Entering Link 1 = C:\G03W\l1.exe PID= 1244. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.01, 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., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevC.01 3-Apr-2004 13-Feb-2012 ****************************************** %chk=anti3.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- anti3 ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 C 4 B5 1 A4 2 D3 0 H 6 B6 4 A5 1 D4 0 H 6 B7 4 A6 1 D5 0 C 6 B8 4 A7 1 D6 0 H 9 B9 6 A8 4 D7 0 H 9 B10 6 A9 4 D8 0 C 9 B11 6 A10 4 D9 0 H 12 B12 9 A11 6 D10 0 C 12 B13 9 A12 6 D11 0 H 14 B14 12 A13 9 D12 0 H 14 B15 12 A14 9 D13 0 Variables: B1 1.07251 B2 1.07341 B3 1.31648 B4 1.07679 B5 1.51408 B6 1.08666 B7 1.08666 B8 1.53479 B9 1.08666 B10 1.08666 B11 1.51408 B12 1.07679 B13 1.31648 B14 1.07251 B15 1.07341 A1 115.95577 A2 122.90752 A3 118.7678 A4 127.10652 A5 108.29979 A6 108.29979 A7 114.78823 A8 109.24632 A9 109.24632 A10 114.78823 A11 114.12568 A12 127.10652 A13 122.90752 A14 121.13671 D1 180. D2 180. D3 0. D4 122.35426 D5 -122.35426 D6 0. D7 -58.15867 D8 58.15867 D9 180. D10 180. D11 0. D12 0. D13 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 estimate D2E/DX2 ! ! R2 R(1,3) 1.0734 estimate D2E/DX2 ! ! R3 R(1,4) 1.3165 estimate D2E/DX2 ! ! R4 R(4,5) 1.0768 estimate D2E/DX2 ! ! R5 R(4,6) 1.5141 estimate D2E/DX2 ! ! R6 R(6,7) 1.0867 estimate D2E/DX2 ! ! R7 R(6,8) 1.0867 estimate D2E/DX2 ! ! R8 R(6,9) 1.5348 estimate D2E/DX2 ! ! R9 R(9,10) 1.0867 estimate D2E/DX2 ! ! R10 R(9,11) 1.0867 estimate D2E/DX2 ! ! R11 R(9,12) 1.5141 estimate D2E/DX2 ! ! R12 R(12,13) 1.0768 estimate D2E/DX2 ! ! R13 R(12,14) 1.3165 estimate D2E/DX2 ! ! R14 R(14,15) 1.0725 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.9558 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.9075 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.1367 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.7678 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.1065 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.1257 estimate D2E/DX2 ! ! A7 A(4,6,7) 108.2998 estimate D2E/DX2 ! ! A8 A(4,6,8) 108.2998 estimate D2E/DX2 ! ! A9 A(4,6,9) 114.7882 estimate D2E/DX2 ! ! A10 A(7,6,8) 106.6494 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.2463 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.2463 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.2463 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.2463 estimate D2E/DX2 ! ! A15 A(6,9,12) 114.7882 estimate D2E/DX2 ! ! A16 A(10,9,11) 106.6494 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.2998 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.2998 estimate D2E/DX2 ! ! A19 A(9,12,13) 114.1257 estimate D2E/DX2 ! ! A20 A(9,12,14) 127.1065 estimate D2E/DX2 ! ! A21 A(13,12,14) 118.7678 estimate D2E/DX2 ! ! A22 A(12,14,15) 122.9075 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.1367 estimate D2E/DX2 ! ! A24 A(15,14,16) 115.9558 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 122.3543 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -122.3543 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -57.6457 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 57.6457 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 180.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -58.1587 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 58.1587 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -63.6827 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 58.1587 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 63.6827 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 180.