Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_b01/g09/l1.exe /home/scan-user-1/run/41254/Gau-19992.inp -scrdir=/home/scan-user-1/run/41254/ Entering Link 1 = /apps/gaussian/g09_b01/g09/l1.exe PID= 19993. 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. 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 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: EM64L-G09RevB.01 12-Aug-2010 14-Mar-2011 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5324845.cx1/rwf ----------------------------------------------------- # freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo) ----------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=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=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- N-borazine freq 2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.00425 -1.45213 0. B -1.25971 0.72239 0. B 1.25546 0.72975 0. N 0. 1.42327 0. N 1.23259 -0.71164 0. N -1.23259 -0.71164 0. H -2.2732 1.30875 0. H 2.27002 1.31428 0. H 0.00319 -2.62303 0. C -0.01724 2.93154 0. H -0.54073 3.31229 0.89618 H 1.01666 3.31406 0. H -0.54073 3.31229 -0.89618 C 2.54741 -1.45084 0. H 3.13889 -1.18786 -0.89618 H 3.13889 -1.18786 0.89618 H 2.36173 -2.53748 0. C -2.53017 -1.4807 0. H -2.59817 -2.12443 -0.89618 H -2.59817 -2.12443 0.89618 H -3.37839 -0.77658 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.004251 -1.452132 0.000000 2 5 0 -1.259709 0.722385 0.000000 3 5 0 1.255458 0.729747 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 -1.187861 -0.896182 16 1 0 3.138894 -1.187861 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 -2.124432 -0.896182 20 1 0 -2.598165 -2.124432 0.896182 21 1 0 -3.378386 -0.776576 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 B 2.515178 0.000000 3 B 2.515177 2.515178 0.000000 4 N 2.875405 1.441564 1.434276 0.000000 5 N 1.434276 2.875406 1.441563 2.465176 0.000000 6 N 1.441564 1.434276 2.875405 2.465176 2.465176 7 H 3.579007 1.170898 3.575851 2.276088 4.046301 8 H 3.575851 3.579008 1.170898 2.272631 2.276088 9 H 1.170898 3.575851 3.579007 4.046301 2.272631 10 C 4.383727 2.534581 2.543161 1.508371 3.851599 11 H 4.878513 2.833319 3.270929 2.159615 4.487738 12 H 4.872527 3.449436 2.595319 2.146780 4.031478 13 H 4.878513 2.833319 3.270929 2.159615 4.487738 14 C 2.543160 4.383727 2.534580 3.840548 1.508371 15 H 3.270928 4.878513 2.833319 4.180168 2.159615 16 H 3.270928 4.878513 2.833319 4.180168 2.159615 17 H 2.595318 4.872528 3.449436 4.611431 2.146781 18 C 2.534581 2.543161 4.383727 3.851599 3.840548 19 H 2.833319 3.270929 4.878513 4.487738 4.180168 20 H 2.833319 3.270929 4.878513 4.487738 4.180168 21 H 3.449436 2.595318 4.872527 4.031478 4.611431 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 4.543225 0.000000 10 C 3.840547 2.778995 2.801267 5.554610 0.000000 11 H 4.180168 2.796210 3.563074 6.027192 1.105510 12 H 4.611431 3.852848 2.360089 6.022965 1.102391 13 H 4.180168 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 2.796209 3.563074 5.266291 16 H 4.487738 6.027192 2.796209 3.563074 5.266291 17 H 4.031478 6.022965 3.852849 2.360090 5.964034 18 C 1.508371 2.801267 5.554610 2.778995 5.077668 19 H 2.159615 3.563075 6.027192 2.796209 5.746928 20 H 2.159615 3.563075 6.027192 2.796209 5.746928 21 H 2.146780 2.360089 6.022965 3.852849 5.004741 11 12 13 14 15 11 H 0.000000 12 H 1.796830 0.000000 13 H 1.792364 1.796830 0.000000 14 C 5.746928 5.004741 5.746928 0.000000 15 H 6.083057 5.057102 5.813004 1.105510 0.000000 16 H 5.813004 5.057102 6.083057 1.105510 1.792364 17 H 6.591452 6.004139 6.591452 1.102391 1.796831 18 C 5.266291 5.964034 5.266291 5.077668 5.746927 19 H 6.083058 6.591452 5.813005 5.266291 5.813004 20 H 5.813005 6.591452 6.083058 5.266291 6.083057 21 H 5.057103 6.004139 5.057103 5.964034 6.591452 16 17 18 19 20 16 H 0.000000 17 H 1.796831 0.000000 18 C 5.746927 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 0.722385 0.000000 3 5 0 1.255458 0.729747 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 -1.187861 -0.896182 16 1 0 3.138894 -1.187861 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 -2.124432 -0.896182 20 1 0 -2.598165 -2.124432 0.896182 21 1 0 -3.378386 -0.776576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6871421 1.6871421 0.8574733 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 131072 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 411.9882900160 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=2448724. 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 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 57 NOA= 33 NOB= 33 NVA= 24 NVB= 24 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 4185 LenC2= 454 LenP2D= 3318. LDataN: DoStor=T MaxTD1= 3 Len= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 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=2172920. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=4. 21 vectors produced by pass 0 Test12= 3.77D-15 4.76D-09 XBig12= 4.53D+01 3.16D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.77D-15 4.76D-09 XBig12= 6.00D+00 6.47D-01. 21 vectors produced by pass 2 Test12= 3.77D-15 4.76D-09 XBig12= 1.04D-01 9.14D-02. 21 vectors produced by pass 3 Test12= 3.77D-15 4.76D-09 XBig12= 8.37D-04 5.58D-03. 21 vectors produced by pass 4 Test12= 3.77D-15 4.76D-09 XBig12= 7.61D-07 1.52D-04. 11 vectors produced by pass 5 Test12= 3.77D-15 4.76D-09 XBig12= 5.74D-10 4.69D-06. 5 vectors produced by pass 6 Test12= 3.77D-15 4.76D-09 XBig12= 6.06D-13 1.23D-07. Inverted reduced A of dimension 121 with in-core refinement. Isotropic polarizability for W= 0.000000 51.69 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') (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 Molecular Orbital Coefficients: 1 2 3 4 5 (A')--O (E')--O (E')--O (E')--O (E')--O Eigenvalues -- -14.13523 -14.13501 -14.13501 -10.04720 -10.04720 1 1 B 1S 0.00076 0.00046 0.00036 -0.00007 0.00001 2 2S -0.00872 -0.00496 -0.00386 0.00026 -0.00007 3 2PX -0.00004 -0.00500 0.00620 -0.00017 -0.00069 4 2PY -0.00394 -0.00237 -0.00186 -0.00007 -0.00002 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 B 1S 0.00076 -0.00054 0.00021 0.00003 -0.00007 7 2S -0.00872 0.00582 -0.00236 -0.00007 0.00026 8 2PX -0.00339 0.00386 0.00274 -0.00030 -0.00015 9 2PY 0.00200 0.00109 0.00700 -0.00062 -0.00015 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 B 1S 0.00076 0.00009 -0.00058 0.00005 0.00006 12 2S -0.00872 -0.00086 0.00623 -0.00019 -0.00019 13 2PX 0.00343 -0.00357 -0.00320 0.00024 -0.00030 14 2PY 0.00194 0.00703 -0.00043 -0.00046 0.00039 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.57273 -0.63259 -0.50608 0.00060 -0.00010 17 2S 0.02296 -0.02425 -0.01940 -0.00468 0.00076 18 2PX 0.00003 0.00000 -0.00006 0.00002 -0.00012 19 2PY -0.00144 0.00021 0.00018 -0.00410 0.00071 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S 0.57273 0.75457 -0.29480 -0.00022 0.00057 22 2S 0.02296 0.02893 -0.01130 0.00168 -0.00443 23 2PX -0.00126 -0.00025 0.00007 0.00120 -0.00342 24 2PY 0.00070 0.00008 -0.00007 -0.00080 0.00189 25 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 N 1S 0.57273 -0.12198 0.80088 -0.00038 -0.00047 27 2S 0.02296 -0.00468 0.03070 0.00300 0.00368 28 2PX 0.00124 -0.00002 0.00022 -0.00225 -0.00279 29 2PY 0.00074 -0.00007 0.00016 -0.00143 -0.00156 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 H 1S 0.00052 -0.00029 0.00010 -0.00009 -0.00012 32 8 H 1S 0.00052 0.00006 -0.00030 0.00015 -0.00002 33 9 H 1S 0.00052 0.00023 0.00020 -0.00006 0.00014 34 10 C 1S 0.00033 -0.00035 -0.00028 0.79730 -0.13537 35 2S -0.00324 0.00361 0.00285 0.03581 -0.00608 36 2PX -0.00006 0.00004 0.00022 0.00000 -0.00001 37 2PY 0.00282 -0.00307 -0.00246 0.00054 -0.00009 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00015 -0.00020 -0.00017 -0.00731 0.00124 40 12 H 1S 0.00021 -0.00045 -0.00027 -0.00733 0.00124 41 13 H 1S 0.00015 -0.00020 -0.00017 -0.00731 0.00124 42 14 C 1S 0.00033 0.00042 -0.00017 -0.28142 0.75817 43 2S -0.00324 -0.00427 0.00170 -0.01264 0.03405 44 2PX 0.00248 0.00328 -0.00120 -0.00017 0.00044 45 2PY -0.00136 -0.00165 0.00078 0.00009 -0.00026 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00015 0.00025 -0.00009 0.00258 -0.00696 48 16 H 1S 0.00015 0.00025 -0.00009 0.00258 -0.00696 49 17 H 1S 0.00021 0.00046 -0.00025 0.00259 -0.00697 50 18 C 1S 0.00033 -0.00007 0.00045 -0.51589 -0.62280 51 2S -0.00324 0.00067 -0.00455 -0.02317 -0.02797 52 2PX -0.00241 0.00043 -0.00329 0.00031 0.00036 53 2PY -0.00147 0.00045 -0.00207 0.00017 0.00021 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00015 -0.00005 0.00026 0.00473 0.00571 56 20 H 1S 0.00015 -0.00005 0.00026 0.00473 0.00571 57 21 H 1S 0.00021 -0.00001 0.00052 0.00474 0.00573 6 7 8 9 10 (A')--O (E')--O (E')--O (A')--O (A')--O Eigenvalues -- -10.04719 -6.54010 -6.54010 -6.53952 -0.84798 1 1 B 1S 0.00011 -0.39536 0.70300 0.57084 -0.06954 2 2S -0.00042 -0.01983 0.03526 0.02631 0.10167 3 2PX 0.00007 -0.00020 -0.00008 0.00002 0.00027 4 2PY 0.00006 -0.00116 0.00208 -0.00132 0.04476 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 B 1S 0.00011 -0.41114 -0.69389 0.57084 -0.06954 7 2S -0.00042 -0.02062 -0.03480 0.02631 0.10167 8 2PX 0.00002 -0.00114 -0.00170 -0.00115 0.03863 9 2PY -0.00009 0.00046 0.00114 0.00064 -0.02262 10 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 B 1S 0.00011 0.80649 -0.00911 0.57084 -0.06954 12 2S -0.00042 0.04045 -0.00046 0.02631 0.10167 13 2PX -0.00009 -0.00207 -0.00008 0.00113 -0.03890 14 2PY 0.00003 -0.00116 0.00020 0.00067 -0.02215 15 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 N 1S 0.00045 0.00017 -0.00033 0.00042 -0.12081 17 2S -0.00354 -0.00353 0.00615 -0.00856 0.40217 18 2PX 0.00000 -0.00434 -0.00245 0.00002 -0.00011 