Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7576. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-May-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\ceh15\Labs\2nd Year\Term 3 Inorganic Computational\Bor azine\ceh15_borazine_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop= full ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------ Borazine Frequency ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.13008 -1.56957 0.00002 H 0.26899 -2.40422 0.00002 H 2.42433 -1.05993 0.0001 H 1.94763 1.43508 0.00002 H -0.29425 2.62948 -0.00005 H -2.21663 0.96916 0.00002 B -0.16134 1.44196 -0.00002 B 1.32945 -0.58127 0.00002 B -1.16811 -0.8607 0. N 1.13471 0.83611 -0.00001 N -1.29145 0.56462 0.00003 N 0.15674 -1.40073 -0.00004 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 1 0 -2.130077 -1.569566 0.000021 2 1 0 0.268985 -2.404223 0.000022 3 1 0 2.424330 -1.059925 0.000102 4 1 0 1.947629 1.435075 0.000021 5 1 0 -0.294246 2.629484 -0.000047 6 1 0 -2.216627 0.969158 0.000019 7 5 0 -0.161339 1.441961 -0.000015 8 5 0 1.329454 -0.581265 0.000024 9 5 0 -1.168111 -0.860703 0.000004 10 7 0 1.134709 0.836111 -0.000012 11 7 0 -1.291451 0.564624 0.000026 12 7 0 0.156741 -1.400730 -0.000044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540108 0.000000 3 H 4.582833 2.540207 0.000000 4 H 5.065131 4.190233 2.540132 0.000000 5 H 4.582826 5.065119 4.582837 2.540200 0.000000 6 H 2.540199 4.190223 5.065142 4.190239 2.540124 7 B 3.597947 3.870182 3.597932 2.108979 1.194937 8 B 3.597929 2.108974 1.194935 2.108973 3.597959 9 B 1.194933 2.108957 3.597961 3.870198 3.597922 10 N 4.055380 3.353989 2.293049 1.009751 2.293055 11 N 2.293046 3.353955 4.055390 3.354001 2.293047 12 N 2.293042 1.009751 2.293056 3.353963 4.055369 6 7 8 9 10 6 H 0.000000 7 B 2.108969 0.000000 8 B 3.870207 2.513147 0.000000 9 B 2.108975 2.513136 2.513149 0.000000 10 N 3.353976 1.430662 1.430692 2.860447 0.000000 11 N 1.009752 1.430690 2.860455 1.430654 2.441302 12 N 3.353989 2.860431 1.430657 1.430686 2.441286 11 12 11 N 0.000000 12 N 2.441286 0.000000 Stoichiometry B3H6N3 Framework group C1[X(B3H6N3)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.094260 -1.617047 0.000021 2 1 0 0.322957 -2.397570 0.000022 3 1 0 2.447541 -1.005166 0.000102 4 1 0 1.914881 1.478489 0.000021 5 1 0 -0.353275 2.622206 -0.000047 6 1 0 -2.237851 0.919090 0.000019 7 5 0 -0.193709 1.437970 -0.000015 8 5 0 1.342183 -0.551236 0.000024 9 5 0 -1.148470 -0.886741 0.000004 10 7 0 1.115629 0.861405 -0.000012 11 7 0 -1.303816 0.535453 0.000026 12 7 0 0.188185 -1.396853 -0.000044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2684381 5.2683754 2.6342034 Standard basis: 6-31G(d,p) (6D, 7F) There are 120 symmetry adapted cartesian basis functions of A symmetry. There are 120 symmetry adapted basis functions of A symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7427344575 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.85D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=27367172. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -242.684598914 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 120 NOA= 21 NOB= 21 NVA= 99 NVB= 99 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=27305461. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.33D-15 2.56D-09 XBig12= 4.71D+01 3.40D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.33D-15 2.56D-09 XBig12= 3.05D+00 4.12D-01. 36 vectors produced by pass 2 Test12= 5.33D-15 2.56D-09 XBig12= 3.14D-02 3.28D-02. 36 vectors produced by pass 3 Test12= 5.33D-15 2.56D-09 XBig12= 8.61D-05 1.63D-03. 36 vectors produced by pass 4 Test12= 5.33D-15 2.56D-09 XBig12= 6.80D-08 3.88D-05. 25 vectors produced by pass 5 Test12= 5.33D-15 2.56D-09 XBig12= 4.26D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 5.33D-15 2.56D-09 XBig12= 4.99D-14 4.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 208 with 39 vectors. Isotropic polarizability for W= 0.000000 50.