Entering Link 1 = C:\G09W\l1.exe PID= 380. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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. 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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 B.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: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mini Project\nborazine2.chk ------------------------------------- # opt b3lyp/lanl2mb geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ N-borazine initial optmisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 1.13852 0.90138 0. B -1.34988 0.5353 0. B 0.21136 -1.43667 0. N -1.11329 -0.88672 0. N 1.32457 -0.52078 0. N -0.21128 1.4075 0. H -2.43996 0.96274 0. H 0.38622 -2.59444 0. H 2.05374 1.6317 0. C -2.30382 -1.81292 0. H -2.92778 -1.64066 -0.89618 H -1.95888 -2.85995 0. H -2.92778 -1.64066 0.89618 C 2.72194 -1.0887 0. H 2.88474 -1.71521 0.89618 H 2.88474 -1.71521 -0.89618 H 3.45624 -0.26647 0. C -0.41812 2.90162 0. H 0.04304 3.35586 0.89618 H 0.04304 3.35586 -0.89618 H -1.49735 3.12642 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4343 estimate D2E/DX2 ! ! R2 R(1,6) 1.4416 estimate D2E/DX2 ! ! R3 R(1,9) 1.1709 estimate D2E/DX2 ! ! R4 R(2,4) 1.4416 estimate D2E/DX2 ! ! R5 R(2,6) 1.4343 estimate D2E/DX2 ! ! R6 R(2,7) 1.1709 estimate D2E/DX2 ! ! R7 R(3,4) 1.4343 estimate D2E/DX2 ! ! R8 R(3,5) 1.4416 estimate D2E/DX2 ! ! R9 R(3,8) 1.1709 estimate D2E/DX2 ! ! R10 R(4,10) 1.5084 estimate D2E/DX2 ! ! R11 R(5,14) 1.5084 estimate D2E/DX2 ! ! R12 R(6,18) 1.5084 estimate D2E/DX2 ! ! R13 R(10,11) 1.1055 estimate D2E/DX2 ! ! R14 R(10,12) 1.1024 estimate D2E/DX2 ! ! R15 R(10,13) 1.1055 estimate D2E/DX2 ! ! R16 R(14,15) 1.1055 estimate D2E/DX2 ! ! R17 R(14,16) 1.1055 estimate D2E/DX2 ! ! R18 R(14,17) 1.1024 estimate D2E/DX2 ! ! R19 R(18,19) 1.1055 estimate D2E/DX2 ! ! R20 R(18,20) 1.1055 estimate D2E/DX2 ! ! R21 R(18,21) 1.1024 estimate D2E/DX2 ! ! A1 A(5,1,6) 118.0075 estimate D2E/DX2 ! ! A2 A(5,1,9) 121.1354 estimate D2E/DX2 ! ! A3 A(6,1,9) 120.857 estimate D2E/DX2 ! ! A4 A(4,2,6) 118.0076 estimate D2E/DX2 ! ! A5 A(4,2,7) 120.857 estimate D2E/DX2 ! ! A6 A(6,2,7) 121.1354 estimate D2E/DX2 ! ! A7 A(4,3,5) 118.0075 estimate D2E/DX2 ! ! A8 A(4,3,8) 121.1354 estimate D2E/DX2 ! ! A9 A(5,3,8) 120.857 estimate D2E/DX2 ! ! A10 A(2,4,3) 121.9924 estimate D2E/DX2 ! ! A11 A(2,4,10) 118.4361 estimate D2E/DX2 ! ! A12 A(3,4,10) 119.5715 estimate D2E/DX2 ! ! A13 A(1,5,3) 121.9924 estimate D2E/DX2 ! ! A14 A(1,5,14) 119.5715 estimate D2E/DX2 ! ! A15 A(3,5,14) 118.4361 estimate D2E/DX2 ! ! A16 A(1,6,2) 121.9925 estimate D2E/DX2 ! ! A17 A(1,6,18) 118.4361 estimate D2E/DX2 ! ! A18 A(2,6,18) 119.5715 estimate D2E/DX2 ! ! A19 A(4,10,11) 110.4752 estimate D2E/DX2 ! ! A20 A(4,10,12) 109.6481 estimate D2E/DX2 ! ! A21 A(4,10,13) 110.4752 estimate D2E/DX2 ! ! A22 A(11,10,12) 108.9413 estimate D2E/DX2 ! ! A23 A(11,10,13) 108.3191 estimate D2E/DX2 ! ! A24 A(12,10,13) 108.9413 estimate D2E/DX2 ! ! A25 A(5,14,15) 110.4752 estimate D2E/DX2 ! ! A26 A(5,14,16) 110.4752 estimate D2E/DX2 ! ! A27 A(5,14,17) 109.6481 estimate D2E/DX2 ! ! A28 A(15,14,16) 108.3191 estimate D2E/DX2 ! ! A29 A(15,14,17) 108.9413 estimate D2E/DX2 ! ! A30 A(16,14,17) 108.9413 estimate D2E/DX2 ! ! A31 A(6,18,19) 110.4752 estimate D2E/DX2 ! ! A32 A(6,18,20) 110.4752 estimate D2E/DX2 ! ! A33 A(6,18,21) 109.6481 estimate D2E/DX2 ! ! A34 A(19,18,20) 108.3191 estimate D2E/DX2 ! ! A35 A(19,18,21) 108.9413 estimate D2E/DX2 ! ! A36 A(20,18,21) 108.9413 estimate D2E/DX2 ! ! D1 D(6,1,5,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,5,14) 180.0 estimate D2E/DX2 ! ! D3 D(9,1,5,3) 180.0 estimate D2E/DX2 ! ! D4 D(9,1,5,14) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(5,1,6,18) 180.0 estimate D2E/DX2 ! ! D7 D(9,1,6,2) 180.0 estimate D2E/DX2 ! ! D8 D(9,1,6,18) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,4,3) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,4,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,4,3) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,4,10) 0.0 estimate D2E/DX2 ! ! D13 D(4,2,6,1) 0.0 estimate D2E/DX2 ! ! D14 D(4,2,6,18) 180.0 estimate