19 2PY -0.00288 0.00072 -0.00136 0.00190 -0.01076 20 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 N 1S 0.00045 0.00020 0.00032 0.00042 -0.12081 22 2S -0.00354 -0.00356 -0.00613 -0.00856 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0.00000 0.00000 43 2S 0.00000 0.00003 0.00008 0.00001 0.00000 44 2PX 0.00000 0.00010 0.00018 0.00002 0.00000 45 2PY 0.00000 0.00000 0.00001 0.00000 0.00000 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 49 17 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000 50 18 C 1S 0.00000 -0.00057 -0.00265 -0.00092 0.00000 51 2S -0.00048 -0.00193 0.06238 0.02144 0.00000 52 2PX -0.00201 0.05738 0.07691 0.04698 0.00000 53 2PY -0.00070 0.01983 0.04702 -0.00419 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00495 55 19 H 1S 0.00007 -0.00513 -0.00303 -0.00551 -0.00534 56 20 H 1S 0.00007 -0.00513 -0.00303 -0.00551 -0.00534 57 21 H 1S 0.00008 -0.00579 -0.01265 0.00013 0.00000 31 32 33 34 35 31 7 H 1S 0.70055 32 8 H 1S -0.00001 0.70055 33 9 H 1S -0.00001 -0.00001 0.70055 34 10 C 1S 0.00001 0.00001 0.00000 2.06306 35 2S -0.00157 -0.00173 0.00000 -0.05119 0.86590 36 2PX -0.00062 -0.00140 0.00000 0.00000 0.00000 37 2PY -0.00114 -0.00101 0.00000 0.00000 0.00000 38 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 11 H 1S 0.00009 0.00006 0.00000 -0.00598 0.11168 40 12 H 1S 0.00004 0.00047 0.00000 -0.00603 0.11170 41 13 H 1S 0.00009 0.00006 0.00000 -0.00598 0.11168 42 14 C 1S 0.00000 0.00001 0.00001 0.00000 0.00000 43 2S 0.00000 -0.00157 -0.00173 0.00000 0.00000 44 2PX 0.00000 -0.00013 -0.00215 0.00000 0.00000 45 2PY 0.00000 -0.00163 -0.00026 0.00000 0.00000 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00009 0.00006 0.00000 0.00000 48 16 H 1S 0.00000 0.00009 0.00006 0.00000 0.00000 49 17 H 1S 0.00000 0.00004 0.00047 0.00000 0.00000 50 18 C 1S 0.00001 0.00000 0.00001 0.00000 0.00000 51 2S -0.00173 0.00000 -0.00157 0.00000 0.00000 52 2PX -0.00006 0.00000 -0.00189 0.00000 0.00000 53 2PY -0.00235 0.00000 0.00013 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00006 0.00000 0.00009 0.00000 0.00000 56 20 H 1S 0.00006 0.00000 0.00009 0.00000 0.00000 57 21 H 1S 0.00047 0.00000 0.00004 0.00000 0.00000 36 37 38 39 40 36 2PX 0.69012 37 2PY 0.00000 0.54493 38 2PZ 0.00000 0.00000 0.67980 39 11 H 1S 0.06256 0.02689 0.18204 0.60187 40 12 H 1S 0.24603 0.02865 0.00000 -0.02084 0.59388 41 13 H 1S 0.06256 0.02689 0.18204 -0.02249 -0.02084 42 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 2S 0.00000 0.00000 0.00000 0.00000 0.00000 44 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 13 H 1S 0.60187 42 14 C 1S 0.00000 2.06306 43 2S 0.00000 -0.05119 0.86590 44 2PX 0.00000 0.00000 0.00000 0.58112 45 2PY 0.00000 0.00000 0.00000 0.00000 0.65394 46 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 -0.00598 0.11168 0.07152 0.01793 48 16 H 1S 0.00000 -0.00598 0.11168 0.07152 0.01793 49 17 H 1S 0.00000 -0.00603 0.11170 0.01005 0.26463 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 2PZ 0.67980 47 15 H 1S 0.18204 0.60187 48 16 H 1S 0.18204 -0.02249 0.60187 49 17 H 1S 0.00000 -0.02084 -0.02084 0.59388 50 18 C 1S 0.00000 0.00000 0.00000 0.00000 2.06306 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05119 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 19 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00598 56 20 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00598 57 21 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00603 51 52 53 54 55 51 2S 0.86590 52 2PX 0.00000 0.58134 53 2PY 0.00000 0.00000 0.65371 54 2PZ 0.00000 0.00000 0.00000 0.67980 55 19 H 1S 0.11168 0.00010 0.08936 0.18204 0.60187 56 20 H 1S 0.11168 0.00010 0.08936 0.18204 -0.02249 57 21 H 1S 0.11170 0.15595 0.11874 0.00000 -0.02084 56 57 56 20 H 1S 0.60187 57 21 H 1S -0.02084 0.59388 Gross orbital populations: 1 1 1 B 1S 1.98710 2 2S 0.83232 3 2PX 0.58865 4 2PY 0.77617 5 2PZ 0.51235 6 2 B 1S 1.98710 7 2S 0.83232 8 2PX 0.73005 9 2PY 0.63477 10 2PZ 0.51235 11 3 B 1S 1.98710 12 2S 0.83232 13 2PX 0.72853 14 2PY 0.63629 15 2PZ 0.51235 16 4 N 1S 1.99372 17 2S 1.52263 18 2PX 1.27587 19 2PY 1.09454 20 2PZ 1.47566 21 5 N 1S 1.99372 22 2S 1.52263 23 2PX 1.13834 24 2PY 1.23208 25 2PZ 1.47566 26 6 N 1S 1.99372 27 2S 1.52263 28 2PX 1.14142 29 2PY 1.22900 30 2PZ 1.47566 31 7 H 1S 1.07075 32 8 H 1S 1.07075 33 9 H 1S 1.07075 34 10 C 1S 1.99009 35 2S 1.20480 36 2PX 1.05090 37 2PY 0.83722 38 2PZ 1.04722 39 11 H 1S 0.91473 40 12 H 1S 0.91055 41 13 H 1S 0.91473 42 14 C 1S 1.99009 43 2S 1.20480 44 2PX 0.89045 45 2PY 0.99767 46 2PZ 1.04722 47 15 H 1S 0.91473 48 16 H 1S 0.91473 49 17 H 1S 0.91055 50 18 C 1S 1.99009 51 2S 1.20480 52 2PX 0.89083 53 2PY 0.99729 54 2PZ 1.04722 55 19 H 1S 0.91473 56 20 H 1S 0.91473 57 21 H 1S 0.91055 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 -0.015114 -0.015114 5 N 0.423050 -0.007408 0.415478 -0.015114 6.321810 -0.015114 6 N 0.415478 0.423050 -0.007408 -0.015114 -0.015114 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 APT atomic charges: 1 1 B 0.683841 2 B 0.683847 3 B 0.683849 4 N -0.771609 5 N -0.771594 6 N -0.771589 7 H -0.131199 8 H -0.131198 9 H -0.131200 10 C 0.225415 11 H -0.010884 12 H 0.015280 13 H -0.010884 14 C 0.225424 15 H -0.010884 16 H -0.010884 17 H 0.015278 18 C 0.225416 19 H -0.010884 20 H -0.010884 21 H 0.015282 Sum of APT charges= -0.00006 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 B 0.552641 2 B 0.552648 3 B 0.552650 4 N -0.771609 5 N -0.771594 6 N -0.771589 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.218927 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.218934 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C 0.218931 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= -0.00006 Electronic spatial extent (au): = 1389.2362 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= -49.0372 YY= -49.0372 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= -841.6581 YYYY= -841.6581 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= 4.119882900160D+02 E-N=-1.649585906087D+03 KE= 3.500774140485D+02 Symmetry A' KE= 3.351630922860D+02 Symmetry A" KE= 1.491432176255D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (A')--O -14.135234 21.631043 2 (E')--O -14.135012 21.640016 3 (E')--O -14.135012 21.640016 4 (E')--O -10.047196 15.583800 5 (E')--O -10.047196 15.583800 6 (A')--O -10.047192 15.583947 7 (E')--O -6.540098 10.561349 8 (E')--O -6.540098 10.561349 9 (A')--O -6.539515 10.580716 10 (A')--O -0.847983 1.681458 11 (E')--O -0.808335 1.712802 12 (E')--O -0.808335 1.712802 13 (A')--O -0.655710 1.327378 14 (E')--O -0.618959 1.509043 15 (E')--O -0.618959 1.509043 16 (E')--O -0.481993 1.232628 17 (E')--O -0.481993 1.232628 18 (A')--O -0.430394 1.227223 19 (A')--O -0.427864 1.098366 20 (A")--O -0.398759 0.977886 21 (E")--O -0.390590 0.985995 22 (E")--O -0.390590 0.985995 23 (E')--O -0.363202 1.276963 24 (E')--O -0.363202 1.276963 25 (A')--O -0.342232 1.005176 26 (E')--O -0.336284 1.260948 27 (E')--O -0.336284 1.260948 28 (A')--O -0.311851 1.347221 29 (A")--O -0.268702 1.269083 30 (E')--O -0.263440 1.271960 31 (E')--O -0.263440 1.271960 32 (E")--O -0.182283 1.619101 33 (E")--O -0.182283 1.619101 34 (E")--V 0.128021 1.550059 35 (E")--V 0.128021 1.550059 36 (A")--V 0.241516 1.941197 37 (A')--V 0.275540 3.004765 38 (E')--V 0.337130 2.925392 39 (E')--V 0.337130 2.925392 40 (E')--V 0.417492 2.204182 41 (E')--V 0.417492 2.204182 42 (A')--V 0.430458 2.141430 43 (E')--V 0.439707 2.600923 44 (E')--V 0.439707 2.600923 45 (E")--V 0.440217 2.162725 46 (E")--V 0.440217 2.162725 47 (A")--V 0.446509 2.203557 48 (A')--V 0.457101 2.629511 49 (A')--V 0.470030 2.564006 50 (E')--V 0.477019 2.743324 51 (E')--V 0.477019 2.743324 52 (E')--V 0.598400 3.018180 53 (E')--V 0.598400 3.018180 54 (E')--V 0.629032 2.518476 55 (E')--V 0.629032 2.518476 56 (A')--V 0.711270 3.118641 57 (A')--V 0.722021 3.176134 Total kinetic energy from orbitals= 3.500774140485D+02 Exact polarizability: 65.487 0.000 65.486 0.000 0.000 24.083 Approx polarizability: 86.202 0.000 86.202 0.000 0.000 30.098 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: N-borazine freq 2 Storage needed: 11148 in NPA, 13613 in NBO ( 917501585 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99985 -6.50111 2 B 1 S Val( 2S) 0.82795 0.05286 3 B 1 px Val( 2p) 0.58512 0.25761 4 B 1 py Val( 2p) 0.72093 0.25968 5 B 1 pz Val( 2p) 0.49319 0.06601 6 B 2 S Cor( 1S) 1.99985 -6.50111 7 B 2 S Val( 2S) 0.82795 0.05286 8 B 2 px Val( 2p) 0.68758 0.25814 9 B 2 py Val( 2p) 0.61848 0.25916 10 B 2 pz Val( 2p) 0.49319 0.06601 11 B 3 S Cor( 1S) 1.99985 -6.50111 12 B 3 S Val( 2S) 0.82795 0.05286 13 B 3 px Val( 2p) 0.68638 0.26019 14 B 3 py Val( 2p) 0.61968 0.25711 15 B 3 pz Val( 2p) 0.49319 0.06601 16 N 4 S Cor( 1S) 1.99993 -14.05961 17 N 4 S Val( 2S) 1.40452 -0.47834 18 N 4 px Val( 2p) 1.32761 -0.05371 19 N 4 py Val( 2p) 1.13014 -0.03614 20 N 4 pz Val( 2p) 1.49625 -0.11997 21 N 5 S Cor( 1S) 1.99993 -14.05961 22 N 5 S Val( 2S) 1.40452 -0.47834 23 N 5 px Val( 2p) 1.17776 -0.04018 24 N 5 py Val( 2p) 1.27999 -0.04967 25 N 5 pz Val( 2p) 1.49625 -0.11997 26 N 6 S Cor( 1S) 1.99993 -14.05961 27 N 6 S Val( 2S) 1.40452 -0.47834 28 N 6 px Val( 2p) 1.18125 -0.04088 29 N 6 py Val( 2p) 1.27650 -0.04896 30 N 6 pz Val( 2p) 1.49625 -0.11997 31 H 7 S Val( 1S) 1.14247 0.03685 32 H 8 S Val( 1S) 1.14247 0.03685 33 H 9 S Val( 1S) 1.14247 0.03685 34 C 10 S Cor( 1S) 1.99990 -9.99536 35 C 10 S Val( 2S) 1.09667 -0.20381 36 C 10 px Val( 2p) 1.05522 0.00790 37 C 10 py Val( 2p) 0.84917 0.01653 38 C 10 pz Val( 2p) 1.05148 0.00726 39 H 11 S Val( 1S) 0.94110 0.01864 40 H 12 S Val( 1S) 0.93738 0.02212 41 H 13 S Val( 1S) 0.94110 0.01864 42 C 14 S Cor( 1S) 1.99990 -9.99536 43 C 14 S Val( 2S) 1.09667 -0.20381 44 C 