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 Alpha occ. eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 Alpha occ. eigenvalues -- -0.52455 -0.52454 -0.43400 -0.43400 -0.43198 Alpha occ. eigenvalues -- -0.38649 -0.36130 -0.31995 -0.31995 -0.27591 Alpha occ. eigenvalues -- -0.27590 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08952 0.11824 0.11824 Alpha virt. eigenvalues -- 0.12494 0.16900 0.19643 0.19643 0.24253 Alpha virt. eigenvalues -- 0.27182 0.27183 0.28696 0.34561 0.34562 Alpha virt. eigenvalues -- 0.42103 0.45498 0.45498 0.47911 0.47912 Alpha virt. eigenvalues -- 0.50084 0.55303 0.55303 0.63673 0.67010 Alpha virt. eigenvalues -- 0.76391 0.76393 0.79018 0.79018 0.83802 Alpha virt. eigenvalues -- 0.83802 0.87426 0.88027 0.88494 0.88911 Alpha virt. eigenvalues -- 0.88911 1.02090 1.07219 1.07220 1.09347 Alpha virt. eigenvalues -- 1.11081 1.12903 1.20957 1.20958 1.24712 Alpha virt. eigenvalues -- 1.24712 1.30854 1.30855 1.31028 1.42170 Alpha virt. eigenvalues -- 1.42171 1.49851 1.66268 1.74471 1.74472 Alpha virt. eigenvalues -- 1.80264 1.80265 1.84794 1.84795 1.91397 Alpha virt. eigenvalues -- 1.93277 1.93277 1.98902 2.14871 2.14871 Alpha virt. eigenvalues -- 2.29921 2.32516 2.33069 2.33069 2.34731 Alpha virt. eigenvalues -- 2.34731 2.35655 2.37692 2.37693 2.44112 Alpha virt. eigenvalues -- 2.47244 2.49616 2.49616 2.59834 2.59834 Alpha virt. eigenvalues -- 2.71118 2.71119 2.73524 2.90051 2.90052 Alpha virt. eigenvalues -- 2.90129 3.11325 3.14819 3.14820 3.15235 Alpha virt. eigenvalues -- 3.44216 3.44216 3.56571 3.62911 3.62912 Alpha virt. eigenvalues -- 4.02026 4.16617 4.16618 4.31299 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.31547 -14.31547 -14.31546 -6.74680 -6.74679 1 1 H 1S 0.00000 0.00001 0.00001 -0.00056 0.00003 2 2S 0.00001 0.00002 0.00006 0.00412 -0.00003 3 3PX -0.00001 -0.00001 -0.00001 -0.00002 -0.00006 4 3PY 0.00000 -0.00001 -0.00001 -0.00002 0.00007 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00018 0.00008 0.00011 -0.00023 -0.00002 7 2S -0.00033 -0.00016 -0.00027 0.00024 -0.00041 8 3PX 0.00001 0.00001 0.00000 0.00000 -0.00023 9 3PY -0.00009 -0.00003 -0.00002 0.00023 -0.00024 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00001 0.00000 0.00001 -0.00063 0.00051 12 2S 0.00001 0.00001 0.00006 0.00408 0.00026 13 3PX 0.00001 0.00000 0.00002 0.00001 0.00015 14 3PY 0.00000 0.00001 -0.00001 0.00000 -0.00001 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00002 -0.00013 0.00018 -0.00022 0.00000 17 2S 0.00003 0.00022 -0.00039 0.00029 0.00002 18 3PX -0.00002 -0.00006 0.00005 -0.00021 -0.00034 19 3PY -0.00001 -0.00005 0.00004 -0.00016 0.00044 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00001 0.00000 0.00001 -0.00063 -0.00052 22 2S 0.00000 0.00001 0.00006 0.00408 -0.00036 23 3PX 0.00000 0.00001 0.00000 0.00000 -0.00002 24 3PY -0.00001 0.00000 0.00002 0.00001 -0.00015 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S -0.00011 0.00015 0.00013 -0.00023 0.00002 27 2S 0.00020 -0.00028 -0.00030 0.00024 0.00039 28 3PX 0.00006 -0.00007 -0.00003 0.00023 0.00029 29 3PY -0.00002 0.00003 0.00001 -0.00005 0.00020 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00000 0.00001 0.60716 0.71087 32 2S -0.00009 0.00001 0.00023 0.03470 0.04047 33 2PX 0.00012 -0.00045 0.00013 0.00021 0.00021 34 2PY 0.00015 -0.00008 -0.00029 -0.00164 -0.00117 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00040 0.00001 -0.00060 -0.00501 -0.00857 37 3PX -0.00009 0.00034 -0.00008 0.00068 0.00008 38 3PY -0.00015 0.00002 0.00009 -0.00547 0.00271 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX -0.00013 -0.00004 0.00028 -0.00517 -0.00615 41 4YY -0.00005 0.00005 0.00007 -0.00480 -0.00677 42 4ZZ 0.00004 0.00000 -0.00007 -0.00623 -0.00735 43 4XY -0.00008 0.00021 -0.00001 -0.00009 0.00031 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 0.00000 0.00001 0.59580 -0.69194 47 2S 0.00011 -0.00003 0.00022 0.03405 -0.03940 48 2PX -0.00027 -0.00008 -0.00023 -0.00152 0.00106 49 2PY -0.00024 -0.00033 0.00021 0.00062 -0.00050 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S -0.00040 0.00021 -0.00056 -0.00488 0.00830 52 3PX 0.00021 0.00002 0.00005 -0.00516 -0.00244 53 3PY 0.00018 0.00027 -0.00011 0.00205 0.00046 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX 0.00015 0.00008 0.00006 -0.00475 0.00638 56 4YY 0.00004 -0.00016 0.00026 -0.00500 0.00617 57 4ZZ -0.00004 0.00002 -0.00006 -0.00611 0.00715 58 4XY 0.00016 0.00009 0.00004 -0.00019 -0.00045 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 B 1S 0.00000 0.00000 0.00001 0.51209 -0.03779 62 2S 0.00005 0.00016 0.00018 0.02929 -0.00215 63 2PX 0.00034 0.00011 