D2E/DX2 ! ! D15 D(7,2,6,1) 180.0 estimate D2E/DX2 ! ! D16 D(7,2,6,18) 0.0 estimate D2E/DX2 ! ! D17 D(5,3,4,2) 0.0 estimate D2E/DX2 ! ! D18 D(5,3,4,10) 180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,2) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,10) 0.0 estimate D2E/DX2 ! ! D21 D(4,3,5,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,3,5,14) 180.0 estimate D2E/DX2 ! ! D23 D(8,3,5,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,3,5,14) 0.0 estimate D2E/DX2 ! ! D25 D(2,4,10,11) 59.9191 estimate D2E/DX2 ! ! D26 D(2,4,10,12) 180.0 estimate D2E/DX2 ! ! D27 D(2,4,10,13) -59.9191 estimate D2E/DX2 ! ! D28 D(3,4,10,11) -120.0809 estimate D2E/DX2 ! ! D29 D(3,4,10,12) 0.0 estimate D2E/DX2 ! ! D30 D(3,4,10,13) 120.0809 estimate D2E/DX2 ! ! D31 D(1,5,14,15) 120.0809 estimate D2E/DX2 ! ! D32 D(1,5,14,16) -120.0809 estimate D2E/DX2 ! ! D33 D(1,5,14,17) 0.0 estimate D2E/DX2 ! ! D34 D(3,5,14,15) -59.9191 estimate D2E/DX2 ! ! D35 D(3,5,14,16) 59.9191 estimate D2E/DX2 ! ! D36 D(3,5,14,17) 180.0 estimate D2E/DX2 ! ! D37 D(1,6,18,19) -59.9191 estimate D2E/DX2 ! ! D38 D(1,6,18,20) 59.9191 estimate D2E/DX2 ! ! D39 D(1,6,18,21) 180.0 estimate D2E/DX2 ! ! D40 D(2,6,18,19) 120.0809 estimate D2E/DX2 ! ! D41 D(2,6,18,20) -120.0809 estimate D2E/DX2 ! ! D42 D(2,6,18,21) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 109 maximum allowed number of steps= 126. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.138517 0.901379 0.000000 2 5 0 -1.349876 0.535295 0.000000 3 5 0 0.211359 -1.436674 0.000000 4 7 0 -1.113293 -0.886723 0.000000 5 7 0 1.324571 -0.520778 0.000000 6 7 0 -0.211278 1.407501 0.000000 7 1 0 -2.439964 0.962741 0.000000 8 1 0 0.386223 -2.594441 0.000000 9 1 0 2.053740 1.631700 0.000000 10 6 0 -2.303816 -1.812917 0.000000 11 1 0 -2.927784 -1.640656 -0.896182 12 1 0 -1.958883 -2.859955 0.000000 13 1 0 -2.927784 -1.640656 0.896182 14 6 0 2.721940 -1.088705 0.000000 15 1 0 2.884742 -1.715207 0.896182 16 1 0 2.884742 -1.715207 -0.896182 17 1 0 3.456235 -0.266465 0.000000 18 6 0 -0.418124 2.901622 0.000000 19 1 0 0.043042 3.355863 0.896182 20 1 0 0.043042 3.355863 -0.896182 21 1 0 -1.497352 3.126420 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.515177 0.000000 3 B 2.515177 2.515177 0.000000 4 N 2.875406 1.441564 1.434276 0.000000 5 N 1.434276 2.875406 1.441564 2.465177 0.000000 6 N 1.441564 1.434276 2.875406 2.465177 2.465177 7 H 3.579007 1.170898 3.575850 2.276088 4.046301 8 H 3.575850 3.579007 1.170898 2.272631 2.276088 9 H 1.170898 3.575850 3.579007 4.046301 2.272631 10 C 4.383727 2.534582 2.543160 1.508370 3.851599 11 H 4.878513 2.833320 3.270928 2.159615 4.487738 12 H 4.872527 3.449437 2.595318 2.146780 4.031479 13 H 4.878513 2.833320 3.270928 2.159615 4.487738 14 C 2.543160 4.383727 2.534582 3.840548 1.508370 15 H 3.270928 4.878513 2.833320 4.180169 2.159615 16 H 3.270928 4.878513 2.833320 4.180169 2.159615 17 H 2.595318 4.872527 3.449437 4.611432 2.146780 18 C 2.534582 2.543160 4.383727 3.851599 3.840548 19 H 2.833320 3.270928 4.878513 4.487738 4.180169 20 H 2.833320 3.270928 4.878513 4.487738 4.180169 21 H 3.449437 2.595318 4.872527 4.031479 4.611432 6 7 8 9 10 6 N 0.000000 7 H 2.272631 0.000000 8 H 4.046301 4.543224 0.000000 9 H 2.276088 4.543224 4.543224 0.000000 10 C 3.840548 2.778995 2.801267 5.554609 0.000000 11 H 4.180169 2.796210 3.563074 6.027192 1.105510 12 H 4.611432 3.852849 2.360090 6.022965 1.102391 13 H 4.180169 2.796210 3.563074 6.027192 1.105510 14 C 3.851599 5.554609 2.778995 2.801267 5.077668 15 H 4.487738 6.027192 2.796210 3.563074 5.266291 16 H 4.487738 6.027192 2.796210 3.563074 5.266291 17 H 4.031479 6.022965 3.852849 2.360090 5.964034 18 C 1.508370 2.801267 5.554609 2.778995 5.077668 19 H 2.159615 3.563074 6.027192 2.796210 5.746928 20 H 2.159615 3.563074 6.027192 2.796210 5.746928 21 H 2.146780 2.360090 6.022965 3.852849 5.004741 11 12 13 14 15 11 H 0.000000 12 H 1.796831 0.000000 13 H 1.792364 1.796831 0.000000 14 C 5.746928 5.004741 5.746928 0.000000 15 H 6.083057 5.057103 5.813004 1.105510 0.000000 16 H 5.813004 5.057103 6.083057 1.105510 1.792364 17 H 6.591452 6.004140 6.591452 1.102391 1.796831 18 C 5.266291 5.964034 5.266291 5.077668 