Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3308. 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 09-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mx4417\comp\nh3bh3mx4417.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(npa,full) ge om=connectivity ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,40=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2,71=1,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2/2; 6/7=3,28=1,40=-1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=5,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=-1/1,7; 99/9=1/99; ------------- nh3bh3_mx4417 ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.73127 B 0. 0. 0.9368 H 0. 0.95076 -1.0968 H 0.82338 -0.47538 -1.0968 H -0.82338 -0.47538 -1.0968 H 0. -1.17099 1.24175 H 1.0141 0.58549 1.24175 H -1.0141 0.58549 1.24175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6681 estimate D2E/DX2 ! ! R2 R(1,3) 1.0186 estimate D2E/DX2 ! ! R3 R(1,4) 1.0186 estimate D2E/DX2 ! ! R4 R(1,5) 1.0186 estimate D2E/DX2 ! ! R5 R(2,6) 1.21 estimate D2E/DX2 ! ! R6 R(2,7) 1.21 estimate D2E/DX2 ! ! R7 R(2,8) 1.21 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.0301 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.0301 estimate D2E/DX2 ! ! A3 A(2,1,5) 111.0301 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.8683 estimate D2E/DX2 ! ! A5 A(3,1,5) 107.8683 estimate D2E/DX2 ! ! A6 A(4,1,5) 107.8683 estimate D2E/DX2 ! ! A7 A(1,2,6) 104.5965 estimate D2E/DX2 ! ! A8 A(1,2,7) 104.5965 estimate D2E/DX2 ! ! A9 A(1,2,8) 104.5965 estimate D2E/DX2 ! ! A10 A(6,2,7) 113.8746 estimate D2E/DX2 ! ! A11 A(6,2,8) 113.8746 estimate D2E/DX2 ! ! A12 A(7,2,8) 113.8746 estimate D2E/DX2 ! ! D1 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(3,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,2,6) 60.0 estimate D2E/DX2 ! ! D8 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(5,1,2,8) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.731267 2 5 0 0.000000 0.000000 0.936801 3 1 0 0.000000 0.950758 -1.096802 4 1 0 0.823380 -0.475379 -1.096802 5 1 0 -0.823380 -0.475379 -1.096802 6 1 0 0.000000 -1.170987 1.241745 7 1 0 1.014105 0.585494 1.241745 8 1 0 -1.014105 0.585494 1.241745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.668068 0.000000 3 H 1.018605 2.244879 0.000000 4 H 1.018605 2.244879 1.646760 0.000000 5 H 1.018605 2.244879 1.646760 1.646760 0.000000 6 H 2.294338 1.210042 3.157626 2.575001 2.575001 7 H 2.294338 1.210042 2.575001 2.575001 3.157626 8 H 2.294338 1.210042 2.575001 3.157626 2.575001 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 H 2.028209 2.028209 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731265 2 5 0 0.000000 0.000000 -0.936803 3 1 0 0.000000 0.950758 1.096800 4 1 0 -0.823380 -0.475379 1.096800 5 1 0 0.823380 -0.475379 1.096800 6 1 0 0.000000 -1.170987 -1.241747 7 1 0 -1.014105 0.585494 -1.241747 8 1 0 1.014105 0.585494 -1.241747 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683928 17.4992495 17.4992495 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349434026 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mx4417\comp\nh3bh3mx4417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.088086 0.991997 -0.090109 -0.007885 Ang= 169.89 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. DSYEVD-2 returned Info= 121 IAlg= 4 N= 60 NDim= 60 NE2= 13406934 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246901209 A.U. after 4 cycles NFock= 4 Conv=0.95D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 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 2.27028 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 (A1)--O (A1)--O (A1)--O (E)--O (E)--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 0.49483 -0.00018 4 2PY 0.00000 0.00000 0.00000 0.00018 0.49483 5 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 6 3S 0.00450 0.00152 0.43480 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25310 -0.00009 8 3PY 0.00000 0.00000 0.00000 0.00009 0.25310 9 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00001 14 4XZ 0.00000 0.00000 0.00000 0.01945 -0.00001 15 4YZ 0.00000 0.00000 0.00000 0.00001 0.01945 16 2 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 17 2S -0.00017 0.05630 0.03784 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04741 -0.00002 19 2PY 0.00000 0.00000 0.00000 0.00002 0.04741 20 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 21 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 24 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 25 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 26 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 27 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 31 3 H 1S 0.00022 0.00012 0.13830 0.00010 0.27403 32 2S -0.00040 0.00134 0.01201 0.00006 0.15459 33 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 34 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 35 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 36 4 H 1S 0.00022 0.00012 0.13830 -0.23737 -0.13693 37 2S -0.00040 0.00134 0.01201 -0.13391 -0.07724 38 3PX -0.00007 0.00011 0.01599 -0.00398 -0.00932 39 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 40 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 41 5 H 1S 0.00022 0.00012 0.13830 0.23726 -0.13710 42 2S -0.00040 0.00134 0.01201 0.13385 -0.07734 43 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 44 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 45 3PZ 0.00003 -0.00023 -0.00528 -0.00566 0.00327 46 6 H 1S 0.00004 -0.00063 0.00783 -0.00001 -0.02018 47 2S 0.00008 0.00507 0.00792 -0.00001 -0.01935 48 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 49 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 50 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 51 7 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01010 52 2S 0.00008 0.00507 0.00792 -0.01675 0.00968 53 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 54 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 55 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 56 8 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 57 2S 0.00008 0.00507 0.00792 0.01676 0.00967 58 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 59 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 60 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--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 0.00000 0.00000 -0.07188 -0.00075 0.00000 4 2PY 0.00000 0.00000 0.00075 -0.07188 0.00000 5 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 6 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 7 3PX 0.00000 0.00000 -0.02332 -0.00024 0.00000 8 3PY 0.00000 0.00000 0.00024 -0.02332 0.00000 9 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 10 4XX 0.00144 -0.00033 -0.00006 0.00554 -0.04114 11 4YY 0.00144 -0.00033 0.00006 -0.00554 -0.04114 12 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 13 4XY 0.00000 0.00000 0.00640 0.00007 0.00000 14 4XZ 0.00000 0.00000 -0.01586 -0.00017 0.00000 15 4YZ 0.00000 0.00000 0.00017 -0.01586 0.00000 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 0.37433 0.00393 0.00000 19 2PY 0.00000 0.00000 -0.00393 0.37433 0.00000 20 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 21 3S -0.15364 0.13997 0.00000 0.00000 0.21158 22 3PX 0.00000 0.00000 0.15726 0.00165 0.00000 23 3PY 0.00000 0.00000 -0.00165 0.15726 0.00000 24 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 25 4XX 0.00312 0.01772 -0.00022 0.02099 -0.00123 26 4YY 0.00312 0.01772 