0.00018 0.00119 0.00001 64 2PY -0.00033 0.00023 0.00017 0.00091 -0.00013 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00016 -0.00057 -0.00041 -0.00387 0.00043 67 3PX -0.00025 -0.00008 -0.00002 0.00464 0.00061 68 3PY 0.00025 -0.00017 -0.00004 0.00358 -0.00071 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00022 0.00007 0.00010 -0.00406 -0.00003 71 4YY -0.00014 0.00021 0.00016 -0.00418 0.00070 72 4ZZ -0.00002 -0.00006 -0.00005 -0.00525 0.00039 73 4XY -0.00008 -0.00008 -0.00008 0.00028 0.00013 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 N 1S -0.11911 -0.64340 0.74639 -0.00009 -0.00001 77 2S -0.00416 -0.02253 0.02624 0.00096 -0.00002 78 2PX -0.00005 -0.00024 0.00026 -0.00031 -0.00016 79 2PY -0.00003 -0.00019 0.00020 -0.00023 0.00021 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S -0.00055 -0.00295 0.00325 -0.00845 0.00014 82 3PX 0.00001 0.00011 0.00006 0.00395 0.00192 83 3PY 0.00004 0.00007 0.00004 0.00302 -0.00253 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00103 0.00546 -0.00642 0.00017 0.00027 86 4YY 0.00099 0.00552 -0.00646 0.00026 -0.00031 87 4ZZ 0.00102 0.00551 -0.00634 0.00066 -0.00001 88 4XY -0.00003 -0.00011 0.00009 -0.00021 -0.00009 89 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 90 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 11 N 1S -0.53487 0.67364 0.49534 -0.00006 -0.00024 92 2S -0.01874 0.02363 0.01745 0.00098 -0.00014 93 2PX 0.00023 -0.00029 -0.00020 0.00035 0.00015 94 2PY -0.00009 0.00012 0.00008 -0.00012 0.00009 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S -0.00244 0.00303 0.00211 -0.00858 0.00109 97 3PX -0.00008 0.00006 -0.00010 -0.00460 -0.00121 98 3PY 0.00005 0.00000 0.00004 0.00166 -0.00133 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4XX 0.00452 -0.00569 -0.00427 0.00014 -0.00026 101 4YY 0.00461 -0.00585 -0.00432 0.00036 -0.00034 102 4ZZ 0.00458 -0.00575 -0.00419 0.00066 0.00003 103 4XY 0.00008 -0.00006 -0.00004 0.00016 0.00021 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 N 1S 0.82762 0.34276 0.42755 -0.00006 0.00025 107 2S 0.02901 0.01203 0.01507 0.00098 0.00012 108 2PX 0.00005 0.00002 0.00002 -0.00003 -0.00011 109 2PY -0.00038 -0.00015 -0.00018 0.00037 -0.00013 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 3S 0.00374 0.00152 0.00180 -0.00859 -0.00095 112 3PX -0.00002 0.00002 0.00001 0.00046 0.00137 113 3PY 0.00009 0.00001 -0.00012 -0.00486 0.00094 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 4XX -0.00720 -0.00299 -0.00375 0.00041 0.00024 116 4YY -0.00697 -0.00289 -0.00368 0.00009 0.00038 117 4ZZ -0.00707 -0.00292 -0.00361 0.00066 -0.00005 118 4XY -0.00005 0.00001 -0.00002 0.00007 -0.00019 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -6.74679 -0.88851 -0.83512 -0.83512 -0.55132 1 1 H 1S -0.00064 0.01313 0.00117 -0.01362 -0.01442 2 2S -0.00006 -0.00099 -0.00017 0.00201 -0.00444 3 3PX 0.00013 0.00143 -0.00089 -0.00176 -0.00174 4 3PY 0.00010 0.00110 0.00145 -0.00118 -0.00134 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00089 117 4ZZ 0.00003 0.00060 118 4XY 0.00000 0.00000 0.00029 119 4XZ 0.00000 0.00000 0.00000 0.00011 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00005 Gross orbital populations: 1 1 1 H 1S 0.52875 2 2S 0.55190 3 3PX 0.00337 4 3PY 0.00218 5 3PZ 0.00052 6 2 H 1S 0.52086 7 2S 0.20148 8 3PX 0.00614 9 3PY 0.01413 10 3PZ 0.00700 11 3 H 1S 0.52875 12 2S 0.55190 13 3PX 0.00445 14 3PY 0.00110 15 3PZ 0.00052 16 4 H 1S 0.52086 17 2S 0.20148 18 3PX 0.01119 19 3PY 0.00909 20 3PZ 0.00700 21 5 H 1S 0.52875 22 2S 0.55190 23 3PX 0.00051 24 3PY 0.00504 25 3PZ 0.00052 26 6 H 1S 0.52086 27 2S 0.20148 28 3PX 0.01309 29 3PY 0.00719 30 3PZ 0.00700 31 7 B 1S 1.99177 32 2S 0.54678 33 2PX 0.60055 34 2PY 0.64522 35 2PZ 0.25163 36 3S 0.24548 37 3PX 0.04074 38 3PY 0.11764 39 3PZ 0.16729 40 4XX 0.02931 41 4YY 0.02294 42 4ZZ -0.02133 43 4XY 0.03276 44 4XZ 0.01612 45 4YZ 0.00569 46 8 B 1S 1.99177 47 2S 0.54678 48 2PX 0.63937 49 2PY 0.60640 50 2PZ 0.25162 51 3S 0.24549 52 3PX 0.10756 53 3PY 0.05083 54 3PZ 0.16730 55 4XX 0.02471 56 4YY 0.02940 57 4ZZ -0.02133 58 4XY 0.03090 59 4XZ 0.00706 60 4YZ 0.01475 61 9 B 1S 1.99177 62 2S 0.54678 63 2PX 0.62874 64 2PY 0.61704 65 2PZ 0.25163 66 3S 0.24548 67 3PX 0.08928 68 3PY 0.06911 69 3PZ 0.16729 70 4XX 0.02719 71 4YY 0.02886 72 4ZZ -0.02133 73 