14 px Val( 2p) 0.90054 0.01481 45 C 14 py Val( 2p) 1.00385 0.00962 46 C 14 pz Val( 2p) 1.05148 0.00726 47 H 15 S Val( 1S) 0.94110 0.01864 48 H 16 S Val( 1S) 0.94110 0.01864 49 H 17 S Val( 1S) 0.93738 0.02212 50 C 18 S Cor( 1S) 1.99990 -9.99536 51 C 18 S Val( 2S) 1.09667 -0.20381 52 C 18 px Val( 2p) 0.90083 0.01394 53 C 18 py Val( 2p) 1.00357 0.01049 54 C 18 pz Val( 2p) 1.05148 0.00726 55 H 19 S Val( 1S) 0.94110 0.01864 56 H 20 S Val( 1S) 0.94110 0.01864 57 H 21 S Val( 1S) 0.93738 0.02212 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 0.37296 1.99985 2.62719 0.00000 4.62704 B 2 0.37296 1.99985 2.62719 0.00000 4.62704 B 3 0.37296 1.99985 2.62719 0.00000 4.62704 N 4 -0.35845 1.99993 5.35853 0.00000 7.35845 N 5 -0.35845 1.99993 5.35853 0.00000 7.35845 N 6 -0.35845 1.99993 5.35853 0.00000 7.35845 H 7 -0.14247 0.00000 1.14247 0.00000 1.14247 H 8 -0.14247 0.00000 1.14247 0.00000 1.14247 H 9 -0.14247 0.00000 1.14247 0.00000 1.14247 C 10 -0.05245 1.99990 4.05254 0.00000 6.05245 H 11 0.05890 0.00000 0.94110 0.00000 0.94110 H 12 0.06262 0.00000 0.93738 0.00000 0.93738 H 13 0.05890 0.00000 0.94110 0.00000 0.94110 C 14 -0.05245 1.99990 4.05254 0.00000 6.05245 H 15 0.05890 0.00000 0.94110 0.00000 0.94110 H 16 0.05890 0.00000 0.94110 0.00000 0.94110 H 17 0.06262 0.00000 0.93738 0.00000 0.93738 C 18 -0.05245 1.99990 4.05254 0.00000 6.05245 H 19 0.05890 0.00000 0.94110 0.00000 0.94110 H 20 0.05890 0.00000 0.94110 0.00000 0.94110 H 21 0.06262 0.00000 0.93738 0.00000 0.93738 ======================================================================= * Total * 0.00000 17.99905 48.00095 0.00000 66.00000 Natural Population -------------------------------------------------------- Core 17.99905 ( 99.9947% of 18) Valence 48.00095 (100.0020% of 48) Natural Minimal Basis 66.00000 (100.0000% of 66) Natural Rydberg Basis 0.00000 ( 0.0000% of 66) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.83)2p( 1.80) B 2 [core]2S( 0.83)2p( 1.80) B 3 [core]2S( 0.83)2p( 1.80) N 4 [core]2S( 1.40)2p( 3.95) N 5 [core]2S( 1.40)2p( 3.95) N 6 [core]2S( 1.40)2p( 3.95) H 7 1S( 1.14) H 8 1S( 1.14) H 9 1S( 1.14) C 10 [core]2S( 1.10)2p( 2.96) H 11 1S( 0.94) H 12 1S( 0.94) H 13 1S( 0.94) C 14 [core]2S( 1.10)2p( 2.96) H 15 1S( 0.94) H 16 1S( 0.94) H 17 1S( 0.94) C 18 [core]2S( 1.10)2p( 2.96) H 19 1S( 0.94) H 20 1S( 0.94) H 21 1S( 0.94) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 64.22705 1.77295 9 21 0 3 3 3 0.20 2(2) 1.90 64.22705 1.77295 9 21 0 3 3 3 0.20 3(1) 1.80 64.22705 1.77295 9 21 0 3 3 3 0.20 4(2) 1.80 64.22705 1.77295 9 21 0 3 3 3 0.20 5(1) 1.70 65.04236 0.95764 9 24 0 0 0 3 0.17 6(2) 1.70 64.98457 1.01543 9 24 0 0 0 3 0.20 7(3) 1.70 65.04236 0.95764 9 24 0 0 0 3 0.17 8(1) 1.60 65.04236 0.95764 9 24 0 0 0 3 0.17 9(2) 1.60 64.98457 1.01543 9 24 0 0 0 3 0.20 10(3) 1.60 65.04236 0.95764 9 24 0 0 0 3 0.17 Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.400 to 0.450 and the NBO search repeated. Only expected to find 5 hybrids on atom 14, but found 6. PRJTHR will be raised from 0.450 to 0.500 and the NBO search repeated. 11(1) 1.50 63.75733 2.24267 9 24 0 0 1 4 0.98 12(2) 1.50 65.04236 0.95764 9 24 0 0 0 3 0.17 13(3) 1.50 63.73807 2.26193 9 24 0 0 1 4 0.98 14(4) 1.50 63.71880 2.28120 9 24 0 0 1 4 0.98 15(5) 1.50 64.98457 1.01543 9 24 0 0 0 3 0.20 16(6) 1.50 63.75733 2.24267 9 24 0 0 1 4 0.98 17(7) 1.50 65.04236 0.95764 9 24 0 0 0 3 0.17 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 17.99904 ( 99.995% of 18) Valence Lewis 47.04332 ( 98.007% of 48) ================== ============================ Total Lewis 65.04236 ( 98.549% of 66) ----------------------------------------------------- Valence non-Lewis 0.95764 ( 1.451% of 66) Rydberg non-Lewis 0.00000 ( 0.000% of 66) ================== ============================ Total non-Lewis 0.95764 ( 1.451% of 66) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97984) BD ( 1) B 1 - N 5 ( 31.48%) 0.5611* B 1 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 0.7062 0.4213 0.0000 ( 68.52%) 0.8278* N 5 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 -0.6658 -0.4311 0.0000 2. (1.76803) BD ( 2) B 1 - N 5 ( 17.57%) 0.4192* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 82.43%) 0.9079* N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 3. (1.97934) BD ( 1) B 1 - N 6 ( 31.55%) 0.5617* B 1 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 -0.7080 0.4213 0.0000 ( 68.45%) 0.8274* N 6 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 0.6732 -0.4287 0.0000 4. (1.98731) BD ( 1) B 1 - H 9 ( 42.86%) 0.6547* B 1 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 -0.0009 -0.8031 0.0000 ( 57.14%) 0.7559* H 9 s(100.00%) 1.0000 5. (1.97934) BD ( 1) B 2 - N 4 ( 31.55%) 0.5617* B 2 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 0.7188 0.4025 0.0000 ( 68.45%) 0.8274* N 4 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 -0.7079 -0.3687 0.0000 6. (1.97984) BD ( 1) B 2 - N 6 ( 31.48%) 0.5611* B 2 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 0.0118 -0.8223 0.0000 ( 68.52%) 0.8278* N 6 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 -0.0405 0.7922 0.0000 7. (1.76803) BD ( 2) B 2 - N 6 ( 17.57%) 0.4192* B 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 82.43%) 0.9079* N 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 8. (1.98731) BD ( 1) B 2 - H 7 ( 42.86%) 0.6547* B 2 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 -0.6951 0.4024 0.0000 ( 57.14%) 0.7559* H 7 s(100.00%) 1.0000 9. (1.97984) BD ( 1) B 3 - N 4 ( 31.48%) 0.5611* B 3 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 -0.7180 0.4009 0.0000 ( 68.52%) 0.8278* N 4 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 0.7063 -0.3611 0.0000 10. (1.76803) BD ( 2) B 3 - N 4 ( 17.57%) 0.4192* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 82.43%) 0.9079* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 11. (1.97934) BD ( 1) B 3 - N 5 ( 31.55%) 0.5617* B 3 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 -0.0108 -0.8238 0.0000 ( 68.45%) 0.8274* N 5 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 0.0347 0.7974 0.0000 12. (1.98731) BD ( 1) B 3 - H 8 ( 42.86%) 0.6547* B 3 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 0.6960 0.4008 0.0000 ( 57.14%) 0.7559* H 8 s(100.00%) 1.0000 13. (1.97967) BD ( 1) N 4 - C 10 ( 57.23%) 0.7565* N 4 s( 26.62%)p 2.76( 73.38%) -0.0001 0.5160 -0.0069 0.8566 0.0000 ( 42.77%) 0.6540* C 10 s( 23.05%)p 3.34( 76.95%) 0.0001 0.4801 0.0079 -0.8772 0.0000 14. (1.97967) BD ( 1) N 5 - C 14 ( 57.23%) 0.7565* N 5 s( 26.62%)p 2.76( 73.38%) -0.0001 0.5160 0.7453 -0.4223 0.0000 ( 42.77%) 0.6540* C 14 s( 23.05%)p 3.34( 76.95%) 0.0001 0.4801 -0.7636 0.4317 0.0000 15. (1.97967) BD ( 1) N 6 - C 18 ( 57.23%) 0.7565* N 6 s( 26.62%)p 2.76( 73.38%) -0.0001 0.5160 -0.7383 -0.4343 0.0000 ( 42.77%) 0.6540* C 18 s( 23.05%)p 3.34( 76.95%) 0.0001 0.4801 0.7557 0.4454 0.0000 16. (1.99517) BD ( 1) C 10 - H 11 ( 53.12%) 0.7288* C 10 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 -0.4107 0.2735 0.7071 ( 46.88%) 0.6847* H 11 s(100.00%) 1.0000 17. (1.99657) BD ( 1) C 10 - H 12 ( 53.28%) 0.7300* C 10 s( 25.64%)p 2.90( 74.36%) 0.0000 0.5064 0.8140 0.2845 0.0000 ( 46.72%) 0.6835* H 12 s(100.00%) 1.0000 18. (1.99517) BD ( 1) C 10 - H 13 ( 53.12%) 0.7288* C 10 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 -0.4107 0.2735 -0.7071 ( 46.88%) 0.6847* H 13 s(100.00%) 1.0000 19. (1.99517) BD ( 1) C 14 - H 15 ( 53.12%) 0.7288* C 14 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 0.4422 0.2189 -0.7071 ( 46.88%) 0.6847* H 15 s(100.00%) 1.0000 20. (1.99517) BD ( 1) C 14 - H 16 ( 53.12%) 0.7288* C 14 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 0.4422 0.2189 0.7071 ( 46.88%) 0.6847* H 16 s(100.00%) 1.0000 21. (1.99657) BD ( 1) C 14 - H 17 ( 53.28%) 0.7300* C 14 s( 25.64%)p 2.90( 74.36%) 0.0000 0.5064 -0.1606 -0.8472 0.0000 ( 46.72%) 0.6835* H 17 s(100.00%) 1.0000 22. (1.99517) BD ( 1) C 18 - H 19 ( 53.12%) 0.7288* C 18 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 -0.0315 -0.4924 -0.7071 ( 46.88%) 0.6847* H 19 s(100.00%) 1.0000 23. (1.99517) BD ( 1) C 18 - H 20 ( 53.12%) 0.7288* C 18 s( 25.65%)p 2.90( 74.35%) 0.0000 0.5065 -0.0315 -0.4924 0.7071 ( 46.88%) 0.6847* H 20 s(100.00%) 1.0000 24. (1.99657) BD ( 1) C 18 - H 21 ( 53.28%) 0.7300* C 18 s( 25.64%)p 2.90( 74.36%) 0.0000 0.5064 -0.6534 0.5627 0.0000 ( 46.72%) 0.6835* H 21 s(100.00%) 1.0000 25. (1.99985) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 -0.0002 0.0000 26. (1.99985) CR ( 1) B 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 -0.0002 0.0001 0.0000 27. (1.99985) CR ( 1) B 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0001 0.0001 0.0000 28. (1.99993) CR ( 1) N 4 s(100.