0.00022 -0.02099 -0.00123 27 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.02424 0.00025 0.00000 29 4XZ 0.00000 0.00000 -0.00596 -0.00006 0.00000 30 4YZ 0.00000 0.00000 0.00006 -0.00596 0.00000 31 3 H 1S 0.06601 0.04112 0.00069 -0.06625 -0.06482 32 2S 0.03295 0.06123 0.00073 -0.06972 -0.84307 33 3PX 0.00000 0.00000 -0.00172 -0.00002 0.00000 34 3PY -0.00612 -0.00294 -0.00001 0.00110 -0.01190 35 3PZ 0.00819 0.00995 0.00002 -0.00226 -0.00242 36 4 H 1S 0.06601 0.04112 0.05702 0.03373 -0.06482 37 2S 0.03295 0.06123 0.06001 0.03549 -0.84307 38 3PX 0.00530 0.00254 0.00038 0.00123 0.01031 39 3PY 0.00306 0.00147 0.00123 -0.00100 0.00595 40 3PZ 0.00819 0.00995 0.00194 0.00115 -0.00242 41 5 H 1S 0.06601 0.04112 -0.05772 0.03252 -0.06482 42 2S 0.03295 0.06123 -0.06074 0.03423 -0.84307 43 3PX -0.00530 -0.00254 0.00041 -0.00122 -0.01031 44 3PY 0.00306 0.00147 -0.00121 -0.00103 0.00595 45 3PZ 0.00819 0.00995 -0.00197 0.00111 -0.00242 46 6 H 1S -0.10019 0.13724 0.00285 -0.27185 0.01760 47 2S -0.07595 0.14668 0.00334 -0.31810 -0.10497 48 3PX 0.00000 0.00000 0.00542 0.00006 0.00000 49 3PY -0.00732 0.00599 0.00006 -0.00558 0.00167 50 3PZ -0.00295 -0.00065 0.00005 -0.00495 -0.00460 51 7 H 1S -0.10019 0.13724 -0.23686 0.13346 0.01760 52 2S -0.07595 0.14668 -0.27715 0.15616 -0.10497 53 3PX -0.00634 0.00519 -0.00288 0.00474 0.00144 54 3PY 0.00366 -0.00299 0.00474 0.00272 -0.00083 55 3PZ -0.00295 -0.00065 -0.00431 0.00243 -0.00460 56 8 H 1S -0.10019 0.13724 0.23401 0.13840 0.01760 57 2S -0.07595 0.14668 0.27381 0.16194 -0.10497 58 3PX 0.00634 -0.00519 -0.00278 -0.00480 -0.00144 59 3PY 0.00366 -0.00299 -0.00479 0.00262 -0.00083 60 3PZ -0.00295 -0.00065 0.00426 0.00252 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 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 0.41470 0.00116 0.00000 -0.00566 0.00011 4 2PY 0.00116 -0.41470 0.00000 -0.00011 -0.00566 5 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17940 0.00000 0.00000 7 3PX 0.99876 0.00280 0.00000 -0.19373 0.00367 8 3PY 0.00280 -0.99876 0.00000 -0.00367 -0.19373 9 3PZ 0.00000 0.00000 0.80211 0.00000 0.00000 10 4XX 0.00004 -0.01256 -0.00650 0.00003 0.00180 11 4YY -0.00004 0.01256 -0.00650 -0.00003 -0.00180 12 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 13 4XY 0.01450 0.00004 0.00000 0.00208 -0.00004 14 4XZ -0.00071 0.00000 0.00000 -0.03555 0.00067 15 4YZ 0.00000 0.00071 0.00000 -0.00067 -0.03555 16 2 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 17 2S 0.00000 0.00000 0.02364 0.00000 0.00000 18 2PX 0.03245 0.00009 0.00000 0.30279 -0.00574 19 2PY 0.00009 -0.03245 0.00000 0.00574 0.30279 20 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 21 3S 0.00000 0.00000 0.16970 0.00000 0.00000 22 3PX -0.14044 -0.00039 0.00000 1.89308 -0.03587 23 3PY -0.00039 0.14044 0.00000 0.03587 1.89308 24 3PZ 0.00000 0.00000 1.36275 0.00000 0.00000 25 4XX 0.00001 -0.00413 0.01402 -0.00032 -0.01681 26 4YY -0.00001 0.00413 0.01402 0.00032 0.01681 27 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 28 4XY 0.00477 0.00001 0.00000 -0.01941 0.00037 29 4XZ 0.00618 0.00002 0.00000 0.01424 -0.00027 30 4YZ 0.00002 -0.00618 0.00000 0.00027 0.01424 31 3 H 1S -0.00039 0.13876 -0.04232 -0.00103 -0.05439 32 2S -0.00441 1.57183 -0.43320 -0.00196 -0.10327 33 3PX 0.00817 0.00002 0.00000 -0.00143 0.00003 34 3PY -0.00001 0.00463 -0.00205 -0.00002 -0.00099 35 3PZ -0.00002 0.00572 0.00399 -0.00035 -0.01847 36 4 H 1S 0.12037 -0.06905 -0.04232 0.04762 0.02630 37 2S 1.36345 -0.78210 -0.43320 0.09041 0.04994 38 3PX -0.00144 0.00554 0.00178 -0.00110 0.00021 39 3PY -0.00553 -0.00498 0.00103 0.00016 -0.00132 40 3PZ 0.00496 -0.00284 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0.00000 0.00000 0.00000 -0.00001 27 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 28 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 3 H 1S -0.00121 0.00000 -0.00200 -0.00164 0.00000 32 2S 0.00178 0.00000 -0.00444 -0.00304 -0.00003 33 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 34 3PY -0.00004 0.00000 0.00000 -0.00005 0.00000 35 3PZ -0.00003 0.00000 0.00004 0.00010 0.00000 36 4 H 1S -0.00121 -0.00150 -0.00050 -0.00164 0.00001 37 2S 0.00178 -0.00333 -0.00111 -0.00304 0.00029 38 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 39 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 40 3PZ -0.00003 0.00003 0.00001 0.00010 0.00000 41 5 H 1S -0.00121 -0.00150 -0.00050 -0.00164 0.00001 42 2S 0.00178 -0.00333 -0.00111 -0.00304 0.00029 43 3PX -0.00003 0.00000 0.00000 -0.00003 0.00000 44 3PY -0.00001 0.00000 -0.00001 -0.00001 0.00000 45 3PZ -0.00003 0.00003 0.00001 0.00010 0.00000 46 6 H 1S 0.02295 0.00000 0.03797 0.00131 -0.00067 47 2S 0.04356 0.00000 0.06021 0.00202 -0.00305 48 3PX 0.00000 0.00027 0.00000 0.00000 0.00000 49 3PY 0.00048 0.00000 0.00003 0.00002 -0.00001 50 3PZ 0.00002 0.00000 0.00007 0.00002 -0.00001 51 7 H 1S 0.02295 0.02847 0.00949 0.00131 0.00350 52 2S 0.04356 0.04516 0.01505 0.00202 0.00488 53 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 54 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 55 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 56 8 H 1S 0.02295 0.02847 0.00949 0.00131 0.00350 57 2S 0.04356 0.04516 0.01505 0.00202 0.00488 58 3PX 0.00036 -0.00002 0.00012 0.00002 0.00006 59 3PY 0.00012 0.00012 0.00010 0.00001 -0.00001 60 3PZ 0.00002 0.00005 0.00002 0.00002 0.00001 26 27 28 29 30 26 4YY 0.00172 27 4ZZ -0.00037 0.00275 28 4XY 0.00000 0.00000 0.00118 29 4XZ 0.00000 0.00000 0.00000 0.00018 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00018 31 3 H 1S 0.00002 0.00000 0.00000 0.00000 0.00007 32 2S 0.00041 -0.00058 0.00000 0.00000 0.00017 33 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 36 4 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 37 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 38 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 41 5 H 1S 0.00000 0.00000 0.00001 0.00005 0.00002 42 2S 0.00007 -0.00058 0.00003 0.00013 0.00004 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00002 0.00000 0.00000 0.00000 46 6 H 1S 0.00687 -0.00074 0.00000 0.00000 0.00046 47 2S 0.00829 -0.00269 0.00000 0.00000 0.00018 48 3PX 0.00000 0.00000 -0.00007 0.00000 0.00000 49 3PY 0.00014 -0.00002 0.00000 0.00000 0.00001 50 3PZ 0.00003 -0.00001 0.00000 0.00000 -0.00001 51 7 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 52 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 53 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 54 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 55 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 56 8 H 1S -0.00027 -0.00074 0.00298 0.00035 0.00012 57 2S -0.00079 -0.00269 0.00116 0.00014 0.00005 58 3PX -0.00001 -0.00002 0.00003 0.00000 0.00001 59 3PY -0.00001 -0.00001 0.00000 0.00001 0.00000 60 3PZ -0.00001 -0.00001 0.00002 -0.00001 0.00000 31 32 33 34 35 31 3 H 1S 0.20931 32 2S 0.07022 0.06748 33 3PX 0.00000 0.00000 0.00030 34 3PY 0.00000 0.00000 0.00000 0.00095 35 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 36 4 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 37 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 38 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 39 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00092 -0.00633 0.00011 0.00011 0.00000 42 2S -0.00633 -0.00861 0.00020 -0.00003 0.00000 43 3PX 0.00000 -0.00012 0.00000 0.00001 0.00000 44 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 45 3PZ 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 0.00046 