4XY 0.02896 74 4XZ 0.00953 75 4YZ 0.01227 76 10 N 1S 1.99164 77 2S 0.77181 78 2PX 0.83689 79 2PY 0.85730 80 2PZ 0.86380 81 3S 0.79865 82 3PX 0.34454 83 3PY 0.34082 84 3PZ 0.68627 85 4XX -0.00581 86 4YY -0.00561 87 4ZZ -0.01870 88 4XY 0.00778 89 4XZ 0.00077 90 4YZ 0.00092 91 11 N 1S 1.99164 92 2S 0.77182 93 2PX 0.81840 94 2PY 0.87579 95 2PZ 0.86380 96 3S 0.79864 97 3PX 0.34793 98 3PY 0.33743 99 3PZ 0.68627 100 4XX -0.00486 101 4YY -0.00431 102 4ZZ -0.01870 103 4XY 0.00553 104 4XZ 0.00064 105 4YZ 0.00105 106 12 N 1S 1.99164 107 2S 0.77182 108 2PX 0.88600 109 2PY 0.80819 110 2PZ 0.86380 111 3S 0.79863 112 3PX 0.33558 113 3PY 0.34978 114 3PZ 0.68626 115 4XX -0.00314 116 4YY -0.00388 117 4ZZ -0.01870 118 4XY 0.00338 119 4XZ 0.00112 120 4YZ 0.00057 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.779578 -0.003445 -0.000098 0.000008 -0.000098 -0.003445 2 H -0.003445 0.455297 -0.003445 -0.000107 0.000008 -0.000107 3 H -0.000098 -0.003445 0.779579 -0.003445 -0.000098 0.000008 4 H 0.000008 -0.000107 -0.003445 0.455295 -0.003445 -0.000107 5 H -0.000098 0.000008 -0.000098 -0.003445 0.779579 -0.003445 6 H -0.003445 -0.000107 0.000008 -0.000107 -0.003445 0.455295 7 B 0.002907 0.000832 0.002907 -0.030041 0.383123 -0.030042 8 B 0.002907 -0.030044 0.383124 -0.030042 0.002907 0.000832 9 B 0.383124 -0.030042 0.002907 0.000832 0.002907 -0.030043 10 N -0.000062 0.002242 -0.037327 0.356184 -0.037325 0.002242 11 N -0.037325 0.002242 -0.000062 0.002242 -0.037327 0.356185 12 N -0.037327 0.356186 -0.037322 0.002242 -0.000062 0.002242 7 8 9 10 11 12 1 H 0.002907 0.002907 0.383124 -0.000062 -0.037325 -0.037327 2 H 0.000832 -0.030044 -0.030042 0.002242 0.002242 0.356186 3 H 0.002907 0.383124 0.002907 -0.037327 -0.000062 -0.037322 4 H -0.030041 -0.030042 0.000832 0.356184 0.002242 0.002242 5 H 0.383123 0.002907 0.002907 -0.037325 -0.037327 -0.000062 6 H -0.030042 0.000832 -0.030043 0.002242 0.356185 0.002242 7 B 3.477650 -0.009030 -0.009025 0.460181 0.460168 -0.017039 8 B -0.009030 3.477668 -0.009023 0.460162 -0.017041 0.460195 9 B -0.009025 -0.009023 3.477654 -0.017039 0.460188 0.460166 10 N 0.460181 0.460162 -0.017039 6.335084 -0.026635 -0.026642 11 N 0.460168 -0.017041 0.460188 -0.026635 6.335058 -0.026637 12 N -0.017039 0.460195 0.460166 -0.026642 -0.026637 6.335044 Mulliken charges: 1 1 H -0.086724 2 H 0.250385 3 H -0.086727 4 H 0.250385 5 H -0.086724 6 H 0.250386 7 B 0.307410 8 B 0.307384 9 B 0.307395 10 N -0.471065 11 N -0.471058 12 N -0.471046 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B 0.220686 8 B 0.220656 9 B 0.220671 10 N -0.220680 11 N -0.220672 12 N -0.220661 APT charges: 1 1 H -0.206394 2 H 0.188878 3 H -0.206387 4 H 0.188869 5 H -0.206393 6 H 0.188876 7 B 0.837936 8 B 0.837990 9 B 0.837991 10 N -0.820442 11 N -0.820464 12 N -0.820459 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B 0.631543 8 B 0.631603 9 B 0.631597 10 N -0.631573 11 N -0.631589 12 N -0.631581 Electronic spatial extent (au): = 476.2636 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2432 YY= -33.2432 ZZ= -36.8218 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1929 YY= 1.1928 ZZ= -2.3857 XY= 0.0000 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.6270 YYY= -13.2462 ZZZ= 0.0000 XYY= 5.6267 XXY= 13.2462 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0000 YYZ= 0.0006 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8724 YYYY= -303.8705 ZZZZ= -36.6061 XXXY= 0.0001 XXXZ= -0.0006 YYYX= 0.0005 YYYZ= -0.0001 ZZZX= -0.0001 ZZZY= 0.0001 XXYY= -101.2905 XXZZ= -61.7562 YYZZ= -61.7557 XXYZ= 0.0008 YYXZ= 0.0001 ZZXY= 0.0001 N-N= 1.977427344575D+02 E-N=-9.594876683725D+02 KE= 2.403795300799D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.315469 21.954831 2 O -14.315468 21.954829 3 O -14.315465 21.954768 4 O -6.746803 10.796642 5 O -6.746795 10.794927 6 O -6.746794 10.794936 7 O -0.888514 1.824983 8 O -0.835121 1.979205 9 O -0.835119 1.979203 10 O -0.551317 1.276457 11 O -0.524547 1.473066 12 O -0.524545 1.473059 13 O -0.433999 1.481267 14 O -0.433997 1.481275 15 O -0.431976 1.596570 16 O -0.386488 0.902873 17 O -0.361298 1.143109 18 O -0.319949 1.188440 19 O -0.319947 1.188443 20 O -0.275907 1.475438 21 O -0.275905 1.475444 22 V 0.024217 1.052952 23 V 0.024218 1.052952 24 V 0.089519 1.039949 25 V 0.118239 1.085620 26 V 