Entering Link 1 = C:\G03W\l1.exe PID= 1048. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.05, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************** Gaussian 03: x86-Win32-G03RevB.05 8-Nov-2003 16-Nov-2016 ********************************************** %chk=bef2-5.chk Default route: MaxDisk=2000MB ----------------------------------------- # opt hf/3-21g geom=connectivity pop=full ----------------------------------------- 1/18=20,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20/3(1); 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------ bef2-5 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Be F 1 B1 F 1 B2 2 A1 Variables: B1 1.37745 B2 1.37745 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3774 estimate D2E/DX2 ! ! R2 R(1,3) 1.3774 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.377449 3 9 0 0.000000 0.000000 -1.377449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Be 0.000000 2 F 1.377449 0.000000 3 F 1.377449 2.754898 0.000000 Stoichiometry BeF2 Framework group D*H[O(Be),C*(F.F)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 4 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.377449 3 9 0 0.000000 0.000000 -1.377449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 7.0100165 7.0100165 Standard basis: 3-21G (6D, 7F) There are 8 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 27 basis functions, 45 primitive gaussians, 27 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 43.2193394701 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.76D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 27 RedAO= T NBF= 8 0 2 2 0 7 4 4 NBsUse= 27 1.00D-06 NBFU= 8 0 2 2 0 7 4 4 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 7.74D-02 ExpMax= 4.14D+02 ExpMxC= 4.14D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 502040. SCF Done: E(RHF) = -212.540253939 A.U. after 9 cycles Convg = 0.3008D-08 -V/T = 2.0037 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (PIU) (PIU) (SGU) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (PIU) (PIU) (SGG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -26.12945 -26.12816 -4.70363 -1.53981 -1.53312 Alpha occ. eigenvalues -- -0.66620 -0.65304 -0.63092 -0.63092 -0.59400 Alpha occ. eigenvalues -- -0.59400 Alpha virt. eigenvalues -- 0.12461 0.15848 0.15848 0.29554 0.44799 Alpha virt. eigenvalues -- 0.44799 0.74056 0.99704 2.22003 2.22003 Alpha virt. eigenvalues -- 2.38959 2.38959 2.49725 2.65580 3.69026 Alpha virt. eigenvalues -- 4.46206 Molecular Orbital Coefficients 1 2 3 4 5 (SGU)--O (SGG)--O (SGG)--O (SGU)--O (SGG)--O EIGENVALUES -- -26.12945 -26.12816 -4.70363 -1.53981 -1.53312 1 1 Be 1S 0.00000 0.00070 0.99165 0.00000 -0.08861 2 2S 0.00000 0.00444 0.08467 0.00000 0.02929 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.01625 0.00000 0.00000 0.06396 0.00000 6 3S 0.00000 0.00424 -0.02956 0.00000 0.03251 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00467 0.00000 0.00000 0.00948 0.00000 10 2 F 1S 0.69456 0.69426 -0.00170 -0.17645 -0.17720 11 2S 0.06999 0.06712 0.00038 0.16972 0.16891 12 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 2PZ -0.00218 -0.00149 -0.00185 -0.03533 -0.03252 15 3S -0.02979 -0.02076 -0.00012 0.54785 0.56208 16 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PZ 0.00725 0.00290 0.00113 -0.04807 -0.05049 19 3 F 1S -0.69456 0.69426 -0.00170 0.17645 -0.17720 20 2S -0.06999 0.06712 0.00038 -0.16972 0.16891 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ -0.00218 0.00149 0.00185 -0.03533 0.03252 24 3S 0.02979 -0.02076 -0.00012 -0.54785 