Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6792. 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=\\icnas1.cc.ic.ac.uk\nj916\Computational lab Hunt\coffeetable_nh3bh3_freq.c hk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity 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=-5,140=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; ---------------------------- frequency analysis of NH3BH3 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.73127 0. 0. B 0.9368 0. 0. H -1.0968 0.95076 -0.00125 H -1.09679 -0.47646 -0.82276 H -1.09679 -0.4743 0.82401 H 1.24175 -1.17099 0.00155 H 1.24175 0.58415 -1.01487 H 1.24175 0.58683 1.01333 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 7 0 -0.731267 0.000001 0.000000 2 5 0 0.936801 0.000001 0.000000 3 1 0 -1.096802 0.950757 -0.001250 4 1 0 -1.096793 -0.476463 -0.822756 5 1 0 -1.096795 -0.474299 0.824005 6 1 0 1.241746 -1.170986 0.001546 7 1 0 1.241752 0.584152 -1.014874 8 1 0 1.241753 0.586830 1.013328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.668068 0.000000 3 H 1.018604 2.244879 0.000000 4 H 1.018605 2.244872 1.646764 0.000000 5 H 1.018605 2.244874 1.646763 1.646763 0.000000 6 H 2.294339 1.210043 3.157627 2.574995 2.574992 7 H 2.294343 1.210040 2.575009 2.574997 3.157626 8 H 2.294343 1.210040 2.575005 3.157625 2.575003 6 7 8 6 H 0.000000 7 H 2.028206 0.000000 8 H 2.028206 2.028204 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000009 -0.002578 -0.731262 2 5 0 0.000012 0.003301 0.936795 3 1 0 -0.004614 -0.954607 -1.093444 4 1 0 -0.821085 0.475492 -1.098466 5 1 0 0.825658 0.467522 -1.098460 6 1 0 0.005689 1.175343 1.237610 7 1 0 -1.016912 -0.576191 1.243804 8 1 0 1.011269 -0.586017 1.243814 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684594 17.4992494 17.4992462 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 40.4349501857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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= 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2587155. 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) = -83.2246904392 A.U. after 11 cycles NFock= 11 Conv=0.65D-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=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.00D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.45D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 6 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 126 with 27 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) (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) 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 -- 0.22064 0.24956 0.45500 0.45500 0.47856 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 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 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 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 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 2 2S 0.03475 0.00002 0.42801 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.06036 0.49114 4 2PY 0.00000 0.00000 -0.00022 0.49113 0.06036 5 2PZ -0.00085 -0.00036 -0.06394 -0.00172 -0.00022 6 3S 0.00450 0.00152 0.43480 0.00001 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.03087 0.25121 8 3PY 0.00000 0.00001 -0.00007 0.25121 0.03087 9 3PZ 0.00033 0.00170 -0.02085 -0.00088 -0.00011 10 4XX -0.00828 -0.00020 -0.00880 0.01231 0.00169 11 4YY -0.00828 -0.00020 -0.00880 -0.01243 -0.00171 12 4ZZ -0.00847 -0.00058 -0.00782 0.00012 0.00001 13 4XY 0.00000 0.00000 0.00000 -0.00195 0.01415 14 4XZ 0.00000 0.00000 0.00000 0.00238 -0.01936 15 4YZ 0.00000 0.00000 0.00000 -0.01926 -0.00237 16 2 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 17 2S -0.00017 0.05630 0.03784 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.00578 0.04706 19 2PY 0.00000 -0.00001 -0.00015 0.04706 0.00578 20 2PZ -0.00021 -0.00146 -0.04152 -0.00017 -0.00002 21 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 0.00022 -0.00180 23 3PY 0.00000 0.00000 0.00003 -0.00179 -0.00022 24 3PZ 0.00024 0.00134 0.00934 0.00001 0.00000 25 4XX 0.00000 -0.00921 -0.00343 -0.00078 -0.00011 26 4YY 0.00000 -0.00921 -0.00343 0.00073 0.00010 27 4ZZ 0.00046 -0.00924 0.01344 0.00004 0.00001 28 4XY 0.00000 0.00000 0.00000 0.00013 -0.00092 29 4XZ 0.00000 0.00000 0.00000 0.00089 -0.00724 30 4YZ 0.00000 0.00000 0.00007 -0.00725 -0.00089 31 3 H 1S 0.00022 0.00012 0.13830 -0.27182 -0.03474 32 2S -0.00040 0.00134 0.01201 -0.15334 -0.01960 33 3PX 0.00000 0.00000 0.00009 -0.00159 0.01207 34 3PY -0.00008 0.00013 0.01848 -0.00929 -0.00125 35 3PZ -0.00003 0.00023 0.00522 -0.00646 -0.00083 36 4 H 1S 0.00022 0.00012 0.13830 0.16599 -0.21803 37 2S -0.00040 0.00134 0.01201 0.09364 -0.12300 38 3PX -0.00007 0.00011 0.01594 0.00978 -0.00271 39 3PY 0.00004 -0.00007 -0.00929 0.00552 0.01010 40 3PZ -0.00003 0.00023 0.00531 0.00394 -0.00524 41 5 H 1S 0.00022 0.00012 0.13830 0.10582 0.25277 42 2S -0.00040 0.00134 0.01201 0.05970 0.14260 43 3PX 0.00007 -0.00011 -0.01603 -0.00870 -0.00516 44 3PY 0.00004 -0.00006 -0.00913 0.00797 -0.00834 45 3PZ -0.00003 0.00023 0.00531 0.00250 0.00606 46 6 H 1S 0.00004 -0.00063 0.00783 0.02002 0.00256 47 2S 0.00008 0.00507 0.00792 0.01919 0.00245 48 3PX 0.00000 0.00000 -0.00001 -0.00012 0.00090 49 3PY -0.00001 -0.00030 -0.00134 -0.00044 -0.00006 50 3PZ 0.00002 -0.00009 -0.00083 -0.00059 -0.00008 51 7 H 1S 0.00004 -0.00063 0.00783 -0.00779 -0.01862 52 2S 0.00008 0.00507 0.00792 -0.00747 -0.01784 53 3PX 0.00001 0.00026 0.00116 -0.00057 -0.00018 54 3PY 0.00001 0.00015 0.00066 0.00064 -0.00051 55 3PZ 0.00002 -0.00009 -0.00084 0.00023 0.00055 56 8 H 1S 0.00004 -0.00063 0.00783 -0.01223 0.01606 57 2S 0.00008 0.00507 0.00792 -0.01172 0.01539 58 3PX -0.00001 -0.00026 -0.00116 0.00060 -0.00003 59 3PY 0.00001 0.00015 0.00067 0.00049 0.00065 60 3PZ 0.00002 -0.00009 -0.00084 0.00036 -0.00047 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 2 2S 0.02581 0.12067 0.00000 0.00000 0.19938 3 2PX 0.00001 0.00001 0.00887 -0.07133 0.00000 4 2PY 0.00137 0.00134 -0.07133 -0.00887 -0.00056 5 2PZ 0.39114 0.38006 0.00025 0.00003 -0.16052 6 3S 