0.118240 1.085618 27 V 0.124945 1.392374 28 V 0.169002 1.091885 29 V 0.196429 1.111790 30 V 0.196429 1.111787 31 V 0.242525 0.752744 32 V 0.271824 1.069796 33 V 0.271825 1.069801 34 V 0.286955 1.027067 35 V 0.345615 1.607836 36 V 0.345623 1.607889 37 V 0.421029 1.588805 38 V 0.454978 1.253641 39 V 0.454978 1.253640 40 V 0.479114 1.517023 41 V 0.479117 1.517017 42 V 0.500839 1.391336 43 V 0.553029 2.133032 44 V 0.553030 2.133018 45 V 0.636734 3.007793 46 V 0.670098 2.913792 47 V 0.763914 2.073343 48 V 0.763932 2.073331 49 V 0.790181 2.857761 50 V 0.790182 2.857764 51 V 0.838015 2.552391 52 V 0.838017 2.552373 53 V 0.874256 1.927214 54 V 0.880269 2.876444 55 V 0.884941 2.846292 56 V 0.889109 2.602028 57 V 0.889109 2.602039 58 V 1.020900 2.261555 59 V 1.072194 2.407032 60 V 1.072196 2.407033 61 V 1.093471 2.039153 62 V 1.110810 2.632551 63 V 1.129030 2.032557 64 V 1.209574 2.101113 65 V 1.209576 2.101115 66 V 1.247120 2.313114 67 V 1.247122 2.313113 68 V 1.308545 2.291376 69 V 1.308549 2.291380 70 V 1.310277 2.176822 71 V 1.421701 2.745384 72 V 1.421707 2.745378 73 V 1.498515 2.514566 74 V 1.662681 3.325411 75 V 1.744711 3.159527 76 V 1.744716 3.159537 77 V 1.802643 3.023609 78 V 1.802652 3.023571 79 V 1.847945 2.817958 80 V 1.847949 2.817962 81 V 1.913972 2.886401 82 V 1.932767 3.310357 83 V 1.932771 3.310371 84 V 1.989025 3.270335 85 V 2.148708 3.311190 86 V 2.148712 3.311195 87 V 2.299213 3.603812 88 V 2.325156 3.124083 89 V 2.330688 3.547961 90 V 2.330689 3.547959 91 V 2.347313 3.141235 92 V 2.347314 3.141238 93 V 2.356552 3.796372 94 V 2.376924 3.711594 95 V 2.376925 3.711593 96 V 2.441119 3.419806 97 V 2.472436 3.627342 98 V 2.496158 3.784007 99 V 2.496163 3.783998 100 V 2.598342 3.553880 101 V 2.598344 3.553883 102 V 2.711184 4.140354 103 V 2.711190 4.140369 104 V 2.735242 3.729287 105 V 2.900514 4.501321 106 V 2.900515 4.501315 107 V 2.901287 4.661257 108 V 3.113253 4.563981 109 V 3.148195 4.609146 110 V 3.148198 4.609152 111 V 3.152355 5.005686 112 V 3.442158 5.692295 113 V 3.442164 5.692278 114 V 3.565710 6.697009 115 V 3.629114 7.638133 116 V 3.629116 7.638166 117 V 4.020262 7.867446 118 V 4.166174 9.795205 119 V 4.166179 9.795203 120 V 4.312993 8.870611 Total kinetic energy from orbitals= 2.403795300799D+02 Exact polarizability: 62.446 0.001 62.445 0.000 0.000 27.642 Approx polarizability: 84.828 0.000 84.828 0.000 0.000 40.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9262 -0.0010 -0.0005 0.0005 5.1016 8.3042 Low frequencies --- 289.5657 289.6523 404.3296 Diagonal vibrational polarizability: 7.3608579 7.3610372 14.1143227 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 289.5657 289.6522 404.3296 Red. masses -- 2.9243 2.9243 1.9251 Frc consts -- 0.1445 0.1446 0.1854 IR Inten -- 0.0000 0.0000 23.5178 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.68 0.00 0.00 -0.17 0.00 0.00 0.53 2 1 0.00 0.00 -0.19 0.00 0.00 -0.19 0.00 0.00 0.16 3 1 0.00 0.00 -0.19 0.00 0.00 0.67 0.00 0.00 0.53 4 1 0.00 0.00 0.26 0.00 0.00 -0.07 0.00 0.00 0.16 5 1 0.00 0.00 -0.48 0.00 0.00 -0.50 0.00 0.00 0.53 6 1 0.00 0.00 -0.07 0.00 0.00 0.26 0.00 0.00 0.16 7 5 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.10 8 5 0.00 0.00 -0.06 0.00 0.00 0.22 0.00 0.00 0.10 9 5 0.00 0.00 0.22 0.00 0.00 -0.05 0.00 0.00 0.10 10 7 0.00 0.00 0.24 0.00 0.00 -0.06 0.00 0.00 -0.13 11 7 0.00 0.00 -0.07 0.00 0.00 0.23 0.00 0.00 -0.13 12 7 0.00 0.00 -0.17 0.00 0.00 -0.17 0.00 0.00 -0.13 4 5 6 A A A Frequencies -- 525.0396 525.1062 710.4111 Red. masses -- 6.4516 6.4514 1.1572 Frc consts -- 1.0479 1.0481 0.3441 IR Inten -- 0.6349 0.6341 0.0010 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 -0.28 0.00 -0.25 0.10 0.00 0.00 0.00 0.08 2 1 0.07 0.30 0.00 0.17 -0.20 0.00 0.00 0.00 0.80 3 1 -0.14 -0.21 0.00 -0.31 0.17 0.00 0.00 0.00 0.06 4 1 0.22 0.26 0.00 0.21 -0.05 0.00 0.00 0.00 -0.45 5 1 -0.12 -0.30 0.00 -0.23 0.19 0.00 0.00 0.00 -0.13 6 1 0.11 0.14 0.00 0.32 -0.16 0.00 0.00 0.00 -0.35 7 5 0.12 -0.27 0.00 0.07 0.23 0.00 0.00 0.00 0.05 8 5 0.00 0.14 0.00 -0.34 0.12 0.00 0.00 0.00 -0.02 9 5 -0.29 -0.17 0.00 -0.03 -0.18 0.00 0.00 0.00 -0.03 10 7 0.31 0.15 0.00 0.01 0.22 0.00 0.00 0.00 0.04 11 7 -0.02 -0.18 0.00 0.34 -0.11 0.00 0.00 0.00 0.03 12 7 -0.15 0.27 0.00 -0.11 -0.24 0.00 0.00 0.00 -0.07 7 8 9 A A A Frequencies -- 710.5394 732.5353 