160 5 7 0 -0.595729 1.283513 -0.000087 6 1 0 -1.021566 2.201000 -0.000065 7 5 0 -1.450853 0.129543 -0.000104 8 1 0 -2.639460 0.235657 -0.000089 9 5 0 0.837600 1.191701 -0.000107 10 1 0 1.523822 2.167994 -0.000093 11 5 0 0.613242 -1.321259 -0.000183 12 1 0 1.115636 -2.403684 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011495 0.000000 3 N 2.450847 3.365054 0.000000 4 H 3.365054 4.202819 1.011494 0.000000 5 N 2.450884 3.365079 2.450878 3.365072 0.000000 6 H 3.365089 4.202839 3.365081 4.202828 1.011494 7 B 1.436278 2.115459 2.871623 3.883118 1.436274 8 H 2.296701 2.545588 4.064957 5.076452 2.296702 9 B 2.871620 3.883115 1.436273 2.115454 1.436266 10 H 4.064956 5.076450 2.296694 2.545578 2.296694 11 B 1.436263 2.115456 1.436266 2.115460 2.871663 12 H 2.296695 2.545600 2.296700 2.545608 4.064996 6 7 8 9 10 6 H 0.000000 7 B 2.115471 0.000000 8 H 2.545614 1.193334 0.000000 9 B 2.115462 2.522934 3.606101 0.000000 10 H 2.545602 3.606102 4.589863 1.193335 0.000000 11 B 3.883156 2.522958 3.606114 2.522955 3.606112 12 H 5.076490 3.606121 4.589866 3.606120 4.589865 11 12 11 B 0.000000 12 H 1.193333 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.768176 -1.188335 0.000019 2 1 0 -1.317280 -2.037809 0.000027 3 7 0 -0.645056 1.259417 0.000021 4 1 0 -1.106148 2.159704 0.000030 5 7 0 1.413239 -0.071080 -0.000042 6 1 0 2.423456 -0.121888 -0.000064 7 5 0 0.664026 -1.296463 -0.000025 8 1 0 1.208015 -2.358594 -0.000041 9 5 0 0.790762 1.223286 -0.000022 10 1 0 1.438580 2.225474 -0.000036 11 5 0 -1.454798 0.073172 0.000053 12 1 0 -2.646625 0.133117 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2310831 5.2309488 2.6155080 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31051 -14.31051 -14.31049 -6.75169 -6.75167 Alpha occ. eigenvalues -- -6.75166 -0.89112 -0.83754 -0.83754 -0.55582 Alpha occ. eigenvalues -- -0.52941 -0.52941 -0.43771 -0.43771 -0.43590 Alpha occ. eigenvalues -- -0.38989 -0.36142 -0.32252 -0.32251 -0.27588 Alpha occ. eigenvalues -- -0.27588 Alpha virt. eigenvalues -- 0.02374 0.02374 0.08829 0.11728 0.11728 Alpha virt. eigenvalues -- 0.12296 0.17161 0.19604 0.19604 0.24693 Alpha virt. eigenvalues -- 0.27204 0.27204 0.29279 0.34758 0.34758 Alpha virt. eigenvalues -- 0.42065 0.46647 0.46647 0.48537 0.48537 Alpha virt. eigenvalues -- 0.52250 0.58040 0.58040 0.65484 0.69890 Alpha virt. eigenvalues -- 0.79236 0.79236 0.81077 0.81078 0.88932 Alpha virt. eigenvalues -- 0.91253 0.94010 0.94010 0.94803 0.94803 Alpha virt. eigenvalues -- 1.00276 1.15580 1.15581 1.16870 1.19141 Alpha virt. eigenvalues -- 1.36368 1.36368 1.48383 1.58378 1.58379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.807473 0.325817 -0.046706 0.002141 -0.046698 0.002141 2 H 0.325817 0.406692 0.002141 -0.000074 0.002141 -0.000074 3 N -0.046706 0.002141 6.807462 0.325819 -0.046698 0.002141 4 H 0.002141 -0.000074 0.325819 0.406689 0.002141 -0.000074 5 N -0.046698 0.002141 -0.046698 0.002141 6.807473 0.325819 6 H 0.002141 -0.000074 0.002141 -0.000074 0.325819 0.406686 7 B 0.394732 -0.019291 -0.000139 0.000246 0.394737 -0.019290 8 H -0.044953 -0.002077 0.000055 0.000001 -0.044952 -0.002077 9 B -0.000139 0.000246 0.394735 -0.019291 0.394731 -0.019291 10 H 0.000055 0.000001 -0.044953 -0.002077 -0.044954 -0.002077 11 B 0.394735 -0.019292 0.394742 -0.019292 -0.000140 0.000246 12 H -0.044952 -0.002077 -0.044951 -0.002077 0.000055 0.000001 7 8 9 10 11 12 1 N 0.394732 -0.044953 -0.000139 0.000055 0.394735 -0.044952 2 H -0.019291 -0.002077 0.000246 0.000001 -0.019292 -0.002077 3 N -0.000139 0.000055 0.394735 -0.044953 0.394742 -0.044951 4 H 0.000246 0.000001 -0.019291 -0.002077 -0.019292 -0.002077 5 N 0.394737 -0.044952 0.394731 -0.044954 -0.000140 0.000055 6 H -0.019290 -0.002077 -0.019291 -0.002077 0.000246 0.000001 7 B 3.357220 0.391280 0.001004 0.001623 0.001004 0.001623 8 H 0.391280 0.757103 0.001623 -0.000089 0.001623 -0.000089 9 B 0.001004 0.001623 3.357216 0.391280 0.001005 0.001623 10 H 0.001623 -0.000089 0.391280 0.757105 0.001623 -0.000089 11 B 0.001004 0.001623 0.001005 0.001623 3.357227 0.391281 12 H 0.001623 -0.000089 0.001623 -0.000089 0.391281 0.757099 Mulliken atomic charges: 1 1 N -0.743647 2 H 0.305846 3 N -0.743648 4 H 0.305847 5 N -0.743654 6 