Entering Link 1 = C:\G03W\l1.exe PID= 1428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 E.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, V. Bakken, 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-G03RevE.01 11-Sep-2007 15-Feb-2011 ****************************************** %chk=D:/module 3/Day 3 - diels alder cycloadditions/part iii/cyclohexadiene.chk %mem=500MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=50,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=3,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/14=-1,18=50/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=9,12=1,16=1,25=1,30=1/1; 4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/14=-1,18=50/3(-4); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; -------------- cyclohexadiene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 1 B6 6 A5 5 D4 0 H 2 B7 1 A6 6 D5 0 H 3 B8 2 A7 1 D6 0 H 4 B9 3 A8 2 D7 0 H 5 B10 4 A9 3 D8 0 H 6 B11 1 A10 2 D9 0 H 1 B12 6 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 Variables: B1 1.54108 B2 1.53827 B3 1.35557 B4 1.54172 B5 1.53827 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.07 B12 1.07 B13 1.07 A1 110.53846 A2 119.28859 A3 119.88342 A4 110.53846 A5 110.26561 A6 109.72199 A7 120.35527 A8 120.04359 A9 120.06878 A10 120.35527 A11 108.06141 A12 108.61168 D1 37.3331 D2 -4.95418 D3 -51.54131 D4 157.44147 D5 67.53789 D6 -144.08339 D7 174.29946 D8 167.91381 D9 -144.08339 D10 -82.74732 D11 -172.63663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5411 estimate D2E/DX2 ! ! R2 R(1,6) 1.5383 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.5383 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,14) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3556 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.5417 estimate D2E/DX2 ! ! R11 R(4,10) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3556 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 110.5385 estimate D2E/DX2 ! ! A2 A(2,1,7) 108.6117 estimate D2E/DX2 ! ! A3 A(2,1,13) 109.722 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.2656 estimate D2E/DX2 ! ! A5 A(6,1,13) 108.0614 estimate D2E/DX2 ! ! A6 A(7,1,13) 109.6334 estimate D2E/DX2 ! ! A7 A(1,2,3) 110.5385 estimate D2E/DX2 ! ! A8 A(1,2,8) 109.722 estimate D2E/DX2 ! ! A9 A(1,2,14) 108.6117 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.0614 estimate D2E/DX2 ! ! A11 A(3,2,14) 110.2656 estimate D2E/DX2 ! ! A12 A(8,2,14) 109.6334 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.3553 estimate D2E/DX2 ! ! A15 A(4,3,9) 120.3409 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.8834 estimate D2E/DX2 ! ! A17 A(3,4,10) 120.0436 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0688 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.8834 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0688 estimate D2E/DX2 ! ! A21 A(6,5,11) 120.0436 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.3553 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.3409 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -51.5413 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 67.5379 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -172.6366 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 37.3331 estimate D2E/DX2 ! ! D5 D(2,1,6,12) -144.0834 estimate D2E/DX2 ! ! D6 D(7,1,6,5) 157.4415 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 37.3331 estimate D2E/DX2 ! ! D8 D(1,2,3,9) -144.0834 estimate D2E/DX2 ! ! D9 D(8,2,3,4) -82.7473 estimate D2E/DX2 ! ! D10 D(2,3,4,5) -4.9542 estimate D2E/DX2 ! ! D11 D(2,3,4,10) 174.2995 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 176.4621 estimate D2E/DX2 ! ! D13 D(3,4,5,6) -12.8327 estimate D2E/DX2 ! ! D14 D(3,4,5,11) 167.9138 estimate D2E/DX2 ! ! D15 D(10,4,5,6) 167.9138 estimate D2E/DX2 ! ! D16 D(4,5,6,1) -4.9542 estimate D2E/DX2 ! ! D17 D(4,5,6,12) 176.4621 estimate D2E/DX2 ! ! D18 D(11,5,6,1) 174.2995 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 66 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 6 0 0.000000 0.000000 1.541079 3 6 0 1.440493 0.000000 2.080760 4 6 0 2.391306 0.716994 1.433111 5 6 0 2.048720 1.426594 0.107968 6 6 0 0.895915 1.127988 -0.539681 7 1 0 -1.005680 0.129961 -0.341493 8 1 0 -0.489534 0.880272 1.902158 9 1 0 1.684515 -0.541621 2.970703 10 1 0 3.374449 0.800057 1.847153 11 1 0 2.725229 2.144790 -0.306074 12 1 0 0.623564 1.655932 -1.429624 13 1 0 0.384837 -0.930818 -0.361079 14 1 0 -0.523716 -0.868334 1.882572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541079 0.000000 3 C 2.530727 1.538270 0.000000 4 C 2.878581 2.498816 1.355572 0.000000 5 C 2.498816 