0.05279 0.22895 0.00000 0.00000 1.77328 7 3PX 0.00000 0.00000 0.00288 -0.02314 0.00000 8 3PY 0.00087 0.00090 -0.02314 -0.00288 -0.00105 9 3PZ 0.24651 0.25603 0.00008 0.00001 -0.30133 10 4XX -0.00144 0.00033 -0.00549 -0.00076 -0.04114 11 4YY -0.00144 0.00033 0.00558 0.00078 -0.04114 12 4ZZ 0.00291 -0.01054 -0.00010 -0.00001 -0.02853 13 4XY 0.00000 0.00000 0.00087 -0.00628 0.00000 14 4XZ 0.00000 0.00000 -0.00196 0.01576 0.00000 15 4YZ 0.00002 -0.00004 0.01572 0.00195 0.00005 16 2 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 17 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 18 2PX 0.00000 0.00000 -0.04619 0.37149 0.00000 19 2PY -0.00026 -0.00083 0.37149 0.04619 0.00042 20 2PZ -0.07407 -0.23494 -0.00131 -0.00017 0.11811 21 3S 0.15364 -0.13997 -0.00001 0.00000 0.21157 22 3PX 0.00000 0.00000 -0.01941 0.15607 0.00000 23 3PY -0.00005 -0.00017 0.15607 0.01941 0.00079 24 3PZ -0.01271 -0.04996 -0.00055 -0.00007 0.22367 25 4XX -0.00312 -0.01772 -0.02079 -0.00289 -0.00123 26 4YY -0.00312 -0.01772 0.02083 0.00290 -0.00123 27 4ZZ 0.01028 0.03163 -0.00004 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.00334 -0.02399 0.00000 29 4XZ 0.00000 0.00000 -0.00075 0.00600 0.00000 30 4YZ 0.00006 0.00020 0.00583 0.00072 -0.00002 31 3 H 1S -0.06601 -0.04112 0.06570 0.00849 -0.06482 32 2S -0.03295 -0.06123 0.06915 0.00894 -0.84306 33 3PX -0.00003 -0.00001 0.00023 -0.00171 0.00006 34 3PY -0.00609 -0.00290 0.00108 0.00015 0.01191 35 3PZ 0.00822 0.00996 -0.00224 -0.00029 0.00237 36 4 H 1S -0.06601 -0.04112 -0.04021 0.05265 -0.06482 37 2S -0.03296 -0.06124 -0.04231 0.05541 -0.84307 38 3PX -0.00529 -0.00254 -0.00127 0.00023 0.01028 39 3PY 0.00312 0.00152 -0.00084 -0.00135 -0.00599 40 3PZ 0.00818 0.00995 0.00137 -0.00179 0.00244 41 5 H 1S -0.06601 -0.04112 -0.02550 -0.06115 -0.06482 42 2S -0.03296 -0.06124 -0.02683 -0.06435 -0.84307 43 3PX 0.00532 0.00255 0.00115 0.00055 -0.01034 44 3PY 0.00306 0.00149 -0.00117 0.00109 -0.00589 45 3PZ 0.00818 0.00995 0.00087 0.00208 0.00244 46 6 H 1S 0.10019 -0.13724 0.26963 0.03485 0.01760 47 2S 0.07595 -0.14668 0.31549 0.04078 -0.10497 48 3PX -0.00004 0.00003 -0.00072 0.00537 -0.00001 49 3PY -0.00733 0.00599 -0.00555 -0.00074 -0.00165 50 3PZ -0.00293 -0.00067 -0.00489 -0.00063 0.00460 51 7 H 1S 0.10019 -0.13725 -0.10463 -0.25093 0.01760 52 2S 0.07595 -0.14668 -0.12242 -0.29361 -0.10497 53 3PX 0.00635 -0.00520 -0.00435 -0.00344 0.00145 54 3PY 0.00362 -0.00297 0.00329 -0.00435 0.00084 55 3PZ -0.00297 -0.00064 0.00189 0.00458 0.00459 56 8 H 1S 0.10019 -0.13725 -0.16500 0.21608 0.01760 57 2S 0.07595 -0.14668 -0.19306 0.25283 -0.10497 58 3PX -0.00632 0.00517 0.00510 -0.00217 -0.00144 59 3PY 0.00368 -0.00302 0.00202 0.00507 0.00086 60 3PZ -0.00297 -0.00064 0.00300 -0.00395 0.00459 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 2 2S 0.00000 0.00000 0.04945 0.00000 0.00000 3 2PX -0.40942 -0.06596 0.00000 -0.00007 -0.00566 4 2PY -0.06595 0.40942 0.00118 0.00566 -0.00007 5 2PZ 0.00024 -0.00144 0.33384 -0.00002 0.00000 6 3S 0.00000 0.00000 0.17941 -0.00003 