Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7312. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 22-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jg2016\2nd Year Hunt Labs\nh3bh3\nh3bh3_freq_2.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; ----------- nh3bh3 freq ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.95076 0. 1.0968 H -0.47538 0.82338 1.0968 H -0.47538 -0.82338 1.0968 H -1.17099 -0.00001 -1.24175 H 0.58549 1.01411 -1.24175 H 0.5855 -1.0141 -1.24175 N 0. 0. 0.73127 B 0. 0. -0.9368 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 0.950758 0.000000 1.096800 2 1 0 -0.475379 0.823380 1.096800 3 1 0 -0.475379 -0.823380 1.096800 4 1 0 -1.170987 -0.000007 -1.241747 5 1 0 0.585487 1.014108 -1.241747 6 1 0 0.585500 -1.014101 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646761 0.000000 3 H 1.646761 1.646760 0.000000 4 H 3.157626 2.575003 2.574998 0.000000 5 H 2.575003 2.574998 3.157626 2.028209 0.000000 6 H 2.574998 3.157626 2.575003 2.028209 2.028209 7 N 1.018605 1.018605 1.018605 2.294338 2.294338 8 B 2.244879 2.244879 2.244879 1.210042 1.210042 6 7 8 6 H 0.000000 7 N 2.294338 0.000000 8 B 1.210042 1.668068 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.000000 -0.950758 1.096800 2 1 0 0.823381 0.475379 1.096800 3 1 0 -0.823381 0.475379 1.096800 4 1 0 -0.000007 1.170987 -1.241747 5 1 0 1.014108 -0.585487 -1.241747 6 1 0 -1.014101 -0.585500 -1.241747 7 7 0 0.000000 0.000000 0.731265 8 5 0 0.000000 0.000000 -0.936803 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683878 17.4992493 17.4992493 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349404913 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589679. 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) = -83.2246889315 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 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=11111111 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=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.63D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.43D-03 1.52D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 7.00D-06 7.32D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.69D-09 3.39D-05. 8 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.74D-12 6.91D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.48D-15 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 84 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44148 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44798 2.69151 2.69151 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90641 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21876 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11334 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.00001 -0.27403 2 2S -0.00040 0.00134 0.01201 0.00001 -0.15459 3 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 4 3PY -0.00008 0.00013 0.01846 0.00000 -0.00935 5 3PZ 0.00003 -0.00023 -0.00528 0.00000 0.00654 6 2 H 1S 0.00022 0.00012 0.13830 0.23731 0.13702 7 2S -0.00040 0.00134 0.01201 0.13387 0.07730 8 3PX 0.00007 -0.00011 -0.01599 -0.00397 -0.00932 9 3PY 0.00004 -0.00007 -0.00923 -0.00932 0.00679 10 3PZ 0.00003 -0.00023 -0.00528 -0.00567 -0.00327 11 3 H 1S 0.00022 0.00012 0.13830 -0.23732 0.13700 12 2S -0.00040 0.00134 0.01201 -0.13388 0.07729 13 3PX -0.00007 0.00011 0.01599 -0.00397 0.00932 14 3PY 0.00004 -0.00007 -0.00923 0.00932 0.00679 15 3PZ 0.00003 -0.00023 -0.00528 0.00567 -0.00327 16 4 H 1S 0.00004 -0.00063 0.00783 0.00000 0.02018 17 2S 0.00008 0.00507 0.00792 0.00000 0.01934 18 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 