2.878581 2.509386 1.541719 0.000000 6 C 1.538270 2.530727 2.904416 2.509386 1.355572 7 H 1.070000 2.138308 3.444991 3.877285 3.348527 8 H 2.152377 1.070000 2.128798 2.923338 3.155997 9 H 3.457748 2.274812 1.070000 2.108994 3.493103 10 H 3.929245 3.481476 2.105908 1.070000 2.274833 11 H 3.481476 3.929245 3.456536 2.274833 1.070000 12 H 2.274812 3.457748 3.966394 3.493103 2.108994 13 H 1.070000 2.152377 2.818405 3.155997 2.923338 14 H 2.138308 1.070000 2.156710 3.348527 3.877285 6 7 8 9 10 6 C 0.000000 7 H 2.156710 0.000000 8 H 2.818405 2.421434 0.000000 9 H 3.966394 4.319585 2.808925 0.000000 10 H 3.456536 4.942138 3.865207 2.432764 0.000000 11 H 2.105908 4.240338 4.099999 4.363159 2.620339 12 H 1.070000 2.483355 3.597417 5.031674 4.363159 13 H 2.128798 1.749050 3.027674 3.597417 4.099999 14 H 3.444991 2.485025 1.749050 2.483355 4.240338 11 12 13 14 11 H 0.000000 12 H 2.432764 0.000000 13 H 3.865207 2.808925 0.000000 14 H 4.942138 4.319585 2.421434 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.353965 -0.684427 -1.197064 2 6 0 0.353965 0.684427 -1.197064 3 6 0 0.045588 1.451492 0.100159 4 6 0 -0.045588 0.769511 1.268134 5 6 0 0.045588 -0.769511 1.268134 6 6 0 -0.045588 -1.451492 0.100159 7 1 0 -0.018506 -1.242375 -2.046218 8 1 0 1.413013 0.543227 -1.255195 9 1 0 -0.073076 2.514775 0.084431 10 1 0 -0.168618 1.299274 2.189608 11 1 0 0.168618 -1.299274 2.189608 12 1 0 0.073076 -2.514775 0.084431 13 1 0 -1.413013 -0.543227 -1.255195 14 1 0 0.018506 1.242375 -2.046218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005131 4.9030837 2.6467008 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.6143293880 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.678D+00 DiagD=T ESCF= 7.158559 Diff= 0.282D+01 RMSDP= 0.250D+00. It= 2 PL= 0.530D-01 DiagD=T ESCF= 1.823325 Diff=-0.534D+01 RMSDP= 0.670D-02. It= 3 PL= 0.149D-01 DiagD=F ESCF= 1.428014 Diff=-0.395D+00 RMSDP= 0.294D-02. It= 4 PL= 0.152D-02 DiagD=F ESCF= 1.373683 Diff=-0.543D-01 RMSDP= 0.316D-03. It= 5 PL= 0.693D-03 DiagD=F ESCF= 1.388060 Diff= 0.144D-01 RMSDP= 0.149D-03. 3-point extrapolation. It= 6 PL= 0.328D-03 DiagD=F ESCF= 1.387943 Diff=-0.117D-03 RMSDP= 0.143D-03. It= 7 PL= 0.743D-02 DiagD=F ESCF= 1.364768 Diff=-0.232D-01 RMSDP= 0.173D-02. It= 8 PL= 0.383D-02 DiagD=F ESCF= 1.393011 Diff= 0.282D-01 RMSDP= 0.862D-03. It= 9 PL= 0.185D-02 DiagD=F ESCF= 1.389176 Diff=-0.384D-02 RMSDP= 0.844D-03. It= 10 PL= 0.757D-04 DiagD=F ESCF= 1.386718 Diff=-0.246D-02 RMSDP= 0.265D-04. It= 11 PL= 0.354D-04 DiagD=F ESCF= 1.387907 Diff= 0.119D-02 RMSDP= 0.130D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 1.387906 Diff=-0.992D-06 RMSDP= 0.129D-04. It= 13 PL= 0.287D-05 DiagD=F ESCF= 1.387906 Diff=-0.670D-06 RMSDP= 0.128D-05. It= 14 PL= 0.155D-05 DiagD=F ESCF= 1.387906 Diff= 0.281D-06 RMSDP= 0.707D-06. 3-point extrapolation. It= 15 PL= 0.872D-06 DiagD=F ESCF= 1.387906 Diff=-0.291D-08 RMSDP= 0.856D-06. It= 16 PL= 0.593D-05 DiagD=F ESCF= 1.387906 Diff=-0.280D-07 RMSDP= 0.212D-05. It= 17 PL= 0.262D-05 DiagD=F ESCF= 1.387906 Diff= 0.393D-07 RMSDP= 0.121D-05. It= 18 PL= 0.149D-05 DiagD=F ESCF= 1.387906 Diff=-0.850D-08 RMSDP= 0.157D-05. It= 19 PL= 0.948D-07 DiagD=F ESCF= 1.387906 Diff=-0.926D-08 RMSDP= 0.325D-07. Energy= 0.051005608382 NIter= 20. Dipole moment= 0.000000 0.000000 -0.119604 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40013 -1.15296 -1.14395 -0.88558 -0.81945 Alpha occ. eigenvalues -- -0.65537 -0.63462 -0.55666 -0.53183 -0.51946 Alpha occ. eigenvalues -- -0.49026 -0.47547 -0.43399 -0.41606 -0.40808 Alpha occ. eigenvalues -- -0.33078 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16637 0.16965 0.17764 0.18475 Alpha virt. eigenvalues -- 0.18540 0.19122 0.19860 0.21090 0.21164 Alpha virt. eigenvalues -- 0.22317 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.124328 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124328 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166484 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140274 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140274 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166484 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916085 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872164 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872105 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872105 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872164 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.908560 0.000000 14 H 0.000000 0.916085 Mulliken atomic charges: 1 1 C -0.124328 2 C -0.124328 3 C -0.166484 4 C -0.140274 5 C -0.140274 6 C -0.166484 7 H 