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -58.1587 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 180.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 57.6457 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -122.3543 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -57.6457 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 122.3543 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.072514 3 1 0 0.965133 0.000000 -0.469805 4 6 0 -1.105249 0.000000 -0.715223 5 1 0 -1.027516 0.000000 -1.789207 6 6 0 -2.528147 0.000000 -0.197726 7 1 0 -3.037505 0.871535 -0.599975 8 1 0 -3.037505 -0.871535 -0.599975 9 6 0 -2.656636 0.000000 1.331681 10 1 0 -2.147277 -0.871535 1.733930 11 1 0 -2.147277 0.871535 1.733930 12 6 0 -4.079533 0.000000 1.849179 13 1 0 -4.157266 0.000000 2.923162 14 6 0 -5.184782 0.000000 1.133956 15 1 0 -5.184782 0.000000 0.061441 16 1 0 -6.149915 0.000000 1.603761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.073405 1.819404 0.000000 4 C 1.316480 2.101804 2.084877 0.000000 5 H 2.063262 3.040598 2.389869 1.076793 0.000000 6 C 2.535867 2.829317 3.503860 1.514081 2.187396 7 H 3.216517 3.575364 4.098491 2.122845 2.492770 8 H 3.216517 3.575364 4.098491 2.122845 2.492770 9 C 2.971714 2.669247 4.045066 2.568388 3.520507 10 H 2.894285 2.409947 3.911920 2.800669 3.798148 11 H 2.894285 2.409947 3.911920 2.800669 3.798148 12 C 4.479068 4.152806 5.552148 3.927152 4.748964 13 H 5.082100 4.550578 6.144200 4.748964 5.657009 14 C 5.307337 5.185146 6.355589 4.479068 5.082100 15 H 5.185146 5.282446 6.172818 4.152806 4.550578 16 H 6.355589 6.172818 7.411045 5.552148 6.144200 6 7 8 9 10 6 C 0.000000 7 H 1.086657 0.000000 8 H 1.086657 1.743071 0.000000 9 C 1.534795 2.153121 2.153121 0.000000 10 H 2.153121 3.045966 2.497922 1.086657 0.000000 11 H 2.153121 2.497922 3.045966 1.086657 1.743071 12 C 2.568388 2.800669 2.800669 1.514081 2.122845 13 H 3.520507 3.798148 3.798148 2.187396 2.492770 14 C 2.971714 2.894285 2.894285 2.535867 3.216517 15 H 2.669247 2.409947 2.409947 2.829317 3.575364 16 H 4.045066 3.911920 3.911920 3.503860 4.098491 11 12 13 14 15 11 H 0.000000 12 C 2.122845 0.000000 13 H 2.492770 1.076793 0.000000 14 C 3.216517 1.316480 2.063262 0.000000 15 H 3.575364 2.101804 3.040598 1.072514 0.000000 16 H 4.098491 2.084877 2.389869 1.073405 1.819404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C6H6),X(H4)] Deg. of freedom 14 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.353221 2.630055 0.000000 2 1 0 1.361144 2.263481 0.000000 3 1 0 0.241582 3.697639 0.000000 4 6 0 -0.696692 1.835825 0.000000 5 1 0 -1.679428 2.275952 0.000000 6 6 0 -0.696692 0.321743 0.000000 7 1 0 -1.248810 -0.019455 0.871535 8 1 0 -1.248810 -0.019455 -0.871535 9 6 0 0.696692 -0.321743 0.000000 10 1 0 1.248810 0.019455 -0.871535 11 1 0 1.248810 0.019455 0.871535 12 6 0 0.696692 -1.835825 0.000000 13 1 0 1.679428 -2.275952 0.000000 14 6 0 -0.353221 -2.630055 0.000000 15 1 0 -1.361144 -2.263481 0.000000 16 1 0 -0.241582 -3.697639 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3617738 1.6763732 1.4871605 Standard basis: 3-21G (6D, 7F) There are 29 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of BG symmetry. There are 8 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1861366500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 7 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 29 8 8 29 NBsUse= 74 1.00D-06 NBFU= 29 8 8 29 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. 