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 29. (1.99993) CR ( 1) N 5 s(100.00%) 1.0000 0.0000 0.0001 0.0000 0.0000 30. (1.99993) CR ( 1) N 6 s(100.00%) 1.0000 0.0000 -0.0001 0.0000 0.0000 31. (1.99990) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0001 0.0000 32. (1.99990) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0001 -0.0001 0.0000 33. (1.99990) CR ( 1) C 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 -0.0001 -0.0001 0.0000 34. (0.01819) BD*( 1) B 1 - N 5 ( 68.52%) 0.8278* B 1 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 0.7062 0.4213 0.0000 ( 31.48%) -0.5611* N 5 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 -0.6658 -0.4311 0.0000 35. (0.22141) BD*( 2) B 1 - N 5 ( 82.43%) 0.9079* B 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 17.57%) -0.4192* N 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 36. (0.01873) BD*( 1) B 1 - N 6 ( 68.45%) 0.8274* B 1 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 -0.7080 0.4213 0.0000 ( 31.55%) -0.5617* N 6 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 0.6732 -0.4287 0.0000 37. (0.01622) BD*( 1) B 1 - H 9 ( 57.14%) 0.7559* B 1 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 -0.0009 -0.8031 0.0000 ( 42.86%) -0.6547* H 9 s(100.00%) 1.0000 38. (0.01873) BD*( 1) B 2 - N 4 ( 68.45%) 0.8274* B 2 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 0.7188 0.4025 0.0000 ( 31.55%) -0.5617* N 4 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 -0.7079 -0.3687 0.0000 39. (0.01819) BD*( 1) B 2 - N 6 ( 68.52%) 0.8278* B 2 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 0.0118 -0.8223 0.0000 ( 31.48%) -0.5611* N 6 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 -0.0405 0.7922 0.0000 40. (0.22141) BD*( 2) B 2 - N 6 ( 82.43%) 0.9079* B 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 17.57%) -0.4192* N 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 41. (0.01622) BD*( 1) B 2 - H 7 ( 57.14%) 0.7559* B 2 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 -0.6951 0.4024 0.0000 ( 42.86%) -0.6547* H 7 s(100.00%) 1.0000 42. (0.01819) BD*( 1) B 3 - N 4 ( 68.52%) 0.8278* B 3 s( 32.38%)p 2.09( 67.62%) 0.0001 0.5690 -0.7180 0.4009 0.0000 ( 31.48%) -0.5611* N 4 s( 37.08%)p 1.70( 62.92%) 0.0000 0.6089 0.7063 -0.3611 0.0000 43. (0.22141) BD*( 2) B 3 - N 4 ( 82.43%) 0.9079* B 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 ( 17.57%) -0.4192* N 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 44. (0.01873) BD*( 1) B 3 - N 5 ( 68.45%) 0.8274* B 3 s( 32.13%)p 2.11( 67.87%) 0.0001 0.5668 -0.0108 -0.8238 0.0000 ( 31.55%) -0.5617* N 5 s( 36.30%)p 1.75( 63.70%) 0.0000 0.6025 0.0347 0.7974 0.0000 45. (0.01622) BD*( 1) B 3 - H 8 ( 57.14%) 0.7559* B 3 s( 35.50%)p 1.82( 64.50%) -0.0001 0.5958 0.6960 0.4008 0.0000 ( 42.86%) -0.6547* H 8 s(100.00%) 1.0000 46. (0.01437) BD*( 1) N 4 - C 10 ( 42.77%) 0.6540* N 4 s( 26.62%)p 2.76( 73.38%) 0.0001 -0.5160 0.0069 -0.8566 0.0000 ( 57.23%) -0.7565* C 10 s( 23.05%)p 3.34( 76.95%) -0.0001 -0.4801 -0.0079 0.8772 0.0000 47. (0.01437) BD*( 1) N 5 - C 14 ( 42.77%) 0.6540* N 5 s( 26.62%)p 2.76( 73.38%) 0.0001 -0.5160 -0.7453 0.4223 0.0000 ( 57.23%) -0.7565* C 14 s( 23.05%)p 3.34( 76.95%) -0.0001 -0.4801 0.7636 -0.4317 0.0000 48. (0.01437) BD*( 1) N 6 - C 18 ( 42.77%) 0.6540* N 6 s( 26.62%)p 2.76( 73.38%) 0.0001 -0.5160 0.7383 0.4343 0.0000 ( 57.23%) -0.7565* C 18 s( 23.05%)p 3.34( 76.95%) -0.0001 -0.4801 -0.7557 -0.4454 0.0000 49. (0.01078) BD*( 1) C 10 - H 11 ( 46.88%) 0.6847* C 10 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 0.4107 -0.2735 -0.7071 ( 53.12%) -0.7288* H 11 s(100.00%) -1.0000 50. (0.00874) BD*( 1) C 10 - H 12 ( 46.72%) 0.6835* C 10 s( 25.64%)p 2.90( 74.36%) 0.0000 -0.5064 -0.8140 -0.2845 0.0000 ( 53.28%) -0.7300* H 12 s(100.00%) -1.0000 51. (0.01078) BD*( 1) C 10 - H 13 ( 46.88%) 0.6847* C 10 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 0.4107 -0.2735 0.7071 ( 53.12%) -0.7288* H 13 s(100.00%) -1.0000 52. (0.01078) BD*( 1) C 14 - H 15 ( 46.88%) 0.6847* C 14 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 -0.4422 -0.2189 0.7071 ( 53.12%) -0.7288* H 15 s(100.00%) -1.0000 53. (0.01078) BD*( 1) C 14 - H 16 ( 46.88%) 0.6847* C 14 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 -0.4422 -0.2189 -0.7071 ( 53.12%) -0.7288* H 16 s(100.00%) -1.0000 54. (0.00874) BD*( 1) C 14 - H 17 ( 46.72%) 0.6835* C 14 s( 25.64%)p 2.90( 74.36%) 0.0000 -0.5064 0.1606 0.8472 0.0000 ( 53.28%) -0.7300* H 17 s(100.00%) -1.0000 55. (0.01078) BD*( 1) C 18 - H 19 ( 46.88%) 0.6847* C 18 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 0.0315 0.4924 0.7071 ( 53.12%) -0.7288* H 19 s(100.00%) -1.0000 56. (0.01078) BD*( 1) C 18 - H 20 ( 46.88%) 0.6847* C 18 s( 25.65%)p 2.90( 74.35%) 0.0000 -0.5065 0.0315 0.4924 -0.7071 ( 53.12%) -0.7288* H 20 s(100.00%) -1.0000 57. (0.00874) BD*( 1) C 18 - H 21 ( 46.72%) 0.6835* C 18 s( 25.64%)p 2.90( 74.36%) 0.0000 -0.5064 0.6534 -0.5627 0.0000 ( 53.28%) -0.7300* H 21 s(100.00%) -1.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 - N 5 90.0 31.1 -- -- -- 90.0 212.9 1.8 2. BD ( 2) B 1 - N 5 90.0 31.1 0.0 0.0 90.0 0.0 0.0 90.0 3. BD ( 1) B 1 - N 6 90.0 149.1 -- -- -- 90.0 327.5 1.6 5. BD ( 1) B 2 - N 4 90.0 29.1 -- -- -- 90.0 207.5 1.6 6. BD ( 1) B 2 - N 6 90.0 271.1 -- -- -- 90.0 92.9 1.8 7. BD ( 2) B 2 - N 6 90.0 271.1 0.0 0.0 90.0 0.0 0.0 90.0 9. BD ( 1) B 3 - N 4 90.0 151.1 -- -- -- 90.0 332.9 1.8 10. BD ( 2) B 3 - N 4 90.0 151.1 0.0 0.0 90.0 0.0 0.0 90.0 11. BD ( 1) B 3 - N 5 90.0 269.1 -- -- -- 90.0 87.5 1.6 16. BD ( 1) C 10 - H 11 35.8 144.0 34.9 146.3 1.7 -- -- -- 17. BD ( 1) C 10 - H 12 90.0 20.3 90.0 19.3 1.0 -- -- -- 18. BD ( 1) C 10 - H 13 144.2 144.0 145.1 146.3 1.7 -- -- -- 19. BD ( 1) C 14 - H 15 144.2 24.0 145.1 26.3 1.7 -- -- -- 20. BD ( 1) C 14 - H 16 35.8 24.0 34.9 26.3 1.7 -- -- -- 21. BD ( 1) C 14 - H 17 90.0 260.3 90.0 259.3 1.0 -- -- -- 22. BD ( 1) C 18 - H 19 144.2 264.0 145.1 266.3 1.7 -- -- -- 23. BD ( 1) C 18 - H 20 35.8 264.0 34.9 266.3 1.7 -- -- -- 24. BD ( 1) C 18 - H 21 90.0 140.3 90.0 139.3 1.0 -- -- -- 35. BD*( 2) B 1 - N 5 90.0 31.1 0.0 0.0 90.0 0.0 0.0 90.0 40. BD*( 2) B 2 - N 6 90.0 271.1 0.0 0.0 90.0 0.0 0.0 90.0 43. BD*( 2) B 3 - N 4 90.0 151.1 0.0 0.0 90.0 0.0 0.0 90.0 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - N 5 / 36. BD*( 1) B 1 - N 6 1.04 1.11 0.030 1. BD ( 1) B 1 - N 5 / 37. BD*( 1) B 1 - H 9 0.78 1.12 0.026 1. BD ( 1) B 1 - N 5 / 42. BD*( 1) B 3 - N 4 2.50 1.12 0.047 1. BD ( 1) B 1 - N 5 / 45. BD*( 1) B 3 - H 8 1.94 1.12 0.042 1. BD ( 1) B 1 - N 5 / 47. BD*( 1) N 5 - C 14 2.10 0.91 0.039 1. BD ( 1) B 1 - N 5 / 48. BD*( 1) N 6 - C 18 0.87 0.91 0.025 1. BD ( 1) B 1 - N 5 / 54. BD*( 1) C 14 - H 17 0.72 1.01 0.024 2. BD ( 2) B 1 - N 5 / 35. BD*( 2) B 1 - N 5 0.74 0.32 0.014 2. BD ( 2) B 1 - N 5 / 40. BD*( 2) B 2 - N 6 1.26 0.32 0.018 2. BD ( 2) B 1 - N 5 / 43. BD*( 2) B 3 - N 4 47.26 0.32 0.110 2. BD ( 2) B 1 - N 5 / 52. BD*( 1) C 14 - H 15 3.82 0.63 0.046 2. BD ( 2) B 1 - N 5 / 53. BD*( 1) C 14 - H 16 3.82 0.63 0.046 3. BD ( 1) B 1 - N 6 / 34. BD*( 1) B 1 - N 5 1.07 1.12 0.031 3. BD ( 1) B 1 - N 6 / 37. BD*( 1) B 1 - H 9 0.83 1.11 0.027 3. BD ( 1) B 1 - N 6 / 38. BD*( 1) B 2 - N 4 2.64 1.11 0.048 3. BD ( 1) B 1 - N 6 / 41. BD*( 1) B 2 - H 7 2.05 1.11 0.043 3. BD ( 1) B 1 - N 6 / 47. BD*( 1) N 5 - C 14 0.95 0.91 0.026 3. BD ( 1) B 1 - N 6 / 48. BD*( 1) N 6 - C 18 2.07 0.91 0.039 3. BD ( 1) B 1 - N 6 / 57. BD*( 1) C 18 - H 21 1.56 1.00 0.035 4. BD ( 1) B 1 - H 9 / 34. BD*( 1) B 1 - N 5 1.41 0.91 0.032 4. BD ( 1) B 1 - H 9 / 36. BD*( 1) B 1 - N 6 1.49 0.91 0.033 4. BD ( 1) B 1 - H 9 / 39. BD*( 1) B 2 - N 6 0.95 0.91 0.026 4. BD ( 1) B 1 - H 9 / 44. BD*( 1) B 3 - N 5 1.00 0.91 0.027 5. BD ( 1) B 2 - N 4 / 39. BD*( 1) B 2 - N 6 1.07 1.12 0.031 5. BD ( 1) B 2 - N 4 / 41. BD*( 1) B 2 - H 7 0.83 1.11 0.027 5. BD ( 1) B 2 - N 4 / 44. BD*( 1) B 3 - N 5 2.64 1.11 0.048 5. BD ( 1) B 2 - N 4 / 45. BD*( 1) B 3 - H 8 2.05 1.11 0.043 5. BD ( 1) B 2 - N 4 / 46. BD*( 1) N 4 - C 10 2.07 0.91 0.039 5. BD ( 1) B 2 - N 4 / 48. BD*( 1) N 6 - C 18 0.95 0.91 0.026 5. BD ( 1) B 2 - N 4 / 50. BD*( 1) C 10 - H 12 1.56 1.00 0.035 6. BD ( 1) B 2 - N 6 / 34. BD*( 1) B 1 - N 5 2.50 1.12 0.047 6. BD ( 1) B 2 - N 6 / 37. BD*( 1) B 1 - H 9 1.94 1.12 0.042 6. BD ( 1) B 2 - N 6 / 38. BD*( 1) B 2 - N 4 1.04 1.11 0.030 6. BD ( 1) B 2 - N 6 / 41. BD*( 1) B 2 - H 7 0.78 1.12 0.026 6. BD ( 1) B 2 - N 6 / 46. BD*( 1) N 4 - C 10 0.87 0.91 0.025 6. BD ( 1) B 2 - N 6 / 48. BD*( 1) N 6 - C 18 2.10 0.91 0.039 6. BD ( 1) B 2 - N 6 / 57. BD*( 1) C 18 - H 21 0.72 1.01 0.024 7. BD ( 2) B 2 - N 6 / 35. BD*( 2) B 1 - N 5 47.26 0.32 0.110 7. BD ( 2) B 2 - N 6 / 40. BD*( 2) B 2 - N 6 0.74 0.32 0.014 7. BD ( 2) B 2 - N 6 / 43. BD*( 2) B 3 - N 4 1.26 0.32 0.018 7. BD ( 2) B 2 - N 6 / 55. BD*( 1) C 18 - H 19 3.82 0.63 0.046 7. BD ( 2) B 2 - N 6 / 56. BD*( 1) C 18 - H 20 3.82 0.63 0.046 8. BD ( 1) B 2 - H 7 / 36. BD*( 1) B 1 - N 6 1.00 0.91 0.027 8. BD ( 1) B 2 - H 7 / 38. BD*( 1) B 2 - N 4 1.49 0.91 0.033 8. BD ( 1) B 2 - H 7 / 39. BD*( 1) B 2 - N 6 1.41 0.91 0.032 8. BD ( 1) B 2 - H 7 / 42. BD*( 1) B 3 - N 4 0.95 0.91 0.026 9. BD ( 1) B 3 - N 4 / 39. BD*( 1) B 2 - N 6 2.50 1.12 0.047 9. BD ( 1) B 3 - N 4 / 41. BD*( 1) B 2 - H 7 1.94 1.12 0.042 9. BD ( 1) B 3 - N 4 / 44. BD*( 1) B 3 - N 5 1.04 1.11 0.030 9. BD ( 1) B 3 - N 4 / 45. BD*( 1) B 3 - H 8 0.78 1.12 0.026 9. BD ( 1) B 3 - N 4 / 46. BD*( 1) N 4 - C 10 2.10 0.91 0.039 9. BD ( 1) B 3 - N 4 / 47. BD*( 1) N 5 - C 14 0.87 0.91 0.025 9. BD ( 1) B 3 - N 4 / 50. BD*( 1) C 10 - H 12 0.72 1.01 0.024 10. BD ( 2) B 3 - N 4 / 35. BD*( 2) B 1 - N 5 1.26 0.32 0.018 10. BD ( 2) B 3 - N 4 / 40. BD*( 2) B 2 - N 6 47.26 0.32 0.110 10. BD ( 2) B 3 - N 4 / 43. BD*( 2) B 3 - N 4 0.74 0.32 0.014 10. BD ( 2) B 3 - N 4 / 49. BD*( 1) C 10 - H 11 3.82 0.63 0.046 10. BD ( 2) B 3 - N 4 / 51. BD*( 1) C 10 - H 13 3.82 0.63 0.046 11. BD ( 1) B 3 - N 5 / 36. BD*( 1) B 1 - N 6 2.64 1.11 0.048 11. BD ( 1) B 3 - N 5 / 37. BD*( 1) B 1 - H 9 2.05 1.11 0.043 11. BD ( 1) B 3 - N 5 / 42. BD*( 1) B 3 - N 4 1.07 1.12 0.031 11. BD ( 1) B 3 - N 5 / 45. BD*( 1) B 3 - H 8 0.83 1.11 0.027 11. BD ( 1) B 3 - N 5 / 46. BD*( 1) N 4 - C 10 0.95 0.91 0.026 11. BD ( 1) B 3 - N 5 / 47. BD*( 1) N 5 - C 14 2.07 0.91 0.039 11. BD ( 1) B 3 - N 5 / 54. BD*( 1) C 14 - H 17 1.56 1.00 0.035 12. BD ( 1) B 3 - H 8 / 34. BD*( 1) B 1 - N 5 0.95 0.91 0.026 12. BD ( 1) B 3 - H 8 / 38. BD*( 1) B 2 - N 4 1.00 0.91 0.027 12. BD ( 1) B 3 - H 8 / 42. BD*( 1) B 3 - N 4 1.41 0.91 0.032 12. BD ( 1) B 3 - H 8 / 44. BD*( 1) B 3 - N 5 1.49 0.91 0.033 13. BD ( 1) N 4 - C 10 / 38. BD*( 1) B 2 - N 4 0.75 1.10 0.026 13. BD ( 1) N 4 - C 10 / 39. BD*( 1) B 2 - N 6 2.37 1.11 0.046 13. BD ( 1) N 4 - C 10 / 41. BD*( 1) B 2 - H 7 1.57 