0.56208 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00725 -0.00290 -0.00113 -0.04807 0.05049 6 7 8 9 10 (SGU)--O (SGG)--O (PIU)--O (PIU)--O (PIG)--O EIGENVALUES -- -0.66620 -0.65304 -0.63092 -0.63092 -0.59400 1 1 Be 1S 0.00000 0.14085 0.00000 0.00000 0.00000 2 2S 0.00000 -0.19760 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.15015 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.15015 0.00000 5 2PZ -0.27596 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.01995 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10704 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10704 0.00000 9 3PZ 0.10276 0.00000 0.00000 0.00000 0.00000 10 2 F 1S -0.03110 -0.03123 0.00000 0.00000 0.00000 11 2S 0.03156 0.03322 0.00000 0.00000 0.00000 12 2PX 0.00000 0.00000 0.35506 0.00000 0.37405 13 2PY 0.00000 0.00000 0.00000 0.35506 0.00000 14 2PZ 0.35302 0.34910 0.00000 0.00000 0.00000 15 3S 0.14926 0.12926 0.00000 0.00000 0.00000 16 3PX 0.00000 0.00000 0.38955 0.00000 0.44482 17 3PY 0.00000 0.00000 0.00000 0.38955 0.00000 18 3PZ 0.35477 0.38726 0.00000 0.00000 0.00000 19 3 F 1S 0.03110 -0.03123 0.00000 0.00000 0.00000 20 2S -0.03156 0.03322 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.35506 0.00000 -0.37405 22 2PY 0.00000 0.00000 0.00000 0.35506 0.00000 23 2PZ 0.35302 -0.34910 0.00000 0.00000 0.00000 24 3S -0.14926 0.12926 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.38955 0.00000 -0.44482 26 3PY 0.00000 0.00000 0.00000 0.38955 0.00000 27 3PZ 0.35477 -0.38726 0.00000 0.00000 0.00000 11 12 13 14 15 (PIG)--O (SGG)--V (PIU)--V (PIU)--V (SGU)--V EIGENVALUES -- -0.59400 0.12461 0.15848 0.15848 0.29554 1 1 Be 1S 0.00000 -0.16594 0.00000 0.00000 0.00000 2 2S 0.00000 -0.14522 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.14787 0.00000 4 2PY 0.00000 0.00000 0.14787 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17170 6 3S 0.00000 1.29535 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.93823 0.00000 8 3PY 0.00000 0.00000 0.93823 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 1.34578 10 2 F 1S 0.00000 0.05366 0.00000 0.00000 0.05968 11 2S 0.00000 -0.02844 0.00000 0.00000 -0.02874 12 2PX 0.00000 0.00000 0.00000 -0.14769 0.00000 13 2PY 0.37405 0.00000 -0.14769 0.00000 0.00000 14 2PZ 0.00000 0.09532 0.00000 0.00000 -0.02097 15 3S 0.00000 -0.39180 0.00000 0.00000 -0.49616 16 3PX 0.00000 0.00000 0.00000 -0.23802 0.00000 17 3PY 0.44482 0.00000 -0.23802 0.00000 0.00000 18 3PZ 0.00000 0.14308 0.00000 0.00000 -0.07772 19 3 F 1S 0.00000 0.05366 0.00000 0.00000 -0.05968 20 2S 0.00000 -0.02844 0.00000 0.00000 0.02874 21 2PX 0.00000 0.00000 0.00000 -0.14769 0.00000 22 2PY -0.37405 0.00000 -0.14769 0.00000 0.00000 23 2PZ 0.00000 -0.09532 0.00000 0.00000 -0.02097 24 3S 0.00000 -0.39180 0.00000 0.00000 0.49616 25 3PX 0.00000 0.00000 0.00000 -0.23802 0.00000 26 3PY -0.44482 0.00000 -0.23802 0.00000 0.00000 27 3PZ 0.00000 -0.14308 0.00000 0.00000 -0.07772 16 17 18 19 20 (PIU)--V (PIU)--V (SGG)--V (SGU)--V (PIG)--V EIGENVALUES -- 0.44799 0.44799 0.74056 0.99704 2.22003 1 1 Be 1S 0.00000 0.00000 -0.00399 0.00000 0.00000 2 2S 0.00000 0.00000 1.90413 0.00000 0.00000 3 2PX 0.00000 1.23579 0.00000 0.00000 0.00000 4 2PY 1.23579 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 1.86120 0.00000 6 3S 0.00000 0.00000 -1.23627 0.00000 0.00000 7 3PX 0.00000 -0.82220 0.00000 0.00000 0.00000 8 3PY -0.82220 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.47524 0.00000 10 2 F 1S 0.00000 0.00000 0.02350 0.06854 0.00000 11 2S 0.00000 0.00000 -0.01585 -0.07651 0.00000 12 2PX 