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= 4495732. SCF Done: E(RHF) = -231.689070583 A.U. after 11 cycles Convg = 0.5119D-08 -V/T = 2.0018 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BG) (AU) Virtual (AU) (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16871 -11.16847 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05054 -0.97105 -0.88855 Alpha occ. eigenvalues -- -0.76701 -0.72465 -0.66169 -0.62849 -0.62771 Alpha occ. eigenvalues -- -0.57908 -0.57494 -0.51283 -0.49861 -0.48704 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27680 0.28661 0.30994 Alpha virt. eigenvalues -- 0.32067 0.33542 0.34758 0.36337 0.38520 Alpha virt. eigenvalues -- 0.38790 0.40720 0.40768 0.52213 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63459 0.89155 0.89315 0.92641 Alpha virt. eigenvalues -- 0.95010 0.98937 0.99536 1.06347 1.08507 Alpha virt. eigenvalues -- 1.08909 1.09256 1.11361 1.12396 1.12935 Alpha virt. eigenvalues -- 1.19941 1.26706 1.27504 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35928 1.39654 1.39911 1.43174 1.46091 Alpha virt. eigenvalues -- 1.48565 1.51038 1.51822 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02912 2.21536 Alpha virt. eigenvalues -- 2.71072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208936 0.399107 0.397392 0.547294 -0.044726 -0.070129 2 H 0.399107 0.465846 -0.022282 -0.051211 0.002247 -0.002792 3 H 0.397392 -0.022282 0.465040 -0.051215 -0.002738 0.002532 4 C 0.547294 -0.051211 -0.051215 5.232625 0.404358 0.277224 5 H -0.044726 0.002247 -0.002738 0.404358 0.462459 -0.042500 6 C -0.070129 -0.002792 0.002532 0.277224 -0.042500 5.432996 7 H 0.000961 0.000052 -0.000051 -0.048070 -0.000713 0.384238 8 H 0.000961 0.000052 -0.000051 -0.048070 -0.000713 0.384238 9 C -0.005775 0.000771 0.000057 -0.068922 0.002376 0.253861 10 H 0.000898 0.000415 -0.000017 -0.000251 -0.000004 -0.043976 11 H 0.000898 0.000415 -0.000017 -0.000251 -0.000004 -0.043976 12 C 0.000026 0.000024 0.000000 0.003221 -0.000038 -0.068922 13 H 0.000003 0.000004 0.000000 -0.000038 0.000000 0.002376 14 C -0.000006 -0.000001 0.000000 0.000026 0.000003 -0.005775 15 H -0.000001 0.000000 0.000000 0.000024 0.000004 0.000771 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C 0.000961 0.000961 -0.005775 0.000898 0.000898 0.000026 2 H 0.000052 0.000052 0.000771 0.000415 0.000415 0.000024 3 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 4 C -0.048070 -0.048070 -0.068922 -0.000251 -0.000251 0.003221 5 H -0.000713 -0.000713 0.002376 -0.000004 -0.000004 -0.000038 6 C 0.384238 0.384238 0.253861 -0.043976 -0.043976 -0.068922 7 H 0.508638 -0.029600 -0.043976 0.003388 -0.002969 -0.000251 8 H -0.029600 0.508638 -0.043976 -0.002969 0.003388 -0.000251 9 C -0.043976 -0.043976 5.432996 0.384238 0.384238 0.277224 10 H 0.003388 -0.002969 0.384238 0.508638 -0.029600 -0.048070 11 H -0.002969 0.003388 0.384238 -0.029600 0.508638 -0.048070 12 C -0.000251 -0.000251 0.277224 -0.048070 -0.048070 5.232625 13 H -0.000004 -0.000004 -0.042500 -0.000713 -0.000713 0.404358 14 C 0.000898 0.000898 -0.070129 0.000961 0.000961 0.547294 15 H 0.000415 0.000415 -0.002792 0.000052 0.000052 -0.051211 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051215 13 14 15 16 1 C 0.000003 -0.000006 -0.000001 0.000000 2 H 0.000004 -0.000001 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000038 0.000026 0.000024 0.000000 5 H 0.000000 0.000003 0.000004 0.000000 6 C 0.002376 -0.005775 0.000771 0.000057 7 H -0.000004 0.000898 0.000415 -0.000017 8 H -0.000004 0.000898 0.000415 -0.000017 9 C -0.042500 -0.070129 -0.002792 0.002532 10 H -0.000713 0.000961 0.000052 -0.000051 11 H -0.000713 0.000961 0.000052 -0.000051 12 C 0.404358 