H 0.305849 7 B 0.495253 8 H -0.057448 9 B 0.495258 10 H -0.057447 11 B 0.495238 12 H -0.057447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.437801 3 N -0.437801 5 N -0.437805 7 B 0.437805 9 B 0.437811 11 B 0.437791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 479.3442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3102 YY= -33.3102 ZZ= -37.2524 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3141 YY= 1.3140 ZZ= -2.6281 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4983 YYY= 2.2025 ZZZ= 0.0000 XYY= -14.4977 XXY= -2.2025 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.0870 YYYY= -305.0824 ZZZZ= -36.9676 XXXY= 0.0001 XXXZ= 0.0039 YYYX= -0.0001 YYYZ= -0.0003 ZZZX= 0.0046 ZZZY= -0.0004 XXYY= -101.6954 XXZZ= -62.4539 YYZZ= -62.4529 XXYZ= -0.0001 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 1.970797575474D+02 E-N=-9.587884091931D+02 KE= 2.412297163334D+02 1\1\GINC-CX1-15-36-1\FOpt\RB3LYP\6-31G\B3H6N3\SCAN-USER-1\19-Nov-2012\ 0\\# opt=tight freq b3lyp/6-31g geom=connectivity integral=grid=ultraf ine\\Borazine FREQ ahl10 6-31G\\0,1\N,-0.8136731066,-1.1576609648,-0.0 001478089\H,-1.3953274421,-1.9851872737,-0.0001563881\N,1.4093905714,- 0.1258476478,-0.0001499362\H,2.4168784666,-0.2157877915,-0.000159706\N ,-0.5957289497,1.2835129951,-0.0000869158\H,-1.0215663488,2.2009997844 ,-0.0000654935\B,-1.4508533816,0.1295433496,-0.0001044983\H,-2.6394602 055,0.2356570281,-0.0000886727\B,0.8375995573,1.1917012357,-0.00010708 55\H,1.5238217085,2.1679940539,-0.0000928782\B,0.6132419397,-1.3212587 005,-0.0001825753\H,1.1156361908,-2.4036840685,-0.0002030414\\Version= EM64L-G09RevC.01\State=1-A\HF=-242.6145124\RMSD=3.773e-09\RMSF=3.307e- 06\Dipole=-0.000013,0.0000174,-0.0000061\Quadrupole=0.9769646,0.976989 ,-1.9539536,-0.0000116,-0.0000299,0.0000598\PG=C01 [X(B3H6N3)]\\@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 2 minutes 22.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 14:10:16 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G 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=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ------------------------- Borazine FREQ ahl10 6-31G ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.8136731066,-1.1576609648,-0.0001478089 H,0,-1.3953274421,-1.9851872737,-0.0001563881 N,0,1.4093905714,-0.1258476478,-0.0001499362 H,0,2.4168784666,-0.2157877915,-0.000159706 N,0,-0.5957289497,1.2835129951,-0.0000869158 H,0,-1.0215663488,2.2009997844,-0.0000654935 B,0,-1.4508533816,0.1295433496,-0.0001044983 H,0,-2.6394602055,0.2356570281,-0.0000886727 B,0,0.8375995573,1.1917012357,-0.0001070855 H,0,1.5238217085,2.1679940539,-0.0000928782 B,0,0.6132419397,-1.3212587005,-0.0001825753 H,0,1.1156361908,-2.4036840685,-0.0002030414 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4363 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.4363 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0115 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4363 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.4363 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0115 calculate D2E/DX2 analytically ! ! R8 R(5,7) 1.4363 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.4363 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.1933 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.1933 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1933 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 118.5613 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 118.5623 calculate D2E/DX2 analytically ! ! A3 A(7,1,11) 122.8764 calculate D2E/DX2 analytically ! ! A4 A(4,3,9) 118.5613 calculate D2E/DX2 analytically ! ! A5 A(4,3,11) 118.5624 calculate D2E/DX2 analytically ! ! A6 A(9,3,11) 122.8763 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 118.5629 calculate D2E/DX2 analytically ! ! A8 A(6,5,9) 118.5627 calculate D2E/DX2 analytically ! ! A9 A(7,5,9) 122.8744 calculate D2E/DX2 analytically ! ! A10 A(1,7,5) 117.1246 calculate D2E/DX2 analytically ! ! A11 A(1,7,8) 121.4375 calculate D2E/DX2 analytically ! ! A12 A(5,7,8) 121.4379 calculate D2E/DX2 analytically ! ! A13 A(3,9,5) 117.125 calculate D2E/DX2 analytically ! ! A14 A(3,9,10) 121.4372 calculate