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 41 5 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 42 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 43 3PX 0.00022 0.00017 0.00003 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00016 0.00000 0.00000 0.00000 52 2S -0.00034 -0.00089 0.00000 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 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20931 42 2S 0.07022 0.06748 43 3PX 0.00000 0.00000 0.00079 44 3PY 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 0.25788 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 0.00019 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 0.00018 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 0.43257 8 3PY 0.43257 9 3PZ 0.57288 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01309 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 B 1S 1.99158 17 2S 0.51485 18 2PX 0.60232 19 2PY 0.60232 20 2PZ 0.31529 21 3S 0.33512 22 3PX 0.25531 23 3PY 0.25531 24 3PZ 0.04272 25 4XX 0.01262 26 4YY 0.01262 27 4ZZ 0.00904 28 4XY 0.00958 29 4XZ 0.00280 30 4YZ 0.00280 31 3 H 1S 0.50803 32 2S 0.16572 33 3PX 0.00416 34 3PY 0.01324 35 3PZ 0.00657 36 4 H 1S 0.50803 37 2S 0.16572 38 3PX 0.01097 39 3PY 0.00643 40 3PZ 0.00657 41 5 H 1S 0.50803 42 2S 0.16572 43 3PX 0.01097 44 3PY 0.00643 45 3PZ 0.00657 46 6 H 1S 0.52246 47 2S 0.58890 48 3PX 0.00107 49 3PY 0.00363 50 3PZ 0.00090 51 7 H 1S 0.52246 52 2S 0.58890 53 3PX 0.00299 54 3PY 0.00171 55 3PZ 0.00090 56 8 H 1S 0.52246 57 2S 0.58890 58 3PX 0.00299 59 3PY 0.00171 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475938 0.182850 0.338483 0.338483 0.338483 -0.027545 2 B 0.182850 3.582046 -0.017535 -0.017535 -0.017535 0.417340 3 H 0.338483 -0.017535 0.418971 -0.021358 -0.021358 0.003400 4 H 0.338483 -0.017535 -0.021358 0.418971 -0.021358 -0.001439 5 H 0.338483 -0.017535 -0.021358 -0.021358 0.418971 -0.001439 6 H -0.027545 0.417340 0.003400 -0.001439 -0.001439 0.766731 7 H -0.027545 0.417340 -0.001439 -0.001439 0.003400 -0.020038 8 H -0.027545 0.417340 -0.001439 0.003400 -0.001439 -0.020038 7 8 1 N -0.027545 -0.027545 2 B 0.417340 0.417340 3 H -0.001439 -0.001439 4 H -0.001439 0.003400 5 H 0.003400 -0.001439 6 H -0.020038 -0.020038 7 H 0.766731 -0.020038 8 H -0.020038 0.766731 Mulliken charges: 1 1 N -0.591601 2 B 0.035690 3 H 0.302274 4 H 0.302274 5 H 0.302274 6 H -0.116970 7 H -0.116970 8 H -0.116970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315220 2 B -0.315220 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 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= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 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= 4.043494340257D+01 E-N=-2.729564539495D+02 KE= 8.236638154381D+01 Symmetry A' KE= 7.822409810328D+01 Symmetry A" KE= 4.142283440530D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063502 11 (E)--V 0.105802 1.056159 12 (E)--V 0.105802 1.056159 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724200 21 (E)--V 0.652937 1.724200 22 (A1)--V 0.668623 2.060998 23 (A1)--V 0.788718 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887374 2.302756 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325129 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180921 3.442025 41 (E)--V 2.180921 3.442025 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447981 3.174348 48 (E)--V 2.691514 3.490042 49 (E)--V 2.691514 3.490042 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906415 3.974054 52 (E)--V 2.906415 3.974054 53 (A1)--V 3.040188 4.391614 54 (A1)--V 3.163380 5.630169 55 (E)--V 3.218764 4.592786 56 (E)--V 3.218764 4.592786 57 (E)--V 3.401672 5.212719 58 (E)--V 3.401672 5.212719 59 (A1)--V 3.637073 7.738851 60 (A1)--V 4.113344 9.217331 Total kinetic energy from orbitals= 8.236638154381D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3bh3_mx4417 Storage needed: 11124 in NPA ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26088 2 N 1 S Val( 2S) 1.43848 -0.67187 3 N 1 S Ryd( 3S) 0.00104 1.39021 4 N 1 S Ryd( 4S) 0.00000 3.83674 5 N 1 px Val( 2p) 1.44429 -0.27996 6 N 1 px Ryd( 3p) 0.00046 0.76247 7 N 1 py Val( 2p) 1.44429 -0.27996 8 N 1 py Ryd( 3p) 0.00046 0.76247 9 N 1 pz Val( 2p) 1.62710 -0.30118 10 N 1 pz Ryd( 3p) 0.00337 0.79996 11 N 1 dxy Ryd( 3d) 0.00029 2.38732 12 N 1 dxz Ryd( 3d) 0.00111 2.16251 13 N 1 dyz Ryd( 3d) 0.00111 2.16251 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38732 15 N 1 dz2 Ryd( 3d) 0.00004 2.30071 16 B 2 S Cor( 1S) 1.99948 -6.58903 17 B 2 S Val( 2S) 0.85099 0.04279 18 B 2 S Ryd( 3S) 0.00019 0.80501 19 B 2 S Ryd( 4S) 0.00001 3.57320 20 B 2 px Val( 2p) 0.95392 0.11550 21 B 2 px Ryd( 3p) 0.00097 0.44953 22 B 2 py Val( 2p) 0.95392 0.11550 23 B 2 py Ryd( 3p) 0.00097 0.44953 24 B 2 pz Val( 2p) 0.40526 0.09575 25 B 2 pz Ryd( 3p) 0.00133 0.48330 26 B 2 dxy Ryd( 3d) 0.00093 1.98434 27 B 2 dxz Ryd( 3d) 0.00008 1.70339 28 B 2 dyz Ryd( 3d) 0.00008 1.70339 29 B 2 dx2y2 Ryd( 3d) 0.00093 1.98434 30 B 2 dz2 Ryd( 3d) 0.00143 1.93878 31 H 3 S Val( 1S) 0.56150 0.09976 32 H 3 S Ryd( 2S) 0.00110 0.55198 33 H 3 px Ryd( 2p) 0.00022 2.29792 34 H 3 py Ryd( 2p) 0.00056 2.91464 35 H 3 pz Ryd( 2p) 0.00031 2.37499 36 H 4 S Val( 1S) 0.56150 0.09976 37 H 4 S Ryd( 2S) 0.00110 0.55198 38 H 4 px Ryd( 2p) 0.00048 2.76046 39 H 4 py Ryd( 2p) 0.00031 2.45210 40 H 4 pz Ryd( 2p) 0.00031 2.37499 41 H 5 S Val( 1S) 0.56150 0.09976 42 H 5 S Ryd( 2S) 0.00110 0.55198 43 H 5 px Ryd( 2p) 0.00048 2.76046 44 H 5 py Ryd( 2p) 0.00031 2.45210 45 H 5 pz Ryd( 2p) 0.00031 2.37499 46 H 6 S Val( 1S) 1.05827 0.04387 47 H 6 S Ryd( 2S) 0.00014 0.80212 48 H 6 px Ryd( 2p) 0.00001 2.33161 49 H 6 py Ryd( 2p) 0.00029 2.90375 50 H 6 pz Ryd( 2p) 0.00008 2.33620 51 H 7 S Val( 1S) 1.05827 0.04387 52 H 7 S Ryd( 2S) 0.00014 0.80212 53 H 7 px Ryd( 2p) 0.00022 2.76071 54 H 7 py Ryd( 2p) 0.00008 2.47464 55 H 7 pz Ryd( 2p) 0.00008 2.33620 56 H 8 S Val( 1S) 1.05827 0.04387 57 H 8 S Ryd( 2S) 0.00014 0.80212 58 H 8 px Ryd( 2p) 0.00022 2.76071 59 H 8 py Ryd( 2p) 0.00008 2.47464 60 H 8 pz Ryd( 2p) 0.00008 2.33620 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96209 1.99973 5.95417 0.00819 7.96209 B 2 -0.17048 1.99948 3.16408 0.00692 5.17048 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 H 7 -0.05879 0.00000 1.05827 0.00052 1.05879 H 8 -0.05879 0.00000 1.05827 0.00052 1.05879 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) B 2 [core]2S( 0.85)2p( 2.31) H 3 1S( 0.56) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) NBO analysis skipped by request. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000085846 2 5 0.000000000 0.000000000 0.000042695 3 1 0.000000000 -0.000102092 0.000059177 4 1 -0.000088414 0.000051046 0.000059177 5 1 0.000088414 0.000051046 0.000059177 6 1 0.000000000 0.000113964 -0.000044794 7 1 -0.000098696 -0.000056982 -0.000044794 8 1 0.000098696 -0.000056982 -0.000044794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113964 RMS 0.000063229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121575 RMS 0.000058964 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23947 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44561 RFO step: Lambda=-3.43562482D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031331 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.17D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15219 -0.00009 0.00000 -0.00047 -0.00047 3.15172 R2 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R3 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R4 1.92488 -0.00012 0.00000 -0.00026 -0.00026 1.92462 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 A1 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A2 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A3 1.93784 -0.00002 0.00000 -0.00011 -0.00011 1.93774 A4 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A5 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A6 1.88266 0.00002 0.00000 0.00011 0.00011 1.88277 A7 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 A8 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 A9 1.82555 -0.00002 0.00000 -0.00013 -0.00013 1.82543 A10 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 A11 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 A12 1.98749 0.00002 0.00000 0.00010 0.00010 1.98759 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000313 0.001200 YES Predicted change in Energy=-1.717812D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6681 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0186 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0186 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.0186 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.21 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.21 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.0301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0301 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0301 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8683 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.8683 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.8683 -DE/DX = 0.0 ! ! A7 A(1,2,6) 104.5965 -DE/DX = 0.0 ! ! A8 A(1,2,7) 104.5965 -DE/DX = 0.0 ! ! A9 A(1,2,8) 104.5965 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.8746 -DE/DX = 0.0 ! ! A11 A(6,2,8) 113.8746 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8746 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.731267 2 5 0 0.000000 0.000000 0.936801 3 1 0 0.000000 0.950758 -1.096802 4 1 0 0.823380 -0.475379 -1.096802 5 1 0 -0.823380 -0.475379 -1.096802 6 1 0 0.000000 -1.170987 1.241745 7 1 0 1.014105 0.585494 1.241745 8 1 0 -1.014105 0.585494 1.241745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.668068 0.000000 3 H 1.018605 2.244879 0.000000 4 H 1.018605 2.244879 1.646760 0.000000 5 H 1.018605 2.244879 1.646760 1.646760 0.000000 6 H 2.294338 1.210042 3.157626 2.575001 2.575001 7 H 2.294338 1.210042 2.575001 2.575001 3.157626 8 H 2.294338 1.210042 2.575001 3.157626 2.575001 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 H 2.028209 2.028209 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731265 2 5 0 0.000000 0.000000 -0.936803 3 1 0 0.000000 0.950758 1.096800 4 1 0 -0.823380 -0.475379 1.096800 5 1 0 0.823380 -0.475379 1.096800 6 1 0 0.000000 -1.170987 -1.241747 7 1 0 -1.014105 0.585494 -1.241747 8 1 0 1.014105 0.585494 -1.241747 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683928 17.4992495 17.4992495 1|1| IMPERIAL COLLEGE-SKCH-135-047|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MX441 7|09-May-2019|0||# opt freq rb3lyp/6-31g(d,p) scrf=check guess=tcheck pop=(npa,full) geom=connectivity||nh3bh3_mx4417||0,1|N,0.,0.,-0.731266 78|B,0.,0.,0.93680122|H,0.0000000019,0.95075761,-1.09680177|H,0.823380 2422,-0.4753788066,-1.09680177|H,-0.823380244,-0.4753788034,-1.0968017 7|H,-0.0000000023,-1.17098725,1.24174521|H,1.0141047072,0.585493623,1. 24174521|H,-1.0141047048,0.585493627,1.24174521||Version=EM64W-G09RevD .01|State=1-A1|HF=-83.2246901|RMSD=9.467e-010|RMSF=6.323e-005|Dipole=0 .,0.,-2.1894998|Quadrupole=0.132121,0.132121,-0.2642419,0.,0.,0.|PG=C0 3V [C3(B1N1),3SGV(H2)]||@ THE DIFFICULTY IN SCIENCE IS OFTEN NOT SO MUCH HOW TO MAKE A DISCOVERY BUT RATHER TO KNOW ONE HAS MADE IT. -- J. D. BERNAL Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:17:48 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=1,40=-1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mx4417\comp\nh3bh3mx4417.chk" ------------- nh3bh3_mx4417 ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,-0.73126678 B,0,0.,0.,0.93680122 H,0,0.0000000019,0.95075761,-1.09680177 H,0,0.8233802422,-0.4753788066,-1.09680177 H,0,-0.823380244,-0.4753788034,-1.09680177 H,0,-0.0000000023,-1.17098725,1.24174521 H,0,1.0141047072,0.585493623,1.24174521 H,0,-1.0141047048,0.585493627,1.24174521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6681 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0186 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0186 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.21 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.21 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.21 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.0301 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 111.0301 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 111.0301 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.8683 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 107.8683 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 107.8683 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 104.5965 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 104.5965 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 104.5965 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 113.8746 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 113.8746 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 113.8746 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) -60.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,8) 60.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -60.0 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,7) 60.0 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,8) 180.0 calculate D2E/DX2 analytically ! ! D7 D(5,1,2,6) 60.0 calculate D2E/DX2 analytically ! ! D8 D(5,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(5,1,2,8) -60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.000000 0.000000 -0.731267 2 5 0 0.000000 0.000000 0.936801 3 1 0 0.000000 0.950758 -1.096802 4 1 0 0.823380 -0.475379 -1.096802 5 1 0 -0.823380 -0.475379 -1.096802 6 1 0 0.000000 -1.170987 1.241745 7 1 0 1.014105 0.585494 1.241745 8 1 0 -1.014105 0.585494 1.241745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 B 1.668068 0.000000 3 H 1.018605 2.244879 0.000000 4 H 1.018605 2.244879 1.646760 0.000000 5 H 1.018605 2.244879 1.646760 1.646760 0.000000 6 H 2.294338 1.210042 3.157626 2.575001 2.575001 7 H 2.294338 1.210042 2.575001 2.575001 3.157626 8 H 2.294338 1.210042 2.575001 3.157626 2.575001 6 7 8 6 H 0.000000 7 H 2.028209 0.000000 8 H 2.028209 2.028209 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.731265 2 5 0 0.000000 0.000000 -0.936803 3 1 0 0.000000 0.950758 1.096800 4 1 0 -0.823380 -0.475379 1.096800 5 1 0 0.823380 -0.475379 1.096800 6 1 0 0.000000 -1.170987 -1.241747 7 1 0 -1.014105 0.585494 -1.241747 8 1 0 1.014105 0.585494 -1.241747 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4683928 17.4992495 17.4992495 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4349434026 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mx4417\comp\nh3bh3mx4417.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2591669. 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. SCF Done: E(RB3LYP) = -83.2246901209 A.U. after 1 cycles NFock= 1 Conv=0.43D-09 -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 symmetry-blocked form, NReq=2562281. 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 7.31D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 9.68D-09 3.38D-05. 