1.11 0.037 13. BD ( 1) N 4 - C 10 / 42. BD*( 1) B 3 - N 4 0.79 1.11 0.026 13. BD ( 1) N 4 - C 10 / 44. BD*( 1) B 3 - N 5 2.38 1.10 0.046 13. BD ( 1) N 4 - C 10 / 45. BD*( 1) B 3 - H 8 1.58 1.11 0.037 14. BD ( 1) N 5 - C 14 / 34. BD*( 1) B 1 - N 5 0.79 1.11 0.026 14. BD ( 1) N 5 - C 14 / 36. BD*( 1) B 1 - N 6 2.38 1.10 0.046 14. BD ( 1) N 5 - C 14 / 37. BD*( 1) B 1 - H 9 1.58 1.11 0.037 14. BD ( 1) N 5 - C 14 / 42. BD*( 1) B 3 - N 4 2.37 1.11 0.046 14. BD ( 1) N 5 - C 14 / 44. BD*( 1) B 3 - N 5 0.75 1.10 0.026 14. BD ( 1) N 5 - C 14 / 45. BD*( 1) B 3 - H 8 1.57 1.11 0.037 15. BD ( 1) N 6 - C 18 / 34. BD*( 1) B 1 - N 5 2.37 1.11 0.046 15. BD ( 1) N 6 - C 18 / 36. BD*( 1) B 1 - N 6 0.75 1.10 0.026 15. BD ( 1) N 6 - C 18 / 37. BD*( 1) B 1 - H 9 1.57 1.11 0.037 15. BD ( 1) N 6 - C 18 / 38. BD*( 1) B 2 - N 4 2.38 1.10 0.046 15. BD ( 1) N 6 - C 18 / 39. BD*( 1) B 2 - N 6 0.79 1.11 0.026 15. BD ( 1) N 6 - C 18 / 41. BD*( 1) B 2 - H 7 1.58 1.11 0.037 16. BD ( 1) C 10 - H 11 / 43. BD*( 2) B 3 - N 4 0.71 0.60 0.019 16. BD ( 1) C 10 - H 11 / 46. BD*( 1) N 4 - C 10 0.73 0.82 0.022 17. BD ( 1) C 10 - H 12 / 38. BD*( 1) B 2 - N 4 0.71 1.02 0.024 17. BD ( 1) C 10 - H 12 / 46. BD*( 1) N 4 - C 10 0.78 0.82 0.023 18. BD ( 1) C 10 - H 13 / 43. BD*( 2) B 3 - N 4 0.71 0.60 0.019 18. BD ( 1) C 10 - H 13 / 46. BD*( 1) N 4 - C 10 0.73 0.82 0.022 19. BD ( 1) C 14 - H 15 / 35. BD*( 2) B 1 - N 5 0.71 0.60 0.019 19. BD ( 1) C 14 - H 15 / 47. BD*( 1) N 5 - C 14 0.73 0.82 0.022 20. BD ( 1) C 14 - H 16 / 35. BD*( 2) B 1 - N 5 0.71 0.60 0.019 20. BD ( 1) C 14 - H 16 / 47. BD*( 1) N 5 - C 14 0.73 0.82 0.022 21. BD ( 1) C 14 - H 17 / 44. BD*( 1) B 3 - N 5 0.71 1.02 0.024 21. BD ( 1) C 14 - H 17 / 47. BD*( 1) N 5 - C 14 0.78 0.82 0.023 22. BD ( 1) C 18 - H 19 / 40. BD*( 2) B 2 - N 6 0.71 0.60 0.019 22. BD ( 1) C 18 - H 19 / 48. BD*( 1) N 6 - C 18 0.73 0.82 0.022 23. BD ( 1) C 18 - H 20 / 40. BD*( 2) B 2 - N 6 0.71 0.60 0.019 23. BD ( 1) C 18 - H 20 / 48. BD*( 1) N 6 - C 18 0.73 0.82 0.022 24. BD ( 1) C 18 - H 21 / 36. BD*( 1) B 1 - N 6 0.71 1.02 0.024 24. BD ( 1) C 18 - H 21 / 48. BD*( 1) N 6 - C 18 0.78 0.82 0.023 28. CR ( 1) N 4 / 46. BD*( 1) N 4 - C 10 0.92 14.41 0.103 29. CR ( 1) N 5 / 47. BD*( 1) N 5 - C 14 0.92 14.41 0.103 30. CR ( 1) N 6 / 48. BD*( 1) N 6 - C 18 0.92 14.41 0.103 31. CR ( 1) C 10 / 46. BD*( 1) N 4 - C 10 0.79 10.35 0.081 32. CR ( 1) C 14 / 47. BD*( 1) N 5 - C 14 0.79 10.35 0.081 33. CR ( 1) C 18 / 48. BD*( 1) N 6 - C 18 0.79 10.35 0.081 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C3H12B3N3) 1. BD ( 1) B 1 - N 5 1.97984 -0.56239 42(v),47(g),45(v),36(g) 48(v),37(g),54(v) 2. BD ( 2) B 1 - N 5 1.76803 -0.18647 43(v),52(v),53(v),40(v) 35(g) 3. BD ( 1) B 1 - N 6 1.97934 -0.55653 38(v),48(g),41(v),57(v) 34(g),47(v),37(g) 4. BD ( 1) B 1 - H 9 1.98731 -0.35303 36(g),34(g),44(v),39(v) 5. BD ( 1) B 2 - N 4 1.97934 -0.55653 44(v),46(g),45(v),50(v) 39(g),48(v),41(g) 6. BD ( 1) B 2 - N 6 1.97984 -0.56239 34(v),48(g),37(v),38(g) 46(v),41(g),57(v) 7. BD ( 2) B 2 - N 6 1.76803 -0.18647 35(v),55(v),56(v),43(v) 40(g) 8. BD ( 1) B 2 - H 7 1.98731 -0.35303 38(g),39(g),36(v),42(v) 9. BD ( 1) B 3 - N 4 1.97984 -0.56239 39(v),46(g),41(v),44(g) 47(v),45(g),50(v) 10. BD ( 2) B 3 - N 4 1.76803 -0.18647 40(v),49(v),51(v),35(v) 43(g) 11. BD ( 1) B 3 - N 5 1.97934 -0.55653 36(v),47(g),37(v),54(v) 42(g),46(v),45(g) 12. BD ( 1) B 3 - H 8 1.98731 -0.35303 44(g),42(g),38(v),34(v) 13. BD ( 1) N 4 - C 10 1.97967 -0.54799 44(v),39(v),45(v),41(v) 42(g),38(g) 14. BD ( 1) N 5 - C 14 1.97967 -0.54799 36(v),42(v),37(v),45(v) 34(g),44(g) 15. BD ( 1) N 6 - C 18 1.97967 -0.54799 38(v),34(v),41(v),37(v) 39(g),36(g) 16. BD ( 1) C 10 - H 11 1.99517 -0.46592 43(v),46(g) 17. BD ( 1) C 10 - H 12 1.99657 -0.46675 46(g),38(v) 18. BD ( 1) C 10 - H 13 1.99517 -0.46592 43(v),46(g) 19. BD ( 1) C 14 - H 15 1.99517 -0.46592 35(v),47(g) 20. BD ( 1) C 14 - H 16 1.99517 -0.46592 35(v),47(g) 21. BD ( 1) C 14 - H 17 1.99657 -0.46675 47(g),44(v) 22. BD ( 1) C 18 - H 19 1.99517 -0.46592 40(v),48(g) 23. BD ( 1) C 18 - H 20 1.99517 -0.46592 40(v),48(g) 24. BD ( 1) C 18 - H 21 1.99657 -0.46675 48(g),36(v) 25. CR ( 1) B 1 1.99985 -6.50105 26. CR ( 1) B 2 1.99985 -6.50105 27. CR ( 1) B 3 1.99985 -6.50105 28. CR ( 1) N 4 1.99993 -14.05960 46(g) 29. CR ( 1) N 5 1.99993 -14.05960 47(g) 30. CR ( 1) N 6 1.99993 -14.05960 48(g) 31. CR ( 1) C 10 1.99990 -9.99533 46(g) 32. CR ( 1) C 14 1.99990 -9.99533 47(g) 33. CR ( 1) C 18 1.99990 -9.99533 48(g) 34. BD*( 1) B 1 - N 5 0.01819 0.56037 35. BD*( 2) B 1 - N 5 0.22141 0.13251 40(v),43(v) 36. BD*( 1) B 1 - N 6 0.01873 0.55229 37. BD*( 1) B 1 - H 9 0.01622 0.55747 38. BD*( 1) B 2 - N 4 0.01873 0.55229 39. BD*( 1) B 2 - N 6 0.01819 0.56037 40. BD*( 2) B 2 - N 6 0.22141 0.13251 35(v),43(v) 41. BD*( 1) B 2 - H 7 0.01622 0.55747 42. BD*( 1) B 3 - N 4 0.01819 0.56037 43. BD*( 2) B 3 - N 4 0.22141 0.13251 40(v),35(v) 44. BD*( 1) B 3 - N 5 0.01873 0.55229 45. BD*( 1) B 3 - H 8 0.01622 0.55747 46. BD*( 1) N 4 - C 10 0.01437 0.35258 47. BD*( 1) N 5 - C 14 0.01437 0.35258 48. BD*( 1) N 6 - C 18 0.01437 0.35258 49. BD*( 1) C 10 - H 11 0.01078 0.43872 50. BD*( 1) C 10 - H 12 0.00874 0.44438 51. BD*( 1) C 10 - H 13 0.01078 0.43872 52. BD*( 1) C 14 - H 15 0.01078 0.43872 53. BD*( 1) C 14 - H 16 0.01078 0.43872 54. BD*( 1) C 14 - H 17 0.00874 0.44438 55. BD*( 1) C 18 - H 19 0.01078 0.43872 56. BD*( 1) C 18 - H 20 0.01078 0.43872 57. BD*( 1) C 18 - H 21 0.00874 0.44438 ------------------------------- Total Lewis 65.04236 ( 98.5490%) Valence non-Lewis 0.95764 ( 1.4510%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 1 66.00000 (100.0000%) Charge unit 1 0.00000 6 Symmetry operations used in ECPInt. ECPInt: NShTT= 465 NPrTT= 4185 LenC2= 466 LenP2D= 4152. LDataN: DoStor=T MaxTD1= 4 Len= 56 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. DSYEVD returned Info= 2111 IAlg= 4 N= 63 NDim= 63 NE2= 14563115 trying DSYEV. Full mass-weighted force constant matrix: Low frequencies --- -3.2665 -3.2665 -0.0054 -0.0044 -0.0044 6.4696 Low frequencies --- 23.7702 23.7702 23.8311 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 E" E" A" Frequencies -- 23.4637 23.4637 23.8311 Red. masses -- 1.0344 1.0344 1.0187 Frc consts -- 0.0003 0.0003 0.0003 IR Inten -- 0.0000 0.0000 0.1542 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 2 5 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 3 5 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 4 7 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 5 7 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 6 7 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 7 1 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 8 1 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.02 9 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 11 1 0.16 -0.01 0.13 -0.37 0.01 -0.23 0.29 -0.01 0.19 12 1 0.00 0.00 -0.15 0.00 0.00 0.42 0.00 0.00 -0.31 13 1 -0.16 0.01 0.13 0.37 -0.01 -0.23 -0.29 0.01 0.19 14 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.01 15 1 -0.21 -0.35 -0.26 0.02 0.04 0.00 0.15 0.25 0.19 16 1 0.21 0.35 -0.26 -0.02 -0.04 0.00 -0.15 -0.25 0.19 17 1 0.00 0.00 0.44 0.00 0.00 -0.08 0.00 0.00 -0.31 18 6 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 19 1 0.12 -0.21 0.13 0.15 -0.29 0.22 0.14 -0.25 0.19 20 1 -0.12 0.21 0.13 -0.15 0.29 0.22 -0.14 0.25 0.19 21 1 0.00 0.00 -0.28 0.00 0.00 -0.34 0.00 0.00 -0.31 4 5 6 A" E" E" Frequencies -- 169.1871 203.8380 203.8380 Red. masses -- 2.8911 2.7218 2.7218 Frc consts -- 0.0488 0.0666 0.0666 IR Inten -- 4.7385 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.11 0.00 0.00 -0.20 0.00 0.00 -0.20 2 5 0.00 0.00 0.11 0.00 0.00 0.28 0.00 0.00 -0.07 3 5 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.27 4 7 0.00 0.00 0.11 0.00 0.00 0.07 0.00 0.00 0.05 5 7 0.00 0.00 0.11 0.00 0.00 -0.08 0.00 0.00 0.04 6 7 0.00 0.00 0.11 0.00 0.00 0.01 0.00 0.00 -0.08 7 1 0.00 0.00 0.04 0.00 0.00 0.56 0.00 0.00 -0.13 8 1 0.00 0.00 0.04 0.00 0.00 -0.17 0.00 0.00 0.55 9 1 0.00 0.00 0.04 0.00 0.00 -0.39 0.00 0.00 -0.42 10 6 0.00 0.00 -0.17 0.00 0.00 -0.10 0.00 0.00 -0.11 11 1 0.06 0.18 -0.22 0.05 0.11 -0.12 0.07 0.11 -0.12 12 1 0.00 0.00 -0.33 0.00 0.00 -0.22 0.00 0.00 -0.23 13 1 -0.06 -0.18 -0.22 -0.05 -0.11 -0.12 -0.07 -0.11 -0.12 14 6 0.00 0.00 -0.17 0.00 0.00 0.14 0.00 0.00 -0.03 15 1 -0.13 0.14 -0.22 0.09 -0.15 0.16 -0.03 0.03 -0.05 16 1 0.13 -0.14 -0.22 -0.09 0.15 0.16 0.03 -0.03 -0.05 17 1 0.00 0.00 -0.33 0.00 0.00 0.31 0.00 0.00 -0.08 18 6 0.00 0.00 -0.17 0.00 0.00 -0.04 0.00 0.00 0.14 19 1 0.19 0.04 -0.22 0.05 -0.01 -0.04 -0.17 -0.01 0.16 20 1 -0.19 -0.04 -0.22 -0.05 0.01 -0.04 0.17 0.01 0.16 21 1 0.00 0.00 -0.33 0.00 0.00 -0.09 0.00 0.00 0.31 7 8 9 E' E' E" Frequencies -- 282.9910 282.9910 376.8275 Red. masses -- 2.6445 2.6445 3.7264 Frc consts -- 0.1248 0.1248 0.3118 IR Inten -- 1.2731 1.2732 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.03 -0.08 0.00 -0.04 0.06 0.00 0.00 0.00 -0.02 2 5 -0.04 -0.03 0.00 -0.08 0.06 0.00 0.00 0.00 0.12 3 5 -0.07 -0.06 0.00 -0.05 0.02 0.00 0.00 0.00 -0.09 4 7 -0.04 -0.04 0.00 -0.05 0.04 0.00 0.00 0.00 -0.11 5 7 -0.05 -0.04 0.00 -0.04 0.04 0.00 0.00 0.00 0.35 6 7 -0.04 -0.05 0.00 -0.04 0.04 0.00 0.00 0.00 -0.24 7 1 -0.04 -0.04 0.00 -0.09 0.05 0.00 0.00 0.00 0.52 8 1 -0.07 -0.07 0.00 -0.05 0.02 0.00 0.00 0.00 -0.40 9 1 -0.03 -0.08 0.00 -0.05 0.07 0.00 0.00 0.00 -0.12 10 6 0.19 -0.04 0.00 0.20 0.05 0.00 0.00 0.00 0.02 11 1 0.27 0.05 0.00 0.27 0.15 0.00 -0.02 -0.09 0.05 12 1 0.26 -0.23 0.00 0.27 -0.14 0.00 0.00 0.00 0.07 13 1 0.27 0.05 0.00 0.27 0.15 0.00 0.02 0.09 0.05 14 6 0.11 0.24 0.00 -0.09 -0.03 0.00 0.00 0.00 -0.05 15 1 0.05 0.40 0.00 -0.07 -0.07 0.00 -0.21 0.17 -0.13 16 1 0.05 0.40 0.00 -0.07 -0.07 0.00 0.21 -0.17 -0.13 