19 3PY -0.00001 -0.00030 -0.00134 0.00000 -0.00045 20 3PZ -0.00002 0.00009 0.00083 0.00000 0.00059 21 5 H 1S 0.00004 -0.00063 0.00783 0.01748 -0.01009 22 2S 0.00008 0.00507 0.00792 0.01675 -0.00967 23 3PX -0.00001 -0.00026 -0.00116 -0.00011 0.00059 24 3PY 0.00001 0.00015 0.00067 0.00059 0.00057 25 3PZ -0.00002 0.00009 0.00083 0.00051 -0.00030 26 6 H 1S 0.00004 -0.00063 0.00783 -0.01748 -0.01009 27 2S 0.00008 0.00507 0.00792 -0.01675 -0.00967 28 3PX 0.00001 0.00026 0.00116 -0.00011 -0.00059 29 3PY 0.00001 0.00015 0.00067 -0.00059 0.00057 30 3PZ -0.00002 0.00009 0.00083 -0.00051 -0.00030 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00000 0.49483 0.00002 34 2PY 0.00000 0.00000 0.00000 -0.00002 0.49483 35 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.25310 0.00001 38 3PY 0.00000 0.00000 0.00000 -0.00001 0.25310 39 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 40 4XX -0.00828 -0.00020 -0.00880 0.00000 0.01243 41 4YY -0.00828 -0.00020 -0.00880 0.00000 -0.01243 42 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.01435 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 46 8 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 50 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 51 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 54 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 55 4XX 0.00000 -0.00921 -0.00343 0.00000 -0.00079 56 4YY 0.00000 -0.00921 -0.00343 0.00000 0.00079 57 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 -0.00091 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.06601 0.04112 -0.00001 0.06625 -0.06482 2 2S 0.03295 0.06123 -0.00001 0.06972 -0.84306 3 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 4 3PY 0.00612 0.00294 0.00000 0.00110 0.01190 5 3PZ 0.00819 0.00995 0.00000 0.00226 -0.00242 6 2 H 1S 0.06601 0.04112 -0.05737 -0.03313 -0.06482 7 2S 0.03295 0.06123 -0.06037 -0.03487 -0.84306 8 3PX -0.00530 -0.00254 0.00039 0.00122 -0.01031 9 3PY -0.00306 -0.00147 0.00122 -0.00102 -0.00595 10 3PZ 0.00819 0.00995 -0.00196 -0.00113 -0.00242 11 3 H 1S 0.06601 0.04112 0.05738 -0.03312 -0.06482 12 2S 0.03295 0.06123 0.06038 -0.03485 -0.84306 13 3PX 0.00530 0.00254 0.00039 -0.00122 0.01031 14 3PY -0.00306 -0.00147 -0.00122 -0.00102 -0.00595 15 3PZ 0.00819 0.00995 0.00196 -0.00113 -0.00242 16 4 H 1S -0.10019 0.13724 -0.00004 0.27187 0.01760 17 2S -0.07595 0.14668 -0.00004 0.31811 -0.10497 18 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 19 3PY 0.00732 -0.00599 0.00000 -0.00558 -0.00167 20 3PZ -0.00295 -0.00065 0.00000 0.00495 -0.00460 21 5 H 1S -0.10019 0.13724 0.23546 -0.13590 0.01760 22 2S -0.07595 0.14668 0.27551 -0.15902 -0.10497 23 3PX 0.00634 -0.00519 -0.00283 0.00477 -0.00144 24 3PY -0.00366 0.00299 0.00477 0.00267 0.00083 25 3PZ -0.00295 -0.00065 0.00429 -0.00247 -0.00460 26 6 H 1S -0.10019 0.13724 -0.23543 -0.13596 0.01760 27 2S -0.07595 0.14668 -0.27547 -0.15909 -0.10497 28 3PX -0.00634 0.00519 -0.00283 -0.00477 0.00144 29 3PY -0.00366 0.00299 -0.00477 0.00267 0.00083 30 3PZ -0.00295 -0.00065 -0.00429 -0.00248 -0.00460 31 7 N 1S 0.01264 0.05033 0.00000 0.00000 -0.13142 32 2S -0.02581 -0.12067 0.00000 0.00000 0.19937 33 2PX 0.00000 0.00000 -0.07188 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00001 -0.07188 0.00000 35 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 36 3S -0.05279 -0.22895 0.00000 0.00000 1.77329 37 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 39 3PZ 0.24651 0.25603 0.00000 0.00000 0.30133 40 4XX 0.00144 -0.00034 0.00000 -0.00554 -0.04114 41 4YY 0.00144 -0.00034 0.00000 0.00554 -0.04114 42 