9 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 4.73D-12 6.89D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 2.43D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 85 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. 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 0.22064 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45501 0.45501 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 2.27028 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 (A1)--O (A1)--O (A1)--O (E)--O (E)--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 0.49483 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.49483 5 2PZ 0.00085 0.00036 0.06394 0.00000 0.00000 6 3S 0.00450 0.00152 0.43480 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.25310 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.25310 9 3PZ -0.00033 -0.00170 0.02086 0.00000 0.00000 10 4XX -0.00828 -0.00020 -0.00880 0.00000 -0.01243 11 4YY -0.00828 -0.00020 -0.00880 0.00000 0.01243 12 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.01435 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.01945 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.01945 16 2 B 1S -0.00001 0.99298 -0.02703 0.00000 0.00000 17 2S -0.00017 0.05630 0.03784 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 0.04741 0.00000 19 2PY 0.00000 0.00000 0.00000 0.00000 0.04741 20 2PZ 0.00021 0.00146 0.04152 0.00000 0.00000 21 3S -0.00073 -0.02600 -0.01980 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00181 0.00000 23 3PY 0.00000 0.00000 0.00000 0.00000 -0.00181 24 3PZ -0.00024 -0.00134 -0.00934 0.00000 0.00000 25 4XX 0.00000 -0.00921 -0.00343 0.00000 0.00079 26 4YY 0.00000 -0.00921 -0.00343 0.00000 -0.00079 27 4ZZ 0.00046 -0.00924 0.01344 0.00000 0.00000 28 4XY 0.00000 0.00000 0.00000 0.00091 0.00000 29 4XZ 0.00000 0.00000 0.00000 0.00730 0.00000 30 4YZ 0.00000 0.00000 0.00000 0.00000 0.00730 31 3 H 1S 0.00022 0.00012 0.13830 0.00000 0.27403 32 2S -0.00040 0.00134 0.01201 0.00000 0.15459 33 3PX 0.00000 0.00000 0.00000 0.01217 0.00000 34 3PY 0.00008 -0.00013 -0.01846 0.00000 -0.00935 35 3PZ 0.00003 -0.00023 -0.00528 0.00000 -0.00654 36 4 H 1S 0.00022 0.00012 0.13830 -0.23732 -0.13701 37 2S -0.00040 0.00134 0.01201 -0.13388 -0.07729 38 3PX -0.00007 0.00011 0.01599 -0.00397 -0.00932 39 3PY -0.00004 0.00007 0.00923 -0.00932 0.00679 40 3PZ 0.00003 -0.00023 -0.00528 0.00567 0.00327 41 5 H 1S 0.00022 0.00012 0.13830 0.23732 -0.13701 42 2S -0.00040 0.00134 0.01201 0.13388 -0.07729 43 3PX 0.00007 -0.00011 -0.01599 -0.00397 0.00932 44 3PY -0.00004 0.00007 0.00923 0.00932 0.00679 45 3PZ 0.00003 -0.00023 -0.00528 -0.00567 0.00327 46 6 H 1S 0.00004 -0.00063 0.00783 0.00000 -0.02018 47 2S 0.00008 0.00507 0.00792 0.00000 -0.01935 48 3PX 0.00000 0.00000 0.00000 0.00091 0.00000 49 3PY 0.00001 0.00030 0.00134 0.00000 -0.00045 50 3PZ -0.00002 0.00009 0.00083 0.00000 -0.00059 51 7 H 1S 0.00004 -0.00063 0.00783 -0.01748 0.01009 52 2S 0.00008 0.00507 0.00792 -0.01675 0.00967 53 3PX 0.00001 0.00026 0.00116 -0.00011 0.00059 54 3PY -0.00001 -0.00015 -0.00067 0.00059 0.00057 55 3PZ -0.00002 0.00009 0.00083 -0.00051 0.00030 56 8 H 1S 0.00004 -0.00063 0.00783 0.01748 0.01009 57 2S 0.00008 0.00507 0.00792 0.01675 0.00967 58 3PX -0.00001 -0.00026 -0.00116 -0.00011 -0.00059 59 3PY -0.00001 -0.00015 -0.00067 -0.00059 0.00057 60 3PZ -0.00002 0.00009 0.00083 0.00051 0.00030 6 7 8 9 10 (A1)--O (A1)--O (E)--O (E)--O (A1)--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 0.00000 0.00000 -0.07188 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.07188 0.00000 5 2PZ 0.39115 0.38006 0.00000 0.00000 0.16052 6 3S -0.05280 -0.22895 0.00000 0.00000 1.77328 7 3PX 0.00000 0.00000 -0.02332 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.02332 0.00000 9 3PZ 0.24652 0.25603 0.00000 0.00000 0.30134 10 4XX 0.00144 -0.00033 0.00000 0.00554 -0.04114 11 4YY 0.00144 -0.00033 0.00000 -0.00554 -0.04114 12 4ZZ -0.00291 0.01054 0.00000 0.00000 -0.02853 13 4XY 0.00000 0.00000 0.00640 0.00000 0.00000 14 4XZ 0.00000 0.00000 -0.01586 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.01586 0.00000 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 0.37435 0.00000 0.00000 19 2PY 0.00000 0.00000 0.00000 0.37435 0.00000 20 2PZ -0.07408 -0.23494 0.00000 0.00000 -0.11811 21 3S -0.15364 0.13997 0.00000 0.00000 0.21158 22 3PX 0.00000 0.00000 0.15727 0.00000 0.00000 23 3PY 0.00000 0.00000 0.00000 0.15727 0.00000 24 3PZ -0.01271 -0.04996 0.00000 0.00000 -0.22366 25 4XX 0.00312 0.01772 0.00000 0.02099 -0.00123 26 4YY 0.00312 0.01772 0.00000 -0.02099 -0.00123 27 4ZZ -0.01028 -0.03164 0.00000 0.00000 -0.00569 28 4XY 0.00000 0.00000 0.02424 0.00000 0.00000 29 4XZ 0.00000 0.00000 -0.00596 0.00000 0.00000 30 4YZ 0.00000 0.00000 0.00000 -0.00596 0.00000 31 3 H 1S 0.06601 0.04112 0.00000 -0.06625 -0.06482 32 2S 0.03295 0.06123 0.00000 -0.06972 -0.84307 33 3PX 0.00000 0.00000 -0.00172 0.00000 0.00000 34 3PY -0.00612 -0.00294 0.00000 0.00110 -0.01190 35 3PZ 0.00819 0.00995 0.00000 -0.00226 -0.00242 36 4 H 1S 0.06601 0.04112 0.05738 0.03313 -0.06482 37 2S 0.03295 0.06123 0.06038 0.03486 -0.84307 38 3PX 0.00530 0.00254 0.00039 0.00122 0.01031 39 3PY 0.00306 0.00147 0.00122 -0.00102 0.00595 40 3PZ 0.00819 0.00995 0.00196 0.00113 -0.00242 41 5 H 1S 0.06601 0.04112 -0.05738 0.03313 -0.06482 42 2S 0.03295 0.06123 -0.06038 0.03486 -0.84307 43 3PX -0.00530 -0.00254 0.00039 -0.00122 -0.01031 44 3PY 0.00306 0.00147 -0.00122 -0.00102 0.00595 45 3PZ 0.00819 0.00995 -0.00196 0.00113 -0.00242 46 6 H 1S -0.10019 0.13724 0.00000 -0.27187 0.01760 47 2S -0.07595 0.14668 0.00000 -0.31811 -0.10497 48 3PX 0.00000 0.00000 0.00542 0.00000 0.00000 49 3PY -0.00732 0.00599 0.00000 -0.00558 0.00167 50 3PZ -0.00295 -0.00065 0.00000 -0.00495 -0.00460 51 7 H 1S -0.10019 0.13724 -0.23544 0.13593 0.01760 52 2S -0.07595 0.14668 -0.27549 0.15906 -0.10497 53 3PX -0.00634 0.00519 -0.00283 0.00477 0.00144 54 3PY 0.00366 -0.00299 0.00477 0.00267 -0.00083 55 3PZ -0.00295 -0.00065 -0.00429 0.00248 -0.00460 56 8 H 1S -0.10019 0.13724 0.23544 0.13593 0.01760 57 2S -0.07595 0.14668 0.27549 0.15906 -0.10497 58 3PX 0.00634 -0.00519 -0.00283 -0.00477 -0.00144 59 3PY 0.00366 -0.00299 -0.00477 0.00267 -0.00083 60 3PZ -0.00295 -0.00065 0.00429 0.00248 -0.00460 11 12 13 14 15 (E)--V (E)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.10580 0.10580 0.18568 0.22064 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 0.41470 0.00000 0.00000 -0.00566 0.00000 4 2PY 0.00000 -0.41470 0.00000 0.00000 -0.00566 5 2PZ 0.00000 0.00000 0.33384 0.00000 0.00000 6 3S 0.00000 0.00000 -0.17940 0.00000 0.00000 7 3PX 0.99877 0.00000 0.00000 -0.19377 0.00000 8 3PY 0.00000 -0.99877 0.00000 0.00000 -0.19377 9 3PZ 0.00000 0.00000 0.80211 0.00000 0.00000 10 4XX 0.00000 -0.01256 -0.00650 0.00000 0.00180 11 4YY 0.00000 0.01256 -0.00650 0.00000 -0.00180 12 4ZZ 0.00000 0.00000 0.03138 0.00000 0.00000 13 4XY 0.01450 0.00000 0.00000 0.00208 0.00000 14 4XZ -0.00071 0.00000 0.00000 -0.03556 0.00000 15 4YZ 0.00000 0.00071 0.00000 0.00000 -0.03556 16 2 B 1S 0.00000 0.00000 -0.03311 0.00000 0.00000 17 2S 0.00000 0.00000 0.02364 0.00000 0.00000 18 2PX 0.03245 0.00000 0.00000 0.30284 0.00000 19 2PY 0.00000 -0.03245 0.00000 0.00000 0.30284 20 2PZ 0.00000 0.00000 0.36096 0.00000 0.00000 21 3S 0.00000 0.00000 0.16970 0.00000 0.00000 22 3PX -0.14045 0.00000 0.00000 1.89342 0.00000 23 3PY 0.00000 0.14045 0.00000 0.00000 1.89342 24 3PZ 0.00000 