0.00000 -0.07768 0.00000 0.00000 0.00000 13 2PY -0.07768 0.00000 0.00000 0.00000 0.71901 14 2PZ 0.00000 0.00000 0.17964 0.25958 0.00000 15 3S 0.00000 0.00000 -0.14996 -0.59024 0.00000 16 3PX 0.00000 -0.09875 0.00000 0.00000 0.00000 17 3PY -0.09875 0.00000 0.00000 0.00000 -0.67822 18 3PZ 0.00000 0.00000 0.34444 0.52038 0.00000 19 3 F 1S 0.00000 0.00000 0.02350 -0.06854 0.00000 20 2S 0.00000 0.00000 -0.01585 0.07651 0.00000 21 2PX 0.00000 -0.07768 0.00000 0.00000 0.00000 22 2PY -0.07768 0.00000 0.00000 0.00000 -0.71901 23 2PZ 0.00000 0.00000 -0.17964 0.25958 0.00000 24 3S 0.00000 0.00000 -0.14996 0.59024 0.00000 25 3PX 0.00000 -0.09875 0.00000 0.00000 0.00000 26 3PY -0.09875 0.00000 0.00000 0.00000 0.67822 27 3PZ 0.00000 0.00000 -0.34444 0.52038 0.00000 21 22 23 24 25 (PIG)--V (PIU)--V (PIU)--V (SGG)--V (SGU)--V EIGENVALUES -- 2.22003 2.38959 2.38959 2.49725 2.65580 1 1 Be 1S 0.00000 0.00000 0.00000 0.14125 0.00000 2 2S 0.00000 0.00000 0.00000 0.76443 0.00000 3 2PX 0.00000 0.00000 -0.19482 0.00000 0.00000 4 2PY 0.00000 -0.19482 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.03960 6 3S 0.00000 0.00000 0.00000 -0.32496 0.00000 7 3PX 0.00000 0.00000 -0.16210 0.00000 0.00000 8 3PY 0.00000 -0.16210 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45582 10 2 F 1S 0.00000 0.00000 0.00000 0.02608 0.04593 11 2S 0.00000 0.00000 0.00000 -0.13023 -0.24108 12 2PX 0.71901 0.00000 -0.71980 0.00000 0.00000 13 2PY 0.00000 -0.71980 0.00000 0.00000 0.00000 14 2PZ 0.00000 0.00000 0.00000 -0.71321 -0.69149 15 3S 0.00000 0.00000 0.00000 -0.00641 -0.06913 16 3PX -0.67822 0.00000 0.76229 0.00000 0.00000 17 3PY 0.00000 0.76229 0.00000 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.87305 1.04247 19 3 F 1S 0.00000 0.00000 0.00000 0.02608 -0.04593 20 2S 0.00000 0.00000 0.00000 -0.13023 0.24108 21 2PX -0.71901 0.00000 -0.71980 0.00000 0.00000 22 2PY 0.00000 -0.71980 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.71321 -0.69149 24 3S 0.00000 0.00000 0.00000 -0.00641 0.06913 25 3PX 0.67822 0.00000 0.76229 0.00000 0.00000 26 3PY 0.00000 0.76229 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 -0.87305 1.04247 26 27 (SGG)--V (SGU)--V EIGENVALUES -- 3.69026 4.46206 1 1 Be 1S -0.04957 0.00000 2 2S -0.38934 0.00000 3 2PX 0.00000 0.00000 4 2PY 0.00000 0.00000 5 2PZ 0.00000 -1.31073 6 3S -0.18602 0.00000 7 3PX 0.00000 0.00000 8 3PY 0.00000 0.00000 9 3PZ 0.00000 -0.13554 10 2 F 1S 0.08514 0.05232 11 2S -1.07798 -1.15681 12 2PX 0.00000 0.00000 13 2PY 0.00000 0.00000 14 2PZ 0.13275 0.22328 15 3S 1.07987 1.62026 16 3PX 0.00000 0.00000 17 3PY 0.00000 0.00000 18 3PZ -0.26903 -0.67586 19 3 F 1S 0.08514 -0.05232 20 2S -1.07798 1.15681 21 2PX 0.00000 0.00000 22 2PY 0.00000 0.00000 23 2PZ -0.13275 0.22328 24 3S 1.07987 -1.62026 25 3PX 0.00000 0.00000 26 3PY 0.00000 0.00000 27 3PZ 0.26903 -0.67586 DENSITY MATRIX. 1 2 3 4 5 1 1 Be 1S 2.02211 2 2S 0.10708 0.09419 3 2PX 0.00000 0.00000 0.04509 4 2PY 0.00000 0.00000 0.00000 0.04509 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16102 6 3S -0.07001 0.00482 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.03214 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03214 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05535 10 2 F 1S 0.02020 0.00784 0.00000 0.00000 0.01717 11 2S -0.01973 -0.00257 0.00000 0.00000 0.00657 12 2PX 0.00000 0.00000 0.10662 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.10662 0.00000 14 2PZ 0.10044 -0.14020 0.00000 0.00000 -0.19943 15 3S -0.06345 -0.01836 0.00000 0.00000 -0.01327 16 3PX 0.00000 0.00000 0.11698 