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 43 4XY 0.00000 0.00000 -0.00640 0.00000 0.00000 44 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 46 8 B 1S 0.16043 -0.09551 0.00000 0.00000 -0.01378 47 2S -0.24181 0.16417 0.00000 0.00000 0.01916 48 2PX 0.00000 0.00000 0.37435 0.00005 0.00000 49 2PY 0.00000 0.00000 -0.00005 0.37435 0.00000 50 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11812 51 3S -0.15365 0.13998 0.00000 0.00000 0.21156 52 3PX 0.00000 0.00000 0.15728 0.00002 0.00000 53 3PY 0.00000 0.00000 -0.00002 0.15728 0.00000 54 3PZ -0.01272 -0.04996 0.00000 0.00000 -0.22368 55 4XX 0.00312 0.01772 0.00000 -0.02099 -0.00123 56 4YY 0.00312 0.01772 0.00000 0.02099 -0.00123 57 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 58 4XY 0.00000 0.00000 -0.02424 0.00000 0.00000 59 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S 0.00000 0.13876 -0.04232 0.00000 -0.05440 2 2S -0.00002 1.57183 -0.43321 -0.00001 -0.10331 3 3PX -0.00817 0.00000 0.00000 -0.00143 0.00000 4 3PY 0.00000 -0.00463 0.00205 0.00000 0.00099 5 3PZ 0.00000 0.00572 0.00399 0.00000 -0.01848 6 2 H 1S 0.12017 -0.06938 -0.04232 -0.04711 0.02721 7 2S 1.36126 -0.78590 -0.43321 -0.08946 0.05166 8 3PX 0.00143 -0.00554 -0.00178 -0.00110 -0.00019 9 3PY 0.00554 0.00497 -0.00103 0.00019 0.00132 10 3PZ 0.00495 -0.00286 0.00399 -0.01600 0.00924 11 3 H 1S -0.12017 -0.06938 -0.04232 0.04712 0.02720 12 2S -1.36124 -0.78593 -0.43321 0.08947 0.05164 13 3PX 0.00143 0.00554 0.00178 -0.00110 0.00019 14 3PY -0.00554 0.00497 -0.00103 -0.00019 0.00132 15 3PZ -0.00495 -0.00286 0.00399 0.01600 0.00924 16 4 H 1S 0.00000 -0.00730 0.04528 0.00001 0.10419 17 2S 0.00000 0.02726 0.31444 0.00013 1.89444 18 3PX 0.00215 0.00000 0.00000 0.01725 0.00000 19 3PY 0.00000 -0.00041 0.00391 0.00000 0.00004 20 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 21 5 H 1S 0.00632 0.00365 0.04528 -0.09023 -0.05209 22 2S -0.02360 -0.01363 0.31444 -1.64070 -0.94711 23 3PX 0.00085 -0.00075 0.00338 0.00428 -0.00749 24 3PY 0.00075 -0.00172 -0.00195 0.00748 -0.01292 25 3PZ -0.00310 -0.00179 0.01322 0.00015 0.00009 26 6 H 1S -0.00632 0.00365 0.04528 0.09022 -0.05210 27 2S 0.02361 -0.01362 0.31444 1.64057 -0.94733 28 3PX 0.00085 0.00075 -0.00338 0.00428 0.00748 29 3PY -0.00075 -0.00172 -0.00195 -0.00749 -0.01292 30 3PZ 0.00310 -0.00179 0.01322 -0.00015 0.00009 31 7 N 1S 0.00000 0.00000 0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 -0.04944 0.00000 0.00000 33 2PX -0.41470 -0.00001 0.00000 -0.00565 0.00000 34 2PY -0.00001 0.41470 0.00000 0.00000 0.00565 35 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 36 3S 0.00000 0.00000 -0.17940 0.00000 0.00000 37 3PX -0.99877 -0.00001 0.00000 -0.19376 0.00001 38 3PY -0.00001 0.99877 0.00000 0.00001 0.19376 39 3PZ 0.00000 0.00000 0.80212 0.00000 0.00000 40 4XX 0.00000 -0.01256 -0.00650 0.00000 0.00180 41 4YY 0.00000 0.01256 -0.00650 0.00000 -0.00180 42 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-0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25788 28 3PX 0.00000 0.00000 0.00020 29 3PY 0.00000 0.00000 0.00000 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00002 -0.00058 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00007 -0.00260 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 -0.00001 0.00000 0.00004 37 3PX -0.00010 -0.00059 0.00000 0.00000 0.00000 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00194 -0.00993 0.00002 0.00001 0.00011 40 4XX 0.00000 0.00006 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00011 0.00000 0.00000 0.00000 42 4ZZ 0.00002 0.00030 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00001 0.00009 