5.746928 19 H 6.083057 6.591452 5.813004 5.266291 5.813004 20 H 5.813004 6.591452 6.083057 5.266291 6.083057 21 H 5.057103 6.004140 5.057103 5.964034 6.591452 16 17 18 19 20 16 H 0.000000 17 H 1.796831 0.000000 18 C 5.746928 5.004741 0.000000 19 H 6.083057 5.057103 1.105510 0.000000 20 H 5.813004 5.057103 1.105510 1.792364 0.000000 21 H 6.591452 6.004140 1.102391 1.796831 1.796831 21 21 H 0.000000 Stoichiometry C3H12B3N3 Framework group C3H[SGH(C3H6B3N3),X(H6)] Deg. of freedom 12 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.004251 -1.452132 0.000000 2 5 0 -1.259709 0.722384 0.000000 3 5 0 1.255458 0.729748 0.000000 4 7 0 0.000000 1.423270 0.000000 5 7 0 1.232588 -0.711635 0.000000 6 7 0 -1.232588 -0.711635 0.000000 7 1 0 -2.273205 1.308753 0.000000 8 1 0 2.270016 1.314277 0.000000 9 1 0 0.003189 -2.623030 0.000000 10 6 0 -0.017242 2.931542 0.000000 11 1 0 -0.540729 3.312293 0.896182 12 1 0 1.016658 3.314056 0.000000 13 1 0 -0.540729 3.312293 -0.896182 14 6 0 2.547411 -1.450839 0.000000 15 1 0 3.138894 -1.187862 -0.896182 16 1 0 3.138894 -1.187862 0.896182 17 1 0 2.361728 -2.537480 0.000000 18 6 0 -2.530169 -1.480703 0.000000 19 1 0 -2.598165 -2.124431 -0.896182 20 1 0 -2.598165 -2.124431 0.896182 21 1 0 -3.378386 -0.776576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6871417 1.6871417 0.8574731 Standard basis: LANL2MB (5D, 7F) There are 45 symmetry adapted basis functions of A' symmetry. There are 12 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 57 basis functions, 171 primitive gaussians, 57 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 411.9882559379 Hartrees. NAtoms= 21 NActive= 21 NUniq= 6 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 4185 LenC2= 454 LenP2D= 3318. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 57 RedAO= T NBF= 45 12 NBsUse= 57 1.00D-06 NBFU= 45 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.69D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (E') (E') (E') (E') (A') (E') (E') (A') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') (E') (E') (A") (E") (E") Virtual (E") (E") (A") (A') (E') (E') (E') (E') (E') (E') (A') (A') (E") (E") (A") (A') (E') (E') (E') (E') (E') (E') (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=2441581. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -356.145982781 A.U. after 11 cycles Convg = 0.9772D-08 -V/T = 2.0173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (E') (E') (E') (E') (A') (E') (E') (A') (A') (E') (E') (A') (E') (E') (E') (E') (A') (A') (A") (E") (E") (E') (E') (A') (E') (E') (A') (A") (E') (E') (E") (E") Virtual (E") (E") (A") (A') (E') (E') (E') (E') (A') (E') (E') (E") (E") (A") (A') (A') (E') (E') (E') (E') (E') (E') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.13523 -14.13501 -14.13501 -10.04720 -10.04720 Alpha occ. eigenvalues -- -10.04719 -6.54010 -6.54010 -6.53952 -0.84798 Alpha occ. eigenvalues -- -0.80834 -0.80834 -0.65571 -0.61896 -0.61896 Alpha occ. eigenvalues -- -0.48199 -0.48199 -0.43039 -0.42786 -0.39876 Alpha occ. eigenvalues -- -0.39059 -0.39059 -0.36320 -0.36320 -0.34223 Alpha occ. eigenvalues -- -0.33628 -0.33628 -0.31185 -0.26870 -0.26344 Alpha occ. eigenvalues -- -0.26344 -0.18228 -0.18228 Alpha virt. eigenvalues -- 0.12802 0.12802 0.24152 0.27554 0.33713 Alpha virt. eigenvalues -- 0.33713 0.41749 0.41749 0.43046 0.43971 Alpha virt. eigenvalues -- 0.43971 0.44022 0.44022 0.44651 0.45710 Alpha virt. eigenvalues -- 0.47003 0.47702 0.47702 0.59840 0.59840 Alpha virt. eigenvalues -- 0.62903 0.62903 0.71127 0.72202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.597043 -0.032707 -0.032707 -0.007408 0.423050 0.415478 2 B -0.032707 3.597043 -0.032707 0.415478 -0.007408 0.423050 3 B -0.032707 -0.032707 3.597043 0.423050 0.415478 -0.007408 4 N -0.007408 0.415478 0.423050 6.321810 -0.015113 -0.015113 5 N 0.423050 -0.007408 0.415478 -0.015113 6.321810 -0.015113 6 N 0.415478 0.423050 -0.007408 -0.015113 -0.015113 6.321810 7 H 0.001377 0.402524 0.001400 -0.014339 0.000007 -0.014118 8 H 0.001400 0.001377 0.402524 -0.014118 -0.014339 0.000007 9 H 0.402524 0.001400 0.001377 0.000007 -0.014118 -0.014339 10 C 0.000020 -0.030973 -0.031841 0.323444 0.000430 0.000423 11 H 0.000003 -0.003214 0.001011 -0.018939 -0.000007 0.000004 12 H 0.000000 0.002020 -0.006295 -0.018241 0.000015 -0.000008 13 H 0.000003 -0.003214 0.001011 -0.018939 -0.000007 0.000004 14 C -0.031841 0.000020 -0.030973 0.000423 0.323444 0.000430 15 H 0.001011 0.000003 -0.003214 0.000004 -0.018939 -0.000007 16 H 0.001011 0.000003 -0.003214 0.000004 -0.018939 -0.000007 17 H -0.006295 0.000000 0.002020 -0.000008 -0.018241 0.000015 18 C -0.030973 -0.031841 0.000020 0.000430 0.000423 0.323444 19 H -0.003214 0.001011 0.000003 -0.000007 0.000004 -0.018939 20 H -0.003214 0.001011 0.000003 -0.000007 0.000004 -0.018939 21 H 0.002020 -0.006295 0.000000 0.000015 -0.000008 -0.018241 7 8 9 10 11 12 1 B 0.001377 0.001400 0.402524 0.000020 0.000003 0.000000 2 B 0.402524 0.001377 0.001400 -0.030973 -0.003214 0.002020 3 B 0.001400 0.402524 0.001377 -0.031841 0.001011 -0.006295 4 N -0.014339 -0.014118 0.000007 0.323444 -0.018939 -0.018241 5 N 0.000007 -0.014339 -0.014118 0.000430 -0.000007 0.000015 6 N -0.014118 0.000007 -0.014339 0.000423 0.000004 -0.000008 7 H 0.700549 -0.000013 -0.000013 -0.003324 0.000091 0.000043 8 H -0.000013 0.700549 -0.000013 -0.004120 0.000061 0.000468 9 H -0.000013 -0.000013 0.700549 0.000000 0.000000 0.000000 10 C -0.003324 -0.004120 0.000000 4.741440 0.377192 0.380355 11 H 0.000091 0.000061 0.000000 0.377192 0.601871 -0.020845 12 H 0.000043 0.000468 0.000000 0.380355 -0.020845 0.593883 13 H 0.000091 0.000061 0.000000 0.377192 -0.022495 -0.020845 14 C 0.000000 -0.003324 -0.004120 -0.000006 0.000000 -0.000001 15 H 0.000000 0.000091 0.000061 0.000000 0.000000 0.000000 16 H 0.000000 0.000091 0.000061 0.000000 0.000000 0.000000 17 H 0.000000 0.000043 0.000468 0.000000 0.000000 0.000000 18 C -0.004120 0.000000 -0.003324 -0.000006 0.000000 0.000000 19 H 0.000061 0.000000 0.000091 0.000000 0.000000 0.000000 20 H 0.000061 0.000000 0.000091 0.000000 0.000000 0.000000 21 H 0.000468 0.000000 0.000043 -0.000001 0.000000 0.000000 13 14 15 16 17 18 1 B 0.000003 -0.031841 0.001011 0.001011 -0.006295 -0.030973 2 B -0.003214 0.000020 0.000003 0.000003 0.000000 -0.031841 3 B 0.001011 -0.030973 -0.003214 -0.003214 0.002020 0.000020 4 N -0.018939 0.000423 0.000004 0.000004 -0.000008 0.000430 5 N -0.000007 0.323444 -0.018939 -0.018939 -0.018241 0.000423 6 N 0.000004 0.000430 -0.000007 -0.000007 0.000015 0.323444 7 H 0.000091 0.000000 0.000000 0.000000 0.000000 -0.004120 8 H 0.000061 -0.003324 0.000091 0.000091 0.000043 0.000000 9 H 0.000000 -0.004120 0.000061 0.000061 0.000468 -0.003324 10 C 0.377192 -0.000006 0.000000 0.000000 0.000000 -0.000006 11 H -0.022495 0.000000 0.000000 0.000000 0.000000 0.000000 12 H -0.020845 -0.000001 0.000000 0.000000 0.000000 0.000000 13 H 0.601871 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.741440 0.377192 0.377192 0.380355 -0.000006 15 H 0.000000 0.377192 0.601871 -0.022495 -0.020845 0.000000 16 H 0.000000 0.377192 -0.022495 0.601871 -0.020845 0.000000 17 H 0.000000 0.380355 -0.020845 -0.020845 0.593883 -0.000001 18 C 0.000000 -0.000006 0.000000 0.000000 -0.000001 4.741440 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.377192 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.377192 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.380355 19 20 21 1 B -0.003214 -0.003214 0.002020 2 B 0.001011 0.001011 -0.006295 3 B 0.000003 0.000003 0.000000 4 N -0.000007 -0.000007 0.000015 5 N 0.000004 0.000004 -0.000008 6 N -0.018939 -0.018939 -0.018241 7 H 0.000061 0.000061 0.000468 8 H 0.000000 0.000000 0.000000 9 H 0.000091 0.000091 0.000043 10 C 0.000000 0.000000 -0.000001 11 H 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 18 C 0.377192 0.377192 0.380355 19 H 0.601871 -0.022495 -0.020845 20 H -0.022495 0.601871 -0.020845 21 H -0.020845 -0.020845 0.593883 Mulliken atomic charges: 1 1 B 0.303418 2 B 0.303418 3 B 0.303418 4 N -0.362430 5 N -0.362430 6 N -0.362430 7 H -0.070746 8 H -0.070746 9 H -0.070746 10 C -0.130225 11 H 0.085266 12 H 0.089451 13 H 0.085266 14 C -0.130225 15 H 0.085266 16 H 0.085266 17 H 0.089451 18 C -0.130225 19 H 0.085266 20 H 0.085266 21 H 0.089451 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.232673 