0.547294 -0.051211 -0.051215 13 H 0.462459 -0.044726 0.002247 -0.002738 14 C -0.044726 5.208936 0.399107 0.397392 15 H 0.002247 0.399107 0.465846 -0.022282 16 H -0.002738 0.397392 -0.022282 0.465040 Mulliken atomic charges: 1 1 C -0.435839 2 H 0.207353 3 H 0.211349 4 C -0.196746 5 H 0.219989 6 C -0.460224 7 H 0.227059 8 H 0.227059 9 C -0.460224 10 H 0.227059 11 H 0.227059 12 C -0.196746 13 H 0.219989 14 C -0.435839 15 H 0.207353 16 H 0.211349 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.017138 2 H 0.000000 3 H 0.000000 4 C 0.023243 5 H 0.000000 6 C -0.006106 7 H 0.000000 8 H 0.000000 9 C -0.006106 10 H 0.000000 11 H 0.000000 12 C 0.023243 13 H 0.000000 14 C -0.017138 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 817.1255 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= -35.9060 YY= -38.3412 ZZ= -42.4126 XY= -0.2806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9806 YY= 0.5454 ZZ= -3.5260 XY= -0.2806 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= -165.1687 YYYY= -837.0375 ZZZZ= -56.6962 XXXY= 12.0993 XXXZ= 0.0000 YYYX= 15.1099 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -168.6017 XXZZ= -37.9941 YYZZ= -184.3362 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.4589 N-N= 2.171861366500D+02 E-N=-9.725186149466D+02 KE= 2.312760091483D+02 Symmetry AG KE= 1.131455531280D+02 Symmetry BG KE= 4.001983070748D+00 Symmetry AU KE= 3.814941798157D+00 Symmetry BU KE= 1.103135311514D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017533 0.000000000 0.000011004 2 1 0.000000932 0.000000000 -0.000001258 3 1 0.000000119 0.000000000 0.000000853 4 6 -0.000023713 0.000000000 -0.000018089 5 1 0.000000359 0.000000000 0.000005212 6 6 0.000002978 0.000000000 0.000016160 7 1 0.000004463 0.000087053 0.000003729 8 1 0.000004463 -0.000087053 0.000003729 9 6 -0.000002978 0.000000000 -0.000016160 10 1 -0.000004463 -0.000087053 -0.000003729 11 1 -0.000004463 0.000087053 -0.000003729 12 6 0.000023713 0.000000000 0.000018089 13 1 -0.000000359 0.000000000 -0.000005212 14 6 -0.000017533 0.000000000 -0.000011004 15 1 -0.000000932 0.000000000 0.000001258 16 1 -0.000000119 0.000000000 -0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087053 RMS 0.000026491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066347 RMS 0.000020340 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00306 0.00580 0.00580 0.01676 0.01676 Eigenvalues --- 0.03194 0.03194 0.03194 0.03194 0.03839 Eigenvalues --- 0.03839 0.05319 0.05319 0.09707 0.09707 Eigenvalues --- 0.13057 0.13057 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21988 0.21988 Eigenvalues --- 0.22000 0.22000 0.28985 0.30944 0.30944 Eigenvalues --- 0.35202 0.35202 0.35202 0.35202 0.36385 Eigenvalues --- 0.36385 0.36803 0.36803 0.36914 0.36914 Eigenvalues --- 0.62817 0.628171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87382026D-07. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015133 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R2 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R3 2.48779 0.00002 0.00000 0.00003 0.00003 2.48782 R4 2.03484 -0.00001 0.00000 -0.00001 -0.00001 2.03483 R5 2.86120 0.00000 0.00000 -0.00001 -0.00001 2.86119 R6 2.05348 0.00007 0.00000 0.00019 0.00019 2.05367 R7 2.05348 0.00007 0.00000 0.00019 0.00019 2.05367 R8 2.90034 -0.00002 0.00000 -0.00007 -0.00007 2.90027 R9 2.05348 0.00007 0.00000 0.00019 0.00019 2.05367 R10 2.05348 0.00007 0.00000 0.00019 0.00019 2.05367 R11 2.86120 0.00000 0.00000 -0.00001 -0.00001 2.86119 R12 2.03484 -0.00001 0.00000 -0.00001 -0.00001 2.03483 R13 2.48779 0.00002 0.00000 0.00003 0.00003 