864.4548 Red. masses -- 1.1572 1.2623 7.4066 Frc consts -- 0.3442 0.3991 3.2610 IR Inten -- 0.0001 59.8293 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.11 0.00 0.00 0.08 0.02 0.01 0.00 2 1 0.00 0.00 -0.06 0.00 0.00 0.56 -0.05 0.41 0.00 3 1 0.00 0.00 -0.12 0.00 0.00 0.08 -0.02 0.01 0.00 4 1 0.00 0.00 -0.66 0.00 0.00 0.57 -0.33 -0.25 0.00 5 1 0.00 0.00 0.01 0.00 0.00 0.08 0.00 -0.02 0.00 6 1 0.00 0.00 0.72 0.00 0.00 0.57 0.38 -0.16 0.00 7 5 0.00 0.00 0.00 0.00 0.00 -0.09 0.00 -0.01 0.00 8 5 0.00 0.00 0.05 0.00 0.00 -0.09 -0.01 0.00 0.00 9 5 0.00 0.00 -0.04 0.00 0.00 -0.09 0.01 0.00 0.00 10 7 0.00 0.00 0.06 0.00 0.00 0.02 -0.32 -0.25 0.00 11 7 0.00 0.00 -0.07 0.00 0.00 0.02 0.37 -0.15 0.00 12 7 0.00 0.00 0.01 0.00 0.00 0.02 -0.05 0.40 0.00 10 11 12 A A A Frequencies -- 927.5058 927.5149 936.9001 Red. masses -- 1.4801 1.4801 1.4555 Frc consts -- 0.7502 0.7502 0.7527 IR Inten -- 0.0000 0.0002 236.2324 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.44 0.00 0.00 -0.64 0.00 0.00 0.49 2 1 0.00 0.00 -0.08 0.00 0.00 0.16 0.00 0.00 -0.28 3 1 0.00 0.00 0.77 0.00 0.00 -0.06 0.00 0.00 0.49 4 1 0.00 0.00 -0.10 0.00 0.00 -0.15 0.00 0.00 -0.28 5 1 0.00 0.00 -0.33 0.00 0.00 0.70 0.00 0.00 0.49 6 1 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.28 7 5 0.00 0.00 0.07 0.00 0.00 -0.15 0.00 0.00 -0.10 8 5 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 -0.10 9 5 0.00 0.00 0.09 0.00 0.00 0.14 0.00 0.00 -0.10 10 7 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 0.06 11 7 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.06 12 7 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 944.5065 944.5341 944.9427 Red. masses -- 1.6462 1.6462 5.7223 Frc consts -- 0.8652 0.8653 3.0104 IR Inten -- 0.0040 0.0039 0.0000 Atom AN X Y Z X Y Z X Y Z 1 1 -0.44 0.51 0.00 0.01 -0.23 0.00 -0.34 -0.25 0.00 2 1 -0.07 -0.10 0.00 0.31 0.02 0.00 0.00 -0.01 0.00 3 1 0.28 0.43 0.00 0.09 0.49 0.00 0.39 -0.15 0.00 4 1 -0.21 0.23 0.00 -0.02 -0.13 0.00 0.00 0.01 0.00 5 1 -0.15 -0.16 0.00 0.68 0.06 0.00 -0.05 0.41 0.00 6 1 0.15 0.19 0.00 0.02 0.23 0.00 -0.01 0.01 0.00 7 5 -0.01 -0.13 0.00 0.11 -0.02 0.00 -0.05 0.39 0.00 8 5 0.11 0.04 0.00 -0.06 0.11 0.00 0.37 -0.15 0.00 9 5 -0.09 0.06 0.00 -0.08 -0.10 0.00 -0.32 -0.24 0.00 10 7 -0.05 0.02 0.00 -0.06 -0.06 0.00 -0.01 -0.01 0.00 11 7 0.07 0.01 0.00 -0.05 0.06 0.00 0.01 0.00 0.00 12 7 0.00 -0.09 0.00 0.05 -0.02 0.00 0.00 0.01 0.00 16 17 18 A A A Frequencies -- 1051.8732 1080.6753 1080.7011 Red. masses -- 1.0306 1.2599 1.2598 Frc consts -- 0.6718 0.8669 0.8669 IR Inten -- 0.0000 0.1998 0.1998 Atom AN X Y Z X Y Z X Y Z 1 1 -0.30 0.39 0.00 0.30 -0.41 0.00 -0.10 0.05 0.00 2 1 0.30 0.04 0.00 -0.19 -0.06 0.00 0.58 0.07 0.00 3 1 -0.19 -0.46 0.00 -0.09 -0.33 0.00 -0.18 -0.35 0.00 4 1 -0.18 0.24 0.00 -0.38 0.47 0.00 0.05 -0.12 0.00 5 1 0.49 0.07 0.00 0.17 -0.03 0.00 -0.48 -0.08 0.00 6 1 -0.11 -0.28 0.00 0.18 0.37 0.00 0.15 0.44 0.00 7 5 -0.01 0.00 0.00 0.01 -0.05 0.00 -0.02 -0.02 0.00 8 5 0.00 0.01 0.00 0.03 -0.03 0.00 -0.04 0.00 0.00 9 5 0.00 -0.01 0.00 0.01 -0.03 0.00 -0.04 -0.03 0.00 10 7 -0.01 0.02 0.00 -0.06 0.07 0.00 -0.02 -0.04 0.00 11 7 -0.01 -0.02 0.00 0.05 0.05 0.00 0.01 0.08 0.00 12 7 0.02 0.00 0.00 -0.03 -0.04 0.00 0.09 0.00 0.00 19 20 21 A A A Frequencies -- 1245.2932 1314.1083 1400.1472 Red. masses -- 4.3229 1.4704 1.9483 Frc consts -- 3.9498 1.4961 2.2504 IR Inten -- 0.0000 0.0000 10.9714 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.23 0.00 -0.15 0.19 0.00 -0.08 0.24 0.00 2 1 -0.38 -0.05 0.00 -0.51 -0.07 0.00 0.28 0.12 0.00 3 1 -0.11 -0.26 0.00 -0.09 -0.23 0.00 0.18 0.43 0.00 4 1 0.24 -0.30 0.00 0.31 -0.40 0.00 -0.13 0.29 0.00 5 1 0.28 0.04 0.00 0.24 0.03 0.00 0.21 0.12 0.00 6 1 0.15 0.36 0.00 0.19 0.47 0.00 0.23 0.56 0.00 7 5 -0.28 -0.04 0.00 0.01 0.00 0.00 -0.11 0.05 0.00 8 5 0.11 0.27 0.00 -0.01 -0.01 0.00 -0.08 -0.19 0.00 9 5 0.18 -0.23 0.00 -0.01 0.01 0.00 0.11 -0.04 0.00 10 7 0.09 -0.12 0.00 -0.07 0.09 0.00 0.08 0.01 0.00 11 7 0.06 0.14 0.00 -0.04 -0.10 0.00 -0.03 -0.07 0.00 12 7 -0.15 -0.02 0.00 0.11 0.01 0.00 -0.04 0.07 0.00 22 23 24 A A A Frequencies -- 1400.1610 1492.2199 1492.2590 Red. masses -- 1.9480 4.2292 4.2289 Frc consts -- 2.2501 5.5485 5.5484 IR Inten -- 10.9416 493.9549 493.9318 Atom AN X Y Z X Y Z X Y Z 1 1 -0.29 0.28 0.00 -0.05 0.23 0.00 0.21 