0.00000 7 3PX -0.98605 -0.15885 0.00001 -0.00239 -0.19375 8 3PY -0.15885 0.98605 0.00283 0.19375 -0.00239 9 3PZ 0.00057 -0.00347 0.80211 -0.00070 0.00001 10 4XX 0.00218 -0.01237 0.00650 0.00180 -0.00005 11 4YY -0.00218 0.01237 0.00650 -0.00201 0.00005 12 4ZZ 0.00000 0.00000 -0.03138 0.00022 0.00000 13 4XY 0.01428 0.00251 0.00000 -0.00005 -0.00195 14 4XZ -0.00075 -0.00012 0.00000 0.00044 0.03556 15 4YZ -0.00010 0.00065 -0.00015 -0.03555 0.00044 16 2 B 1S 0.00000 0.00000 0.03311 -0.00001 0.00000 17 2S 0.00000 0.00000 -0.02364 0.00000 0.00000 18 2PX -0.03203 -0.00516 0.00000 0.00373 0.30281 19 2PY -0.00516 0.03203 0.00128 -0.30281 0.00373 20 2PZ 0.00002 -0.00011 0.36096 0.00107 -0.00002 21 3S 0.00000 0.00001 -0.16975 0.00019 -0.00001 22 3PX 0.13866 0.02233 0.00002 0.02334 1.89329 23 3PY 0.02233 -0.13866 0.00482 -1.89327 0.02334 24 3PZ -0.00008 0.00049 1.36275 0.00671 -0.00011 25 4XX 0.00072 -0.00407 -0.01402 -0.01680 0.00045 26 4YY -0.00071 0.00403 -0.01402 0.01690 -0.00045 27 4ZZ -0.00001 0.00004 0.00821 -0.00009 0.00000 28 4XY 0.00472 0.00083 0.00000 0.00052 0.01935 29 4XZ 0.00608 0.00098 0.00000 -0.00018 -0.01431 30 4YZ 0.00099 -0.00612 0.00009 0.01417 -0.00017 31 3 H 1S -0.02273 0.13689 0.04232 -0.05440 0.00093 32 2S -0.25750 1.55060 0.43321 -0.10328 0.00178 33 3PX -0.00805 -0.00136 -0.00001 -0.00002 -0.00143 34 3PY 0.00080 -0.00458 -0.00204 0.00106 -0.00001 35 3PZ 0.00093 -0.00562 0.00400 0.01847 -0.00032 36 4 H 1S -0.10718 -0.08813 0.04232 0.02801 0.04664 37 2S -1.21411 -0.99830 0.43320 0.05318 0.08856 38 3PX 0.00047 0.00572 -0.00177 0.00018 -0.00110 39 3PY -0.00627 0.00398 0.00105 0.00128 -0.00026 40 3PZ 0.00444 0.00362 0.00399 -0.00952 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0.00000 0.00000 0.00000 0.00000 0.00000 46 6 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 47 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00001 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 36 37 38 39 40 36 4 H 1S 0.20931 37 2S 0.07022 0.06748 38 3PX 0.00000 0.00000 0.00079 39 3PY 0.00000 0.00000 0.00000 0.00047 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 41 5 H 1S -0.00092 -0.00633 0.00023 0.00000 0.00000 42 2S 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0.00000 0.00000 0.00000 0.00046 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 47 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 51 7 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 52 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20651 47 2S 0.15098 0.25789 48 3PX 0.00000 0.00000 0.00006 49 3PY 0.00000 0.00000 0.00000 0.00025 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 51 7 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 52 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 53 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 54 3PY 0.00002 0.00019 0.00000 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00010 -0.00300 0.00001 0.00001 0.00000 57 2S -0.00300 -0.01432 0.00011 0.00007 0.00000 58 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 