0.00000 1.36275 0.00000 0.00000 25 4XX 0.00000 -0.00413 0.01402 0.00000 -0.01681 26 4YY 0.00000 0.00413 0.01402 0.00000 0.01681 27 4ZZ 0.00000 0.00000 -0.00821 0.00000 0.00000 28 4XY 0.00477 0.00000 0.00000 -0.01941 0.00000 29 4XZ 0.00618 0.00000 0.00000 0.01424 0.00000 30 4YZ 0.00000 -0.00618 0.00000 0.00000 0.01424 31 3 H 1S 0.00000 0.13876 -0.04232 0.00000 -0.05440 32 2S 0.00000 1.57184 -0.43320 0.00000 -0.10329 33 3PX 0.00817 0.00000 0.00000 -0.00143 0.00000 34 3PY 0.00000 0.00463 -0.00205 0.00000 -0.00099 35 3PZ 0.00000 0.00572 0.00399 0.00000 -0.01848 36 4 H 1S 0.12017 -0.06938 -0.04232 0.04711 0.02720 37 2S 1.36125 -0.78592 -0.43320 0.08945 0.05164 38 3PX -0.00143 0.00554 0.00178 -0.00110 0.00019 39 3PY -0.00554 -0.00497 0.00103 0.00019 -0.00132 40 3PZ 0.00495 -0.00286 0.00399 0.01600 0.00924 41 5 H 1S -0.12017 -0.06938 -0.04232 -0.04711 0.02720 42 2S -1.36125 -0.78592 -0.43320 -0.08945 0.05164 43 3PX -0.00143 -0.00554 -0.00178 -0.00110 -0.00019 44 3PY 0.00554 -0.00497 0.00103 -0.00019 -0.00132 45 3PZ -0.00495 -0.00286 0.00399 -0.01600 0.00924 46 6 H 1S 0.00000 -0.00730 0.04528 0.00000 0.10418 47 2S 0.00000 0.02724 0.31444 0.00000 1.89443 48 3PX -0.00215 0.00000 0.00000 0.01725 0.00000 49 3PY 0.00000 0.00041 -0.00391 0.00000 -0.00004 50 3PZ 0.00000 0.00358 0.01322 0.00000 -0.00017 51 7 H 1S 0.00632 0.00365 0.04528 0.09023 -0.05209 52 2S -0.02359 -0.01362 0.31444 1.64063 -0.94722 53 3PX -0.00085 0.00075 -0.00338 0.00428 0.00749 54 3PY -0.00075 0.00172 0.00195 0.00749 0.01292 55 3PZ -0.00310 -0.00179 0.01322 -0.00015 0.00009 56 8 H 1S -0.00632 0.00365 0.04528 -0.09023 -0.05209 57 2S 0.02359 -0.01362 0.31444 -1.64063 -0.94722 58 3PX -0.00085 -0.00075 0.00338 0.00428 -0.00749 59 3PY 0.00075 0.00172 0.00195 -0.00749 0.01292 60 3PZ 0.00310 -0.00179 0.01322 0.00015 0.00009 16 17 18 19 20 (A1)--V (E)--V (E)--V (A1)--V (E)--V Eigenvalues -- 0.24956 0.45501 0.45501 0.47856 0.65294 1 1 N 1S 0.04561 0.00000 0.00000 -0.00821 0.00000 2 2S -0.07648 0.00000 0.00000 0.15543 0.00000 3 2PX 0.00000 0.05616 0.00000 0.00000 -0.38438 4 2PY 0.00000 0.00000 0.05616 0.00000 0.00000 5 2PZ 0.09039 0.00000 0.00000 -0.05149 0.00000 6 3S -0.59494 0.00000 0.00000 -0.50759 0.00000 7 3PX 0.00000 -0.06532 0.00000 0.00000 1.17185 8 3PY 0.00000 0.00000 -0.06532 0.00000 0.00000 9 3PZ 0.54157 0.00000 0.00000 -0.09147 0.00000 10 4XX 0.00356 0.00000 0.03141 0.07585 0.00000 11 4YY 0.00356 0.00000 -0.03141 0.07585 0.00000 12 4ZZ 0.04105 0.00000 0.00000 -0.10741 0.00000 13 4XY 0.00000 0.03627 0.00000 0.00000 0.15757 14 4XZ 0.00000 -0.02227 0.00000 0.00000 -0.08018 15 4YZ 0.00000 0.00000 -0.02227 0.00000 0.00000 16 2 B 1S -0.19484 0.00000 0.00000 0.00082 0.00000 17 2S 0.29662 0.00000 0.00000 -0.21440 0.00000 18 2PX 0.00000 -0.99407 0.00000 0.00000 0.20824 19 2PY 0.00000 0.00000 -0.99407 0.00000 0.00000 20 2PZ 0.02157 0.00000 0.00000 -1.11196 0.00000 21 3S 3.13735 0.00000 0.00000 0.42982 0.00000 22 3PX 0.00000 1.36094 0.00000 0.00000 -1.04346 23 3PY 0.00000 0.00000 1.36094 0.00000 0.00000 24 3PZ 0.04469 0.00000 0.00000 1.28549 0.00000 25 4XX 0.03482 0.00000 -0.03359 -0.00084 0.00000 26 4YY 0.03482 0.00000 0.03359 -0.00084 0.00000 27 4ZZ 0.03510 0.00000 0.00000 -0.02944 0.00000 28 4XY 0.00000 -0.03879 0.00000 0.00000 0.02202 29 4XZ 0.00000 0.01365 0.00000 0.00000 0.13389 30 4YZ 0.00000 0.00000 0.01365 0.00000 0.00000 31 3 H 1S -0.00704 0.00000 -0.14162 0.11974 0.00000 32 2S -0.04264 0.00000 -0.10781 -0.16125 0.00000 33 3PX 0.00000 0.01614 0.00000 0.00000 0.06574 34 3PY 0.00587 0.00000 -0.00962 0.01537 0.00000 35 3PZ 0.00773 0.00000 -0.02903 -0.03040 0.00000 36 4 H 1S -0.00704 0.12265 0.07081 0.11974 0.61470 37 2S -0.04264 0.09336 0.05390 -0.16125 -0.20567 38 3PX -0.00508 -0.00318 -0.01115 -0.01331 0.02390 39 3PY -0.00293 -0.01115 0.00970 -0.00769 -0.02416 40 3PZ 0.00773 0.02514 0.01451 -0.03040 -0.00479 41 5 H 1S -0.00704 -0.12265 0.07081 0.11974 -0.61470 42 2S -0.04264 -0.09336 0.05390 -0.16125 0.20567 43 3PX 0.00508 -0.00318 0.01115 0.01331 0.02390 44 3PY -0.00293 0.01115 0.00970 -0.00769 0.02416 45 3PZ 0.00773 -0.02514 0.01451 -0.03040 0.00479 46 6 H 1S 0.00252 0.00000 0.25205 0.08517 0.00000 47 2S -1.37646 0.00000 0.09208 -0.07359 0.00000 48 3PX 0.00000 0.00344 0.00000 0.00000 -0.01911 49 3PY 0.00430 0.00000 0.03810 0.01105 0.00000 50 3PZ -0.00060 0.00000 0.01107 -0.00750 0.00000 51 7 H 1S 0.00252 0.21828 -0.12603 0.08517 0.10969 52 2S -1.37646 0.07974 -0.04604 -0.07359 -0.56148 53 3PX 0.00372 0.02943 -0.01501 0.00957 -0.01471 54 3PY -0.00215 -0.01501 0.01210 -0.00552 -0.00254 55 3PZ -0.00060 0.00959 -0.00554 -0.00750 -0.03837 56 8 H 1S 0.00252 -0.21828 -0.12603 0.08517 -0.10969 57 2S -1.37646 -0.07974 -0.04604 -0.07359 0.56148 58 3PX -0.00372 0.02943 0.01501 -0.00957 -0.01471 59 3PY -0.00215 0.01501 0.01210 -0.00552 0.00254 60 3PZ -0.00060 -0.00959 -0.00554 -0.00750 0.03837 21 22 23 24 25 (E)--V (A1)--V (A1)--V (E)--V (E)--V Eigenvalues -- 0.65294 0.66862 0.78872 0.80133 0.80133 1 1 N 1S 0.00000 0.02549 -0.04287 0.00000 0.00000 2 2S 0.00000 -0.15098 0.56196 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.85581 0.00000 4 2PY -0.38438 0.00000 0.00000 0.00000 0.85581 5 2PZ 0.00000 0.70013 0.03072 0.00000 0.00000 6 3S 0.00000 -0.22928 -1.26358 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 1.54189 0.00000 8 3PY 1.17185 0.00000 0.00000 0.00000 -1.54189 9 3PZ 0.00000 -0.97346 0.61273 0.00000 0.00000 10 4XX 0.13646 0.01024 -0.02226 0.00000 0.15389 11 4YY -0.13646 0.01024 -0.02226 0.00000 -0.15389 12 4ZZ 0.00000 -0.09730 0.14370 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.17770 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.12924 0.00000 15 4YZ -0.08018 0.00000 0.00000 0.00000 -0.12924 16 2 B 1S 0.00000 -0.10329 -0.05773 0.00000 0.00000 17 2S 0.00000 -1.00561 -0.75703 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00000 -0.09664 0.00000 19 2PY 0.20824 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0.00000 0.00000 0.00000 59 3PY 0.00002 0.00019 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 0.00018 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 0.43257 8 3PY 0.43257 9 3PZ 0.57288 10 4XX -0.01099 11 4YY -0.01099 12 4ZZ -0.01309 13 4XY 0.00459 14 4XZ 0.00812 15 4YZ 0.00812 16 2 B 1S 1.99158 17 2S 0.51485 18 2PX 0.60232 19 2PY 0.60232 20 2PZ 0.31529 21 3S 0.33512 22 3PX 0.25531 23 3PY 0.25531 24 3PZ 0.04272 25 4XX 0.01262 26 4YY 0.01262 27 4ZZ 0.00904 28 4XY 0.00958 29 4XZ 0.00280 30 4YZ 0.00280 31 3 H 1S 0.50803 32 2S 0.16572 33 3PX 0.00416 34 3PY 0.01324 35 3PZ 0.00657 36 4 H 1S 0.50803 37 2S 0.16572 38 3PX 0.01097 39 3PY 0.00643 40 3PZ 0.00657 41 5 H 1S 0.50803 42 2S 0.16572 43 3PX 0.01097 44 3PY 0.00643 45 3PZ 0.00657 46 6 H 1S 0.52246 47 2S 0.58890 48 3PX 0.00107 49 3PY 0.00363 50 3PZ 0.00090 51 7 H 1S 0.52246 52 2S 0.58890 53 3PX 0.00299 54 3PY 0.00171 55 3PZ 0.00090 56 8 H 1S 0.52246 57 2S 0.58890 58 3PX 0.00299 59 3PY 0.00171 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.475938 0.182850 0.338483 0.338483 0.338483 -0.027545 2 B 0.182850 3.582046 -0.017535 -0.017535 -0.017535 0.417340 3 H 0.338483 -0.017535 0.418971 -0.021358 -0.021358 0.003400 4 H 0.338483 -0.017535 -0.021358 0.418971 -0.021358 -0.001439 5 H 0.338483 -0.017535 -0.021358 -0.021358 0.418971 -0.001439 6 H -0.027545 0.417340 0.003400 -0.001439 -0.001439 0.766731 7 H -0.027545 0.417340 -0.001439 -0.001439 0.003400 -0.020038 8 H -0.027545 0.417340 -0.001439 0.003400 -0.001439 -0.020038 7 8 1 N -0.027545 -0.027545 2 B 0.417340 0.417340 3 H -0.001439 -0.001439 