17 1 0.39 0.19 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.21 18 6 -0.09 0.03 0.00 0.12 -0.23 0.00 0.00 0.00 0.03 19 1 -0.14 0.04 0.00 0.29 -0.25 0.00 -0.16 -0.07 0.09 20 1 -0.14 0.04 0.00 0.29 -0.25 0.00 0.16 0.07 0.09 21 1 -0.04 0.09 0.00 -0.05 -0.45 0.00 0.00 0.00 0.14 10 11 12 E" A' E' Frequencies -- 376.8275 475.3411 481.4515 Red. masses -- 3.7264 2.6991 5.5649 Frc consts -- 0.3118 0.3593 0.7600 IR Inten -- 0.0000 0.0000 5.1993 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.12 -0.14 0.00 0.00 0.01 0.29 0.00 2 5 0.00 0.00 -0.04 0.07 0.12 0.00 -0.22 0.11 0.00 3 5 0.00 0.00 -0.08 0.07 -0.12 0.00 0.06 0.01 0.00 4 7 0.00 0.00 0.34 0.14 -0.01 0.00 -0.07 -0.20 0.00 5 7 0.00 0.00 -0.08 -0.08 -0.12 0.00 0.21 0.04 0.00 6 7 0.00 0.00 -0.26 -0.06 0.13 0.00 -0.14 0.16 0.00 7 1 0.00 0.00 -0.16 0.15 0.25 0.00 -0.13 0.25 0.00 8 1 0.00 0.00 -0.37 0.15 -0.25 0.00 -0.07 0.22 0.00 9 1 0.00 0.00 0.53 -0.29 0.00 0.00 -0.08 0.29 0.00 10 6 0.00 0.00 -0.04 -0.10 -0.02 0.00 0.00 -0.27 0.00 11 1 0.04 0.25 -0.13 -0.20 -0.14 0.00 0.02 -0.24 0.00 12 1 0.00 0.00 -0.20 -0.19 0.22 0.00 0.01 -0.31 0.00 13 1 -0.04 -0.25 -0.13 -0.20 -0.14 0.00 0.02 -0.24 0.00 14 6 0.00 0.00 0.01 0.03 0.10 0.00 0.20 -0.07 0.00 15 1 0.04 -0.03 0.02 -0.03 0.24 0.00 0.22 -0.11 0.00 16 1 -0.04 0.03 0.02 -0.03 0.24 0.00 0.22 -0.11 0.00 17 1 0.00 0.00 0.04 0.28 0.05 0.00 0.12 -0.06 0.00 18 6 0.00 0.00 0.04 0.07 -0.08 0.00 -0.07 0.01 0.00 19 1 -0.19 -0.07 0.10 0.22 -0.10 0.00 0.01 0.00 0.00 20 1 0.19 0.07 0.10 0.22 -0.10 0.00 0.01 0.00 0.00 21 1 0.00 0.00 0.17 -0.10 -0.27 0.00 -0.15 -0.09 0.00 13 14 15 E' A" A' Frequencies -- 481.4515 497.2653 579.2573 Red. masses -- 5.5649 2.1166 4.4781 Frc consts -- 0.7600 0.3084 0.8853 IR Inten -- 5.2005 2.0054 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 -0.02 0.11 0.00 0.00 0.00 0.13 -0.02 -0.02 0.00 2 5 0.16 -0.11 0.00 0.00 0.00 0.13 -0.01 0.02 0.00 3 5 0.26 0.16 0.00 0.00 0.00 0.13 0.02 0.00 0.00 4 7 0.20 -0.07 0.00 0.00 0.00 -0.12 0.02 0.15 0.00 5 7 -0.04 0.21 0.00 0.00 0.00 -0.12 0.13 -0.09 0.00 6 7 -0.16 -0.14 0.00 0.00 0.00 -0.12 -0.14 -0.06 0.00 7 1 0.26 0.05 0.00 0.00 0.00 0.54 -0.01 0.04 0.00 8 1 0.29 0.12 0.00 0.00 0.00 0.54 0.04 -0.02 0.00 9 1 0.22 0.11 0.00 0.00 0.00 0.54 -0.03 -0.02 0.00 10 6 0.05 -0.09 0.00 0.00 0.00 -0.02 -0.01 0.28 0.00 11 1 0.01 -0.14 0.00 0.01 -0.05 0.01 -0.02 0.26 0.00 12 1 0.00 0.02 0.00 0.00 0.00 -0.01 -0.02 0.30 0.00 13 1 0.01 -0.14 0.00 -0.01 0.05 0.01 -0.02 0.26 0.00 14 6 -0.15 0.11 0.00 0.00 0.00 -0.02 0.25 -0.13 0.00 15 1 -0.12 0.05 0.00 0.05 -0.02 0.01 0.24 -0.11 0.00 16 1 -0.12 0.05 0.00 -0.05 0.02 0.01 0.24 -0.11 0.00 17 1 -0.24 0.13 0.00 0.00 0.00 -0.01 0.27 -0.13 0.00 18 6 -0.23 -0.16 0.00 0.00 0.00 -0.02 -0.23 -0.15 0.00 19 1 -0.23 -0.16 0.00 -0.04 -0.03 0.01 -0.22 -0.15 0.00 20 1 -0.23 -0.16 0.00 0.04 0.03 0.01 -0.22 -0.15 0.00 21 1 -0.22 -0.14 0.00 0.00 0.00 -0.01 -0.25 -0.17 0.00 16 17 18 A" E" E" Frequencies -- 947.0235 968.6350 968.6350 Red. masses -- 1.6459 1.4520 1.4520 Frc consts -- 0.8697 0.8026 0.8026 IR Inten -- 144.6277 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.11 2 5 0.00 0.00 -0.13 0.00 0.00 -0.16 0.00 0.00 0.06 3 5 0.00 0.00 -0.13 0.00 0.00 0.03 0.00 0.00 -0.17 4 7 0.00 0.00 0.06 0.00 0.00 0.03 0.00 0.00 0.02 5 7 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 6 7 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 0.54 0.00 0.00 0.75 0.00 0.00 -0.27 8 1 0.00 0.00 0.54 0.00 0.00 -0.14 0.00 0.00 0.78 9 1 0.00 0.00 0.54 0.00 0.00 -0.61 0.00 0.00 -0.51 10 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 1 0.00 0.08 -0.02 0.00 0.04 -0.01 0.00 0.04 -0.01 12 1 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.02 13 1 0.00 -0.08 -0.02 0.00 -0.04 -0.01 0.00 -0.04 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 -0.07 0.04 -0.02 0.05 -0.03 0.02 -0.02 0.01 -0.01 16 1 0.07 -0.04 -0.02 -0.05 0.03 0.02 0.02 -0.01 -0.01 17 1 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.02 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.07 0.04 -0.02 0.01 0.00 0.00 -0.05 -0.03 0.02 20 1 -0.07 -0.04 -0.02 -0.01 0.00 0.00 0.05 0.03 0.02 21 1 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.03 19 20 21 E' E' A' Frequencies -- 983.9170 983.9170 999.0783 Red. masses -- 2.7341 2.7341 5.5771 Frc consts -- 1.5595 1.5595 3.2799 IR Inten -- 9.2700 9.2698 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.21 -0.02 0.00 -0.03 -0.17 0.00 -0.02 0.39 0.00 2 5 -0.06 0.18 0.00 0.18 0.09 0.00 0.34 -0.18 0.00 3 5 -0.10 -0.15 0.00 -0.16 0.14 0.00 -0.32 -0.21 0.00 4 7 0.04 0.01 0.00 0.00 0.08 0.00 -0.01 0.05 0.00 5 7 0.07 -0.02 0.00 -0.03 0.05 0.00 0.05 -0.02 0.00 6 7 0.07 0.03 0.00 0.01 0.05 0.00 -0.04 -0.03 0.00 7 1 0.05 0.39 0.00 0.33 0.35 0.00 0.37 -0.20 0.00 8 1 -0.04 -0.28 0.00 -0.34 0.44 0.00 -0.36 -0.22 0.00 9 1 0.59 -0.02 0.00 -0.08 -0.19 0.00 -0.02 0.42 0.00 10 6 0.01 -0.02 0.00 0.00 -0.16 0.00 -0.01 0.00 0.00 11 1 -0.08 -0.12 -0.01 0.01 -0.16 0.00 0.00 -0.01 0.01 12 1 -0.06 0.17 0.00 0.02 -0.21 0.00 0.02 -0.07 0.00 13 1 -0.08 -0.12 0.01 0.01 -0.16 0.00 0.00 -0.01 -0.01 14 6 -0.11 0.07 0.00 0.09 -0.04 0.00 0.01 0.01 0.00 15 1 -0.09 0.00 -0.01 0.13 -0.15 -0.01 -0.01 0.01 -0.01 16 1 -0.09 0.00 0.01 0.13 -0.15 0.01 -0.01 0.01 0.01 17 1 -0.25 0.10 0.00 -0.06 -0.02 0.00 -0.07 0.02 0.00 18 6 -0.12 -0.08 0.00 -0.06 -0.02 0.00 0.00 -0.01 0.00 19 1 -0.18 -0.07 0.00 0.06 -0.05 0.01 0.01 0.00 -0.01 20 1 -0.18 -0.07 0.00 0.06 -0.05 -0.01 0.01 0.00 0.01 21 1 -0.09 -0.04 0.00 -0.19 -0.18 0.00 0.05 0.05 0.00 22 23 24 A' E' E' Frequencies -- 1131.2559 1145.6221 1145.6221 Red. masses -- 1.5031 1.2804 1.2804 Frc consts -- 1.1334 0.9901 0.9901 IR Inten -- 0.0000 13.5446 13.5442 Atom AN X Y Z X Y Z X Y Z 1 5 -0.08 -0.01 0.00 0.01 0.05 0.00 -0.04 0.00 0.00 2 5 0.03 0.08 0.00 0.00 0.05 0.00 -0.05 0.01 0.00 3 5 0.05 -0.07 0.00 0.01 0.04 0.00 -0.05 0.00 0.00 4 7 -0.06 0.00 0.00 -0.01 0.00 0.00 0.05 -0.01 0.00 5 7 0.02 0.05 0.00 -0.03 -0.04 0.00 0.01 0.02 0.00 6 7 0.03 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.03 0.00 7 1 0.14 0.26 0.00 0.16 0.33 0.00 -0.11 -0.09 0.00 8 1 0.16 -0.25 0.00 -0.12 0.27 0.00 -0.17 0.19 0.00 9 1 -0.30 -0.01 0.00 0.07 0.06 0.00 -0.38 0.00 0.00 10 6 -0.07 0.00 0.00 -0.01 -0.01 0.00 0.10 0.01 0.00 11 1 0.11 0.19 0.02 0.01 0.01 0.00 -0.16 -0.27 -0.04 12 1 0.06 -0.36 0.00 0.01 -0.05 0.00 -0.09 0.53 0.00 13 1 0.11 0.19 -0.02 0.01 0.01 0.00 -0.16 -0.27 0.04 14 6 0.03 0.06 0.00 -0.04 -0.08 0.00 0.02 0.04 0.00 15 1 0.11 -0.19 -0.02 -0.14 0.25 0.03 0.07 -0.12 -0.02 16 1 0.11 -0.19 0.02 -0.14 0.25 -0.03 0.07 -0.12 0.02 17 1 -0.34 0.13 0.00 0.47 -0.17 0.00 -0.21 0.08 0.00 18 6 0.04 -0.06 0.00 0.04 -0.07 0.00 0.03 -0.04 0.00 19 1 -0.22 0.00 -0.02 -0.27 0.00 -0.03 -0.17 0.01 -0.02 20 1 -0.22 0.00 0.02 -0.27 0.00 0.03 -0.17 0.01 0.02 21 1 0.28 0.23 0.00 0.34 0.28 0.00 0.24 0.20 0.00 25 26 27 E' E' A" Frequencies -- 1180.3523 1180.3523 1195.6106 Red. masses -- 1.8241 1.8241 1.2906 Frc consts -- 1.4973 1.4973 1.0870 IR Inten -- 0.2786 0.2785 4.3843 Atom AN X Y Z X Y Z X Y Z 1 5 0.04 0.01 0.00 0.00 0.04 0.00 0.00 0.00 -0.01 2 5 0.03 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 -0.01 3 5 0.04 0.01 0.00 -0.01 0.03 0.00 0.00 0.00 -0.01 4 7 -0.01 0.01 0.00 0.01 0.15 0.00 0.00 0.00 0.04 5 7 0.11 -0.07 0.00 -0.08 0.04 0.00 0.00 0.00 0.04 6 7 0.12 0.06 0.00 0.06 0.03 0.00 0.00 0.00 0.04 7 1 -0.16 -0.34 0.00 -0.34 -0.51 0.00 0.00 0.00 0.06 8 1 -0.13 0.32 0.00 0.32 -0.54 0.00 0.00 0.00 0.06 9 1 -0.71 0.01 0.00 0.02 0.05 0.00 0.00 0.00 0.06 10 6 -0.03 -0.01 0.00 0.01 -0.13 0.00 0.00 0.00 -0.08 11 1 0.06 0.08 0.01 -0.01 -0.14 -0.01 0.04 -0.37 0.10 12 1 0.03 -0.19 0.00 -0.01 -0.09 0.00 0.00 0.00 0.15 13 1 0.06 0.08 -0.01 -0.01 -0.14 0.01 -0.04 0.37 0.10 14 6 -0.11 0.03 0.00 0.05 -0.06 0.00 0.00 0.00 -0.08 15 1 -0.13 0.12 0.01 0.02 0.04 0.01 0.34 -0.15 0.10 16 1 -0.13 0.12 -0.01 0.02 0.04 -0.01 -0.34 0.15 0.10 17 1 0.03 0.01 0.00 0.19 -0.09 0.00 0.00 0.00 0.15 18 6 -0.11 -0.05 0.00 -0.03 -0.06 0.00 0.00 0.00 -0.08 19 1 -0.06 -0.06 0.00 -0.15 -0.03 -0.02 -0.30 -0.22 0.10 20 1 -0.06 -0.06 0.00 -0.15 -0.03 0.02 0.30 0.22 0.10 21 1 -0.14 -0.09 0.00 0.09 0.09 0.00 0.00 0.00 0.15 28 29 30 E" E" A' Frequencies -- 1195.6839 1195.6839 1246.0137 Red. masses -- 1.2916 1.2916 1.3705 Frc consts -- 1.0879 1.0879 1.2536 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 -0.01 -0.11 0.00 0.00 2 5 0.00 0.00 -0.01 0.00 0.00 0.00 0.05 0.09 0.00 3 5 0.00 0.00 0.01 0.00 0.00 0.00 0.06 -0.09 0.00 4 7 0.00 0.00 0.02 0.00 0.00 -0.06 0.01 0.00 0.00 5 7 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 -0.01 0.00 6 7 0.00 0.00 0.04 0.00 0.00 0.05 -0.01 0.01 0.00 7 1 0.00 0.00 0.05 0.00 0.00 0.00 -0.28 -0.48 0.00 8 1 0.00 0.00 -0.03 0.00 0.00 -0.04 -0.27 0.48 0.00 9 1 0.00 0.00 -0.02 0.00 0.00 0.04 0.55 -0.01 0.00 10 6 0.00 0.00 -0.04 0.00 0.00 0.10 -0.02 0.00 0.00 11 1 0.02 -0.19 0.05 -0.06 0.49 -0.13 0.03 0.05 0.01 12 1 0.00 0.00 0.08 0.00 0.00 -0.20 0.01 -0.09 0.00 13 1 -0.02 0.19 0.05 0.06 -0.49 -0.13 0.03 0.05 -0.01 14 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.01 0.02 0.00 15 1 -0.48 0.21 -0.14 0.07 -0.03 0.02 0.03 -0.04 -0.01 16 1 0.48 -0.21 -0.14 -0.07 0.03 0.02 0.03 -0.04 0.01 17 1 0.00 0.00 -0.21 0.00 0.00 0.03 -0.08 0.04 0.00 18 6 0.00 0.00 -0.07 0.00 0.00 -0.09 0.01 -0.02 0.00 19 1 -0.26 -0.20 0.09 -0.33 -0.25 0.11 -0.05 0.00 -0.01 20 1 0.26 0.20 0.09 0.33 0.25 0.11 -0.05 0.00 0.01 21 1 0.00 0.00 0.14 0.00 0.00 0.17 0.08 0.05 0.00 31 32 33 A' A' E' Frequencies -- 1307.2269 1349.4893 1430.8386 Red. masses -- 5.7096 3.9270 3.5894 Frc consts -- 5.7486 4.2136 4.3296 IR Inten -- 0.0000 0.0000 7.3162 Atom AN X Y Z X Y Z X Y Z 1 5 0.11 -0.04 0.00 0.13 0.03 0.00 0.00 -0.17 0.00 2 5 -0.09 -0.08 0.00 -0.04 -0.13 0.00 0.17 0.00 