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.11698 0.00000 18 3PZ 0.12029 -0.15579 0.00000 0.00000 -0.20172 19 3 F 1S 0.02020 0.00784 0.00000 0.00000 -0.01717 20 2S -0.01973 -0.00257 0.00000 0.00000 -0.00657 21 2PX 0.00000 0.00000 0.10662 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.10662 0.00000 23 2PZ -0.10044 0.14020 0.00000 0.00000 -0.19943 24 3S -0.06345 -0.01836 0.00000 0.00000 0.01327 25 3PX 0.00000 0.00000 0.11698 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.11698 0.00000 27 3PZ -0.12029 0.15579 0.00000 0.00000 -0.20172 6 7 8 9 10 6 3S 0.00469 7 3PX 0.00000 0.02291 8 3PY 0.00000 0.00000 0.02291 9 3PZ 0.00000 0.00000 0.00000 0.02134 10 2 F 1S -0.00429 0.00000 0.00000 -0.00324 2.05778 11 2S 0.01021 0.00000 0.00000 0.01036 0.06663 12 2PX 0.00000 0.07601 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.07601 0.00000 0.00000 14 2PZ -0.01595 0.00000 0.00000 0.07186 -0.02487 15 3S 0.03122 0.00000 0.00000 0.04079 -0.48010 16 3PX 0.00000 0.08339 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.08339 0.00000 0.00000 18 3PZ -0.01878 0.00000 0.00000 0.07207 0.00270 19 3 F 1S -0.00429 0.00000 0.00000 0.00324 -0.00029 20 2S 0.01021 0.00000 0.00000 -0.01036 -0.00412 21 2PX 0.00000 0.07601 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.07601 0.00000 0.00000 23 2PZ 0.01595 0.00000 0.00000 0.07186 -0.00017 24 3S 0.03122 0.00000 0.00000 -0.04079 0.00789 25 3PX 0.00000 0.08339 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.08339 0.00000 0.00000 27 3PZ 0.01878 0.00000 0.00000 0.07207 0.00724 11 12 13 14 15 11 2S 0.13768 12 2PX 0.00000 0.53195 13 2PY 0.00000 0.00000 0.53195 14 2PZ 0.02199 0.00000 0.00000 0.49762 15 3S 0.38690 0.00000 0.00000 0.12057 1.31276 16 3PX 0.00000 0.60939 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.60939 0.00000 0.00000 18 3PZ 0.01615 0.00000 0.00000 0.52751 0.09604 19 3 F 1S -0.00412 0.00000 0.00000 0.00017 0.00789 20 2S -0.00112 0.00000 0.00000 0.00202 0.00447 21 2PX 0.00000 -0.02769 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.02769 0.00000 0.00000 23 2PZ -0.00202 0.00000 0.00000 0.00588 0.01305 24 3S 0.00447 0.00000 0.00000 -0.01305 0.01954 25 3PX 0.00000 -0.05614 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 -0.05614 0.00000 0.00000 27 3PZ -0.00197 0.00000 0.00000 -0.01982 0.00958 16 17 18 19 20 16 3PX 0.69923 17 3PY 0.00000 0.69923 18 3PZ 0.00000 0.00000 0.56151 19 3 F 1S 0.00000 0.00000 -0.00724 2.05778 20 2S 0.00000 0.00000 0.00197 0.06663 0.13768 21 2PX -0.05614 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 -0.05614 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 -0.01982 0.02487 -0.02199 24 3S 0.00000 0.00000 -0.00958 -0.48010 0.38690 25 3PX -0.09223 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.09223 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 -0.04861 -0.00270 -0.01615 21 22 23 24 25 21 2PX 0.53195 22 2PY 0.00000 0.53195 23 2PZ 0.00000 0.00000 0.49762 24 3S 0.00000 0.00000 -0.12057 1.31276 25 3PX 0.60939 0.00000 0.00000 0.00000 0.69923 26 3PY 0.00000 0.60939 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.52751 -0.09604 0.00000 26 27 26 3PY 0.69923 27 3PZ 0.00000 0.56151 Full Mulliken population analysis: 1 2 3 4 5 1 1 Be 1S 2.02211 2 2S 0.01501 0.09419 3 2PX 0.00000 0.00000 0.04509 4 2PY 0.00000 0.00000 0.00000 0.04509 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.16102 6 3S -0.01240 0.00385 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.01892 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.01892 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03258 