2 B 0.232673 3 B 0.232673 4 N -0.362430 5 N -0.362430 6 N -0.362430 10 C 0.129758 14 C 0.129758 18 C 0.129758 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1389.2365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.0373 YY= -49.0373 ZZ= -51.1507 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7045 YY= 0.7045 ZZ= -1.4089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4769 YYY= 11.8915 ZZZ= 0.0000 XYY= -0.4769 XXY= -11.8915 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -841.6582 YYYY= -841.6582 ZZZZ= -61.4462 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -280.5527 XXZZ= -150.8884 YYZZ= -150.8884 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.119882559379D+02 E-N=-1.649585837607D+03 KE= 3.500774127591D+02 Symmetry A' KE= 3.351630906971D+02 Symmetry A" KE= 1.491432206198D+01 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 4185 LenC2= 454 LenP2D= 3318. LDataN: DoStor=T MaxTD1= 3 Len= 28 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000072638 0.000040783 0.000000000 2 5 0.000001000 -0.000083298 0.000000000 3 5 0.000071638 0.000042515 0.000000000 4 7 -0.000041297 0.000192460 0.000000000 5 7 -0.000146027 -0.000131995 0.000000000 6 7 0.000187324 -0.000060466 0.000000000 7 1 -0.000026633 0.000014628 0.000000000 8 1 0.000000648 -0.000030379 0.000000000 9 1 0.000025985 0.000015750 0.000000000 10 6 0.000015355 0.000012831 0.000000000 11 1 -0.000005168 -0.000015877 0.000033573 12 1 -0.000001397 -0.000018463 0.000000000 13 1 -0.000005168 -0.000015877 -0.000033573 14 6 -0.000018789 0.000006882 0.000000000 15 1 0.000016334 0.000003463 -0.000033573 16 1 0.000016334 0.000003463 0.000033573 17 1 0.000016688 0.000008022 0.000000000 18 6 0.000003434 -0.000019713 0.000000000 19 1 -0.000011166 0.000012414 -0.000033573 20 1 -0.000011166 0.000012414 0.000033573 21 1 -0.000015291 0.000010441 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192460 RMS 0.000048875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094941 RMS 0.000029588 Search for a local minimum. Step number 1 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 115 IAlg= 4 N= 57 NDim= 57 NE2= 585373 trying DSYEV. Eigenvalues --- 0.00258 0.00258 0.00258 0.01115 0.01174 Eigenvalues --- 0.01174 0.01698 0.01698 0.01719 0.01720 Eigenvalues --- 0.01742 0.01742 0.07073 0.07073 0.07073 Eigenvalues --- 0.07142 0.07142 0.07142 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.23500 0.23502 0.23502 0.25000 0.25000 Eigenvalues --- 0.25000 0.26918 0.26918 0.26918 0.31515 Eigenvalues --- 0.31515 0.31515 0.33080 0.33080 0.33080 Eigenvalues --- 0.33080 0.33080 0.33080 0.33419 0.33419 Eigenvalues --- 0.33419 0.37059 0.37059 0.39372 0.39951 Eigenvalues --- 0.39951 0.40381 RFO step: Lambda=-3.18718930D-07 EMin= 2.58248009D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021456 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.31D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71039 0.00003 0.00000 0.00007 0.00007 2.71046 R2 2.72416 -0.00009 0.00000 -0.00024 -0.00024 2.72392 R3 2.21268 0.00003 0.00000 0.00011 0.00011 2.21279 R4 2.72416 -0.00009 0.00000 -0.00024 -0.00024 2.72392 R5 2.71039 0.00003 0.00000 0.00007 0.00007 2.71046 R6 2.21268 0.00003 0.00000 0.00011 0.00011 2.21279 R7 2.71039 0.00003 0.00000 0.00007 0.00007 2.71046 R8 2.72416 -0.00009 0.00000 -0.00024 -0.00024 2.72392 R9 2.21268 0.00003 0.00000 0.00011 0.00011 2.21279 R10 2.85041 0.00002 0.00000 0.00006 0.00006 2.85047 R11 2.85041 0.00002 0.00000 0.00006 0.00006 2.85047 R12 2.85041 0.00002 0.00000 0.00006 0.00006 2.85047 R13 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R14 2.08322 0.00002 0.00000 0.00006 0.00006 2.08328 R15 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R16 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R17 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R18 2.08322 0.00002 0.00000 0.00006 0.00006 2.08328 R19 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R20 2.08911 -0.00003 0.00000 -0.00008 -0.00008 2.08903 R21 2.08322 0.00002 0.00000 0.00006 0.00006 2.08328 A1 2.05962 -0.00002 0.00000 -0.00007 -0.00007 2.05955 A2 2.11421 0.00001 0.00000 0.00002 0.00002 2.11424 