0.00 3 5 -0.02 0.12 0.00 -0.09 0.10 0.00 -0.06 0.06 0.00 4 7 0.14 0.27 0.00 0.17 -0.15 0.00 -0.10 -0.14 0.00 5 7 0.16 -0.25 0.00 -0.21 -0.07 0.00 0.17 0.09 0.00 6 7 -0.30 -0.02 0.00 0.04 0.22 0.00 -0.16 0.21 0.00 7 1 -0.08 -0.02 0.00 -0.03 -0.12 0.00 -0.02 -0.40 0.00 8 1 0.02 0.08 0.00 -0.09 0.09 0.00 0.20 -0.41 0.00 9 1 0.06 -0.06 0.00 0.12 0.04 0.00 0.10 -0.21 0.00 10 6 -0.06 -0.14 0.00 -0.07 0.08 0.00 0.03 0.07 0.00 11 1 0.10 0.02 0.03 0.13 0.24 0.06 -0.06 -0.05 0.00 12 1 0.04 -0.42 0.00 0.06 -0.27 0.00 0.01 0.12 0.00 13 1 0.10 0.02 -0.03 0.13 0.24 -0.06 -0.06 -0.05 0.00 14 6 -0.10 0.12 0.00 0.11 0.02 0.00 -0.08 -0.03 0.00 15 1 -0.04 -0.09 -0.03 0.14 -0.24 -0.06 -0.07 0.14 0.06 16 1 -0.04 -0.09 0.03 0.14 -0.24 0.06 -0.07 0.14 -0.06 17 1 -0.38 0.18 0.00 -0.26 0.09 0.00 0.20 -0.08 0.00 18 6 0.15 0.02 0.00 -0.03 -0.10 0.00 0.06 -0.07 0.00 19 1 -0.06 0.08 -0.03 -0.28 -0.01 -0.06 -0.23 0.04 -0.06 20 1 -0.06 0.08 0.03 -0.28 -0.01 0.06 -0.23 0.04 0.06 21 1 0.34 0.24 0.00 0.21 0.18 0.00 0.28 0.18 0.00 34 35 36 E' E' E' Frequencies -- 1430.8386 1564.0607 1564.0607 Red. masses -- 3.5894 1.5391 1.5391 Frc consts -- 4.3296 2.2183 2.2183 IR Inten -- 7.3166 189.0950 189.0966 Atom AN X Y Z X Y Z X Y Z 1 5 0.09 -0.07 0.00 0.10 0.01 0.00 -0.01 0.03 0.00 2 5 -0.07 0.10 0.00 0.05 0.04 0.00 0.02 0.08 0.00 3 5 -0.13 -0.13 0.00 0.05 -0.02 0.00 -0.04 0.08 0.00 4 7 0.24 -0.04 0.00 -0.06 0.00 0.00 0.02 -0.05 0.00 5 7 0.02 0.23 0.00 -0.06 -0.02 0.00 0.00 -0.05 0.00 6 7 -0.10 -0.10 0.00 -0.05 -0.01 0.00 0.01 -0.07 0.00 7 1 -0.28 -0.21 0.00 -0.01 -0.09 0.00 -0.09 -0.09 0.00 8 1 -0.27 0.02 0.00 0.01 0.08 0.00 0.07 -0.11 0.00 9 1 -0.47 -0.08 0.00 -0.14 0.01 0.00 0.01 0.04 0.00 10 6 -0.09 0.02 0.00 0.01 0.01 0.00 -0.01 0.12 0.00 11 1 0.14 0.18 0.07 -0.05 -0.05 -0.01 -0.07 -0.39 0.17 12 1 0.03 -0.31 0.00 0.02 0.00 0.00 0.19 -0.44 0.00 13 1 0.14 0.18 -0.07 -0.05 -0.05 0.01 -0.07 -0.39 -0.17 14 6 0.00 -0.08 0.00 0.09 -0.04 0.00 -0.05 0.04 0.00 15 1 -0.06 0.17 0.04 -0.25 0.19 -0.15 0.17 -0.19 0.07 16 1 -0.06 0.17 -0.04 -0.25 0.19 0.15 0.17 -0.19 -0.07 17 1 0.23 -0.13 0.00 -0.41 0.05 0.00 0.24 -0.01 0.00 18 6 0.05 0.05 0.00 0.09 0.05 0.00 0.04 0.04 0.00 19 1 0.05 0.01 0.03 -0.36 -0.11 0.14 -0.13 -0.08 0.10 20 1 0.05 0.01 -0.03 -0.36 -0.11 -0.14 -0.13 -0.08 -0.10 21 1 -0.03 -0.05 0.00 -0.24 -0.34 0.00 -0.15 -0.18 0.00 37 38 39 A' E' E' Frequencies -- 1580.1742 1609.7391 1609.7391 Red. masses -- 1.1890 2.5794 2.5794 Frc consts -- 1.7492 3.9381 3.9381 IR Inten -- 0.0000 202.4159 202.4260 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.01 0.00 0.24 0.00 0.00 0.05 0.05 0.00 2 5 0.01 0.00 0.00 0.07 0.05 0.00 0.09 0.21 0.00 3 5 -0.01 0.00 0.00 0.12 -0.12 0.00 -0.07 0.17 0.00 4 7 0.00 0.00 0.00 -0.12 0.03 0.00 -0.01 -0.13 0.00 5 7 0.00 0.00 0.00 -0.13 0.02 0.00 -0.02 -0.11 0.00 6 7 0.00 0.00 0.00 -0.12 0.01 0.00 -0.03 -0.13 0.00 7 1 0.01 -0.01 0.00 0.00 -0.10 0.00 -0.18 -0.25 0.00 8 1 -0.01 -0.01 0.00 -0.07 0.22 0.00 0.14 -0.19 0.00 9 1 0.00 0.01 0.00 -0.31 0.00 0.00 -0.07 0.06 0.00 10 6 0.00 -0.07 0.00 0.03 0.01 0.00 -0.01 -0.05 0.00 11 1 0.08 0.29 -0.10 -0.14 -0.08 -0.06 0.14 0.31 -0.06 12 1 -0.14 0.32 0.00 0.05 -0.07 0.00 -0.16 0.37 0.00 13 1 0.08 0.29 0.10 -0.14 -0.08 0.06 0.14 0.31 0.06 14 6 -0.06 0.04 0.00 -0.03 0.04 0.00 0.02 0.01 0.00 15 1 0.22 -0.21 0.10 0.17 -0.32 0.02 -0.10 0.00 -0.08 16 1 0.22 -0.21 -0.10 0.17 -0.32 -0.02 -0.10 0.00 0.08 17 1 0.35 -0.04 0.00 0.39 -0.03 0.00 -0.13 0.03 0.00 18 6 0.06 0.04 0.00 -0.03 -0.02 0.00 -0.04 0.01 0.00 19 1 -0.29 -0.08 0.10 0.22 0.07 -0.08 0.29 -0.06 0.02 20 1 -0.29 -0.08 -0.10 0.22 0.07 0.08 0.29 -0.06 -0.02 21 1 -0.20 -0.28 0.00 0.19 0.24 0.00 0.15 0.23 0.00 40 41 42 A" E" E" Frequencies -- 1660.8879 1661.1833 1661.1833 Red. masses -- 1.0510 1.0508 1.0508 Frc consts -- 1.7081 1.7084 1.7084 IR Inten -- 13.9219 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 10 6 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.04 11 1 -0.22 -0.16 -0.03 -0.22 -0.16 -0.03 0.22 0.16 0.03 12 1 0.00 0.00 -0.43 0.00 0.00 -0.42 0.00 0.00 0.43 13 1 0.22 0.16 -0.03 0.22 0.16 -0.03 -0.22 -0.16 0.03 14 6 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 15 1 0.03 -0.27 -0.03 -0.04 0.37 0.05 -0.01 0.09 0.01 16 1 -0.03 0.27 -0.03 0.04 -0.37 0.05 0.01 -0.09 0.01 17 1 0.00 0.00 -0.43 0.00 0.00 0.58 0.00 0.00 0.15 18 6 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.05 19 1 -0.25 0.11 -0.03 -0.10 0.04 -0.01 -0.34 0.15 -0.05 20 1 0.25 -0.11 -0.03 0.10 -0.04 -0.01 0.34 -0.15 -0.05 21 1 0.00 0.00 -0.43 0.00 0.00 -0.16 0.00 0.00 -0.58 43 44 45 A' E' E' Frequencies -- 1668.6235 1670.8891 1670.8891 Red. masses -- 1.0497 1.0804 1.0804 Frc consts -- 1.7221 1.7772 1.7772 IR Inten -- 0.0000 30.5693 30.5706 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 -0.02 -0.01 0.00 0.02 0.00 0.00 2 5 0.00 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.01 0.00 3 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 4 7 0.01 0.00 0.00 0.01 0.01 0.00 -0.03 0.01 0.00 5 7 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 6 7 0.00 0.01 0.00 0.01 0.02 0.00 -0.01 0.02 0.00 7 1 0.00 0.00 0.00 0.02 0.03 0.00 0.02 0.01 0.00 8 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 9 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.02 -0.01 0.00 10 6 0.03 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 11 1 -0.29 0.11 -0.23 -0.03 0.00 -0.02 0.40 -0.17 0.32 12 1 0.09 -0.17 0.00 0.01 -0.03 0.00 -0.12 0.25 0.00 13 1 -0.29 0.11 0.23 -0.03 0.00 0.02 0.40 -0.17 -0.32 14 6 -0.02 -0.03 0.00 0.02 0.03 0.00 -0.01 -0.02 0.00 15 1 0.24 0.19 0.23 -0.31 -0.24 -0.29 0.16 0.11 0.14 16 1 0.24 0.19 -0.23 -0.31 -0.24 0.29 0.16 0.11 -0.14 17 1 -0.20 0.01 0.00 0.25 -0.02 0.00 -0.11 0.00 0.00 18 6 -0.02 0.03 0.00 -0.02 0.03 0.00 -0.01 0.02 0.00 19 1 0.05 -0.30 0.23 0.04 -0.36 0.27 0.04 -0.24 0.18 20 1 0.05 -0.30 -0.23 0.04 -0.36 -0.27 0.04 -0.24 -0.18 21 1 0.11 0.17 0.00 0.12 0.19 0.00 0.09 0.14 0.00 46 47 48 E' E' A' Frequencies -- 3050.2603 3050.2603 3053.5106 Red. masses -- 1.1051 1.1051 1.1078 Frc consts -- 6.0579 6.0579 6.0854 IR Inten -- 28.0666 28.0691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.07 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 2 5 0.00 0.00 0.00 -0.07 0.04 0.00 -0.05 0.03 0.00 3 5 -0.06 -0.03 0.00 -0.04 -0.02 0.00 0.05 0.03 0.00 4 7 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 0.00 0.70 -0.41 0.00 0.50 -0.29 0.00 8 1 0.61 0.35 0.00 0.36 0.21 0.00 -0.50 -0.29 0.00 9 1 0.00 0.71 0.00 0.00 -0.40 0.00 0.00 0.57 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 E' E' A' Frequencies -- 3291.6657 3291.6657 3291.8979 Red. masses -- 1.0358 1.0358 1.0359 Frc consts -- 6.6127 6.6127 6.6141 IR Inten -- 14.4705 14.4706 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 11 1 -0.17 0.12 0.29 0.16 -0.11 -0.28 -0.17 0.12 0.29 12 1 0.28 0.10 0.00 -0.27 -0.10 0.00 0.28 0.10 0.00 13 1 -0.17 0.12 -0.29 0.16 -0.11 0.28 -0.17 0.12 -0.29 14 6 0.04 -0.01 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 15 1 -0.25 -0.12 0.39 -0.07 -0.03 0.11 0.18 0.09 -0.29 16 1 -0.25 -0.12 -0.39 -0.07 -0.03 -0.11 0.18 0.09 0.29 17 1 0.07 0.39 0.00 0.02 0.11 0.00 -0.05 -0.29 0.00 18 6 0.01 0.01 0.00 0.03 0.03 0.00 0.02 0.02 0.00 19 1 -0.01 -0.07 -0.10 -0.02 -0.28 -0.39 -0.02 -0.20 -0.29 20 1 -0.01 -0.07 0.10 -0.02 -0.28 0.39 -0.02 -0.20 0.29 21 1 -0.08 0.06 0.00 -0.31 0.26 0.00 -0.22 0.19 0.00 52 53 54 E" E" A" Frequencies -- 3447.4748 3447.4748 3447.5908 Red. masses -- 1.1082 1.1082 1.1083 Frc consts -- 7.7600 7.7600 7.7611 IR Inten -- 0.0000 0.0000 6.5356 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 0.06 11 1 -0.21 0.14 0.35 -0.18 0.12 0.30 0.20 -0.13 -0.33 12 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 13 1 0.21 -0.14 0.35 0.18 -0.12 0.30 -0.20 0.13 -0.33 14 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.06 15 1 0.29 0.14 -0.44 -0.10 -0.05 0.15 0.22 0.10 -0.33 16 1 -0.29 -0.14 -0.44 0.10 0.05 0.15 -0.22 -0.10 -0.33 17 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 6 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 0.06 19 1 0.00 0.06 0.09 -0.02 -0.33 -0.46 -0.02 -0.24 -0.33 20 1 0.00 -0.06 0.09 0.02 0.33 -0.46 0.02 0.24 -0.33 21 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 55 56 57 A' E' E' Frequencies -- 3478.6975 3478.7006 3478.7006 Red. masses -- 1.1092 1.1092 1.1092 Frc consts -- 7.9082 7.9088 7.9088 IR Inten -- 0.0000 0.2584 0.2581 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.06 0.00 0.00 0.05 0.00 0.00 -0.06 0.00 0.00 11 1 0.09 -0.07 -0.17 -0.08 0.06 0.15 0.10 -0.08 -0.19 12 1 0.47 0.17 0.00 -0.40 -0.14 0.00 0.52 0.19 0.00 13 1 0.09 -0.07 0.17 -0.08 0.06 -0.15 0.10 -0.08 0.19 14 6 0.02 0.05 0.00 0.03 0.07 0.00 0.00 0.01 0.00 15 1 -0.10 -0.05 0.17 -0.15 -0.07 0.24 -0.02 -0.01 0.03 16 1 -0.10 -0.05 -0.17 -0.15 -0.07 -0.24 -0.02 -0.01 -0.03 17 1 -0.09 -0.49 0.00 -0.13 -0.68 0.00 -0.02 -0.09 0.00 18 6 0.03 -0.05 0.00 -0.02 0.03 0.00 -0.04 0.06 0.00 19 1 0.01 0.11 0.17 -0.01 -0.06 -0.09 -0.02 -0.15 -0.22 20 1 0.01 0.11 -0.17 -0.01 -0.06 0.09 -0.02 -0.15 0.22 21 1 -0.38 0.32 0.00 0.20 -0.17 0.00 0.49 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 5 and mass 11.00931 Atom 3 has atomic number 5 and mass 11.00931 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 123.13104 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1069.703151069.703152104.72010 X -0.56152 0.82747 0.00000 Y 0.82747 0.56152 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08097 0.08097 0.04115 Rotational constants (GHZ): 1.68714 1.68714 0.85747 Zero-point vibrational energy 503610.8 (Joules/Mol) 120.36587 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.76 33.76 34.29 243.42 293.28 (Kelvin) 293.28 407.16 407.16 542.17 542.17 683.91 692.70 692.70 715.45 833.42 