2.48782 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02380 A2 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A3 2.11423 0.00000 0.00000 0.00000 0.00000 2.11424 A4 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A5 2.21843 0.00000 0.00000 0.00001 0.00001 2.21843 A6 1.99187 0.00000 0.00000 0.00000 0.00000 1.99187 A7 1.89019 -0.00001 0.00000 -0.00012 -0.00012 1.89006 A8 1.89019 -0.00001 0.00000 -0.00012 -0.00012 1.89006 A9 2.00343 0.00002 0.00000 -0.00003 -0.00003 2.00341 A10 1.86138 0.00004 0.00000 0.00058 0.00058 1.86196 A11 1.90671 -0.00002 0.00000 -0.00013 -0.00013 1.90658 A12 1.90671 -0.00002 0.00000 -0.00013 -0.00013 1.90658 A13 1.90671 -0.00002 0.00000 -0.00013 -0.00013 1.90658 A14 1.90671 -0.00002 0.00000 -0.00013 -0.00013 1.90658 A15 2.00343 0.00002 0.00000 -0.00003 -0.00003 2.00341 A16 1.86138 0.00004 0.00000 0.00058 0.00058 1.86196 A17 1.89019 -0.00001 0.00000 -0.00012 -0.00012 1.89006 A18 1.89019 -0.00001 0.00000 -0.00012 -0.00012 1.89006 A19 1.99187 0.00000 0.00000 0.00000 0.00000 1.99187 A20 2.21843 0.00000 0.00000 0.00001 0.00001 2.21843 A21 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A22 2.14514 0.00000 0.00000 0.00000 0.00000 2.14515 A23 2.11423 0.00000 0.00000 0.00000 0.00000 2.11424 A24 2.02381 0.00000 0.00000 -0.00001 -0.00001 2.02380 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 2.13548 -0.00002 0.00000 -0.00028 -0.00028 2.13521 D6 -2.13548 0.00002 0.00000 0.00028 0.00028 -2.13521 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.00611 -0.00002 0.00000 -0.00028 -0.00028 -1.00638 D9 1.00611 0.00002 0.00000 0.00028 0.00028 1.00638 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -1.01506 -0.00001 0.00000 -0.00028 -0.00028 -1.01534 D12 1.01506 0.00001 0.00000 0.00028 0.00028 1.01534 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -1.11147 0.00003 0.00000 0.00055 0.00055 -1.11092 D16 1.01506 0.00001 0.00000 0.00028 0.00028 1.01534 D17 1.11147 -0.00003 0.00000 -0.00055 -0.00055 1.11092 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -1.01506 -0.00001 0.00000 -0.00028 -0.00028 -1.01534 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 1.00611 0.00002 0.00000 0.00028 0.00028 1.00638 D23 -2.13548 0.00002 0.00000 0.00028 0.00028 -2.13521 D24 -1.00611 -0.00002 0.00000 -0.00028 -0.00028 -1.00638 D25 2.13548 -0.00002 0.00000 -0.00028 -0.00028 2.13521 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-9.368677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0725 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5141 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0001 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0001 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0001 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.9558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.9075 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.1367 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.7678 -DE/DX = 0.0 ! ! A5 A(1,4,6) 127.1065 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.1257 -DE/DX = 0.0 ! ! A7 A(4,6,7) 108.2998 -DE/DX = 0.0 ! ! A8 A(4,6,8) 108.2998 -DE/DX = 0.0 ! ! A9 A(4,6,9) 114.7882 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6494 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.2463 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2463 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2463 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.2463 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7882 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6494 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2998 