A3 2.10935 0.00001 0.00000 0.00005 0.00005 2.10940 A4 2.05962 -0.00002 0.00000 -0.00007 -0.00007 2.05955 A5 2.10935 0.00001 0.00000 0.00005 0.00005 2.10940 A6 2.11421 0.00001 0.00000 0.00002 0.00002 2.11424 A7 2.05962 -0.00002 0.00000 -0.00007 -0.00007 2.05955 A8 2.11421 0.00001 0.00000 0.00002 0.00002 2.11424 A9 2.10935 0.00001 0.00000 0.00005 0.00005 2.10940 A10 2.12917 0.00002 0.00000 0.00007 0.00007 2.12924 A11 2.06710 0.00007 0.00000 0.00027 0.00027 2.06737 A12 2.08692 -0.00009 0.00000 -0.00034 -0.00034 2.08657 A13 2.12917 0.00002 0.00000 0.00007 0.00007 2.12924 A14 2.08692 -0.00009 0.00000 -0.00034 -0.00034 2.08657 A15 2.06710 0.00007 0.00000 0.00027 0.00027 2.06737 A16 2.12917 0.00002 0.00000 0.00007 0.00007 2.12924 A17 2.06710 0.00007 0.00000 0.00027 0.00027 2.06737 A18 2.08692 -0.00009 0.00000 -0.00034 -0.00034 2.08657 A19 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A20 1.91372 0.00000 0.00000 -0.00002 -0.00002 1.91370 A21 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A22 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 A23 1.89052 -0.00003 0.00000 -0.00019 -0.00019 1.89034 A24 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 A25 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A26 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A27 1.91372 0.00000 0.00000 -0.00002 -0.00002 1.91370 A28 1.89052 -0.00003 0.00000 -0.00019 -0.00019 1.89034 A29 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 A30 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 A31 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A32 1.92816 0.00003 0.00000 0.00019 0.00019 1.92835 A33 1.91372 0.00000 0.00000 -0.00002 -0.00002 1.91370 A34 1.89052 -0.00003 0.00000 -0.00019 -0.00019 1.89034 A35 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 A36 1.90138 -0.00001 0.00000 -0.00009 -0.00009 1.90129 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 1.04578 0.00000 0.00000 0.00000 0.00000 1.04579 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 -1.04578 0.00000 0.00000 0.00000 0.00000 -1.04579 D28 -2.09581 0.00000 0.00000 0.00000 0.00000 -2.09580 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.09581 0.00000 0.00000 0.00000 0.00000 2.09580 D31 2.09581 0.00000 0.00000 0.00000 0.00000 2.09580 D32 -2.09581 0.00000 0.00000 0.00000 0.00000 -2.09580 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -1.04578 0.00000 0.00000 0.00000 0.00000 -1.04579 D35 1.04578 0.00000 0.00000 0.00000 0.00000 1.04579 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -1.04578 0.00000 0.00000 0.00000 0.00000 -1.04579 D38 1.04578 0.00000 0.00000 0.00000 0.00000 1.04579 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 2.09581 0.00000 0.00000 0.00000 0.00000 2.09580 D41 -2.09581 0.00000 0.00000 0.00000 0.00000 -2.09580 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000638 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-1.593595D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4416 -DE/DX = -0.0001 ! ! R3 R(1,9) 1.1709 -DE/DX = 0.0 ! ! R4 R(2,4) 1.4416 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.4343 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1709 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4343 -DE/DX = 0.0 ! ! R8 R(3,5) 1.4416 -DE/DX = -0.0001 ! ! R9 R(3,8) 1.1709 -DE/DX = 0.0 ! ! R10 R(4,10) 1.5084 -DE/DX = 0.0 ! ! R11 R(5,14) 1.5084 -DE/DX = 0.0 ! ! R12 R(6,18) 1.5084 -DE/DX = 0.0 ! ! R13 R(10,11) 1.1055 -DE/DX = 0.0 ! ! R14 R(10,12) 1.1024 -DE/DX = 0.0 ! ! R15 R(10,13) 1.1055 -DE/DX = 0.0 ! ! R16 R(14,15) 1.1055 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1055 -DE/DX = 0.0 ! ! R18 R(14,17) 1.1024 -DE/DX = 0.0 ! ! R19 R(18,19) 1.1055 -DE/DX = 0.0 ! ! R20 R(18,20) 1.1055 -DE/DX = 0.0 ! ! R21 R(18,21) 1.1024 -DE/DX = 0.0 ! ! A1 A(5,1,6) 118.0075 -DE/DX = 0.0 ! ! A2 A(5,1,9) 121.1354 -DE/DX = 0.0 ! ! A3 A(6,1,9) 120.857 -DE/DX = 0.0 ! ! A4 A(4,2,6) 118.0075 -DE/DX = 0.0 ! ! A5 A(4,2,7) 120.857 -DE/DX = 0.0 ! ! A6 A(6,2,7) 121.1354 -DE/DX = 0.0 ! ! A7 A(4,3,5) 118.0075 -DE/DX = 0.0 ! ! A8 A(4,3,8) 121.1354 -DE/DX = 0.0 ! ! A9 A(5,3,8) 120.857 -DE/DX = 0.0 ! ! A10 A(2,4,3) 121.9925 -DE/DX = 0.0 ! ! A11 A(2,4,10) 118.4361 -DE/DX = 0.0001 ! ! A12 A(3,4,10) 119.5715 -DE/DX = -0.0001 ! ! A13 A(1,5,3) 121.9925 -DE/DX = 0.0 ! ! A14 A(1,5,14) 119.5715 -DE/DX = -0.0001 ! ! A15 A(3,5,14) 118.4361 -DE/DX = 0.0001 ! ! A16 A(1,6,2) 121.9925 -DE/DX = 0.0 ! ! A17 A(1,6,18) 118.4361 -DE/DX = 0.0001 ! ! A18 A(2,6,18) 119.5715 -DE/DX = -0.0001 ! ! A19 A(4,10,11) 110.4752 -DE/DX = 0.0 ! ! A20 A(4,10,12) 109.6481 -DE/DX = 0.0 ! ! A21 A(4,10,13) 110.4752 -DE/DX = 0.0 ! ! A22 A(11,10,12) 108.9413 -DE/DX = 0.0 ! ! A23 A(11,10,13) 108.3191 -DE/DX = 0.0 ! ! A24 A(12,10,13) 108.9413 -DE/DX = 0.0 ! ! A25 A(5,14,15) 110.4752 -DE/DX = 0.0 ! ! A26 A(5,14,16) 110.4752 -DE/DX = 0.0 ! ! A27 A(5,14,17) 109.6481 -DE/DX = 0.0 ! ! A28 A(15,14,16) 108.3191 -DE/DX = 0.0 ! ! A29 A(15,14,17) 108.9413 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.9413 -DE/DX = 0.0 ! ! A31 A(6,18,19) 110.4752 -DE/DX = 0.0 ! ! A32 A(6,18,20) 110.4752 -DE/DX = 0.0 ! ! A33 A(6,18,21) 109.6481 -DE/DX = 0.0 ! ! A34 A(19,18,20) 108.3191 -DE/DX = 0.0 ! ! A35 A(19,18,21) 108.9413 -DE/DX = 0.0 ! ! A36 A(20,18,21) 108.9413 -DE/DX = 0.0 ! ! D1 D(6,1,5,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,5,14) 180.0 -DE/DX = 0.0 ! ! D3 D(9,1,5,3) 180.0 -DE/DX = 0.0 ! ! D4 D(9,1,5,14) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(5,1,6,18) 180.0 -DE/DX = 0.0 ! ! D7 D(9,1,6,2) 180.0 -DE/DX = 0.0 ! ! D8 D(9,1,6,18) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,4,3) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,4,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,3) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,4,10) 0.0 -DE/DX = 0.0 ! ! D13 D(4,2,6,1) 0.0 -DE/DX = 0.0 ! ! D14 D(4,2,6,18) 180.0 -DE/DX = 0.0 ! ! D15 D(7,2,6,1) 180.0 -DE/DX = 0.0 ! ! D16 D(7,2,6,18) 0.0 -DE/DX = 0.0 ! ! D17 D(5,3,4,2) 0.0 -DE/DX = 0.0 ! ! D18 D(5,3,4,10) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,2) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,10) 0.0 -DE/DX = 0.0 ! ! D21 D(4,3,5,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,3,5,14) 180.0 -DE/DX = 0.0 ! ! D23 D(8,3,5,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,3,5,14) 0.0 -DE/DX = 0.0 ! ! D25 D(2,4,10,11) 59.9191 -DE/DX = 0.0 ! ! D26 D(2,4,10,12) 180.0 -DE/DX = 0.0 ! ! D27 D(2,4,10,13) -59.9191 -DE/DX = 0.0 ! ! D28 D(3,4,10,11) -120.0809 -DE/DX = 0.0 ! ! D29 D(3,4,10,12) 0.0 -DE/DX = 0.0 ! ! D30 D(3,4,10,13) 120.0809 -DE/DX = 0.0 ! ! D31 D(1,5,14,15) 120.0809 -DE/DX = 0.0 ! ! D32 D(1,5,14,16) -120.0809 -DE/DX = 0.0 ! ! D33 D(1,5,14,17) 0.0 -DE/DX = 0.0 ! ! D34 D(3,5,14,15) -59.9191 -DE/DX = 0.0 ! ! D35 D(3,5,14,16) 59.9191 -DE/DX = 0.0 ! ! D36 D(3,5,14,17) 180.0 -DE/DX = 0.0 ! ! D37 D(1,6,18,19) -59.9191 -DE/DX = 0.0 ! ! D38 D(1,6,18,20) 59.9191 -DE/DX = 0.0 ! ! D39 D(1,6,18,21) 180.0 -DE/DX = 0.0 ! ! D40 D(2,6,18,19) 120.0809 -DE/DX = 0.0 ! ! D41 D(2,6,18,20) -120.0809 -DE/DX = 0.0 ! ! D42 D(2,6,18,21) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 1.138517 0.901379 0.000000 2 5 0 -1.349876 0.535295 0.000000 3 5 0 0.211359 -1.436674 0.000000 4 7 0 -1.113293 -0.886723 0.000000 5 7 0 1.324571 -0.520778 0.000000 6 7 0 -0.211278 1.407501 0.000000 7 1 0 -2.439964 0.962741 0.000000 8 1 0 0.386223 -2.594441 0.000000 9 1 0 2.053740 1.631700 0.000000 10 6 0 -2.303816 -1.812917 0.000000 11 1 0 -2.927784 -1.640656 -0.896182 12 1 0 -1.958883 -2.859955 0.000000 13 1 0 -2.927784 -1.640656 0.896182 14 6 0 2.721940 -1.088705 0.000000 15 1 0 2.884742 -1.715207 0.896182 16 1 0 2.884742 -1.715207 -0.896182 17 1 0 3.456235 -0.266465 0.000000 18 6 0 -0.418124 2.901622 0.000000 19 1 0 0.043042 3.355863 0.896182 20 1 0 0.043042 3.355863 -0.896182 21 1 0 -1.497352 3.126420 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.515177 0.000000 3 B 2.515177 2.515177 0.000000 4 N 2.875406 1.441564 1.434276 0.000000 5 N 1.434276 2.875406 1.441564 2.465177 0.000000 6 N 1.441564 1.434276 2.875406 2.465177 2.465177 7 H 3.579007 1.170898 3.575850 2.276088 4.046301 8 H 3.575850 3.579007 1.170898 2.272631 2.276088 9 H 1.170898 3.575850 3.579007 4.046301 2.272631 10 C 4.383727 2.534582 2.543160 1.508370 3.851599 11 H 4.878513 2.833320 3.270928 2.159615 4.487738 12 H 4.872527 3.449437 2.595318 2.146780 