D2E/DX2 analytically ! ! A15 A(5,9,10) 121.4378 calculate D2E/DX2 analytically ! ! A16 A(1,11,3) 117.1233 calculate D2E/DX2 analytically ! ! A17 A(1,11,12) 121.4383 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 121.4384 calculate D2E/DX2 analytically ! ! D1 D(2,1,7,5) 179.9997 calculate D2E/DX2 analytically ! ! D2 D(2,1,7,8) -0.0006 calculate D2E/DX2 analytically ! ! D3 D(11,1,7,5) -0.0004 calculate D2E/DX2 analytically ! ! D4 D(11,1,7,8) 179.9993 calculate D2E/DX2 analytically ! ! D5 D(2,1,11,3) -179.9991 calculate D2E/DX2 analytically ! ! D6 D(2,1,11,12) -0.001 calculate D2E/DX2 analytically ! ! D7 D(7,1,11,3) 0.001 calculate D2E/DX2 analytically ! ! D8 D(7,1,11,12) 179.9991 calculate D2E/DX2 analytically ! ! D9 D(4,3,9,5) -179.9997 calculate D2E/DX2 analytically ! ! D10 D(4,3,9,10) 0.0005 calculate D2E/DX2 analytically ! ! D11 D(11,3,9,5) 0.0005 calculate D2E/DX2 analytically ! ! D12 D(11,3,9,10) -179.9993 calculate D2E/DX2 analytically ! ! D13 D(4,3,11,1) 179.9991 calculate D2E/DX2 analytically ! ! D14 D(4,3,11,12) 0.001 calculate D2E/DX2 analytically ! ! D15 D(9,3,11,1) -0.001 calculate D2E/DX2 analytically ! ! D16 D(9,3,11,12) -179.9992 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,1) 179.9994 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,8) -0.0003 calculate D2E/DX2 analytically ! ! D19 D(9,5,7,1) -0.0002 calculate D2E/DX2 analytically ! ! D20 D(9,5,7,8) -179.9999 calculate D2E/DX2 analytically ! ! D21 D(6,5,9,3) -179.9994 calculate D2E/DX2 analytically ! ! D22 D(6,5,9,10) 0.0003 calculate D2E/DX2 analytically ! ! D23 D(7,5,9,3) 0.0002 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,10) 179.9999 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 7 0 -0.813673 -1.157661 -0.000148 2 1 0 -1.395327 -1.985187 -0.000156 3 7 0 1.409391 -0.125848 -0.000150 4 1 0 2.416878 -0.215788 -0.000160 5 7 0 -0.595729 1.283513 -0.000087 6 1 0 -1.021566 2.201000 -0.000065 7 5 0 -1.450853 0.129543 -0.000104 8 1 0 -2.639460 0.235657 -0.000089 9 5 0 0.837600 1.191701 -0.000107 10 1 0 1.523822 2.167994 -0.000093 11 5 0 0.613242 -1.321259 -0.000183 12 1 0 1.115636 -2.403684 -0.000203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.011495 0.000000 3 N 2.450847 3.365054 0.000000 4 H 3.365054 4.202819 1.011494 0.000000 5 N 2.450884 3.365079 2.450878 3.365072 0.000000 6 H 3.365089 4.202839 3.365081 4.202828 1.011494 7 B 1.436278 2.115459 2.871623 3.883118 1.436274 8 H 2.296701 2.545588 4.064957 5.076452 2.296702 9 B 2.871620 3.883115 1.436273 2.115454 1.436266 10 H 4.064956 5.076450 2.296694 2.545578 2.296694 11 B 1.436263 2.115456 1.436266 2.115460 2.871663 12 H 2.296695 2.545600 2.296700 2.545608 4.064996 6 7 8 9 10 6 H 0.000000 7 B 2.115471 0.000000 8 H 2.545614 1.193334 0.000000 9 B 2.115462 2.522934 3.606101 0.000000 10 H 2.545602 3.606102 4.589863 1.193335 0.000000 11 B 3.883156 2.522958 3.606114 2.522955 3.606112 12 H 5.076490 3.606121 4.589866 3.606120 4.589865 11 12 11 B 0.000000 12 H 1.193333 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.768176 -1.188335 0.000019 2 1 0 -1.317280 -2.037809 0.000027 3 7 0 -0.645056 1.259417 0.000021 4 1 0 -1.106148 2.159704 0.000030 5 7 0 1.413239 -0.071080 -0.000042 6 1 0 2.423456 -0.121888 -0.000064 7 5 0 0.664026 -1.296463 -0.000025 8 1 0 1.208015 -2.358594 -0.000041 9 5 0 0.790762 1.223286 -0.000022 10 1 0 1.438580 2.225474 -0.000036 11 5 0 -1.454798 0.073172 0.000053 12 1 0 -2.646625 0.133117 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2310831 5.2309488 2.6155080 Standard basis: 6-31G (6D, 7F) There are 66 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 66 basis functions, 156 primitive gaussians, 66 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.0797575474 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 66 RedAO= T NBF= 66 NBsUse= 66 1.00D-06 NBFU= 66 Initial guess read from the checkpoint file: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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=3632947. SCF Done: E(RB3LYP) = -242.614512368 A.U. after 1 cycles Convg = 0.6294D-09 -V/T = 2.0057 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 66 NOA= 21 NOB= 21 NVA= 45 NVB= 45 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=3249836. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=5. 36 vectors produced by pass 0 Test12= 2.42D-15 2.56D-09 XBig12= 4.64D+01 3.06D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 2.42D-15 2.56D-09 XBig12= 2.06D+00 3.87D-01. 36 vectors produced by pass 2 Test12= 2.42D-15 2.56D-09 XBig12= 1.12D-02 1.92D-02. 36 vectors produced by pass 3 Test12= 2.42D-15 2.56D-09 XBig12= 2.95D-05 1.32D-03. 36 vectors produced by pass 4 Test12= 2.42D-15 2.56D-09 XBig12= 2.12D-08 4.05D-05. 13 vectors produced by pass 5 Test12= 2.42D-15 2.56D-09 XBig12= 7.01D-12 6.39D-07. 2 vectors produced by pass 6 Test12= 2.42D-15 2.56D-09 XBig12= 5.08D-15 1.91D-08. Inverted reduced A of dimension 195 with in-core refinement. Isotropic polarizability for W= 0.000000 49.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31051 -14.31051 -14.31049 -6.75169 -6.75167 Alpha occ. eigenvalues -- -6.75166 -0.89112 -0.83754 -0.83754 -0.55582 Alpha occ. eigenvalues -- -0.52941 -0.52941 -0.43771 -0.43771 -0.43590 Alpha occ. eigenvalues -- -0.38989 -0.36142 -0.32252 -0.32251 -0.27588 Alpha occ. eigenvalues -- -0.27588 Alpha virt. eigenvalues -- 0.02374 0.02374 0.08829 0.11728 0.11728 Alpha virt. eigenvalues -- 0.12296 0.17161 0.19604 0.19604 0.24693 Alpha virt. eigenvalues -- 0.27204 0.27204 0.29279 0.34758 0.34758 Alpha virt. eigenvalues -- 0.42065 0.46647 0.46647 0.48537 0.48537 Alpha virt. eigenvalues -- 0.52250 0.58040 0.58040 0.65484 0.69890 Alpha virt. eigenvalues -- 0.79236 0.79236 0.81077 0.81078 0.88932 Alpha virt. eigenvalues -- 0.91253 0.94010 0.94010 0.94803 0.94803 Alpha virt. eigenvalues -- 1.00276 1.15580 1.15581 1.16870 1.19141 Alpha virt. eigenvalues -- 1.36368 1.36368 1.48383 1.58378 1.58379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.807473 0.325817 -0.046706 0.002141 -0.046698 0.002141 2 H 0.325817 0.406692 0.002141 -0.000074 0.002141 -0.000074 3 N -0.046706 0.002141 6.807462 0.325819 -0.046698 0.002141 4 H 0.002141 -0.000074 0.325819 0.406689 0.002141 -0.000074 5 N -0.046698 0.002141 -0.046698 0.002141 6.807473 0.325819 6 H 0.002141 -0.000074 0.002141 -0.000074 0.325819 0.406686 7 B 0.394732 -0.019291 -0.000139 0.000246 0.394737 -0.019290 8 H -0.044953 -0.002077 0.000055 0.000001 -0.044952 -0.002077 9 B -0.000139 0.000246 0.394735 -0.019291 0.394731 -0.019291 10 H 0.000055 0.000001 -0.044953 -0.002077 -0.044954 -0.002077 11 B 0.394735 -0.019292 0.394742 -0.019292 -0.000140 0.000246 12 H -0.044952 -0.002077 -0.044951 -0.002077 0.000055 0.000001 7 8 9 10 11 12 1 N 0.394732 -0.044953 -0.000139 0.000055 0.394735 -0.044952 2 H -0.019291 -0.002077 0.000246 0.000001 -0.019292 -0.002077 3 N -0.000139 0.000055 0.394735 -0.044953 0.394742 -0.044951 4 H 0.000246 0.000001 -0.019291 -0.002077 -0.019292 -0.002077 5 N 0.394737 -0.044952 0.394731 -0.044954 -0.000140 0.000055 6 H -0.019290 -0.002077 -0.019291 -0.002077 0.000246 0.000001 7 B 3.357220 0.391280 0.001004 0.001623 0.001004 0.001623 8 H 0.391280 0.757103 0.001623 -0.000089 0.001623 -0.000089 9 B 0.001004 0.001623 3.357216 0.391280 0.001005 0.001623 10 H 0.001623 -0.000089 0.391280 0.757104 0.001623 -0.000089 11 B 0.001004 0.001623 0.001005 0.001623 3.357227 0.391281 12 H 0.001623 -0.000089 0.001623 -0.000089 0.391281 0.757099 Mulliken atomic charges: 1 1 N -0.743646 2 H 0.305846 3 N -0.743648 4 H 0.305847 5 N -0.743654 6 H 0.305849 7 B 0.495253 8 H -0.057448 9 B 0.495258 10 H -0.057447 11 B 0.495238 12 H -0.057447 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.437801 3 N -0.437801 5 N -0.437805 7 B 0.437805 9 B 0.437811 11 B 0.437791 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.862713 2 H 0.203914 3 N -0.862642 4 H 0.203907 5 N -0.862656 6 H 0.203911 7 B 0.867169 8 H -0.208401 9 B 0.867104 10 H -0.208395 11 B 0.867202 12 H -0.208401 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.658799 2 H 0.000000 3 N -0.658735 4 H 0.000000 5 N -0.658744 6 H 0.000000 7 B 0.658769 8 H 0.000000 9 B 0.658709 10 H 0.000000 11 B 0.658801 12 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 479.3442 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3102 YY= -33.3102 ZZ= -37.2524 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3141 YY= 1.3140 ZZ= -2.6281 