10 2 F 1S 0.00000 0.00019 0.00000 0.00000 0.00081 11 2S -0.00001 -0.00034 0.00000 0.00000 0.00154 12 2PX 0.00000 0.00000 0.00546 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00000 0.00546 0.00000 14 2PZ -0.00016 0.01263 0.00000 0.00000 0.02402 15 3S -0.00229 -0.00595 0.00000 0.00000 -0.00625 16 3PX 0.00000 0.00000 0.03050 0.00000 0.00000 17 3PY 0.00000 0.00000 0.00000 0.03050 0.00000 18 3PZ -0.01316 0.05853 0.00000 0.00000 0.07736 19 3 F 1S 0.00000 0.00019 0.00000 0.00000 0.00081 20 2S -0.00001 -0.00034 0.00000 0.00000 0.00154 21 2PX 0.00000 0.00000 0.00546 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00546 0.00000 23 2PZ -0.00016 0.01263 0.00000 0.00000 0.02402 24 3S -0.00229 -0.00595 0.00000 0.00000 -0.00625 25 3PX 0.00000 0.00000 0.03050 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.03050 0.00000 27 3PZ -0.01316 0.05853 0.00000 0.00000 0.07736 6 7 8 9 10 6 3S 0.00469 7 3PX 0.00000 0.02291 8 3PY 0.00000 0.00000 0.02291 9 3PZ 0.00000 0.00000 0.00000 0.02134 10 2 F 1S -0.00012 0.00000 0.00000 -0.00013 2.05778 11 2S 0.00152 0.00000 0.00000 0.00215 0.01431 12 2PX 0.00000 0.00343 0.00000 0.00000 0.00000 13 2PY 0.00000 0.00000 0.00343 0.00000 0.00000 14 2PZ 0.00052 0.00000 0.00000 -0.00004 0.00000 15 3S 0.01140 0.00000 0.00000 0.01858 -0.08814 16 3PX 0.00000 0.02101 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.02101 0.00000 0.00000 18 3PZ 0.00343 0.00000 0.00000 0.00175 0.00000 19 3 F 1S -0.00012 0.00000 0.00000 -0.00013 0.00000 20 2S 0.00152 0.00000 0.00000 0.00215 0.00000 21 2PX 0.00000 0.00343 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00343 0.00000 0.00000 23 2PZ 0.00052 0.00000 0.00000 -0.00004 0.00000 24 3S 0.01140 0.00000 0.00000 0.01858 0.00000 25 3PX 0.00000 0.02101 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.02101 0.00000 0.00000 27 3PZ 0.00343 0.00000 0.00000 0.00175 0.00000 11 12 13 14 15 11 2S 0.13768 12 2PX 0.00000 0.53195 13 2PY 0.00000 0.00000 0.53195 14 2PZ 0.00000 0.00000 0.00000 0.49762 15 3S 0.28329 0.00000 0.00000 0.00000 1.31276 16 3PX 0.00000 0.29761 0.00000 0.00000 0.00000 17 3PY 0.00000 0.00000 0.29761 0.00000 0.00000 18 3PZ 0.00000 0.00000 0.00000 0.25762 0.00000 19 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00000 0.00000 0.00003 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00005 16 17 18 19 20 16 3PX 0.69923 17 3PY 0.00000 0.69923 18 3PZ 0.00000 0.00000 0.56151 19 3 F 1S 0.00000 0.00000 0.00000 2.05778 20 2S 0.00000 0.00000 0.00000 0.01431 0.13768 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.00005 -0.08814 0.28329 25 3PX -0.00013 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00013 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00085 0.00000 0.00000 21 22 23 24 25 21 2PX 0.53195 22 2PY 0.00000 0.53195 23 2PZ 0.00000 0.00000 0.49762 24 3S 0.00000 0.00000 0.00000 1.31276 25 3PX 0.29761 0.00000 0.00000 0.00000 0.69923 26 3PY 0.00000 0.29761 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.25762 0.00000 0.00000 26 27 26 3PY 0.69923 27 3PZ 0.00000 0.56151 Gross orbital populations: 1 1 1 Be 1S 1.99348 2 2S 0.24317 3 2PX 0.13594 4 2PY 0.13594 5 2PZ 0.32342 6 3S 0.02963 7 3PX 0.09071 8 3PY 0.09071 9 3PZ 0.03337 10 2 F 1S 1.98470 11 2S 0.44013 12 2PX 0.83845 13 2PY 0.83845 14 2PZ 0.79223 15 3S 1.52346 16 3PX 1.04822 17 3PY 1.04822 18 3PZ 0.94795 19 3 F 1S 1.98470 20 2S 0.44013 21 2PX 0.83845 22 2PY 0.83845 23 2PZ 0.79223 24 3S 1.52346 25 3PX 1.04822 26 3PY 1.04822 27 3PZ 0.94795 Condensed to atoms (all electrons): 1 2 3 1 Be 2.462802 0.306786 0.306786 2 F 0.306786 9.154308 