0.083915 8 H 0.091440 9 H 0.127836 10 H 0.127895 11 H 0.127895 12 H 0.127836 13 H 0.091440 14 H 0.083915 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.051027 2 C 0.051027 3 C -0.038648 4 C -0.012379 5 C -0.012379 6 C -0.038648 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035420238 0.054688430 0.021785254 2 6 0.064853771 -0.006277420 -0.021785256 3 6 -0.017198281 0.026332831 -0.044704993 4 6 -0.046678880 0.014744937 -0.049142746 5 6 -0.017485812 -0.045722830 0.049142746 6 6 0.009923630 -0.029844940 0.044704993 7 1 -0.032217908 0.005116773 -0.012392114 8 1 -0.016130989 0.029499308 0.012752856 9 1 -0.002704524 -0.009467061 0.016337337 10 1 0.018953928 0.004515642 -0.000377039 11 1 0.015324403 0.012033499 0.000377038 12 1 -0.009095327 0.003770244 -0.016337337 13 1 0.013066962 -0.030978580 -0.012752856 14 1 -0.016031209 -0.028410830 0.012392115 ------------------------------------------------------------------- Cartesian Forces: Max 0.064853771 RMS 0.027406565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.068959746 RMS 0.016599287 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 7.53717771D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06301549 RMS(Int)= 0.00539377 Iteration 2 RMS(Cart)= 0.00711375 RMS(Int)= 0.00064694 Iteration 3 RMS(Cart)= 0.00000988 RMS(Int)= 0.00064690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91222 -0.01497 0.00000 -0.04504 -0.04544 2.86678 R2 2.90691 -0.03690 0.00000 -0.12219 -0.12265 2.78426 R3 2.02201 0.03486 0.00000 0.09234 0.09234 2.11434 R4 2.02201 0.03595 0.00000 0.09550 0.09599 2.11800 R5 2.90691 -0.03685 0.00000 -0.12216 -0.12265 2.78426 R6 2.02201 0.03595 0.00000 0.09549 0.09599 2.11800 R7 2.02201 0.03486 0.00000 0.09233 0.09234 2.11434 R8 2.56166 -0.01999 0.00000 -0.03833 -0.03818 2.52348 R9 2.02201 0.01776 0.00000 0.04935 0.04935 2.07136 R10 2.91343 -0.06896 0.00000 -0.23983 -0.23947 2.67396 R11 2.02201 0.01762 0.00000 0.04840 0.04840 2.07041 R12 2.56166 -0.02003 0.00000 -0.03834 -0.03818 2.52348 R13 2.02201 0.01762 0.00000 0.04840 0.04840 2.07041 R14 2.02201 0.01776 0.00000 0.04935 0.04935 2.07136 A1 1.92926 -0.00553 0.00000 -0.00615 -0.00702 1.92224 A2 1.89563 0.00276 0.00000 0.01582 0.01633 1.91196 A3 1.91501 0.00125 0.00000 0.00030 0.00022 1.91523 A4 1.92450 0.00167 0.00000 -0.00164 -0.00150 1.92300 A5 1.88603 -0.00035 0.00000 -0.00579 -0.00587 1.88016 A6 1.91346 0.00021 0.00000 -0.00271 -0.00247 1.91100 A7 1.92926 -0.00595 0.00000 -0.00644 -0.00702 1.92224 A8 1.91501 0.00253 0.00000 0.00021 0.00022 1.91523 A9 1.89563 0.00306 0.00000 0.01580 0.01633 1.91196 A10 1.88603 -0.00035 0.00000 -0.00602 -0.00587 1.88016 A11 1.92450 -0.00074 0.00000 -0.00195 -0.00150 1.92300 A12 1.91346 0.00148 0.00000 -0.00177 -0.00247 1.91100 A13 2.08198 0.00369 0.00000 0.02350 0.02330 2.10528 A14 2.10060 -0.00861 0.00000 -0.05165 -0.05208 2.04852 A15 2.10034 0.00488 0.00000 0.02697 0.02634 2.12669 A16 2.09236 0.00199 0.00000 0.00433 0.00468 2.09704 A17 2.09516 0.00721 0.00000 0.04140 0.04040 2.13556 A18 2.09560 -0.00919 0.00000 -0.04505 -0.04595 2.04965 A19 2.09236 0.00191 0.00000 0.00430 0.00468 2.09704 A20 2.09560 -0.00915 0.00000 -0.04503 -0.04595 2.04965 A21 2.09516 0.00725 0.00000 0.04140 0.04040 2.13556 A22 2.08198 0.00355 0.00000 0.02344 0.02330 2.10528 A23 2.10060 -0.00854 0.00000 -0.05162 -0.05208 2.04852 A24 2.10034 0.00495 0.00000 0.02701 0.02634 2.12669 D1 -0.89957 0.00392 0.00000 0.06575 0.06574 -0.83382 D2 1.17876 0.00140 0.00000 0.05448 0.05437 1.23313 D3 -3.01308 0.00352 0.00000 0.06146 0.06151 -2.95156 D4 0.65159 0.00005 0.00000 -0.03784 -0.03808 0.61350 D5 -2.51473 -0.00184 0.00000 -0.09169 -0.09080 -2.60553 D6 2.74787 0.00100 0.00000 -0.02314 -0.02322 2.72465 D7 0.65159 0.00006 0.00000 -0.03749 -0.03808 0.61350 D8 -2.51473 -0.00192 0.00000 -0.09188 -0.09080 -2.60553 D9 -1.44421 0.00072 0.00000 -0.03018 -0.03065 -1.47486 D10 -0.08647 -0.00075 0.00000 0.00695 0.00716 -0.07931 D11 3.04210 0.00029 0.00000 0.06623 0.06804 3.11014 D12 3.07984 0.00143 0.00000 0.06247 0.06340 -3.13994 D13 -0.22397 -0.00175 0.00000 0.00165 0.00219 -0.22178 D14 2.93065 -0.00282 0.00000 -0.05784 -0.05639 2.87426 D15 2.93065 -0.00292 0.00000 -0.05829 -0.05639 2.87426 D16 -0.08647 -0.00055 0.00000 0.00742 0.00716 -0.07931 D17 3.07984 0.00152 0.00000 0.06241 0.06340 -3.13994 D18 3.04210 0.00039 0.00000 0.06625 0.06804 3.11014 Item Value Threshold Converged? Maximum Force 0.068960 0.000450 NO RMS Force 0.016599 0.000300 NO Maximum Displacement 0.206535 0.001800 NO RMS Displacement 0.067890 0.001200 NO Predicted change in Energy=-2.535918D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016623 