0.00 0.00 2 1 -0.53 -0.03 0.00 0.52 0.12 0.00 0.31 -0.04 0.00 3 1 -0.10 0.03 0.00 0.18 -0.08 0.00 -0.10 -0.23 0.00 4 1 -0.36 0.39 0.00 0.28 -0.44 0.00 -0.25 0.20 0.00 5 1 -0.41 0.00 0.00 -0.20 -0.13 0.00 -0.14 0.15 0.00 6 1 -0.09 0.03 0.00 -0.08 0.04 0.00 0.23 0.56 0.00 7 5 0.17 0.06 0.00 0.24 -0.05 0.00 0.11 0.17 0.00 8 5 -0.07 0.03 0.00 0.16 -0.06 0.00 0.10 0.25 0.00 9 5 0.08 -0.16 0.00 0.21 -0.13 0.00 0.03 0.20 0.00 10 7 0.00 -0.08 0.00 -0.19 0.16 0.00 0.02 -0.16 0.00 11 7 -0.08 0.03 0.00 -0.09 0.03 0.00 -0.11 -0.26 0.00 12 7 0.06 0.05 0.00 -0.25 0.01 0.00 -0.13 -0.10 0.00 25 26 27 A A A Frequencies -- 2641.1258 2641.1593 2651.0566 Red. masses -- 1.0987 1.0987 1.1009 Frc consts -- 4.5155 4.5156 4.5588 IR Inten -- 283.5579 283.5541 0.0015 Atom AN X Y Z X Y Z X Y Z 1 1 0.60 0.47 0.00 0.23 0.17 0.00 -0.45 -0.35 0.00 2 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 1 0.58 -0.24 0.00 -0.48 0.19 0.00 0.53 -0.22 0.00 4 1 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 5 1 -0.02 0.13 0.00 -0.11 0.79 0.00 -0.08 0.57 0.00 6 1 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 7 5 0.00 -0.01 0.00 0.01 -0.08 0.00 0.01 -0.06 0.00 8 5 -0.05 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 9 5 -0.06 -0.05 0.00 -0.02 -0.02 0.00 0.04 0.03 0.00 10 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3641.4071 3643.2119 3643.2582 Red. masses -- 1.0768 1.0761 1.0761 Frc consts -- 8.4126 8.4156 8.4158 IR Inten -- 0.0114 39.7092 39.7094 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.08 0.56 0.00 -0.02 0.14 0.00 -0.11 0.80 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.46 -0.36 0.00 0.60 0.46 0.00 0.22 0.17 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.53 -0.22 0.00 0.58 -0.24 0.00 -0.47 0.19 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 7 0.03 0.03 0.00 -0.04 -0.03 0.00 -0.02 -0.01 0.00 11 7 -0.04 0.02 0.00 -0.04 0.02 0.00 0.03 -0.01 0.00 12 7 0.01 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.06 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 5 and mass 11.00931 Atom 9 has atomic number 5 and mass 11.00931 Atom 10 has atomic number 7 and mass 14.00307 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 7 and mass 14.00307 Molecular mass: 81.08409 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 342.55716 342.56124 685.11840 X 0.99986 0.01680 0.00000 Y -0.01680 0.99986 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25284 0.25284 0.12642 Rotational constants (GHZ): 5.26844 5.26838 2.63420 Zero-point vibrational energy 245809.8 (Joules/Mol) 58.74996 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 416.62 416.74 581.74 755.41 755.51 (Kelvin) 1022.12 1022.31 1053.95 1243.76 1334.47 1334.49 1347.99 1358.93 1358.97 1359.56 1513.41 1554.85 1554.89 1791.70 1890.71 2014.50 2014.52 2146.97 2147.03 3799.99 3800.03 3814.27 5239.17 5241.76 5241.83 Zero-point correction= 0.093624 (Hartree/Particle) Thermal correction to Energy= 0.098834 Thermal correction to Enthalpy= 0.099778 Thermal correction to Gibbs Free Energy= 0.065498 Sum of electronic and zero-point Energies= -242.590975 Sum of electronic and thermal Energies= -242.585765 Sum of electronic and thermal Enthalpies= -242.584820 Sum of electronic and thermal Free Energies= -242.619101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 62.019 20.443 72.149 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.093 Rotational 0.889 2.981 25.889 Vibrational 60.242 14.482 7.167 Vibration 1 0.686 1.693 1.477 Vibration 2 0.686 1.693 1.476 Vibration 3 0.770 1.461 0.947 Vibration 4 0.880 1.195 0.598 Vibration 5 0.880 1.194 0.598 Q Log10(Q) Ln(Q) Total Bot 0.746422D-30 -30.127015 -69.370017 Total V=0 0.864874D+13 12.936953 29.788435 Vib (Bot) 0.256248D-42 -42.591339 -98.070182 Vib (Bot) 1 0.660571D+00 -0.180081 -0.414651 Vib (Bot) 2 0.660342D+00 -0.180231 -0.414997 Vib (Bot) 3 0.439418D+00 -0.357122 -0.822304 Vib (Bot) 4 0.306009D+00 -0.514266 -1.184141 Vib (Bot) 5 0.305951D+00 -0.514348 -1.184330 Vib (V=0) 0.296913D+01 0.472629 1.088269 Vib (V=0) 1 0.132846D+01 0.123350 0.284024 Vib (V=0) 2 0.132828D+01 0.123290 0.283887 Vib (V=0) 3 0.116565D+01 0.066568 0.153278 Vib (V=0) 4 0.108621D+01 0.035914 0.082694 Vib (V=0) 5 0.108618D+01 0.035902 0.082666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.286985D+08 