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.4983 YYY= 2.2025 ZZZ= 0.0000 XYY= -14.4977 XXY= -2.2025 XXZ= -0.0004 XZZ= 0.0001 YZZ= 0.0000 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.0870 YYYY= -305.0824 ZZZZ= -36.9676 XXXY= 0.0001 XXXZ= 0.0039 YYYX= -0.0001 YYYZ= -0.0003 ZZZX= 0.0046 ZZZY= -0.0004 XXYY= -101.6954 XXZZ= -62.4539 YYZZ= -62.4529 XXYZ= -0.0001 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 1.970797575474D+02 E-N=-9.587884089587D+02 KE= 2.412297162378D+02 Exact polarizability: 61.336 0.000 61.336 -0.001 0.000 25.083 Approx polarizability: 81.530 0.000 81.529 -0.001 0.000 31.845 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 --- -4.7651 -0.0004 0.0004 0.0009 2.7073 7.2370 Low frequencies --- 309.3009 309.4504 465.3007 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 -- 309.3009 309.4504 465.3007 Red. masses -- 2.7394 2.7393 1.8244 Frc consts -- 0.1544 0.1545 0.2327 IR Inten -- 0.0000 0.0000 25.5862 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.23 0.00 0.00 0.01 0.00 0.00 -0.12 2 1 0.00 0.00 0.34 0.00 0.00 0.01 0.00 0.00 0.09 3 7 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 -0.12 4 1 0.00 0.00 -0.18 0.00 0.00 0.29 0.00 0.00 0.09 5 7 0.00 0.00 -0.11 0.00 0.00 -0.20 0.00 0.00 -0.12 6 1 0.00 0.00 -0.16 0.00 0.00 -0.30 0.00 0.00 0.09 7 5 0.00 0.00 -0.12 0.00 0.00 0.19 0.00 0.00 0.09 8 1 0.00 0.00 -0.36 0.00 0.00 0.57 0.00 0.00 0.55 9 5 0.00 0.00 0.22 0.00 0.00 0.01 0.00 0.00 0.09 10 1 0.00 0.00 0.67 0.00 0.00 0.03 0.00 0.00 0.55 11 5 0.00 0.00 -0.10 0.00 0.00 -0.19 0.00 0.00 0.09 12 1 0.00 0.00 -0.31 0.00 0.00 -0.59 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 535.7316 535.7617 744.9542 Red. masses -- 6.5174 6.5175 1.2899 Frc consts -- 1.1021 1.1022 0.4218 IR Inten -- 0.3157 0.3163 60.9447 Atom AN X Y Z X Y Z X Y Z 1 7 0.22 0.29 0.00 -0.12 0.15 0.00 0.00 0.00 0.02 2 1 0.17 0.31 0.00 0.17 -0.04 0.00 0.00 0.00 0.55 3 7 -0.23 0.14 0.00 0.03 -0.31 0.00 0.00 0.00 0.02 4 1 0.01 0.26 0.00 0.22 -0.20 0.00 0.00 0.00 0.55 5 7 0.12 -0.18 0.00 0.35 0.05 0.00 0.00 0.00 0.02 6 1 0.14 0.15 0.00 0.33 -0.08 0.00 0.00 0.00 0.55 7 5 0.20 -0.16 0.00 -0.05 0.29 0.00 0.00 0.00 -0.09 8 1 -0.07 -0.29 0.00 -0.27 0.17 0.00 0.00 0.00 0.15 9 5 -0.21 -0.29 0.00 0.08 -0.12 0.00 0.00 0.00 -0.09 10 1 -0.16 -0.32 0.00 -0.24 0.09 0.00 0.00 0.00 0.15 11 5 -0.12 0.13 0.00 -0.34 -0.03 0.00 0.00 0.00 -0.09 12 1 -0.14 -0.23 0.00 -0.33 0.11 0.00 0.00 0.00 0.15 7 8 9 A A A Frequencies -- 781.9019 781.9570 864.9045 Red. masses -- 1.1916 1.1916 7.2280 Frc consts -- 0.4292 0.4293 3.1857 IR Inten -- 0.0000 0.0001 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.06 0.00 0.00 0.05 0.21 0.33 0.00 2 1 0.00 0.00 -0.59 0.00 0.00 -0.47 0.22 0.34 0.00 3 7 0.00 0.00 -0.07 0.00 0.00 0.03 0.18 -0.35 0.00 4 1 0.00 0.00 0.71 0.00 0.00 -0.28 0.18 -0.36 0.00 5 7 0.00 0.00 0.01 0.00 0.00 -0.07 -0.39 0.02 0.00 6 1 0.00 0.00 -0.11 0.00 0.00 0.75 -0.40 0.02 0.00 7 5 0.00 0.00 0.07 0.00 0.00 -0.03 -0.04 0.08 0.00 8 1 0.00 0.00 -0.26 0.00 0.00 0.10 -0.05 0.10 0.00 9 5 0.00 0.00 -0.05 0.00 0.00 -0.04 -0.05 -0.08 0.00 10 1 0.00 0.00 0.22 0.00 0.00 0.18 -0.06 -0.09 0.00 11 5 0.00 0.00 -0.01 0.00 0.00 0.07 0.09 0.00 0.00 12 1 0.00 0.00 0.04 0.00 0.00 -0.28 0.11 -0.01 0.00 10 11 12 A A A Frequencies -- 941.0682 941.1338 953.0446 Red. masses -- 1.7002 1.6998 1.4749 Frc consts -- 0.8871 0.8871 0.7893 IR Inten -- 0.0492 0.0486 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.06 0.01 0.00 -0.02 -0.08 0.00 0.00 0.00 0.07 2 1 0.25 -0.11 0.00 0.08 -0.15 0.00 0.00 0.00 -0.33 3 7 -0.04 0.08 0.00 0.05 0.02 0.00 0.00 0.00 -0.04 4 1 -0.04 0.09 0.00 0.27 0.14 0.00 0.00 0.00 0.21 5 7 -0.05 -0.04 0.00 -0.08 0.03 0.00 0.00 0.00 -0.03 6 1 -0.06 -0.26 0.00 -0.08 0.16 0.00 0.00 0.00 0.12 7 5 -0.06 0.12 0.00 0.10 0.05 0.00 0.00 0.00 -0.10 8 1 -0.05 0.14 0.00 0.63 0.32 0.00 0.00 0.00 0.45 9 5 0.12 0.00 0.00 -0.02 -0.13 0.00 0.00 0.00 0.16 10 1 0.56 -0.28 0.00 0.21 -0.29 0.00 0.00 0.00 -0.72 11 5 -0.08 -0.09 0.00 -0.11 0.07 0.00 0.00 0.00 -0.06 12 1 -0.11 -0.60 0.00 -0.10 0.38 0.00 0.00 0.00 0.27 13 14 15 A A A Frequencies -- 953.0511 959.7095 996.4945 Red. masses -- 1.4749 5.7839 1.4807 Frc consts -- 0.7893 3.1387 0.8663 IR Inten -- 0.0000 0.0000 366.8945 