0.027990 0.012236 2 6 0 0.032257 -0.004392 1.528843 3 6 0 1.419978 0.030386 2.022642 4 6 0 2.353169 0.737018 1.379971 5 6 0 2.040680 1.384276 0.161109 6 6 0 0.906949 1.093025 -0.481563 7 1 0 -1.028544 0.200852 -0.347760 8 1 0 -0.496148 0.898017 1.932119 9 1 0 1.631086 -0.480776 2.969011 10 1 0 3.386366 0.806181 1.737859 11 1 0 2.737436 2.150313 -0.196780 12 1 0 0.637980 1.576252 -1.427931 13 1 0 0.394619 -0.947034 -0.391040 14 1 0 -0.482425 -0.930329 1.888839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517034 0.000000 3 C 2.451764 1.473369 0.000000 4 C 2.798725 2.441000 1.335365 0.000000 5 C 2.441000 2.798725 2.384030 1.414997 0.000000 6 C 1.473369 2.451764 2.768293 2.384030 1.335365 7 H 1.118862 2.165425 3.412203 3.835167 3.328600 8 H 2.169293 1.120796 2.105354 2.906784 3.131840 9 H 3.407030 2.203924 1.096114 2.128256 3.395659 10 H 3.865039 3.456988 2.132989 1.095612 2.152024 11 H 3.456988 3.865039 3.340004 2.152024 1.095612 12 H 2.203924 3.407030 3.861047 3.395659 2.128256 13 H 1.120796 2.169293 2.798673 3.131840 2.906784 14 H 2.165425 1.118862 2.135418 3.328600 3.835167 6 7 8 9 10 6 C 0.000000 7 H 2.135418 0.000000 8 H 2.798673 2.442812 0.000000 9 H 3.861047 4.305719 2.738857 0.000000 10 H 3.340004 4.920129 3.888456 2.500600 0.000000 11 H 2.132989 4.243325 4.068971 4.262496 2.443488 12 H 1.096114 2.415739 3.610566 4.954869 4.262496 13 H 2.105354 1.828909 3.097538 3.610566 4.068971 14 H 3.412203 2.565189 1.828909 2.415739 4.243325 11 12 13 14 11 H 0.000000 12 H 2.500600 0.000000 13 H 3.888456 2.738857 0.000000 14 H 4.920129 4.305719 2.442812 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.702276 0.286630 -1.169068 2 6 0 0.702276 -0.286630 -1.169068 3 6 0 1.383559 0.040323 0.095753 4 6 0 0.702276 0.085811 1.243352 5 6 0 -0.702276 -0.085811 1.243352 6 6 0 -1.383559 -0.040323 0.095753 7 1 0 -1.276122 -0.128690 -2.035130 8 1 0 0.655266 -1.403322 -1.252578 9 1 0 2.471723 0.168119 0.063627 10 1 0 1.184989 0.297419 2.203860 11 1 0 -1.184989 -0.297419 2.203860 12 1 0 -2.471723 -0.168119 0.063627 13 1 0 -0.655266 1.403322 -1.252578 14 1 0 1.276122 0.128690 -2.035130 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3011874 5.1697253 2.8023943 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.6979594206 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.684D+00 DiagD=T ESCF= 60.095744 Diff= 0.558D+02 RMSDP= 0.250D+00. It= 2 PL= 0.488D-01 DiagD=T ESCF= 16.163622 Diff=-0.439D+02 RMSDP= 0.446D-01. It= 3 PL= 0.202D-01 DiagD=F ESCF= 4.696856 Diff=-0.115D+02 RMSDP= 0.379D-01. It= 4 PL= 0.655D-02 DiagD=F ESCF= -0.978559 Diff=-0.568D+01 RMSDP= 0.753D-02. It= 5 PL= 0.313D-02 DiagD=F ESCF= 0.907315 Diff= 0.189D+01 RMSDP= 0.196D-02. It= 6 PL= 0.763D-03 DiagD=F ESCF= 0.888915 Diff=-0.184D-01 RMSDP= 0.102D-02. It= 7 PL= 0.196D-03 DiagD=F ESCF= 0.884526 Diff=-0.439D-02 RMSDP= 0.241D-03. It= 8 PL= 0.928D-04 DiagD=F ESCF= 0.885235 Diff= 0.709D-03 RMSDP= 0.112D-03. It= 9 PL= 0.474D-04 DiagD=F ESCF= 0.885170 Diff=-0.649D-04 RMSDP= 0.122D-03. It= 10 PL= 0.115D-04 DiagD=F ESCF= 0.885119 Diff=-0.516D-04 RMSDP= 0.726D-05. It= 11 PL= 0.782D-05 DiagD=F ESCF= 0.885146 Diff= 0.274D-04 RMSDP= 0.490D-05. It= 12 PL= 0.292D-05 DiagD=F ESCF= 0.885146 Diff=-0.104D-06 RMSDP= 0.318D-05. It= 13 PL= 0.912D-06 DiagD=F ESCF= 0.885146 Diff=-0.365D-07 RMSDP= 0.446D-06. It= 14 PL= 0.441D-06 DiagD=F ESCF= 0.885146 Diff= 0.129D-07 RMSDP= 0.201D-06. It= 15 PL= 0.206D-06 DiagD=F ESCF= 0.885146 Diff=-0.200D-09 RMSDP= 0.149D-06. It= 16 PL= 0.477D-07 DiagD=F ESCF= 0.885146 Diff=-0.850D-10 RMSDP= 0.208D-07. Energy= 0.032529158245 NIter= 17. Dipole moment= 0.000000 0.000000 -0.149473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010644171 0.000335385 0.001872427 2 6 -0.006357519 -0.008543584 -0.001872427 3 6 0.001302443 -0.004735905 0.019040954 4 6 0.020954783 -0.012094086 0.021474672 5 6 0.003562473 0.023930705 -0.021474672 6 6 -0.002898428 0.003965383 -0.019040954 7 1 -0.001460383 -0.002382798 -0.000930876 8 1 -0.004189681 0.000084596 0.001551962 9 1 0.000028511 -0.001874527 0.002213860 10 1 0.003732371 0.000526223 0.003338763 11 1 0.002733411 0.002595374 -0.003338763 12 1 -0.001450129 0.001188188 -0.002213860 13 1 -0.002539530 -0.003333372 -0.001551963 14 1 -0.002774152 0.000338418 0.000930876 ------------------------------------------------------------------- Cartesian Forces: Max 0.023930705 RMS 0.008762877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043004172 RMS 0.008272209 Search for a local minimum. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.1743506E-01 0.3029067E-01 0.5755917 Update second derivatives using D2CorL and points 1 2 Trust test= 7.29D-01 RLast= 4.57D-01 DXMaxT set to 3.00D-01 RFO step: Lambda= 1.00467737D-03. Quartic linear search produced a step of -0.21294. Iteration 1 RMS(Cart)= 0.09654047 RMS(Int)= 0.00411170 Iteration 2 RMS(Cart)= 0.00484000 RMS(Int)= 0.00136607 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00136605 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00136605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86678 0.01041 0.00968 0.01468 0.02253 2.88931 R2 2.78426 0.01840 0.02612 0.00519 0.03091 2.81518 R3 2.11434 0.00130 -0.01966 0.02830 0.00864 2.12298 R4 2.11800 0.00260 -0.02044 0.03169 0.01179 2.12979 R5 2.78426 0.01844 0.02612 0.00516 0.03091 2.81518 R6 2.11800 0.00260 -0.02044 0.03169 0.01179 2.12979 R7 2.11434 0.00130 -0.01966 0.02830 0.00864 2.12298 R8 2.52348 0.02069 0.00813 0.01155 0.02030 2.54377 R9 2.07136 0.00279 -0.01051 0.01783 0.00732 2.07868 R10 2.67396 0.04300 0.05099 0.01684 0.06891 2.74287 R11 2.07041 0.00464 -0.01031 0.02082 0.01051 2.08092 R12 2.52348 0.02065 0.00813 0.01156 0.02030 2.54377 R13 2.07041 0.00464 -0.01031 0.02082 0.01051 2.08092 R14 2.07136 0.00279 -0.01051 0.01783 0.00732 2.07868 A1 1.92224 0.00626 0.00149 0.04923 0.04549 1.96773 A2 1.91196 -0.00106 -0.00348 -0.00599 -0.00808 1.90388 A3 1.91523 -0.00057 -0.00005 -0.00866 -0.00864 1.90659 A4 1.92300 -0.00075 0.00032 -0.00584 -0.00386 1.91914 A5 1.88016 0.00242 0.00125 -0.00001 0.00149 1.88165 A6 1.91100 -0.00633 0.00053 -0.02909 -0.02811 1.88289 A7 1.92224 0.00568 0.00149 0.04912 0.04549 1.96773 A8 1.91523 -0.00333 -0.00005 -0.00969 -0.00864 1.90659 A9 1.91196 -0.00010 -0.00348 -0.00616 -0.00808 1.90388 A10 1.88016 -0.00004 0.00125 -0.00028 0.00149 1.88165 A11 1.92300 0.00205 0.00032 -0.00480 -0.00386 1.91914 A12 1.91100 -0.00434 0.00053 -0.02856 -0.02811 1.88289 A13 2.10528 -0.00151 -0.00496 0.02163 0.01345 2.11873 A14 2.04852 0.00015 0.01109 -0.02540 -0.01304 2.03547 A15 2.12669 0.00157 -0.00561 0.00646 0.00195 2.12864 A16 2.09704 -0.00254 -0.00100 0.00453 0.00191 2.09895 A17 2.13556 -0.00023 -0.00860 0.00896 0.00054 2.13610 A18 2.04965 0.00285 0.00978 -0.01154 -0.00159 2.04806 A19 2.09704 -0.00265 -0.00100 0.00455 0.00191 2.09895 A20 2.04965 0.00292 0.00978 -0.01154 -0.00159 2.04806 A21 2.13556 -0.00018 -0.00860 0.00897 0.00054 2.13610 A22 2.10528 -0.00168 -0.00496 0.02167 0.01345 2.11873 A23 2.04852 0.00026 0.01109 -0.02540 -0.01304 2.03547 A24 2.12669 0.00166 -0.00561 0.00647 0.00195 2.12864 D1 -0.83382 0.00089 -0.01400 0.18951 0.17678 -0.65704 D2 1.23313 0.00225 -0.01158 0.21303 0.20143 1.43456 D3 -2.95156 -0.00149 -0.01310 0.16917 0.15724 -2.79433 D4 0.61350 -0.00389 0.00811 -0.16271 -0.15449 0.45901 D5 -2.60553 -0.00036 0.01933 -0.12326 -0.10473 -2.71025 D6 2.72465 -0.00164 0.00495 -0.14204 -0.13694 2.58771 D7 0.61350 -0.00356 0.00811 -0.16195 -0.15449 0.45901 D8 -2.60553 -0.00046 0.01933 -0.12330 -0.10473 -2.71025 D9 -1.47486 -0.00278 0.00653 -0.17837 -0.17206 -1.64693 D10 -0.07931 0.00199 -0.00152 0.08015 0.07859 -0.00072 D11 3.11014 -0.00004 -0.01449 0.03106 0.01636 3.12650 D12 -3.13994 -0.00118 -0.01350 0.04112 0.02678 -3.11316 D13 -0.22178 0.00041 -0.00047 -0.03234 -0.03242 -0.25421 D14 2.87426 0.00255 0.01201 0.01565 0.02679 2.90105 D15 2.87426 0.00228 0.01201 0.01491 0.02679 2.90105 D16 -0.07931 0.00255 -0.00152 0.08096 0.07859 -0.00072 D17 -3.13994 -0.00108 -0.01350 0.04110 0.02678 -3.11316 D18 3.11014 0.00022 -0.01449 0.03110 0.01636 3.12650 Item Value Threshold Converged? Maximum Force 0.043004 0.000450 NO RMS Force 0.008272 0.000300 NO Maximum Displacement 0.294791 0.001800 NO RMS Displacement 0.096924 0.001200 NO Predicted change in Energy=-4.682975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016182 0.067754 0.009096 2 6 0 0.042991 -0.054811 1.531983 3 6 0 1.428327 0.066797 2.066161 4 6 0 2.377977 0.752461 1.402814 5 6 0 2.068203 1.394098 0.138265 6 6 0 0.940654 1.076917 -0.525082 7 1 0 -1.063942 0.332735 -0.297647 8 1 0 -0.578068 0.763867 1.994869 9 1 0 1.625058 -0.407895 3.038755 10 1 0 3.403052 0.864517 1.789147 11 1 0 2.793495 2.127097 -0.248068 12 1 0 0.691300 1.526203 -1.497676 13 1 0 0.238622 -0.927747 -0.453790 14 1 0 -0.401168 -1.040072 1.838726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528957 0.000000 3 C 2.513588 1.489728 0.000000 4 C 2.853642 2.473971 1.346105 0.000000 5 C 2.473971 2.853642 2.426510 1.451462 0.000000 6 C 1.489728 2.513588 2.823598 2.426510 1.346105 7 H 1.123435 2.173256 3.445245 3.861935 3.335692 8 H 2.177977 1.127037 2.125232 3.014774 3.293466 9 H 3.478325 2.213134 1.099989 2.142339 3.443312 10 H 3.936315 3.493037 2.147704 1.101176 2.188079 11 H 3.493037 3.936315 3.385879 