4 H -0.001439 0.003400 5 H 0.003400 -0.001439 6 H -0.020038 -0.020038 7 H 0.766731 -0.020038 8 H -0.020038 0.766731 Mulliken charges: 1 1 N -0.591601 2 B 0.035690 3 H 0.302274 4 H 0.302274 5 H 0.302274 6 H -0.116970 7 H -0.116970 8 H -0.116970 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.315220 2 B -0.315220 APT charges: 1 1 N -0.363318 2 B 0.527771 3 H 0.180577 4 H 0.180581 5 H 0.180581 6 H -0.235403 7 H -0.235401 8 H -0.235401 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.178421 2 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5652 Tot= 5.5652 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= 1.5919 ZZZ= 18.3937 XYY= 0.0000 XXY= -1.5919 XXZ= 8.1088 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1088 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2964 YYYY= -34.2964 ZZZZ= -106.7229 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= 4.043494340257D+01 E-N=-2.729564540685D+02 KE= 8.236638156515D+01 Symmetry A' KE= 7.822409811542D+01 Symmetry A" KE= 4.142283449726D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -14.413431 21.956809 2 (A1)--O -6.674654 10.799454 3 (A1)--O -0.947389 1.854137 4 (E)--O -0.547839 1.347937 5 (E)--O -0.547839 1.347937 6 (A1)--O -0.503768 1.216542 7 (A1)--O -0.346818 1.213965 8 (E)--O -0.266990 0.723205 9 (E)--O -0.266990 0.723205 10 (A1)--V 0.028115 1.063502 11 (E)--V 0.105802 1.056159 12 (E)--V 0.105802 1.056159 13 (A1)--V 0.185678 1.078841 14 (E)--V 0.220636 0.666556 15 (E)--V 0.220636 0.666556 16 (A1)--V 0.249556 1.207404 17 (E)--V 0.455005 1.389701 18 (E)--V 0.455005 1.389701 19 (A1)--V 0.478557 1.641495 20 (E)--V 0.652937 1.724200 21 (E)--V 0.652937 1.724200 22 (A1)--V 0.668623 2.060998 23 (A1)--V 0.788718 2.228215 24 (E)--V 0.801331 2.818010 25 (E)--V 0.801331 2.818010 26 (A1)--V 0.887374 2.302756 27 (E)--V 0.956546 2.076315 28 (E)--V 0.956546 2.076315 29 (A1)--V 0.999417 2.325129 30 (E)--V 1.184980 2.115830 31 (E)--V 1.184980 2.115830 32 (A1)--V 1.441472 2.589149 33 (E)--V 1.549009 2.505683 34 (E)--V 1.549009 2.505683 35 (A1)--V 1.660681 2.851513 36 (E)--V 1.760697 2.729958 37 (E)--V 1.760697 2.729958 38 (A2)--V 2.005154 2.906545 39 (A2)--V 2.086577 2.772311 40 (E)--V 2.180921 3.442025 41 (E)--V 2.180921 3.442025 42 (E)--V 2.270284 3.109383 43 (E)--V 2.270284 3.109383 44 (A1)--V 2.294349 3.614706 45 (E)--V 2.443094 3.301690 46 (E)--V 2.443094 3.301690 47 (A1)--V 2.447981 3.174348 48 (E)--V 2.691514 3.490042 49 (E)--V 2.691514 3.490042 50 (A1)--V 2.724475 3.721903 51 (E)--V 2.906415 3.974054 52 (E)--V 2.906415 3.974054 53 (A1)--V 3.040188 4.391614 54 (A1)--V 3.163380 5.630169 55 (E)--V 3.218764 4.592786 56 (E)--V 3.218764 4.592786 57 (E)--V 3.401672 5.212719 58 (E)--V 3.401672 5.212719 59 (A1)--V 3.637073 7.738851 60 (A1)--V 4.113344 9.217331 Total kinetic energy from orbitals= 8.236638156515D+01 Exact polarizability: 24.110 0.000 24.110 0.000 0.000 22.954 Approx polarizability: 31.244 0.000 31.244 0.000 0.000 26.342 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nh3bh3_mx4417 Storage needed: 11124 in NPA ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Cor( 1S) 1.99973 -14.26088 2 N 1 S Val( 2S) 1.43848 -0.67187 3 N 1 S Ryd( 3S) 0.00104 1.39021 4 N 1 S Ryd( 4S) 0.00000 3.83674 5 N 1 px Val( 2p) 1.44429 -0.27996 6 N 1 px Ryd( 3p) 0.00046 0.76247 7 N 1 py Val( 2p) 1.44429 -0.27996 8 N 1 py Ryd( 3p) 0.00046 0.76247 9 N 1 pz Val( 2p) 1.62710 -0.30118 10 N 1 pz Ryd( 3p) 0.00337 0.79996 11 N 1 dxy Ryd( 3d) 0.00029 2.38732 12 N 1 dxz Ryd( 3d) 0.00111 2.16251 13 N 1 dyz Ryd( 3d) 0.00111 2.16251 14 N 1 dx2y2 Ryd( 3d) 0.00029 2.38732 15 N 1 dz2 Ryd( 3d) 0.00004 2.30071 16 B 2 S Cor( 1S) 1.99948 -6.58903 17 B 2 S Val( 2S) 0.85099 0.04279 18 B 2 S Ryd( 3S) 0.00019 0.80501 19 B 2 S Ryd( 4S) 0.00001 3.57320 20 B 2 px Val( 2p) 0.95392 0.11550 21 B 2 px Ryd( 3p) 0.00097 0.44953 22 B 2 py Val( 2p) 0.95392 0.11550 23 B 2 py Ryd( 3p) 0.00097 0.44953 24 B 2 pz Val( 2p) 0.40526 0.09575 25 B 2 pz Ryd( 3p) 0.00133 0.48330 26 B 2 dxy Ryd( 3d) 0.00093 1.98434 27 B 2 dxz Ryd( 3d) 0.00008 1.70339 28 B 2 dyz Ryd( 3d) 0.00008 1.70339 29 B 2 dx2y2 Ryd( 3d) 0.00093 1.98434 30 B 2 dz2 Ryd( 3d) 0.00143 1.93878 31 H 3 S Val( 1S) 0.56150 0.09976 32 H 3 S Ryd( 2S) 0.00110 0.55198 33 H 3 px Ryd( 2p) 0.00022 2.29792 34 H 3 py Ryd( 2p) 0.00056 2.91464 35 H 3 pz Ryd( 2p) 0.00031 2.37499 36 H 4 S Val( 1S) 0.56150 0.09976 37 H 4 S Ryd( 2S) 0.00110 0.55198 38 H 4 px Ryd( 2p) 0.00048 2.76046 39 H 4 py Ryd( 2p) 0.00031 2.45210 40 H 4 pz Ryd( 2p) 0.00031 2.37499 41 H 5 S Val( 1S) 0.56150 0.09976 42 H 5 S Ryd( 2S) 0.00110 0.55198 43 H 5 px Ryd( 2p) 0.00048 2.76046 44 H 5 py Ryd( 2p) 0.00031 2.45210 45 H 5 pz Ryd( 2p) 0.00031 2.37499 46 H 6 S Val( 1S) 1.05827 0.04387 47 H 6 S Ryd( 2S) 0.00014 0.80212 48 H 6 px Ryd( 2p) 0.00001 2.33161 49 H 6 py Ryd( 2p) 0.00029 2.90375 50 H 6 pz Ryd( 2p) 0.00008 2.33620 51 H 7 S Val( 1S) 1.05827 0.04387 52 H 7 S Ryd( 2S) 0.00014 0.80212 53 H 7 px Ryd( 2p) 0.00022 2.76071 54 H 7 py Ryd( 2p) 0.00008 2.47464 55 H 7 pz Ryd( 2p) 0.00008 2.33620 56 H 8 S Val( 1S) 1.05827 0.04387 57 H 8 S Ryd( 2S) 0.00014 0.80212 58 H 8 px Ryd( 2p) 0.00022 2.76071 59 H 8 py Ryd( 2p) 0.00008 2.47464 60 H 8 pz Ryd( 2p) 0.00008 2.33620 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.96209 1.99973 5.95417 0.00819 7.96209 B 2 -0.17048 1.99948 3.16408 0.00692 5.17048 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 0.43631 0.00000 0.56150 0.00219 0.56369 H 5 0.43631 0.00000 0.56150 0.00219 0.56369 H 6 -0.05879 0.00000 1.05827 0.00052 1.05879 H 7 -0.05879 0.00000 1.05827 0.00052 1.05879 H 8 -0.05879 0.00000 1.05827 0.00052 1.05879 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.44)2p( 4.52) B 2 [core]2S( 0.85)2p( 2.31) H 3 1S( 0.56) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 1.06) H 7 1S( 1.06) H 8 1S( 1.06) NBO analysis skipped by request. 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 --- -0.0615 -0.0457 -0.0067 21.6769 21.6828 40.5334 Low frequencies --- 266.0154 632.3610 640.1355 Diagonal vibrational polarizability: 2.5455977 2.5456154 5.0198681 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 A2 A1 E Frequencies -- 265.9997 632.3610 640.1353 Red. masses -- 1.0078 4.9952 1.0452 Frc consts -- 0.0420 1.1769 0.2523 IR Inten -- 0.0000 13.9882 3.5393 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 0.00 0.05 0.00 2 5 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 0.03 0.00 3 1 0.45 0.00 0.00 0.00 0.00 0.36 0.00 -0.17 0.59 4 1 -0.22 0.39 0.00 0.00 0.00 0.36 0.02 -0.20 -0.29 5 1 -0.22 -0.39 0.00 0.00 0.00 0.36 -0.02 -0.20 -0.29 6 1 0.36 0.00 0.00 0.00 -0.03 -0.29 0.00 -0.11 0.46 7 1 -0.18 -0.32 0.00 -0.03 0.02 -0.29 -0.02 -0.14 -0.23 8 1 -0.18 0.32 0.00 0.03 0.02 -0.29 0.02 -0.14 -0.23 4 5 6 E E E Frequencies -- 640.1358 1069.4806 1069.4820 Red. masses -- 1.0452 1.3346 1.3346 Frc consts -- 0.2523 0.8994 0.8994 IR Inten -- 3.5369 40.5370 40.5393 Atom AN X Y Z X Y Z X Y Z 1 7 0.05 0.00 0.00 0.00 0.11 0.00 0.11 0.00 0.00 2 5 0.03 0.00 0.00 0.00 -0.14 0.00 -0.14 0.00 0.00 3 1 -0.21 0.00 0.00 0.00 -0.07 0.45 -0.13 0.00 0.00 4 1 -0.18 0.02 -0.51 0.03 -0.11 -0.22 -0.08 0.03 -0.39 5 1 -0.18 -0.02 0.51 -0.03 -0.11 -0.22 -0.08 -0.03 0.39 6 1 -0.15 0.00 0.00 0.00 0.04 -0.63 0.17 0.00 0.00 7 1 -0.12 -0.02 0.40 0.06 0.14 0.31 0.07 0.06 -0.54 8 1 -0.12 0.02 -0.40 -0.06 0.14 0.31 0.07 -0.06 0.54 7 8 9 A1 E E Frequencies -- 1196.7330 1203.6028 1203.6029 Red. masses -- 1.1453 1.0609 1.0609 Frc consts -- 0.9664 0.9055 0.9055 IR Inten -- 108.9957 3.4956 3.4963 