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.01 0.04 0.06 0.00 0.00 0.00 0.07 2 1 0.00 0.00 -0.05 0.03 0.05 0.00 0.00 0.00 -0.35 3 7 0.00 0.00 0.06 0.03 -0.07 0.00 0.00 0.00 0.07 4 1 0.00 0.00 -0.26 0.02 -0.05 0.00 0.00 0.00 -0.35 5 7 0.00 0.00 -0.07 -0.08 0.00 0.00 0.00 0.00 0.07 6 1 0.00 0.00 0.31 -0.05 0.00 0.00 0.00 0.00 -0.35 7 5 0.00 0.00 0.12 0.18 -0.35 0.00 0.00 0.00 -0.10 8 1 0.00 0.00 -0.57 0.19 -0.37 0.00 0.00 0.00 0.45 9 5 0.00 0.00 0.02 0.21 0.33 0.00 0.00 0.00 -0.10 10 1 0.00 0.00 -0.10 0.23 0.35 0.00 0.00 0.00 0.45 11 5 0.00 0.00 -0.15 -0.39 0.02 0.00 0.00 0.00 -0.10 12 1 0.00 0.00 0.67 -0.42 0.02 0.00 0.00 0.00 0.45 16 17 18 A A A Frequencies -- 1063.2821 1094.9583 1095.0049 Red. masses -- 1.0372 1.3336 1.3338 Frc consts -- 0.6909 0.9421 0.9423 IR Inten -- 0.0000 0.0401 0.0402 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.01 0.00 -0.09 0.04 0.00 0.03 -0.06 0.00 2 1 0.22 -0.14 0.00 -0.43 0.26 0.00 0.21 -0.18 0.00 3 7 -0.02 -0.01 0.00 0.02 -0.04 0.00 0.10 0.05 0.00 4 1 -0.23 -0.12 0.00 0.01 -0.04 0.00 0.51 0.26 0.00 5 7 0.00 0.02 0.00 0.02 0.09 0.00 -0.03 0.06 0.00 6 1 0.01 0.26 0.00 0.05 0.49 0.00 -0.02 0.30 0.00 7 5 0.02 0.01 0.00 0.03 -0.06 0.00 -0.01 -0.01 0.00 8 1 -0.46 -0.23 0.00 0.04 -0.05 0.00 -0.50 -0.26 0.00 9 5 -0.02 0.01 0.00 0.00 -0.03 0.00 -0.04 -0.04 0.00 10 1 0.43 -0.28 0.00 0.40 -0.29 0.00 -0.26 0.10 0.00 11 5 0.00 -0.02 0.00 0.03 -0.02 0.00 -0.05 -0.01 0.00 12 1 0.03 0.51 0.00 0.01 -0.48 0.00 -0.07 -0.29 0.00 19 20 21 A A A Frequencies -- 1248.4026 1353.9874 1417.9987 Red. masses -- 11.2677 1.2057 2.1102 Frc consts -- 10.3466 1.3023 2.4999 IR Inten -- 0.0000 0.0000 49.9332 Atom AN X Y Z X Y Z X Y Z 1 7 0.28 -0.18 0.00 -0.05 0.03 0.00 0.04 0.02 0.00 2 1 0.11 -0.07 0.00 0.45 -0.29 0.00 -0.43 0.33 0.00 3 7 -0.30 -0.15 0.00 0.05 0.03 0.00 -0.04 0.08 0.00 4 1 -0.11 -0.06 0.00 -0.47 -0.24 0.00 -0.09 0.07 0.00 5 7 0.02 0.33 0.00 0.00 -0.06 0.00 -0.05 -0.02 0.00 6 1 0.01 0.13 0.00 0.03 0.53 0.00 -0.03 0.49 0.00 7 5 -0.40 -0.20 0.00 -0.04 -0.02 0.00 0.00 0.05 0.00 8 1 0.08 0.04 0.00 0.19 0.10 0.00 -0.06 0.04 0.00 9 5 0.37 -0.24 0.00 0.03 -0.02 0.00 0.20 -0.11 0.00 10 1 -0.08 0.05 0.00 -0.18 0.12 0.00 -0.35 0.26 0.00 11 5 0.02 0.44 0.00 0.00 0.04 0.00 -0.03 -0.20 0.00 12 1 0.00 -0.09 0.00 -0.01 -0.22 0.00 -0.02 0.39 0.00 22 23 24 A A A Frequencies -- 1418.0280 1487.8980 1487.9355 Red. masses -- 2.1112 2.9353 2.9344 Frc consts -- 2.5012 3.8287 3.8277 IR Inten -- 50.0882 461.5280 461.4109 Atom AN X Y Z X Y Z X Y Z 1 7 -0.04 -0.08 0.00 0.20 -0.13 0.00 0.04 0.05 0.00 2 1 -0.26 0.06 0.00 -0.60 0.39 0.00 0.03 0.05 0.00 3 7 0.02 0.00 0.00 0.13 0.01 0.00 0.17 0.12 0.00 4 1 -0.53 -0.28 0.00 -0.29 -0.20 0.00 -0.57 -0.26 0.00 5 7 -0.08 0.02 0.00 0.05 -0.12 0.00 0.04 0.20 0.00 6 1 -0.10 -0.34 0.00 0.07 0.36 0.00 0.00 -0.61 0.00 7 5 0.22 0.11 0.00 -0.13 0.08 0.00 -0.09 -0.13 0.00 8 1 -0.42 -0.22 0.00 -0.02 0.16 0.00 0.12 -0.04 0.00 9 5 0.07 -0.09 0.00 -0.14 0.09 0.00 -0.08 -0.13 0.00 10 1 -0.20 0.06 0.00 0.09 -0.06 0.00 -0.10 -0.15 0.00 11 5 -0.03 0.14 0.00 -0.12 0.09 0.00 -0.08 -0.14 0.00 12 1 -0.07 -0.27 0.00 -0.16 -0.05 0.00 -0.09 0.10 0.00 25 26 27 A A A Frequencies -- 2656.5690 2656.5978 2668.7610 Red. masses -- 1.0993 1.0993 1.1034 Frc consts -- 4.5708 4.5709 4.6302 IR Inten -- 301.6476 301.6395 0.0008 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 3 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.02 -0.05 0.00 0.03 -0.05 0.00 -0.03 0.05 0.00 8 1 -0.25 0.50 0.00 -0.27 0.52 0.00 0.26 -0.51 0.00 9 5 0.01 0.02 0.00 -0.04 -0.06 0.00 -0.03 -0.05 0.00 10 1 -0.12 -0.19 0.00 0.42 0.65 0.00 0.31 0.48 0.00 11 5 0.08 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 12 1 -0.79 0.04 0.00 0.19 -0.01 0.00 -0.57 0.03 0.00 28 29 30 A A A Frequencies -- 3619.6547 3620.7580 3620.7729 Red. masses -- 1.0762 1.0755 1.0755 Frc consts -- 8.3078 8.3076 8.3076 IR Inten -- 0.0021 26.3001 26.3007 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.03 0.00 0.00 -0.01 0.00 -0.03 -0.05 0.00 2 1 -0.31 -0.48 0.00 0.05 0.08 0.00 0.44 0.68 0.00 3 7 0.02 -0.04 0.00 -0.02 0.04 0.00 0.02 -0.03 0.00 4 1 -0.26 0.51 0.00 0.30 -0.58 0.00 -0.22 0.43 0.00 5 7 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 6 1 0.58 -0.03 0.00 