2.188079 1.101176 12 H 2.213134 3.478325 3.920970 3.443312 2.142339 13 H 1.127037 2.177977 2.958829 3.293466 3.014774 14 H 2.173256 1.123435 2.150334 3.335692 3.861935 6 7 8 9 10 6 C 0.000000 7 H 2.150334 0.000000 8 H 2.958829 2.382767 0.000000 9 H 3.920970 4.348659 2.704901 0.000000 10 H 3.385879 4.958986 3.987703 2.518296 0.000000 11 H 2.147704 4.254646 4.272774 4.312150 2.473038 12 H 1.099989 2.438300 3.793458 5.019148 4.312150 13 H 2.125232 1.819305 3.086174 3.793458 4.272774 14 H 3.445245 2.624492 1.819305 2.438300 4.254646 11 12 13 14 11 H 0.000000 12 H 2.518296 0.000000 13 H 3.987703 2.704901 0.000000 14 H 4.958986 4.348659 2.382767 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.722678 0.249326 -1.190455 2 6 0 0.722678 -0.249326 -1.190455 3 6 0 1.411683 -0.018114 0.109969 4 6 0 0.722678 0.066496 1.263275 5 6 0 -0.722678 -0.066496 1.263275 6 6 0 -1.411683 0.018114 0.109969 7 1 0 -1.286500 -0.258665 -2.018800 8 1 0 0.733111 -1.357817 -1.393807 9 1 0 2.509030 0.052245 0.080752 10 1 0 1.216227 0.223095 2.235116 11 1 0 -1.216227 -0.223095 2.235116 12 1 0 -2.509030 -0.052245 0.080752 13 1 0 -0.733111 1.357817 -1.393807 14 1 0 1.286500 0.258665 -2.018800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1281613 5.0483076 2.6888075 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1608889750 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.676D+00 DiagD=T ESCF= 6.626488 Diff= 0.229D+01 RMSDP= 0.250D+00. It= 2 PL= 0.521D-01 DiagD=T ESCF= 1.203870 Diff=-0.542D+01 RMSDP= 0.658D-02. It= 3 PL= 0.145D-01 DiagD=F ESCF= 0.814505 Diff=-0.389D+00 RMSDP= 0.304D-02. It= 4 PL= 0.177D-02 DiagD=F ESCF= 0.756345 Diff=-0.582D-01 RMSDP= 0.356D-03. It= 5 PL= 0.757D-03 DiagD=F ESCF= 0.771825 Diff= 0.155D-01 RMSDP= 0.172D-03. It= 6 PL= 0.342D-03 DiagD=F ESCF= 0.771651 Diff=-0.174D-03 RMSDP= 0.158D-03. It= 7 PL= 0.363D-04 DiagD=F ESCF= 0.771549 Diff=-0.102D-03 RMSDP= 0.126D-04. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.771592 Diff= 0.424D-04 RMSDP= 0.693D-05. 3-point extrapolation. It= 9 PL= 0.648D-05 DiagD=F ESCF= 0.771591 Diff=-0.270D-06 RMSDP= 0.750D-05. It= 10 PL= 0.806D-04 DiagD=F ESCF= 0.771577 Diff=-0.141D-04 RMSDP= 0.430D-04. It= 11 PL= 0.389D-04 DiagD=F ESCF= 0.771596 Diff= 0.186D-04 RMSDP= 0.237D-04. It= 12 PL= 0.203D-04 DiagD=F ESCF= 0.771593 Diff=-0.314D-05 RMSDP= 0.268D-04. It= 13 PL= 0.196D-05 DiagD=F ESCF= 0.771590 Diff=-0.270D-05 RMSDP= 0.149D-05. It= 14 PL= 0.912D-06 DiagD=F ESCF= 0.771591 Diff= 0.130D-05 RMSDP= 0.856D-06. 3-point extrapolation. It= 15 PL= 0.516D-06 DiagD=F ESCF= 0.771591 Diff=-0.407D-08 RMSDP= 0.106D-05. It= 16 PL= 0.338D-05 DiagD=F ESCF= 0.771591 Diff=-0.325D-07 RMSDP= 0.242D-05. It= 17 PL= 0.146D-05 DiagD=F ESCF= 0.771591 Diff= 0.460D-07 RMSDP= 0.137D-05. It= 18 PL= 0.853D-06 DiagD=F ESCF= 0.771591 Diff=-0.104D-07 RMSDP= 0.179D-05. It= 19 PL= 0.982D-07 DiagD=F ESCF= 0.771591 Diff=-0.114D-07 RMSDP= 0.216D-07. Energy= 0.028356010804 NIter= 20. Dipole moment= 0.000000 0.000000 -0.154113 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002491720 0.002139718 0.004116089 2 6 0.003225247 0.000620361 -0.004116089 3 6 0.000154404 0.000710419 -0.003400136 4 6 -0.002848000 0.000805819 0.003034034 5 6 -0.001140312 -0.002731324 -0.003034035 6 6 0.000652330 -0.000320939 0.003400136 7 1 0.001567831 -0.000883319 0.000412088 8 1 0.000114713 -0.001995398 -0.000322739 9 1 -0.000437307 0.000234533 -0.000752806 10 1 -0.001399617 -0.000273859 -0.000016295 11 1 -0.001084939 -0.000925653 0.000016295 12 1 -0.000088331 -0.000488303 0.000752806 13 1 -0.001491164 0.001330865 0.000322740 14 1 0.000283424 0.001777081 -0.000412089 ------------------------------------------------------------------- Cartesian Forces: Max 0.004116089 RMS 0.001801306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006361715 RMS 0.001598358 Search for a local minimum. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.6185633E-03 0.1067978E-01 0.5791908E-01 Update second derivatives using D2CorL and points 2 3 Trust test= 8.91D-01 RLast= 4.97D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.55742861D-04. Quartic linear search produced a step of -0.02588. Iteration 1 RMS(Cart)= 0.06506279 RMS(Int)= 0.00190891 Iteration 2 RMS(Cart)= 0.00233367 RMS(Int)= 0.00048465 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00048465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88931 -0.00636 -0.00058 -0.01663 -0.01775 2.87156 R2 2.81518 -0.00403 -0.00080 -0.00776 -0.00877 2.80640 R3 2.12298 -0.00178 -0.00022 -0.00366 -0.00388 2.11910 R4 2.12979 -0.00165 -0.00031 -0.00300 -0.00290 2.12689 R5 2.81518 -0.00400 -0.00080 -0.00773 -0.00877 2.80640 R6 2.12979 -0.00165 -0.00031 -0.00300 -0.00290 2.12689 R7 2.12298 -0.00178 -0.00022 -0.00366 -0.00388 2.11910 R8 2.54377 -0.00429 -0.00053 -0.00502 -0.00552 2.53825 R9 2.07868 -0.00085 -0.00019 -0.00132 -0.00151 2.07717 R10 2.74287 -0.00059 -0.00178 0.00639 0.00462 2.74749 R11 2.08092 -0.00134 -0.00027 -0.00214 -0.00241 2.07851 R12 2.54377 -0.00433 -0.00053 -0.00504 -0.00552 2.53825 R13 2.08092 -0.00134 -0.00027 -0.00214 -0.00241 2.07851 R14 2.07868 -0.00085 -0.00019 -0.00132 -0.00151 2.07717 A1 1.96773 0.00079 -0.00118 0.02159 0.01893 1.98666 A2 1.90388 -0.00054 0.00021 -0.00738 -0.00659 1.89729 A3 1.90659 0.00054 0.00022 -0.00011 -0.00003 1.90657 A4 1.91914 -0.00008 0.00010 -0.00362 -0.00332 1.91582 A5 1.88165 0.00095 -0.00004 0.00356 0.00291 1.88456 A6 1.88289 -0.00177 0.00073 -0.01549 -0.01348 1.86941 A7 1.96773 0.00050 -0.00118 0.02100 0.01893 1.98666 A8 1.90659 0.00006 0.00022 -0.00051 -0.00003 1.90657 A9 1.90388 -0.00020 0.00021 -0.00735 -0.00659 1.89729 A10 1.88165 0.00023 -0.00004 0.00277 0.00291 1.88456 A11 1.91914 0.00026 0.00010 -0.00393 -0.00332 1.91582 A12 1.88289 -0.00091 0.00073 -0.01332 -0.01348 1.86941 A13 2.11873 0.00003 -0.00035 0.01001 0.00812 2.12684 A14 2.03547 -0.00035 0.00034 -0.00798 -0.00711 2.02836 A15 2.12864 0.00031 -0.00005 -0.00300 -0.00273 2.12591 A16 2.09895 -0.00034 -0.00005 0.00512 0.00358 2.10253 A17 2.13610 -0.00032 -0.00001 -0.00538 -0.00516 2.13094 A18 2.04806 0.00067 0.00004 0.00084 0.00111 2.04916 A19 2.09895 -0.00040 -0.00005 0.00504 0.00358 2.10253 A20 2.04806 0.00070 0.00004 0.00087 0.00111 2.04916 A21 2.13610 -0.00029 -0.00001 -0.00536 -0.00516 2.13094 A22 2.11873 -0.00006 -0.00035 0.00989 0.00812 2.12684 A23 2.03547 -0.00031 0.00034 -0.00790 -0.00711 2.02836 A24 2.12864 0.00036 -0.00005 -0.00293 -0.00273 2.12591 D1 -0.65704 0.00034 -0.00458 0.10396 0.09924 -0.55780 D2 1.43456 0.00099 -0.00521 0.12060 0.11534 1.54990 D3 -2.79433 0.00029 -0.00407 0.09927 0.09541 -2.69892 D4 0.45901 -0.00009 0.00400 -0.05428 -0.04924 0.40977 D5 -2.71025 -0.00043 0.00271 -0.09202 -0.08956 -2.79982 D6 2.58771 -0.00029 0.00354 -0.05149 -0.04702 2.54068 D7 0.45901 -0.00003 0.00400 -0.05296 -0.04924 0.40977 D8 -2.71025 -0.00047 0.00271 -0.09214 -0.08956 -2.79982 D9 -1.64693 -0.00057 0.00445 -0.06727 -0.06328 -1.71021 D10 -0.00072 -0.00099 -0.00203 -0.05451 -0.05716 -0.05788 D11 3.12650 0.00023 -0.00042 -0.00555 -0.00609 3.12041 D12 -3.11316 -0.00051 -0.00069 -0.01317 -0.01454 -3.12770 D13 -0.25421 0.00168 0.00084 0.11458 0.11683 -0.13738 D14 2.90105 0.00059 -0.00069 0.06944 0.06814 2.96919 D15 2.90105 0.00052 -0.00069 0.06809 0.06814 2.96919 D16 -0.00072 -0.00085 -0.00203 -0.05298 -0.05716 -0.05788 D17 -3.11316 -0.00047 -0.00069 -0.01315 -0.01454 -3.12770 D18 3.12650 0.00030 -0.00042 -0.00544 -0.00609 3.12041 Item Value Threshold Converged? Maximum Force 0.006362 0.000450 NO RMS Force 0.001598 0.000300 NO Maximum Displacement 0.176333 0.001800 NO RMS Displacement 0.065039 0.001200 NO Predicted change in Energy=-5.633508D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029573 0.098057 0.017523 2 6 0 0.058391 -0.084144 1.523557 3 6 0 1.430394 0.077933 2.068367 4 6 0 2.370491 0.787276 1.422465 5 6 0 2.090809 1.366583 0.118614 6 6 0 0.950660 1.071609 -0.527288 7 1 0 -1.070826 0.420700 -0.245514 8 1 0 -0.607050 0.670556 2.027911 9 1 0 1.613706 -0.358779 3.060284 10 1 0 3.381896 0.926142 1.831799 11 1 0 2.828592 2.072202 -0.290720 12 1 0 0.722700 1.486766 -1.519205 13 1 0 0.147528 -0.892407 -0.486832 14 1 0 -0.336568 -1.100172 1.786593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519564 0.000000 3 C 2.517513 1.485085 0.000000 4 C 2.865169 2.472933 1.343183 0.000000 5 C 2.472933 2.865169 2.428642 1.453907 0.000000 6 C 1.485085 2.517513 2.820454 2.428642 1.343183 7 H 1.121380 2.158613 3.424563 3.841770 3.320123 8 H 2.168616 1.125503 2.122266 3.040714 3.377620 9 H 3.488189 2.203624 1.099191 2.137432 3.443534 10 H 3.951638 3.487316 2.140977 1.099898 2.189954 11 H 3.487316 3.951638 3.390776 2.189954 1.099898 12 H 2.203624 3.488189 3.918713 3.443534 2.137432 13 H 1.125503 2.168616 3.019329 3.377620 3.040714 14 H 2.158613 1.121380 2.142308 3.320123 3.841770 6 7 8 9 10 6 C 0.000000 7 H 2.142308 0.000000 8 H 3.019329 2.333662 0.000000 9 H 3.918713 4.329273 2.656517 0.000000 10 H 3.390776 4.939376 4.001933 2.507327 0.000000 11 H 2.140977 4.234969 4.375420 4.314493 2.474811 12 H 1.099191 2.444488 3.875109 5.017136 4.314493 13 H 2.122266 1.807448 3.055515 3.875109 4.375420 14 H 3.424563 2.642281 1.807448 2.444488 4.234969 11 12 13 14 11 H 0.000000 12 H 2.507327 0.000000 13 H 4.001933 2.656517 0.000000 14 H 