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00007 -0.00002 -0.00001 47 2S 0.02551 0.04451 0.00098 0.00033 0.00008 48 2PX 0.05854 0.06298 0.00037 0.00066 0.00031 49 2PY 0.01952 0.02099 0.00066 0.00007 0.00010 50 2PZ 0.00485 0.00519 0.00013 0.00004 0.00009 51 3S 0.02295 0.04356 0.00036 0.00012 0.00002 52 3PX 0.02848 0.04516 -0.00002 0.00012 0.00005 53 3PY 0.00949 0.01505 0.00012 0.00010 0.00002 54 3PZ 0.00131 0.00202 0.00002 0.00001 0.00002 55 4XX 0.00350 0.00488 0.00006 -0.00001 0.00001 56 4YY -0.00027 -0.00079 -0.00001 -0.00001 -0.00001 57 4ZZ -0.00074 -0.00269 -0.00002 -0.00001 -0.00001 58 4XY 0.00298 0.00116 0.00003 0.00000 0.00002 59 4XZ 0.00035 0.00014 0.00000 0.00001 -0.00001 60 4YZ 0.00012 0.00005 0.00001 0.00000 0.00000 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.50005 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.60307 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.20259 40 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 -0.00022 47 2S -0.00005 0.00050 0.00000 0.00000 0.00729 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ -0.00094 0.01636 0.00000 0.00000 0.04451 51 3S 0.00059 -0.00895 0.00000 0.00000 0.00207 52 3PX 0.00000 0.00000 -0.00275 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ -0.00015 0.00188 0.00000 0.00000 0.00657 55 4XX 0.00000 -0.00015 0.00000 0.00000 -0.00049 56 4YY 0.00000 -0.00015 0.00000 0.00000 -0.00049 57 4ZZ -0.00014 0.00360 0.00000 0.00000 0.00744 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00061 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00061 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.12921 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.25351 40 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 41 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 42 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00025 0.00000 0.00000 -0.00273 0.00000 47 2S -0.00444 0.00000 0.00000 0.01607 -0.00010 48 2PX 0.00000 0.00134 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.04502 0.00000 0.00000 0.05583 -0.00009 51 3S -0.02821 0.00000 0.00000 0.00226 -0.00003 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00979 0.00000 0.00000 0.00779 0.00006 55 4XX -0.00170 0.00000 0.00000 -0.00334 0.00001 56 4YY -0.00170 0.00000 0.00000 -0.00334 0.00000 57 4ZZ 0.00847 0.00000 0.00000 0.00915 -0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00077 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00077 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ 0.00009 0.00051 43 4XY 0.00000 0.00000 0.00049 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 46 8 B 1S 0.00000 -0.00005 0.00000 0.00000 0.00000 47 2S -0.00010 0.00089 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00100 0.00000 49 2PY 0.00000 0.00000 0.00000 0.00000 0.00100 50 2PZ -0.00009 -0.00162 0.00000 0.00000 0.00000 51 3S -0.00003 0.00108 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00052 0.00000 53 3PY 0.00000 0.00000 0.00000 0.00000 0.00052 54 3PZ 0.00006 -0.00032 0.00000 0.00000 0.00000 55 4XX 0.00000 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00003 0.00000 0.00000 0.00000 57 4ZZ -0.00003 -0.00032 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.28477 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.12482 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.01533 55 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.04948 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.00549 55 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 57 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00037 0.00275 58 4XY 0.00000 