59 3PY 0.00002 0.00020 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20651 52 2S 0.15098 0.25788 53 3PX 0.00000 0.00000 0.00020 54 3PY 0.00000 0.00000 0.00000 0.00011 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 56 8 H 1S -0.00010 -0.00300 0.00002 0.00000 0.00000 57 2S -0.00300 -0.01432 0.00017 0.00000 0.00000 58 3PX 0.00002 0.00018 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20651 57 2S 0.15098 0.25788 58 3PX 0.00000 0.00000 0.00020 59 3PY 0.00000 0.00000 0.00000 0.00011 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 N 1S 1.99170 2 2S 0.78804 3 2PX 0.80878 4 2PY 0.80878 5 2PZ 0.92303 6 3S 0.84750 7 3PX 0.43256 8 3PY 0.43257 9 3PZ 0.57287 10 4XX -0.01099 11 4YY -0.01095 12 4ZZ -0.01309 13 4XY 0.00455 14 4XZ 0.00816 15 4YZ 0.00808 16 2 B 1S 1.99158 17 2S 0.51485 18 2PX 0.60233 19 2PY 0.60232 20 2PZ 0.31530 21 3S 0.33512 22 3PX 0.25532 23 3PY 0.25532 24 3PZ 0.04273 25 4XX 0.01262 26 4YY 0.01265 27 4ZZ 0.00903 28 4XY 0.00956 29 4XZ 0.00283 30 4YZ 0.00278 31 3 H 1S 0.50803 32 2S 0.16572 33 3PX 0.00416 34 3PY 0.01326 35 3PZ 0.00655 36 4 H 1S 0.50803 37 2S 0.16572 38 3PX 0.01093 39 3PY 0.00646 40 3PZ 0.00658 41 5 H 1S 0.50803 42 2S 0.16572 43 3PX 0.01101 44 3PY 0.00638 45 3PZ 0.00658 46 6 H 1S 0.52246 47 2S 0.58890 48 3PX 0.00107 49 3PY 0.00364 50 3PZ 0.00089 51 7 H 1S 0.52246 52 2S 0.58889 53 3PX 0.00300 54 3PY 0.00170 55 3PZ 0.00090 56 8 H 1S 0.52246 57 2S 0.58889 58 3PX 0.00298 59 3PY 0.00172 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475934 0.182851 0.338485 0.338483 0.338483 -0.027545 2 B 0.182851 3.582061 -0.017534 -0.017535 -0.017535 0.417337 3 H 0.338485 -0.017534 0.418968 -0.021357 -0.021357 0.003400 4 H 0.338483 -0.017535 -0.021357 0.418970 -0.021357 -0.001439 5 H 0.338483 -0.017535 -0.021357 -0.021357 0.418971 -0.001439 6 H -0.027545 0.417337 0.003400 -0.001439 -0.001439 0.766733 7 H -0.027546 0.417342 -0.001439 -0.001439 0.003400 -0.020038 8 H -0.027546 0.417342 -0.001439 0.003400 -0.001439 -0.020037 7 8 1 N -0.027546 -0.027546 2 B 0.417342 0.417342 3 H -0.001439 -0.001439 4 H -0.001439 0.003400 5 H 0.003400 -0.001439 6 H -0.020038 -0.020037 7 H 0.766722 -0.020040 8 H -0.020040 0.766720 Mulliken charges: 1 1 N -0.591599 2 B 0.035672 3 H 0.302274 4 H 0.302275 5 H 0.302274 6 H -0.116972 7 H -0.116963 8 H -0.116962 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315225 2 B -0.315225 APT charges: 1 1 N -0.363326 2 B 0.527769 3 H 0.180583 4 H 0.180587 5 H 0.180586 6 H -0.235393 7 H -0.235404 8 H -0.235402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178430 2 B -0.178430 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0196 Z= -5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1083 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= -0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0228 YYY= -1.6774 ZZZ= -18.3936 XYY= -0.0232 XXY= 1.5631 XXZ= -8.1143 XZZ= 0.0000 YZZ= -0.0077 YYZ= -8.1030 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.2862 ZZZZ= -106.7221 XXXY= -0.0001 XXXZ= -0.0118 YYYX= 