0.75 -0.04 0.00 0.31 -0.02 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 7 and mass 14.00307 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 5 and mass 11.00931 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 5 and mass 11.00931 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 345.00335 345.01221 690.01557 X 0.99995 0.01026 0.00003 Y -0.01026 0.99995 0.00000 Z -0.00003 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25105 0.25105 0.12552 Rotational constants (GHZ): 5.23108 5.23095 2.61551 Zero-point vibrational energy 248729.8 (Joules/Mol) 59.44785 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 445.01 445.23 669.46 770.80 770.84 (Kelvin) 1071.82 1124.98 1125.06 1244.40 1353.99 1354.08 1371.22 1371.23 1380.81 1433.73 1529.82 1575.40 1575.47 1796.17 1948.08 2040.18 2040.22 2140.75 2140.80 3822.21 3822.25 3839.75 5207.87 5209.46 5209.48 Zero-point correction= 0.094736 (Hartree/Particle) Thermal correction to Energy= 0.099748 Thermal correction to Enthalpy= 0.100692 Thermal correction to Gibbs Free Energy= 0.066730 Sum of electronic and zero-point Energies= -242.519776 Sum of electronic and thermal Energies= -242.514765 Sum of electronic and thermal Enthalpies= -242.513821 Sum of electronic and thermal Free Energies= -242.547782 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.593 19.698 71.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.910 Vibrational 60.815 13.737 6.475 Vibration 1 0.699 1.656 1.366 Vibration 2 0.699 1.656 1.365 Vibration 3 0.823 1.327 0.751 Vibration 4 0.891 1.171 0.575 Vibration 5 0.891 1.171 0.574 Q Log10(Q) Ln(Q) Total Bot 0.202475D-30 -30.693629 -70.674692 Total V=0 0.761892D+13 12.881893 29.661656 Vib (Bot) 0.687714D-43 -43.162592 -99.385541 Vib (Bot) 1 0.611604D+00 -0.213530 -0.491671 Vib (Bot) 2 0.611255D+00 -0.213777 -0.492241 Vib (Bot) 3 0.363938D+00 -0.438973 -1.010773 Vib (Bot) 4 0.296928D+00 -0.527349 -1.214265 Vib (Bot) 5 0.296903D+00 -0.527385 -1.214350 Vib (V=0) 0.258780D+01 0.412930 0.950806 Vib (V=0) 1 0.128997D+01 0.110581 0.254622 Vib (V=0) 2 0.128970D+01 0.110490 0.254413 Vib (V=0) 3 0.111843D+01 0.048607 0.111922 Vib (V=0) 4 0.108152D+01 0.034035 0.078368 Vib (V=0) 5 0.108151D+01 0.034030 0.078356 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.102590D+06 5.011105 11.538495 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008986 0.000007438 -0.000000832 2 1 0.000000553 0.000000136 -0.000000193 3 7 0.000008353 0.000008393 -0.000000849 4 1 -0.000000155 -0.000000299 -0.000000206 5 7 -0.000000647 -0.000008269 -0.000000344 6 1 0.000000616 -0.000000094 0.000000294 7 5 -0.000001040 -0.000001906 -0.000000316 8 1 0.000000289 0.000000168 0.000000222 9 5 -0.000001644 -0.000001213 -0.000000239 10 1 -0.000000109 -0.000000194 0.000000197 11 5 0.000002496 -0.000004269 0.000003306 12 1 0.000000273 0.000000107 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008986 RMS 0.000003306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008331 RMS 0.000002266 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 --- 0.01229 0.01230 0.01312 0.01530 0.01530 Eigenvalues --- 0.01639 0.03053 0.03054 0.03469 0.09023 Eigenvalues --- 0.09782 0.09782 0.11305 0.11538 0.11538 Eigenvalues --- 0.16409 0.16411 0.17619 0.24765 0.24766 Eigenvalues --- 0.25100 0.26654 0.32844 0.32851 0.37781 Eigenvalues --- 0.37783 0.40716 0.46847 0.46848 0.46932 Angle between quadratic step and forces= 41.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R2 2.71417 -0.00001 0.00000 -0.00002 -0.00002 2.71415 R3 2.71414 0.00001 0.00000 0.00002 0.00002 2.71417 R4 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R5 2.71416 0.00000 0.00000 -0.00001 -0.00001 2.71416 R6 2.71415 0.00001 0.00000 0.00002 0.00002 2.71417 R7 1.91145 0.00000 0.00000 0.00000 0.00000 1.91145 R8 2.71416 0.00000 0.00000 -0.00001 -0.00001 2.71415 R9 2.71415 0.00000 0.00000 0.00000 0.00000 2.71415 R10 2.25507 0.00000 0.00000 0.00000 0.00000 2.25507 R11 2.25508 0.00000 0.00000 0.00000 0.00000 2.25508 R12 2.25507 0.00000 0.00000 0.00000 0.00000 2.25507 A1 2.06929 0.00000 0.00000 0.00001 0.00001 2.06929 A2 2.06930 0.00000 0.00000 -0.00002 -0.00002 2.06929 A3 2.14460 0.00000 0.00000 0.00001 0.00001 2.14461 A4 2.06928 