7.457859 17.172354 Rotational 0.101500D+06 5.006465 11.527811 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000069291 -0.000049559 0.000000096 2 1 -0.000001523 0.000033818 -0.000001882 3 1 0.000076235 -0.000035437 -0.000000581 4 1 -0.000029022 -0.000017947 -0.000000770 5 1 -0.000007695 0.000082744 0.000000471 6 1 0.000030869 -0.000017017 0.000000584 7 5 0.000013655 -0.000202430 0.000000030 8 5 -0.000175078 0.000094797 -0.000002187 9 5 0.000163890 0.000113918 -0.000001282 10 7 0.000013476 -0.000004965 0.000002028 11 7 -0.000003959 0.000027491 -0.000002497 12 7 -0.000011557 -0.000025414 0.000005990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202430 RMS 0.000063953 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 --- 0.00862 0.00862 0.01375 0.02656 0.03930 Eigenvalues --- 0.03930 0.04350 0.04722 0.04724 0.05460 Eigenvalues --- 0.05460 0.08139 0.08141 0.13847 0.16581 Eigenvalues --- 0.16582 0.17009 0.17468 0.22395 0.32881 Eigenvalues --- 0.32882 0.60005 0.60008 0.71561 0.74220 Eigenvalues --- 0.99813 0.99821 1.15129 1.15134 1.15374 Angle between quadratic step and forces= 29.19 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000011 0.000000 -0.000004 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.02526 -0.00007 0.00000 -0.00007 -0.00007 -4.02533 Y1 -2.96605 -0.00005 0.00000 0.00001 0.00001 -2.96604 Z1 0.00004 0.00000 0.00000 -0.00003 -0.00004 0.00000 X2 0.50831 0.00000 0.00000 0.00003 0.00003 0.50834 Y2 -4.54332 0.00003 0.00000 0.00009 0.00009 -4.54323 Z2 0.00004 0.00000 0.00000 -0.00001 0.00001 0.00005 X3 4.58132 0.00008 0.00000 0.00005 0.00005 4.58137 Y3 -2.00297 -0.00004 0.00000 -0.00004 -0.00004 -2.00301 Z3 0.00019 0.00000 0.00000 -0.00015 -0.00013 0.00006 X4 3.68049 -0.00003 0.00000 -0.00015 -0.00015 3.68034 Y4 2.71190 -0.00002 0.00000 -0.00004 -0.00004 2.71186 Z4 0.00004 0.00000 0.00000 -0.00003 -0.00001 0.00003 X5 -0.55604 -0.00001 0.00000 0.00004 0.00004 -0.55600 Y5 4.96900 0.00008 0.00000 0.00007 0.00007 4.96907 Z5 -0.00009 0.00000 0.00000 0.00007 0.00008 -0.00001 X6 -4.18882 0.00003 0.00000 0.00009 0.00009 -4.18873 Y6 1.83144 -0.00002 0.00000 -0.00010 -0.00009 1.83135 Z6 0.00004 0.00000 0.00000 -0.00006 -0.00006 -0.00002 X7 -0.30489 0.00001 0.00000 0.00002 0.00002 -0.30487 Y7 2.72491 -0.00020 0.00000 -0.00030 -0.00030 2.72461 Z7 -0.00003 0.00000 0.00000 0.00002 0.00003 0.00000 X8 2.51230 -0.00018 0.00000 -0.00027 -0.00027 2.51203 Y8 -1.09843 0.00009 0.00000 0.00014 0.00014 -1.09830 Z8 0.00005 0.00000 0.00000 -0.00002 0.00000 0.00004 X9 -2.20741 0.00016 0.00000 0.00026 0.00026 -2.20715 Y9 -1.62649 0.00011 0.00000 0.00018 0.00018 -1.62631 Z9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 X10 2.14429 0.00001 0.00000 -0.00004 -0.00004 2.14425 Y10 1.58002 0.00000 0.00000 -0.00004 -0.00005 1.57998 Z10 -0.00002 0.00000 0.00000 0.00003 0.00005 0.00003 X11 -2.44049 0.00000 0.00000 0.00005 0.00005 -2.44044 Y11 1.06698 0.00003 0.00000 0.00002 0.00002 1.06701 Z11 0.00005 0.00000 0.00000 -0.00006 -0.00005 -0.00001 X12 0.29620 -0.00001 0.00000 -0.00001 -0.00002 0.29618 Y12 -2.64700 -0.00003 0.00000 0.00000 0.00000 -2.64699 Z12 -0.00008 0.00001 0.00000 0.00011 0.00012 0.00004 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.072201D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RB3LYP|6-31G(d,p)|B3H6N3|CEH15|17- May-2018|0||# freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ul trafine pop=full||Borazine Frequency||0,1|H,-2.130077,-1.569566,0.0000 21|H,0.268985,-2.404223,0.000022|H,2.42433,-1.059925,0.000102|H,1.9476 29,1.435075,0.000021|H,-0.294246,2.629484,-0.000047|H,-2.216627,0.9691 58,0.000019|B,-0.161339,1.441961,-0.000015|B,1.329454,-0.581265,0.0000 24|B,-1.168111,-0.860703,0.000004|N,1.134709,0.836111,-0.000012|N,-1.2 91451,0.564624,0.000026|N,0.156741,-1.40073,-0.000044||Version=EM64W-G 09RevD.01|State=1-A|HF=-242.6845989|RMSD=7.898e-009|RMSF=6.395e-005|Ze roPoint=0.093624|Thermal=0.0988343|Dipole=-0.0000122,-0.0000057,0.0000 484|DipoleDeriv=-0.2816321,-0.1112314,-0.0000002,-0.1112402,-0.2126617 ,0.0000034,0.000003,-0.0000011,-0.1248885,0.1813501,0.0060343,-0.00000 11,0.0060513,0.1279264,0.0000061,-0.0000059,0.0000293,0.2573566,-0.326 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File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 17 13:44:35 2018.