0.0001 YYYZ= 0.6563 ZZZX= -0.0004 ZZZY= -0.1274 XXYY= -11.4378 XXZZ= -23.5177 YYZZ= -23.5290 XXYZ= -0.8268 YYXZ= 0.0112 ZZXY= -0.0001 N-N= 4.043495018573D+01 E-N=-2.729564682397D+02 KE= 8.236638211340D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947389 1.854137 4 O -0.547840 1.347937 5 O -0.547839 1.347938 6 O -0.503767 1.216541 7 O -0.346818 1.213965 8 O -0.266990 0.723204 9 O -0.266989 0.723205 10 V 0.028116 1.063504 11 V 0.105802 1.056160 12 V 0.105802 1.056158 13 V 0.185679 1.078849 14 V 0.220633 0.666553 15 V 0.220636 0.666555 16 V 0.249557 1.207395 17 V 0.455004 1.389705 18 V 0.455005 1.389703 19 V 0.478556 1.641493 20 V 0.652936 1.724205 21 V 0.652939 1.724200 22 V 0.668621 2.060996 23 V 0.788716 2.228200 24 V 0.801332 2.818011 25 V 0.801332 2.818007 26 V 0.887374 2.302768 27 V 0.956545 2.076314 28 V 0.956546 2.076314 29 V 0.999419 2.325134 30 V 1.184979 2.115827 31 V 1.184979 2.115830 32 V 1.441471 2.589153 33 V 1.549009 2.505685 34 V 1.549009 2.505683 35 V 1.660681 2.851509 36 V 1.760700 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906543 39 V 2.086577 2.772312 40 V 2.180919 3.442020 41 V 2.180919 3.442018 42 V 2.270284 3.109383 43 V 2.270286 3.109387 44 V 2.294350 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301691 47 V 2.447987 3.174354 48 V 2.691517 3.490046 49 V 2.691518 3.490049 50 V 2.724467 3.721893 51 V 2.906416 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391616 54 V 3.163383 5.630174 55 V 3.218764 4.592788 56 V 3.218766 4.592798 57 V 3.401669 5.212715 58 V 3.401672 5.212719 59 V 3.637073 7.738851 60 V 4.113344 9.217327 Total kinetic energy from orbitals= 8.236638211340D+01 Exact polarizability: 24.110 0.000 24.110 0.000 -0.004 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 -0.017 26.342 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 --- 0.0004 0.0006 0.0013 18.5187 24.9168 40.9948 Low frequencies --- 266.3754 632.3711 639.9574 Diagonal vibrational polarizability: 2.5464257 2.5455411 5.0198196 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 -- 266.3655 632.3711 639.9572 Red. masses -- 1.0078 4.9918 1.0452 Frc consts -- 0.0421 1.1761 0.2522 IR Inten -- 0.0000 13.9835 3.5443 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.36 -0.04 -0.03 0.00 2 5 0.00 0.00 0.00 0.00 0.00 -0.48 -0.02 -0.02 0.00 3 1 -0.45 0.00 0.00 0.00 -0.01 0.38 0.17 0.11 -0.37 4 1 0.23 0.39 0.00 0.00 0.00 0.35 0.15 0.14 -0.21 5 1 0.22 -0.39 0.00 0.00 0.00 0.35 0.13 0.12 0.58 6 1 -0.36 0.00 0.00 0.00 -0.04 -0.27 0.12 0.07 -0.29 7 1 0.18 -0.32 0.00 0.03 0.01 -0.29 0.08 0.08 0.45 8 1 0.18 0.31 0.00 -0.03 0.01 -0.29 0.11 0.10 -0.17 4 5 6 A A A Frequencies -- 640.0615 1069.2488 1069.6705 Red. masses -- 1.0453 1.3349 1.3344 Frc consts -- 0.2523 0.8992 0.8996 IR Inten -- 3.5465 40.5794 40.4885 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 -0.04 0.00 0.11 0.00 0.00 0.00 0.11 0.00 2 5 0.02 -0.02 0.00 -0.14 -0.01 0.00 0.01 -0.14 0.00 3 1 -0.13 0.14 -0.46 -0.13 0.00 0.02 0.01 -0.07 0.45 4 1 -0.10 0.15 0.55 -0.09 -0.03 0.38 -0.02 -0.11 -0.24 