4.031479 13 H 4.878513 2.833320 3.270928 2.159615 4.487738 14 C 2.543160 4.383727 2.534582 3.840548 1.508370 15 H 3.270928 4.878513 2.833320 4.180169 2.159615 16 H 3.270928 4.878513 2.833320 4.180169 2.159615 17 H 2.595318 4.872527 3.449437 4.611432 2.146780 18 C 2.534582 2.543160 4.383727 3.851599 3.840548 19 H 2.833320 3.270928 4.878513 4.487738 4.180169 20 H 2.833320 3.270928 4.878513 4.487738 4.180169 21 H 3.449437 2.595318 4.872527 4.031479 4.611432 6 7 8 9 10 6 N 0.000000 7 H 2.272631 0.000000 8 H 4.046301 4.543224 0.000000 9 H 2.276088 4.543224 4.543224 0.000000 10 C 3.840548 2.778995 2.801267 5.554609 0.000000 11 H 4.180169 2.796210 3.563074 6.027192 1.105510 12 H 4.611432 3.852849 2.360090 6.022965 1.102391 13 H 4.180169 2.796210 3.563074 6.027192 1.105510 14 C 3.851599 5.554609 2.778995 2.801267 5.077668 15 H 4.487738 6.027192 2.796210 3.563074 5.266291 16 H 4.487738 6.027192 2.796210 3.563074 5.266291 17 H 4.031479 6.022965 3.852849 2.360090 5.964034 18 C 1.508370 2.801267 5.554609 2.778995 5.077668 19 H 2.159615 3.563074 6.027192 2.796210 5.746928 20 H 2.159615 3.563074 6.027192 2.796210 5.746928 21 H 2.146780 2.360090 6.022965 3.852849 5.004741 11 12 13 14 15 11 H 0.000000 12 H 1.796831 0.000000 13 H 1.792364 1.796831 0.000000 14 C 5.746928 5.004741 5.746928 0.000000 15 H 6.083057 5.057103 5.813004 1.105510 0.000000 16 H 5.813004 5.057103 6.083057 1.105510 1.792364 17 H 6.591452 6.004140 6.591452 1.102391 1.796831 18 C 5.266291 5.964034 5.266291 5.077668 5.746928 19 H 6.083057 6.591452 5.813004 5.266291 5.813004 20 H 5.813004 6.591452 6.083057 5.266291 6.083057 21 H 5.057103 6.004140 5.057103 5.964034 6.591452 16 17 18 19 20 16 H 0.000000 17 H 1.796831 0.000000 18 C 5.746928 5.004741 0.000000 19 H 6.083057 5.057103 1.105510 0.000000 20 H 5.813004 5.057103 1.105510 1.792364 0.000000 21 H 6.591452 6.004140 1.102391 1.796831 1.796831 21 21 H 0.000000 Stoichiometry C3H12B3N3 Framework group C3H[SGH(C3H6B3N3),X(H6)] Deg. of freedom 12 Full point group C3H NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.004251 -1.452132 0.000000 2 5 0 -1.259709 0.722384 0.000000 3 5 0 1.255458 0.729748 0.000000 4 7 0 0.000000 1.423270 0.000000 5 7 0 1.232588 -0.711635 0.000000 6 7 0 -1.232588 -0.711635 0.000000 7 1 0 -2.273205 1.308753 0.000000 8 1 0 2.270016 1.314277 0.000000 9 1 0 0.003189 -2.623030 0.000000 10 6 0 -0.017242 2.931542 0.000000 11 1 0 -0.540729 3.312293 0.896182 12 1 0 1.016658 3.314056 0.000000 13 1 0 -0.540729 3.312293 -0.896182 14 6 0 2.547411 -1.450839 0.000000 15 1 0 3.138894 -1.187862 -0.896182 16 1 0 3.138894 -1.187862 0.896182 17 1 0 2.361728 -2.537480 0.000000 18 6 0 -2.530169 -1.480703 0.000000 19 1 0 -2.598165 -2.124431 -0.896182 20 1 0 -2.598165 -2.124431 0.896182 21 1 0 -3.378386 -0.776576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6871417 1.6871417 0.8574731 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|LANL2MB|C3H12B3N3|JC808|11-Mar-2011|0| |# opt b3lyp/lanl2mb geom=connectivity||N-borazine initial optmisation ||0,1|B,1.13851722,0.90137901,0.|B,-1.3498757318,0.535295329,0.|B,0.21 13585118,-1.4366743413,0.|N,-1.11329282,-0.88672314,0.|N,1.3245711747, -0.5207782951,0.|N,-0.2112783547,1.4075014328,0.|H,-2.43996384,0.96274 132,0.|H,0.386223479,-2.5944413309,0.|H,2.053740361,1.6317000086,0.|C, -2.3038163,-1.81291698,0.|H,-2.92778404,-1.64065603,-0.89618215|H,-1.9 5888339,-2.85995459,0.|H,-2.92778404,-1.64065603,0.89618215|C,2.721940 309,-1.0887049526,0.|H,2.8847418202,-1.7152073416,0.89618215|H,2.88474 18202,-1.7152073416,-0.89618215|H,3.456235023,-0.2664654849,0.|C,-0.41 8124009,2.9016219303,0.|H,0.0430422198,3.3558633693,0.89618215|H,0.043 0422198,3.3558633693,-0.89618215|H,-1.497351633,3.1264200727,0.||Versi on=IA32W-G09RevB.01|State=1-A'|HF=-356.1459828|RMSD=9.772e-009|RMSF=4. 888e-005|Dipole=0.,0.,0.|Quadrupole=0.5237549,0.5237549,-1.0475099,0., 0.,0.|PG=C03H [SGH(C3H6B3N3),X(H6)]||@ BETTER TO HUNT IN FIELDS, FOR HEALTH UNBOUGHT THAN FEE THE DOCTOR FOR A NAUSEOUS DRAUGHT. THE WISE, FOR CURE, ON EXERCISE DEPEND; GOD NEVER MADE HIS WORK FOR MAN TO MEND. -- JOHN DRYDEN (1631-1700) Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 14:30:10 2011.