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2998 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1257 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1065 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7678 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9075 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1367 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9558 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 122.3543 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -122.3543 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -57.6457 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 57.6457 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 180.0 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -58.1587 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 58.1587 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 180.0 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6827 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1587 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6827 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 180.0 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.1587 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 180.0 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 0.0 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6457 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3543 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6457 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3543 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 180.0 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 C,4,B5,1,A4,2,D3,0 H,6,B6,4,A5,1,D4,0 H,6,B7,4,A6,1,D5,0 C,6,B8,4,A7,1,D6,0 H,9,B9,6,A8,4,D7,0 H,9,B10,6,A9,4,D8,0 C,9,B11,6,A10,4,D9,0 H,12,B12,9,A11,6,D10,0 C,12,B13,9,A12,6,D11,0 H,14,B14,12,A13,9,D12,0 H,14,B15,12,A14,9,D13,0 Variables: B1=1.07251431 B2=1.07340538 B3=1.31647994 B4=1.07679273 B5=1.51408121 B6=1.08665724 B7=1.08665724 B8=1.53479453 B9=1.08665724 B10=1.08665724 B11=1.51408121 B12=1.07679273 B13=1.31647994 B14=1.07251431 B15=1.07340538 A1=115.95576972 A2=122.90751735 A3=118.76779979 A4=127.10651777 A5=108.29978529 A6=108.29978529 A7=114.7882346 A8=109.24631752 A9=109.24631752 A10=114.7882346 A11=114.12568244 A12=127.10651777 A13=122.90751735 A14=121.13671293 D1=180. D2=180. D3=0. D4=122.35426136 D5=-122.35426136 D6=0. D7=-58.15867093 D8=58.15867093 D9=180. D10=180. D11=0. D12=0. D13=180. 1|1|UNPC-UNK|FOpt|RHF|3-21G|C6H10|PCUSER|13-Feb-2012|0||# OPT HF/3-21G GEOM=CONNECTIVITY||anti3||0,1|C,0.,0.,0.|H,0.,1.07251431,0.|H,0.32987 28678,-0.4698050393,0.9070094961|C,-0.3777629557,-0.7152232849,-1.0386 867836|H,-0.3511947911,-1.7892066423,-0.9656356782|C,-0.8640951016,-0. 1977255486,-2.3758924699|H,-0.2191404036,-0.5999745333,-3.1524574375|H ,-1.857236945,-0.5999745333,-2.5566934392|C,-0.9080113099,1.3316811522 ,-2.4966432858|H,-1.552966008,1.7339301369,-1.7200783181|H,0.085130533 5,1.7339301369,-2.3158423164|C,-1.3943434558,1.8491788885,-3.833848972 |H,-1.4209116205,2.9231622459,-3.9069000774|C,-1.7721064115,1.13395560 37,-4.8725357556|H,-1.7721064115,0.0614412937,-4.8725357556|H,-2.10197 92794,1.6037606429,-5.7795452517||Version=IA32W-G03RevC.01|State=1-AG| HF=-231.6890706|RMSD=5.119e-009|RMSF=2.649e-005|Dipole=0.,0.,0.|PG=C02 H [SGH(C6H6),X(H4)]||@ KEEP CLOSE TO NATURES HEART, YOURSELF; AND BREAK CLEAR AWAY, ONCE IN A WHILE, AND CLIMB A MOUNTAIN OR SPEND A WEEK IN THE WOODS. WASH YOUR SPIRIT CLEAN... -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 13 20:03:50 2012.