5 1 -0.13 0.17 -0.09 -0.08 0.02 -0.40 0.03 -0.11 -0.20 6 1 -0.10 0.08 -0.36 0.17 0.00 -0.03 -0.01 0.04 -0.63 7 1 -0.09 0.12 -0.07 0.07 -0.05 0.56 -0.06 0.14 0.29 8 1 -0.06 0.10 0.43 0.07 0.06 -0.53 0.05 0.13 0.34 7 8 9 A A A Frequencies -- 1196.7697 1203.7026 1203.7467 Red. masses -- 1.1450 1.0611 1.0609 Frc consts -- 0.9663 0.9058 0.9057 IR Inten -- 108.6371 3.7312 3.5714 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 2 5 0.00 0.00 0.11 -0.04 0.06 0.00 -0.06 -0.04 0.00 3 1 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 4 1 0.00 0.00 0.02 0.00 0.01 -0.02 -0.01 -0.01 -0.01 5 1 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 6 1 0.00 0.16 -0.53 0.38 0.12 -0.27 0.65 -0.08 0.16 7 1 -0.17 -0.06 -0.55 0.36 -0.66 -0.03 -0.12 -0.06 -0.27 8 1 0.17 -0.06 -0.55 -0.28 -0.26 0.22 0.27 0.60 0.15 10 11 12 A A A Frequencies -- 1329.9778 1676.4732 1676.6225 Red. masses -- 1.1793 1.0556 1.0554 Frc consts -- 1.2290 1.7480 1.7481 IR Inten -- 113.6555 27.5693 27.5182 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 2 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 3 1 0.00 0.21 -0.53 -0.03 -0.15 0.29 0.75 -0.01 0.01 4 1 0.18 -0.11 -0.53 0.39 0.51 -0.15 0.09 0.41 0.24 5 1 -0.18 -0.11 -0.53 -0.39 0.54 -0.14 0.06 -0.37 -0.25 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 7 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.01 8 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 13 14 15 A A A Frequencies -- 2470.4023 2530.3739 2530.4577 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2160 4.2165 IR Inten -- 67.2519 231.2945 231.3654 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 5 0.00 0.00 0.04 0.00 0.10 0.00 0.10 0.00 0.00 3 1 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 4 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 0.01 0.00 0.01 0.00 0.01 0.00 0.00 6 1 0.00 -0.56 -0.15 0.00 -0.78 -0.21 0.01 0.01 0.00 7 1 0.48 0.28 -0.15 -0.35 -0.19 0.11 -0.58 -0.34 0.19 8 1 -0.48 0.28 -0.15 0.34 -0.18 0.11 -0.58 0.35 -0.19 16 17 18 A A A Frequencies -- 3462.5306 3579.3936 3579.3993 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2437 8.2438 IR Inten -- 2.5095 27.9238 27.9217 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.03 -0.08 0.00 0.08 -0.03 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 0.18 0.00 0.71 0.26 0.02 0.27 0.10 4 1 0.47 -0.28 0.18 -0.11 0.05 -0.04 -0.65 0.38 -0.28 5 1 -0.48 -0.27 0.18 0.52 0.28 -0.22 -0.41 -0.25 0.18 6 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 5 and mass 11.00931 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13249 103.13251 X 0.00001 0.00000 1.00000 Y 0.00352 0.99999 0.00000 Z 0.99999 -0.00352 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46846 17.49925 17.49925 Zero-point vibrational energy 183970.9 (Joules/Mol) 43.97009 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.24 909.84 920.75 920.90 1538.41 (Kelvin) 1539.02 1721.88 1731.86 1731.92 1913.54 2412.07 2412.28 3554.35 3640.64 3640.76 4981.80 5149.94 5149.95 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.046575 