0.00000 0.00118 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00416 4 3PY 0.01324 5 3PZ 0.00657 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.01097 9 3PY 0.00643 10 3PZ 0.00657 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01097 14 3PY 0.00643 15 3PZ 0.00657 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00107 19 3PY 0.00363 20 3PZ 0.00090 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00299 24 3PY 0.00171 25 3PZ 0.00090 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00299 29 3PY 0.00171 30 3PZ 0.00090 31 7 N 1S 1.99170 32 2S 0.78805 33 2PX 0.80878 34 2PY 0.80878 35 2PZ 0.92303 36 3S 0.84749 37 3PX 0.43256 38 3PY 0.43256 39 3PZ 0.57287 40 4XX -0.01099 41 4YY -0.01099 42 4ZZ -0.01309 43 4XY 0.00459 44 4XZ 0.00812 45 4YZ 0.00812 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60232 49 2PY 0.60232 50 2PZ 0.31529 51 3S 0.33514 52 3PX 0.25533 53 3PY 0.25533 54 3PZ 0.04272 55 4XX 0.01262 56 4YY 0.01262 57 4ZZ 0.00903 58 4XY 0.00958 59 4XZ 0.00280 60 4YZ 0.00280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418972 -0.021358 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021358 0.418972 -0.021358 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021358 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766715 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766715 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766715 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417343 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475924 0.182847 8 B 0.182847 3.582086 Mulliken charges: 1 1 H 0.302272 2 H 0.302272 3 H 0.302272 4 H -0.116958 5 H -0.116958 6 H -0.116958 7 N -0.591584 8 B 0.035642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315232 8 B -0.315232 APT charges: 1 1 H 0.180589 2 H 0.180589 3 H 0.180589 4 H -0.235384 5 H -0.235386 6 H -0.235386 7 N -0.363327 8 B 0.527718 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178440 8 B -0.178437 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.5918 ZZZ= 18.3936 XYY= 0.0000 XXY= 1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.7843 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.043494049127D+01 E-N=-2.729564489211D+02 KE= 8.236638037774D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674655 10.799454 3 O -0.947388 1.854135 4 O -0.547838 1.347936 5 O -0.547838 1.347936 6 O -0.503767 1.216539 7 O -0.346818 1.213973 8 O -0.266991 0.723204 9 O -0.266991 0.723204 10 V 0.028115 1.063501 11 V 0.105802 1.056161 12 V 0.105802 1.056162 13 V 0.185675 1.078830 14 V 0.220633 0.666549 15 V 0.220633 0.666549 16 V 0.249556 1.207405 17 V 0.455002 1.389708 18 V 0.455002 1.389708 19 V 0.478554 1.641502 20 V 0.652939 1.724199 21 V 0.652939 1.724199 22 V 0.668621 2.060969 23 V 0.788715 2.228192 24 V 0.801332 2.818010 25 V 0.801333 2.818011 26 V 0.887371 2.302797 27 V 0.956546 2.076315 28 V 0.956546 2.076315 29 V 0.999415 2.325138 30 V 1.184980 2.115829 31 V 1.184980 2.115829 32 V 1.441475 2.589150 33 V 1.549008 2.505684 34 V 1.549008 2.505684 35 V 1.660681 2.851516 36 V 1.760697 2.729958 37 V 1.760697 2.729958 38 V 2.005154 2.906545 39 V 2.086576 2.772311 40 V 2.180920 3.442024 41 V 2.180920 3.442025 42 V 2.270285 3.109383 43 V 2.270285 3.109383 44 V 2.294348 3.614706 45 V 2.443094 3.301690 46 V 2.443094 3.301690 47 V 2.447981 3.174348 48 V 2.691514 3.490043 49 V 2.691514 3.490043 50 V 2.724474 3.721902 51 V 2.906414 3.974053 52 V 2.906414 3.974053 53 V 3.040188 4.391615 54 V 3.163380 5.630164 55 V 3.218764 4.592785 56 V 3.218764 4.592785 57 V 3.401671 5.212719 58 V 3.401671 5.212719 59 V 3.637070 7.738851 60 V 4.113344 