1362.55 1393.65 1393.65 1415.64 1415.64 1437.45 1627.62 1648.29 1648.29 1698.26 1698.26 1720.21 1720.32 1720.32 1792.73 1880.81 1941.61 2058.66 2058.66 2250.33 2250.33 2273.52 2316.05 2316.05 2389.64 2390.07 2390.07 2400.77 2404.03 2404.03 4388.64 4388.64 4393.32 4735.97 4735.97 4736.30 4960.14 4960.14 4960.31 5005.06 5005.07 5005.07 Zero-point correction= 0.191815 (Hartree/Particle) Thermal correction to Energy= 0.202182 Thermal correction to Enthalpy= 0.203126 Thermal correction to Gibbs Free Energy= 0.154382 Sum of electronic and zero-point Energies= -355.954168 Sum of electronic and thermal Energies= -355.943801 Sum of electronic and thermal Enthalpies= -355.942856 Sum of electronic and thermal Free Energies= -355.991601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 126.871 35.533 102.591 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.338 Rotational 0.889 2.981 27.084 Vibrational 125.094 29.571 35.169 Vibration 1 0.593 1.985 6.317 Vibration 2 0.593 1.985 6.317 Vibration 3 0.593 1.985 6.286 Vibration 4 0.625 1.880 2.445 Vibration 5 0.640 1.834 2.098 Vibration 6 0.640 1.834 2.098 Vibration 7 0.682 1.705 1.516 Vibration 8 0.682 1.705 1.516 Vibration 9 0.747 1.520 1.052 Vibration 10 0.747 1.520 1.052 Vibration 11 0.832 1.305 0.723 Vibration 12 0.838 1.291 0.706 Vibration 13 0.838 1.291 0.706 Vibration 14 0.853 1.256 0.665 Vibration 15 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.975723D-71 -71.010673 -163.508118 Total V=0 0.165203D+18 17.218017 39.645949 Vib (Bot) 0.981148D-84 -84.008265 -193.436180 Vib (Bot) 1 0.882699D+01 0.945813 2.177814 Vib (Bot) 2 0.882699D+01 0.945813 2.177814 Vib (Bot) 3 0.869077D+01 0.939058 2.162262 Vib (Bot) 4 0.119146D+01 0.076079 0.175178 Vib (Bot) 5 0.976757D+00 -0.010213 -0.023517 Vib (Bot) 6 0.976757D+00 -0.010213 -0.023517 Vib (Bot) 7 0.678316D+00 -0.168568 -0.388143 Vib (Bot) 8 0.678316D+00 -0.168568 -0.388143 Vib (Bot) 9 0.480871D+00 -0.317971 -0.732155 Vib (Bot) 10 0.480871D+00 -0.317971 -0.732155 Vib (Bot) 11 0.353248D+00 -0.451920 -1.040584 Vib (Bot) 12 0.346947D+00 -0.459737 -1.058582 Vib (Bot) 13 0.346947D+00 -0.459737 -1.058582 Vib (Bot) 14 0.331315D+00 -0.479759 -1.104685 Vib (Bot) 15 0.263260D+00 -0.579615 -1.334612 Vib (V=0) 0.166121D+05 4.220425 9.717887 Vib (V=0) 1 0.934114D+01 0.970400 2.234428 Vib (V=0) 2 0.934114D+01 0.970400 2.234428 Vib (V=0) 3 0.920514D+01 0.964031 2.219763 Vib (V=0) 4 0.179212D+01 0.253367 0.583399 Vib (V=0) 5 0.159729D+01 0.203385 0.468311 Vib (V=0) 6 0.159729D+01 0.203385 0.468311 Vib (V=0) 7 0.134268D+01 0.127973 0.294669 Vib (V=0) 8 0.134268D+01 0.127973 0.294669 Vib (V=0) 9 0.119371D+01 0.076900 0.177068 Vib (V=0) 10 0.119371D+01 0.076900 0.177068 Vib (V=0) 11 0.111220D+01 0.046181 0.106337 Vib (V=0) 12 0.110858D+01 0.044768 0.103082 Vib (V=0) 13 0.110858D+01 0.044768 0.103082 Vib (V=0) 14 0.109981D+01 0.041317 0.095136 Vib (V=0) 15 0.106507D+01 0.027379 0.063042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.537040D+08 7.730007 17.798998 Rotational 0.185176D+06 5.267586 12.129064 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 -0.000076878 0.000031197 0.000000000 2 5 0.000065456 0.000050980 0.000000000 3 5 0.000011422 -0.000082177 0.000000000 4 7 -0.000176175 -0.000087079 0.000000000 5 7 0.000012675 0.000196111 0.000000000 6 7 0.000163500 -0.000109033 0.000000000 7 1 -0.000027890 0.000011652 0.000000000 8 1 0.000024036 0.000018328 0.000000000 9 1 0.000003855 -0.000029980 0.000000000 10 6 -0.000000532 -0.000020005 0.000000000 11 1 0.000009237 0.000013848 -0.000033565 12 1 0.000013665 0.000012652 0.000000000 13 1 0.000009237 0.000013848 0.000033565 14 6 -0.000017058 0.000010463 0.000000000 15 1 0.000007374 -0.000014923 0.000033565 16 1 0.000007374 -0.000014923 -0.000033565 17 1 0.000004125 -0.000018161 0.000000000 18 6 0.000017590 0.000009542 0.000000000 19 1 -0.000016611 0.000001075 0.000033565 20 1 -0.000016611 0.000001075 -0.000033565 21 1 -0.000017790 0.000005508 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196111 RMS 0.000048781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00002 0.00002 0.00002 0.00367 0.00416 Eigenvalues --- 0.00416 0.00795 0.00795 0.01822 0.02104 Eigenvalues --- 0.02586 0.02586 0.03671 0.03671 0.04264 Eigenvalues --- 0.06239 0.06239 0.06892 0.08638 0.08638 Eigenvalues --- 0.09223 0.10979 0.10979 0.12988 0.13946 Eigenvalues --- 0.13946 0.14301 0.14595 0.14595 0.16175 Eigenvalues --- 0.16998 0.16998 0.20119 0.20119 0.23446 Eigenvalues --- 0.23891 0.26979 0.33063 0.33063 0.51775 Eigenvalues --- 0.51775 0.56882 0.75724 0.75724 0.76056 Eigenvalues --- 0.89996 0.94722 0.94722 0.98475 0.99281 Eigenvalues --- 1.00300 1.01450 1.01450 1.06268 1.06268 Eigenvalues --- 1.23655 1.23655 Angle between quadratic step and forces= 67.81 degrees. ClnCor: largest displacement from symmetrization is 5.24D-09 for atom 19. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 1.26D-15 for atom 17. TrRot= 0.000000 0.000000 0.000000 0.000008 0.000000 0.000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00803 -0.00008 0.00000 0.00030 0.00034 0.00838 Y1 -2.74413 0.00003 0.00000 0.00000 0.00000 -2.74413 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.38050 0.00007 0.00000 -0.00015 -0.00017 -2.38067 Y2 1.36511 0.00005 0.00000 -0.00026 -0.00030 1.36481 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 2.37247 0.00001 0.00000 -0.00016 -0.00018 2.37230 Y3 1.37902 -0.00008 0.00000 0.00026 0.00030 1.37932 Z3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X4 0.00000 -0.00018 0.00000 -0.00064 -0.00068 -0.00068 Y4 2.68959 -0.00009 0.00000 -0.00014 -0.00014 2.68945 Z4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X5 2.32925 0.00001 0.00000 0.00020 0.00022 2.32948 Y5 -1.34480 0.00020 0.00000 0.00063 0.00066 -1.34413 Z5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X6 -2.32925 0.00016 0.00000 0.00044 0.00046 -2.32879 Y6 -1.34480 -0.00011 0.00000 -0.00049 -0.00052 -1.34532 Z6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X7 -4.29573 -0.00003 0.00000 -0.00051 -0.00055 -4.29628 Y7 2.47318 0.00001 0.00000 -0.00072 -0.00079 2.47240 Z7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X8 4.28971 0.00002 0.00000 -0.00037 -0.00041 4.28930 Y8 2.48362 0.00002 0.00000 0.00081 0.00087 2.48449 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X9 0.00603 0.00000 0.00000 0.00088 0.00096 0.00698 Y9 -4.95681 -0.00003 0.00000 -0.00008 -0.00008 -4.95689 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 -0.03258 0.00000 0.00000 0.00012 0.00003 -0.03255 Y10 5.53981 -0.00002 0.00000 -0.00009 -0.00009 5.53972 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -1.02183 0.00001 0.00000 0.00038 0.00029 -1.02154 Y11 6.25933 0.00001 0.00000 0.00049 0.00047 6.25980 Z11 1.69354 -0.00003 0.00000 -0.00016 -0.00016 1.69338 X12 1.92121 0.00001 0.00000 0.00035 0.00026 1.92146 Y12 6.26266 0.00001 0.00000 -0.00063 -0.00060 6.26206 Z12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X13 -1.02183 0.00001 0.00000 0.00038 0.00029 -1.02154 Y13 6.25933 0.00001 0.00000 0.00049 0.00047 6.25980 Z13 -1.69354 0.00003 0.00000 0.00016 0.00016 -1.69338 X14 4.81391 -0.00002 0.00000 -0.00014 -0.00010 4.81381 Y14 -2.74169 0.00001 0.00000 -0.00006 0.00002 -2.74167 Z14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X15 5.93165 0.00001 0.00000 0.00023 0.00026 5.93191 Y15 -2.24473 -0.00001 0.00000 -0.00058 -0.00049 -2.24522 Z15 -1.69354 0.00003 0.00000 0.00016 0.00016 -1.69338 X16 5.93165 0.00001 0.00000 0.00023 0.00026 5.93191 Y16 -2.24473 -0.00001 0.00000 -0.00058 -0.00049 -2.24522 Z16 1.69354 -0.00003 0.00000 -0.00016 -0.00016 1.69338 X17 4.46302 0.00000 0.00000 -0.00072 -0.00065 4.46237 Y17 -4.79514 -0.00002 0.00000 0.00001 0.00008 -4.79506 Z17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X18 -4.78133 0.00002 0.00000 0.00002 0.00006 -4.78126 Y18 -2.79812 0.00001 0.00000 0.00015 0.00007 -2.79805 Z18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X19 -4.90982 -0.00002 0.00000 -0.00061 -0.00055 -4.91037 Y19 -4.01459 0.00000 0.00000 0.00009 0.00001 -4.01458 Z19 -1.69354 0.00003 0.00000 0.00016 0.00016 -1.69338 X20 -4.90982 -0.00002 0.00000 -0.00061 -0.00055 -4.91037 Y20 -4.01459 0.00000 0.00000 0.00009 0.00001 -4.01458 Z20 1.69354 -0.00003 0.00000 -0.00016 -0.00016 1.69338 X21 -6.38422 -0.00002 0.00000 0.00037 0.00039 -6.38383 Y21 -1.46752 0.00001 0.00000 0.00062 0.00052 -1.46699 Z21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000958 0.001800 YES RMS Displacement 0.000354 0.001200 YES Predicted change in Energy=-2.108916D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-14-33-2\Freq\RB3LYP\LANL2MB\C3H12B3N3\SCAN-USER-1\14-Mar- 2011\0\\# freq b3lyp/lanl2mb geom=connectivity pop=(full,nbo)\\N-boraz ine freq 2\\0,1\B,0.004251,-1.452132,0.\B,-1.2597087016,0.722384526,0. \B,1.2554577016,0.729747474,0.\N,0.,1.42327,0.\N,1.2325879764,-0.71163 5,0.\N,-1.2325879764,-0.711635,0.\H,-2.273205,1.308753,0.\H,2.27001584 53,1.314276778,0.\H,0.0031891547,-2.623029778,0.\C,-0.017242,2.931542, 0.\H,-0.540729,3.312293,0.896182\H,1.016658,3.314056,0.\H,-0.540729,3. 312293,-0.896182\C,2.5474108443,-1.45083899,0.\H,3.1388943828,-1.18786 14494,-0.896182\H,3.1388943828,-1.1878614494,0.896182\H,2.3617276856,- 2.537479655,0.\C,-2.5301688443,-1.48070301,0.\H,-2.5981653828,-2.12443 15506,-0.896182\H,-2.5981653828,-2.1244315506,0.896182\H,-3.3783856856 ,-0.776576345,0.\\Version=EM64L-G09RevB.01\State=1-A'\HF=-356.1459828\ RMSD=9.772e-09\RMSF=4.878e-05\ZeroPoint=0.1918152\Thermal=0.2021822\Di 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00003357,0.00001779,-0.00000551,0.\\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 57.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 14 12:24:41 2011.