Sum of electronic and zero-point Energies= -83.154620 Sum of electronic and thermal Energies= -83.150781 Sum of electronic and thermal Enthalpies= -83.149837 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 59.518 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.040 3.089 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.377536D-21 -21.423042 -49.328378 Total V=0 0.641532D+11 10.807218 24.884539 Vib (Bot) 0.958993D-32 -32.018184 -73.724594 Vib (Bot) 1 0.726887D+00 -0.138533 -0.318984 Vib (V=0) 0.162958D+01 0.212076 0.488323 Vib (V=0) 1 0.138225D+01 0.140587 0.323712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000083163 0.000012054 0.000000867 2 5 0.000043437 -0.000014906 -0.000001348 3 1 0.000065580 -0.000102472 -0.000000048 4 1 0.000054165 0.000049090 0.000088985 5 1 0.000055102 0.000048066 -0.000089651 6 1 -0.000045454 0.000116665 0.000000368 7 1 -0.000045175 -0.000054128 0.000099272 8 1 -0.000044493 -0.000054368 -0.000098444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116665 RMS 0.000063163 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 --- 0.00271 0.01763 0.01764 0.04248 0.05834 Eigenvalues --- 0.05837 0.08907 0.08910 0.12363 0.14025 Eigenvalues --- 0.14030 0.19820 0.30437 0.50807 0.50815 Eigenvalues --- 0.61184 0.94697 0.94699 Angle between quadratic step and forces= 49.20 degrees. Linear search not attempted -- first point. TrRot= -0.000005 -0.000015 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.38189 -0.00008 0.00000 0.00022 0.00021 -1.38168 Y1 0.00000 0.00001 0.00000 -0.00003 -0.00005 -0.00004 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 1.77030 0.00004 0.00000 -0.00032 -0.00033 1.76997 Y2 0.00000 -0.00001 0.00000 -0.00005 -0.00007 -0.00007 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 -2.07266 0.00007 0.00000 0.00084 0.00084 -2.07182 Y3 1.79667 -0.00010 0.00000 -0.00010 -0.00011 1.79656 Z3 -0.00236 0.00000 0.00000 0.00007 0.00006 -0.00230 X4 -2.07264 0.00005 0.00000 0.00050 0.00049 -2.07215 Y4 -0.90039 0.00005 0.00000 0.00014 0.00013 -0.90026 Z4 -1.55478 0.00009 0.00000 0.00010 0.00010 -1.55468 X5 -2.07264 0.00006 0.00000 0.00052 0.00051 -2.07213 Y5 -0.89629 0.00005 0.00000 0.00002 0.00000 -0.89629 Z5 1.55714 -0.00009 0.00000 -0.00017 -0.00017 1.55697 X6 2.34656 -0.00005 0.00000 -0.00042 -0.00043 2.34613 Y6 -2.21284 0.00012 0.00000 0.00048 0.00046 -2.21238 Z6 0.00292 0.00000 0.00000 0.00006 0.00006 0.00299 X7 2.34657 -0.00005 0.00000 -0.00065 -0.00065 2.34592 Y7 1.10389 -0.00005 0.00000 -0.00021 -0.00023 1.10366 Z7 -1.91783 0.00010 0.00000 0.00041 0.00041 -1.91742 X8 2.34657 -0.00004 0.00000 -0.00065 -0.00065 2.34592 Y8 1.10895 -0.00005 0.00000 -0.00012 -0.00014 1.10881 Z8 1.91491 -0.00010 0.00000 -0.00046 -0.00046 1.91445 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.794475D-07 Optimization completed. -- Stationary point found. 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Job cpu time: 0 days 0 hours 0 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 22 18:33:05 2018.