9.217335 Total kinetic energy from orbitals= 8.236638037774D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.953 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0251 -0.0031 0.0007 17.1240 17.1263 37.1338 Low frequencies --- 265.7821 632.2034 639.3485 Diagonal vibrational polarizability: 2.5468297 2.5468328 5.0258886 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 E Frequencies -- 265.7821 632.2034 639.3485 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0419 1.1777 0.2517 IR Inten -- 0.0000 14.0339 3.5501 Atom AN X Y Z X Y Z X Y Z 1 1 -0.45 0.00 0.00 0.00 0.00 0.36 0.21 0.00 0.00 2 1 0.22 -0.39 0.00 0.00 0.00 0.36 0.18 -0.02 -0.51 3 1 0.22 0.39 0.00 0.00 0.00 0.36 0.18 0.02 0.51 4 1 -0.36 0.00 0.00 0.00 0.03 -0.29 0.15 0.00 0.00 5 1 0.18 0.32 0.00 0.03 -0.02 -0.29 0.12 0.02 0.40 6 1 0.18 -0.32 0.00 -0.03 -0.02 -0.29 0.12 -0.02 -0.40 7 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.05 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.03 0.00 0.00 4 5 6 E E E Frequencies -- 639.3488 1069.3492 1069.3493 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5508 40.5056 40.5049 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.17 0.59 0.13 0.00 0.00 0.00 -0.07 -0.45 2 1 -0.02 0.20 -0.29 0.08 -0.03 -0.39 0.03 -0.11 0.22 3 1 0.02 0.20 -0.29 0.08 0.03 0.39 -0.03 -0.11 0.22 4 1 0.00 0.11 0.46 -0.17 0.00 0.00 0.00 0.04 0.63 5 1 0.02 0.14 -0.23 -0.07 -0.06 -0.55 0.06 0.14 -0.31 6 1 -0.02 0.14 -0.23 -0.07 0.06 0.55 -0.06 0.14 -0.31 7 7 0.00 -0.05 0.00 -0.11 0.00 0.00 0.00 0.11 0.00 8 5 0.00 -0.03 0.00 0.14 0.00 0.00 0.00 -0.14 0.00 7 8 9 A E E Frequencies -- 1196.4660 1203.7729 1203.7730 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0497 3.4984 3.4987 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.02 2 1 0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 3 1 0.00 0.00 -0.02 0.00 -0.01 0.02 -0.01 -0.01 -0.01 4 1 0.00 0.17 0.55 0.75 0.00 0.00 0.00 -0.13 -0.28 5 1 0.15 -0.09 0.55 0.09 0.38 -0.24 0.38 0.53 0.14 6 1 -0.15 -0.09 0.55 0.09 -0.38 0.24 -0.38 0.53 0.14 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.00 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.00 10 11 12 A E E Frequencies -- 1329.3359 1676.2209 1676.2209 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5311 27.5509 27.5513 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.21 0.53 0.00 -0.15 -0.29 0.75 0.00 0.00 2 1 -0.18 -0.11 0.53 -0.39 0.52 0.14 0.08 -0.39 0.25 3 1 0.18 -0.11 0.53 0.39 0.52 0.14 0.08 0.39 -0.25 4 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 7 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 13 14 15 A E E Frequencies -- 2470.3326 2530.2787 2530.2790 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6739 4.2158 4.2158 IR Inten -- 67.2092 231.3290 231.3231 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 2 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 4 1 0.00 0.56 -0.15 -0.02 0.00 0.00 0.00 0.78 -0.21 5 1 0.48 -0.28 -0.15 0.58 -0.35 -0.19 -0.35 0.18 0.11 6 1 -0.48 -0.28 -0.15 0.58 0.35 0.19 0.35 0.18 0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 0.04 -0.10 0.00 0.00 0.00 -0.10 0.00 16 17 18 A E E Frequencies -- 3462.6520 3579.5939 3579.5939 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2551 8.2447 8.2447 IR Inten -- 2.5089 27.9208 27.9212 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.55 -0.18 0.00 0.76 -0.28 -0.02 0.00 0.00 2 1 -0.47 -0.27 -0.18 0.34 0.18 0.14 0.57 0.34 0.25 3 1 0.47 -0.27 -0.18 -0.34 0.18 0.14 0.57 -0.34 -0.25 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.00 0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56487 