0.00000 0.00000 0.00002 0.00002 2.06931 A5 2.06930 0.00000 0.00000 0.00000 0.00000 2.06931 A6 2.14460 -0.00001 0.00000 -0.00003 -0.00003 2.14457 A7 2.06931 0.00000 0.00000 0.00000 0.00000 2.06931 A8 2.06931 0.00000 0.00000 -0.00003 -0.00003 2.06928 A9 2.14456 0.00001 0.00000 0.00003 0.00003 2.14459 A10 2.04421 0.00000 0.00000 -0.00002 -0.00002 2.04419 A11 2.11948 0.00000 0.00000 0.00002 0.00002 2.11950 A12 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 A13 2.04422 0.00000 0.00000 0.00001 0.00001 2.04422 A14 2.11948 0.00000 0.00000 0.00000 0.00000 2.11948 A15 2.11949 0.00000 0.00000 0.00000 0.00000 2.11948 A16 2.04419 0.00000 0.00000 0.00001 0.00001 2.04420 A17 2.11950 0.00000 0.00000 -0.00001 -0.00001 2.11949 A18 2.11950 0.00000 0.00000 0.00000 0.00000 2.11950 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D5 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D6 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D13 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D16 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D17 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D18 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D22 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000014 0.000040 YES Predicted change in Energy=-5.809168D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0115 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4363 -DE/DX = 0.0 ! ! R3 R(1,11) 1.4363 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0115 -DE/DX = 0.0 ! ! R5 R(3,9) 1.4363 -DE/DX = 0.0 ! ! R6 R(3,11) 1.4363 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0115 -DE/DX = 0.0 ! ! R8 R(5,7) 1.4363 -DE/DX = 0.0 ! ! R9 R(5,9) 1.4363 -DE/DX = 0.0 ! ! R10 R(7,8) 1.1933 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1933 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1933 -DE/DX = 0.0 ! ! A1 A(2,1,7) 118.5613 -DE/DX = 0.0 ! ! A2 A(2,1,11) 118.5623 -DE/DX = 0.0 ! ! A3 A(7,1,11) 122.8764 -DE/DX = 0.0 ! ! A4 A(4,3,9) 118.5613 -DE/DX = 0.0 ! ! A5 A(4,3,11) 118.5624 -DE/DX = 0.0 ! ! A6 A(9,3,11) 122.8763 -DE/DX = 0.0 ! ! A7 A(6,5,7) 118.5629 -DE/DX = 0.0 ! ! A8 A(6,5,9) 118.5627 -DE/DX = 0.0 ! ! A9 A(7,5,9) 122.8744 -DE/DX = 0.0 ! ! A10 A(1,7,5) 117.1246 -DE/DX = 0.0 ! ! A11 A(1,7,8) 121.4375 -DE/DX = 0.0 ! ! A12 A(5,7,8) 121.4379 -DE/DX = 0.0 ! ! A13 A(3,9,5) 117.125 -DE/DX = 0.0 ! ! A14 A(3,9,10) 121.4372 -DE/DX = 0.0 ! ! A15 A(5,9,10) 121.4378 -DE/DX = 0.0 ! ! A16 A(1,11,3) 117.1233 -DE/DX = 0.0 ! ! A17 A(1,11,12) 121.4383 -DE/DX = 0.0 ! ! A18 A(3,11,12) 121.4384 -DE/DX = 0.0 ! ! D1 D(2,1,7,5) -180.0003 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -0.0006 -DE/DX = 0.0 ! ! D3 D(11,1,7,5) -0.0004 -DE/DX = 0.0 ! ! D4 D(11,1,7,8) 179.9993 -DE/DX = 0.0 ! ! D5 D(2,1,11,3) 180.0009 -DE/DX = 0.0 ! ! D6 D(2,1,11,12) -0.001 -DE/DX = 0.0 ! ! D7 D(7,1,11,3) 0.001 -DE/DX = 0.0 ! ! D8 D(7,1,11,12) 179.9991 -DE/DX = 0.0 ! ! D9 D(4,3,9,5) -179.9997 -DE/DX = 0.0 ! ! D10 D(4,3,9,10) 0.0005 -DE/DX = 0.0 ! ! D11 D(11,3,9,5) 0.0005 -DE/DX = 0.0 ! ! D12 D(11,3,9,10) 180.0007 -DE/DX = 0.0 ! ! D13 D(4,3,11,1) 179.9991 -DE/DX = 0.0 ! ! D14 D(4,3,11,12) 0.001 -DE/DX = 0.0 ! ! D15 D(9,3,11,1) -0.001 -DE/DX = 0.0 ! ! D16 D(9,3,11,12) -179.9992 -DE/DX = 0.0 ! ! D17 D(6,5,7,1) 179.9994 -DE/DX = 0.0 ! ! D18 D(6,5,7,8) -0.0003 -DE/DX = 0.0 ! ! D19 D(9,5,7,1) -0.0002 -DE/DX = 0.0 ! ! D20 D(9,5,7,8) 180.0001 -DE/DX = 0.0 ! ! D21 D(6,5,9,3) -179.9994 -DE/DX = 0.0 ! ! D22 D(6,5,9,10) 0.0003 -DE/DX = 0.0 ! ! D23 D(7,5,9,3) 0.0002 -DE/DX = 0.0 ! ! 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0,-0.00000195,0.00000416,0.02154351\\0.00000899,-0.00000744,0.00000083 ,-0.00000055,-0.00000014,0.00000019,-0.00000835,-0.00000839,0.00000085 ,0.00000015,0.00000030,0.00000021,0.00000065,0.00000827,0.00000034,-0. 00000062,0.00000009,-0.00000029,0.00000104,0.00000191,0.00000032,-0.00 000029,-0.00000017,-0.00000022,0.00000164,0.00000121,0.00000024,0.0000 0011,0.00000019,-0.00000020,-0.00000250,0.00000427,-0.00000331,-0.0000 0027,-0.00000011,0.00000104\\\@ The best way to pay for a lovely moment is to enjoy it. -- Richard Bach Job cpu time: 0 days 0 hours 3 minutes 31.4 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 14:11:11 2012.