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 0.00 2 5 0.00 0.00 0.11 -0.07 0.00 0.00 0.00 0.07 0.00 3 1 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.02 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 0.00 -0.01 -0.02 0.01 0.01 -0.01 6 1 0.00 0.17 -0.55 0.75 0.00 0.00 0.00 0.13 -0.28 7 1 0.15 -0.09 -0.55 0.09 0.38 0.24 -0.38 -0.53 0.14 8 1 -0.15 -0.09 -0.55 0.09 -0.38 -0.24 0.38 -0.53 0.14 10 11 12 A1 E E Frequencies -- 1330.1447 1676.6339 1676.6344 Red. masses -- 1.1793 1.0555 1.0555 Frc consts -- 1.2293 1.7482 1.7482 IR Inten -- 113.6182 27.5371 27.5372 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -0.06 0.00 0.00 0.00 0.06 0.00 2 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 3 1 0.00 0.21 -0.53 0.75 0.00 0.00 0.00 0.15 -0.29 4 1 -0.18 -0.11 -0.53 0.08 -0.39 -0.25 0.39 -0.52 0.14 5 1 0.18 -0.11 -0.53 0.08 0.39 0.25 -0.39 -0.52 0.14 6 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 7 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 -0.01 8 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 13 14 15 A1 E E Frequencies -- 2470.3841 2530.4040 2530.4043 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6741 4.2162 4.2162 IR Inten -- 67.2646 231.3404 231.3157 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 0.10 0.00 0.00 0.00 0.10 0.00 3 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 4 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.56 0.15 0.01 0.00 0.00 0.00 -0.78 -0.22 7 1 0.48 -0.28 0.15 -0.58 0.35 -0.19 0.35 -0.18 0.11 8 1 -0.48 -0.28 0.15 -0.58 -0.35 0.19 -0.35 -0.18 0.11 16 17 18 A1 E E Frequencies -- 3462.5252 3579.3944 3579.3948 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2546 8.2438 8.2438 IR Inten -- 2.5084 27.9208 27.9209 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 -0.08 0.00 0.08 0.00 0.00 2 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 0.18 0.00 0.76 0.28 0.02 0.00 0.00 4 1 -0.47 -0.27 0.18 0.34 0.18 -0.14 -0.57 -0.34 0.25 5 1 0.47 -0.27 0.18 -0.34 0.18 -0.14 -0.57 0.34 -0.25 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 -0.01 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 -- 24.56487 103.13249 103.13249 X 0.00000 0.99308 0.11740 Y 0.00000 -0.11740 0.99308 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 183970.4 (Joules/Mol) 43.96999 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.71 909.83 921.01 921.01 1538.74 (Kelvin) 1538.74 1721.83 1731.71 1731.71 1913.78 2412.30 2412.30 3554.33 3640.68 3640.68 4981.80 5149.94 5149.94 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= 0.047612 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 57.337 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.602 6.040 3.091 Vibration 1 0.672 1.735 1.622 Q Log10(Q) Ln(Q) Total Bot 0.125945D-21 -21.899818 -50.426196 Total V=0 0.213977D+11 10.330367 23.786549 Vib (Bot) 0.959755D-32 -32.017840 -73.723800 Vib (Bot) 1 0.728020D+00 -0.137856 -0.317426 Vib (V=0) 0.163059D+01 0.212346 0.488944 Vib (V=0) 1 0.138318D+01 0.140880 0.324388 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 7 0.000000000 0.000000000 -0.000085849 2 5 0.000000000 0.000000000 0.000042694 3 1 0.000000000 -0.000102092 0.000059178 4 1 -0.000088414 0.000051046 0.000059178 5 1 0.000088414 0.000051046 0.000059178 6 1 0.000000000 0.000113963 -0.000044793 7 1 -0.000098695 -0.000056981 -0.000044793 8 1 0.000098695 -0.000056981 -0.000044793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113963 RMS 0.000063229 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121573 RMS 0.000058964 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 --- 0.00171 0.03565 0.03565 0.04218 0.04218 Eigenvalues --- 0.08080 0.09039 0.09039 0.10270 0.15511 Eigenvalues --- 0.15511 0.19046 0.22153 0.22153 0.23089 Eigenvalues --- 0.44913 0.44913 0.44979 Angle between quadratic step and forces= 21.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032901 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.19D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.15219 -0.00009 0.00000 -0.00054 -0.00054 3.15165 R2 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R3 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R4 1.92488 -0.00012 0.00000 -0.00027 -0.00027 1.92461 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R6 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 R7 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28613 A1 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A2 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A3 1.93784 -0.00002 0.00000 -0.00018 -0.00018 1.93767 A4 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A5 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A6 1.88266 0.00002 0.00000 0.00019 0.00019 1.88284 A7 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 A8 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 A9 1.82555 -0.00002 0.00000 -0.00005 -0.00005 1.82550 A10 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 A11 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 A12 1.98749 0.00002 0.00000 0.00004 0.00004 1.98753 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.786729D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6681 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0186 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0186 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.0186 -DE/DX = -0.0001 ! ! R5 R(2,6) 1.21 -DE/DX = -0.0001 ! ! R6 R(2,7) 1.21 -DE/DX = -0.0001 ! ! R7 R(2,8) 1.21 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.0301 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0301 -DE/DX = 0.0 ! ! A3 A(2,1,5) 111.0301 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.8683 -DE/DX = 0.0 ! ! A5 A(3,1,5) 107.8683 -DE/DX = 0.0 ! ! A6 A(4,1,5) 107.8683 -DE/DX = 0.0 ! ! A7 A(1,2,6) 104.5965 -DE/DX = 0.0 ! ! A8 A(1,2,7) 104.5965 -DE/DX = 0.0 ! ! A9 A(1,2,8) 104.5965 -DE/DX = 0.0 ! ! A10 A(6,2,7) 113.8746 -DE/DX = 0.0 ! ! A11 A(6,2,8) 113.8746 -DE/DX = 0.0 ! ! A12 A(7,2,8) 113.8746 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,7) -60.0 -DE/DX = 0.0 ! ! D3 D(3,1,2,8) 60.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -60.0 -DE/DX = 0.0 ! ! D5 D(4,1,2,7) 60.0 -DE/DX = 0.0 ! ! D6 D(4,1,2,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,1,2,6) 60.0 -DE/DX = 0.0 ! ! D8 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D9 D(5,1,2,8) -60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-047|Freq|RB3LYP|6-31G(d,p)|B1H6N1|MX441 7|09-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LY P/6-31G(d,p) Freq||nh3bh3_mx4417||0,1|N,0.,0.,-0.73126678|B,0.,0.,0.93 680122|H,0.0000000019,0.95075761,-1.09680177|H,0.8233802422,-0.4753788 066,-1.09680177|H,-0.823380244,-0.4753788034,-1.09680177|H,-0.00000000 23,-1.17098725,1.24174521|H,1.0141047072,0.585493623,1.24174521|H,-1.0 141047048,0.585493627,1.24174521||Version=EM64W-G09RevD.01|State=1-A1| HF=-83.2246901|RMSD=4.262e-010|RMSF=6.323e-005|ZeroPoint=0.0700706|The rmal=0.07391|Dipole=0.,0.,-2.1894998|DipoleDeriv=-0.198609,0.,0.,0.,-0 .1986461,-0.0000123,0.,0.0000203,-0.6926988,0.3996772,0.,0.,0.,0.39964 14,-0.000049,0.,-0.0000684,0.7839932,0.2038039,0.,0.,0.,0.1719045,0.03 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04479,-0.00009869,0.00005698,0.00004479|||@ "WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED. "BEGIN AT THE BEGINNING," THE KING SAID GRAVELY, "AND GO ON TILL YOU COME TO THE END: THEN STOP." -- LEWIS CARROLL Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 14:18:16 2019.