0.000719 3 F 0.306786 0.000719 9.154308 Mulliken atomic charges: 1 1 Be 0.923626 2 F -0.461813 3 F -0.461813 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Be 0.923626 2 F -0.461813 3 F -0.461813 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 156.3768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.0178 YY= -12.0178 ZZ= -22.2546 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4122 YY= 3.4122 ZZ= -6.8245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.1691 YYYY= -8.1691 ZZZZ= -136.7076 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7230 XXZZ= -21.5427 YYZZ= -21.5427 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.321933947010D+01 E-N=-5.956634819059D+02 KE= 2.117507989475D+02 Symmetry AG KE= 1.009784617544D+02 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 6.219319092131D+00 Symmetry B3G KE= 6.219319092131D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 8.728360025935D+01 Symmetry B2U KE= 5.525049374759D+00 Symmetry B3U KE= 5.525049374759D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (SGU)--O -26.12945 36.89985 2 (SGG)--O -26.12816 36.90140 3 (SGG)--O -4.70363 6.69133 4 (SGU)--O -1.53981 3.81474 5 (SGG)--O -1.53312 3.88230 6 (SGU)--O -0.66620 2.92721 7 (SGG)--O -0.65304 3.01420 8 (PIU)--O -0.63092 2.76252 9 (PIU)--O -0.63092 2.76252 10 (PIG)--O -0.59400 3.10966 11 (PIG)--O -0.59400 3.10966 12 (SGG)--V 0.12461 0.88960 13 (PIU)--V 0.15848 0.73419 14 (PIU)--V 0.15848 0.73419 15 (SGU)--V 0.29554 0.72524 16 (PIU)--V 0.44799 1.18164 17 (PIU)--V 0.44799 1.18164 18 (SGG)--V 0.74056 1.84029 19 (SGU)--V 0.99704 3.43296 20 (PIG)--V 2.22003 6.57269 21 (PIG)--V 2.22003 6.57269 22 (PIU)--V 2.38959 6.60246 23 (PIU)--V 2.38959 6.60246 24 (SGG)--V 2.49725 6.73384 25 (SGU)--V 2.65580 6.79633 26 (SGG)--V 3.69026 8.59600 27 (SGU)--V 4.46206 8.83381 Total kinetic energy from orbitals= 2.117507989475D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 4 0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 0.000031788 3 9 0.000000000 0.000000000 -0.000031788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031788 RMS 0.000014985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031788 RMS 0.000022477 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 A1 A2 R1 0.49572 R2 0.00000 0.49572 A1 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.25000 Eigenvalues --- 0.25000 0.25000 0.49572 0.49572 RFO step: Lambda= 0.00000000D+00. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60300 0.00003 0.00000 0.00006 0.00006 2.60307 R2 2.60300 0.00003 0.00000 0.00006 0.00006 2.60307 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000064 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-2.038388D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3774 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3774 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Final structure in terms of initial Z-matrix: Be F,1,B1 F,1,B2,2,A1 Variables: B1=1.377449 B2=1.377449 A1=180. 1|1|UNPC-UNK|FOpt|RHF|3-21G|Be1F2|PCUSER|16-Nov-2016|0||# OPT HF/3-21G GEOM=CONNECTIVITY POP=FULL||bef2-5||0,1|Be,0.,0.,0.|F,0.,0.,1.377449| F,0.,0.,-1.377449||Version=x86-Win32-G03RevB.05|State=1-SGG|HF=-212.54 02539|RMSD=3.008e-009|RMSF=1.498e-005|Dipole=0.,0.,0.|PG=D*H [O(Be1),C *(F1.F1)]||@ THE DEATH-KNELL OF THE ATOM SO THE ATOMS IN TURN, WE NOW CLEARLY DISCERN, FLY TO BITS WITH THE UTMOST FACILITY; THEY WEND ON THEIR WAY, AND, IN SPLITTING, DISPLAY AN ABSOLUTE LACK OF STABILITY. SIR WM. RAMSAY, 1905 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Wed Nov 16 13:09:39 2016.