103.13249 103.13249 X 0.00000 0.46629 0.88463 Y 0.00000 0.88463 -0.46629 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52592 0.83983 0.83983 Rotational constants (GHZ): 73.46839 17.49925 17.49925 Zero-point vibrational energy 183949.2 (Joules/Mol) 43.96491 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.40 909.60 919.88 919.88 1538.55 (Kelvin) 1538.55 1721.45 1731.96 1731.96 1912.62 2411.70 2411.71 3554.25 3640.50 3640.50 4981.98 5150.23 5150.23 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.047603 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149842 Sum of electronic and thermal Free Energies= -83.177086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 57.341 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.597 6.045 3.095 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.127133D-21 -21.895741 -50.416808 Total V=0 0.214152D+11 10.330722 23.787366 Vib (Bot) 0.968807D-32 -32.013763 -73.714412 Vib (Bot) 1 0.728696D+00 -0.137454 -0.316499 Vib (V=0) 0.163193D+01 0.212701 0.489761 Vib (V=0) 1 0.138374D+01 0.141055 0.324791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192876D+04 3.285278 7.564632 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000098900 -0.000000024 -0.000052705 2 1 0.000049468 -0.000085634 -0.000052700 3 1 0.000049427 0.000085658 -0.000052700 4 1 0.000115677 -0.000000134 0.000039698 5 1 -0.000057950 -0.000100110 0.000039692 6 1 -0.000057718 0.000100244 0.000039692 7 7 0.000000000 0.000000000 0.000058787 8 5 -0.000000004 0.000000000 -0.000019765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115677 RMS 0.000059996 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 --- 0.00269 0.01760 0.01760 0.04247 0.05834 Eigenvalues --- 0.05834 0.08908 0.08908 0.12357 0.14023 Eigenvalues --- 0.14023 0.19805 0.30421 0.50806 0.50806 Eigenvalues --- 0.61173 0.94707 0.94707 Angle between quadratic step and forces= 45.54 degrees. ClnCor: largest displacement from symmetrization is 9.94D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.14D-16 for atom 6. TrRot= 0.000000 0.000000 0.000009 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79667 -0.00010 0.00000 -0.00015 -0.00015 1.79652 Y1 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Z1 2.07265 -0.00005 0.00000 -0.00058 -0.00057 2.07208 X2 -0.89834 0.00005 0.00000 0.00010 0.00010 -0.89823 Y2 1.55596 -0.00009 0.00000 -0.00012 -0.00012 1.55585 Z2 2.07265 -0.00005 0.00000 -0.00058 -0.00057 2.07208 X3 -0.89834 0.00005 0.00000 0.00005 0.00005 -0.89829 Y3 -1.55596 0.00009 0.00000 0.00015 0.00015 -1.55582 Z3 2.07265 -0.00005 0.00000 -0.00058 -0.00057 2.07208 X4 -2.21284 0.00012 0.00000 0.00051 0.00051 -2.21234 Y4 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00004 Z4 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 X5 1.10641 -0.00006 0.00000 -0.00027 -0.00027 1.10614 Y5 1.91639 -0.00010 0.00000 -0.00043 -0.00043 1.91596 Z5 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 X6 1.10643 -0.00006 0.00000 -0.00023 -0.00023 1.10620 Y6 -1.91637 0.00010 0.00000 0.00045 0.00045 -1.91592 Z6 -2.34656 0.00004 0.00000 0.00051 0.00052 -2.34604 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 1.38189 0.00006 0.00000 -0.00027 -0.00026 1.38163 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 -1.77030 -0.00002 0.00000 0.00042 0.00043 -1.76988 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-1.748441D-07 Optimization completed. -- Stationary point found. 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HORACE WALPOLE Job cpu time: 0 days 0 hours 1 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 16:53:17 2018.