4.939376 4.329273 2.333662 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726660 0.221887 -1.193045 2 6 0 0.726660 -0.221887 -1.193045 3 6 0 1.409676 -0.039403 0.112967 4 6 0 0.726660 0.020666 1.267964 5 6 0 -0.726660 -0.020666 1.267964 6 6 0 -1.409676 0.039403 0.112967 7 1 0 -1.275539 -0.344111 -1.990461 8 1 0 0.781280 -1.312877 -1.464182 9 1 0 2.508464 -0.022877 0.088178 10 1 0 1.229898 0.136103 2.239151 11 1 0 -1.229898 -0.136103 2.239151 12 1 0 -2.508464 0.022877 0.088178 13 1 0 -0.781280 1.312877 -1.464182 14 1 0 1.275539 0.344111 -1.990461 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1432495 5.0528090 2.6728497 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2334793634 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.417874 Diff= 0.208D+01 RMSDP= 0.250D+00. It= 2 PL= 0.514D-01 DiagD=T ESCF= 1.168867 Diff=-0.525D+01 RMSDP= 0.637D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.798992 Diff=-0.370D+00 RMSDP= 0.289D-02. It= 4 PL= 0.175D-02 DiagD=F ESCF= 0.745756 Diff=-0.532D-01 RMSDP= 0.319D-03. It= 5 PL= 0.769D-03 DiagD=F ESCF= 0.760102 Diff= 0.143D-01 RMSDP= 0.154D-03. It= 6 PL= 0.347D-03 DiagD=F ESCF= 0.759963 Diff=-0.139D-03 RMSDP= 0.143D-03. It= 7 PL= 0.367D-04 DiagD=F ESCF= 0.759881 Diff=-0.827D-04 RMSDP= 0.124D-04. It= 8 PL= 0.155D-04 DiagD=F ESCF= 0.759915 Diff= 0.341D-04 RMSDP= 0.680D-05. 3-point extrapolation. It= 9 PL= 0.679D-05 DiagD=F ESCF= 0.759914 Diff=-0.255D-06 RMSDP= 0.721D-05. It= 10 PL= 0.101D-03 DiagD=F ESCF= 0.759890 Diff=-0.241D-04 RMSDP= 0.552D-04. It= 11 PL= 0.535D-04 DiagD=F ESCF= 0.759922 Diff= 0.313D-04 RMSDP= 0.303D-04. It= 12 PL= 0.246D-04 DiagD=F ESCF= 0.759917 Diff=-0.504D-05 RMSDP= 0.334D-04. It= 13 PL= 0.209D-05 DiagD=F ESCF= 0.759912 Diff=-0.416D-05 RMSDP= 0.204D-05. It= 14 PL= 0.109D-05 DiagD=F ESCF= 0.759914 Diff= 0.193D-05 RMSDP= 0.115D-05. 3-point extrapolation. It= 15 PL= 0.558D-06 DiagD=F ESCF= 0.759914 Diff=-0.724D-08 RMSDP= 0.128D-05. It= 16 PL= 0.593D-05 DiagD=F ESCF= 0.759914 Diff=-0.248D-06 RMSDP= 0.586D-05. It= 17 PL= 0.274D-05 DiagD=F ESCF= 0.759914 Diff= 0.330D-06 RMSDP= 0.328D-05. It= 18 PL= 0.147D-05 DiagD=F ESCF= 0.759914 Diff=-0.583D-07 RMSDP= 0.397D-05. It= 19 PL= 0.170D-06 DiagD=F ESCF= 0.759914 Diff=-0.562D-07 RMSDP= 0.105D-06. It= 20 PL= 0.876D-07 DiagD=F ESCF= 0.759914 Diff= 0.294D-07 RMSDP= 0.613D-07. Energy= 0.027926881937 NIter= 21. Dipole moment= 0.000000 0.000000 -0.161719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000247679 0.001350369 0.000093195 2 6 0.001211460 -0.000645916 -0.000093196 3 6 -0.001440441 0.003345991 0.000362566 4 6 0.000933607 -0.001986984 -0.004262524 5 6 -0.000975265 0.001966875 0.004262524 6 6 0.001724219 -0.003208989 -0.000362566 7 1 -0.000711306 0.000165217 -0.000713143 8 1 0.000078883 -0.000128991 0.000589813 9 1 0.000137699 -0.000871071 -0.000059044 10 1 -0.000567814 0.000863099 0.000304464 11 1 0.000322704 -0.000981436 -0.000304464 12 1 -0.000596456 0.000649589 0.000059044 13 1 -0.000051946 0.000141996 -0.000589813 14 1 -0.000313022 -0.000659749 0.000713143 ------------------------------------------------------------------- Cartesian Forces: Max 0.004262524 RMS 0.001408109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003195343 RMS 0.000774187 Search for a local minimum. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2573462E-03 0.2901556E-02 0.8869249E-01 Update second derivatives using D2CorL and points 3 4 Trust test= 7.62D-01 RLast= 3.02D-01 DXMaxT set to 6.00D-01 RFO step: Lambda= 9.56146427D-05. Quartic linear search produced a step of -0.14015. Iteration 1 RMS(Cart)= 0.04963816 RMS(Int)= 0.00137855 Iteration 2 RMS(Cart)= 0.00151708 RMS(Int)= 0.00039575 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00039575 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87156 0.00101 0.00249 -0.00951 -0.00792 2.86364 R2 2.80640 -0.00071 0.00123 -0.00959 -0.00863 2.79777 R3 2.11910 0.00088 0.00054 -0.00079 -0.00024 2.11886 R4 2.12689 0.00013 0.00041 -0.00167 -0.00087 2.12602 R5 2.80640 -0.00071 0.00123 -0.00955 -0.00863 2.79777 R6 2.12689 0.00013 0.00041 -0.00167 -0.00087 2.12602 R7 2.11910 0.00088 0.00054 -0.00079 -0.00024 2.11886 R8 2.53825 -0.00013 0.00077 -0.00584 -0.00485 2.53340 R9 2.07717 0.00032 0.00021 -0.00046 -0.00025 2.07692 R10 2.74749 -0.00320 -0.00065 -0.01199 -0.01221 2.73528 R11 2.07851 -0.00030 0.00034 -0.00238 -0.00204 2.07647 R12 2.53825 -0.00013 0.00077 -0.00586 -0.00485 2.53340 R13 2.07851 -0.00030 0.00034 -0.00238 -0.00204 2.07647 R14 2.07717 0.00032 0.00021 -0.00046 -0.00025 2.07692 A1 1.98666 -0.00044 -0.00265 0.01548 0.01185 1.99851 A2 1.89729 0.00090 0.00092 -0.00137 -0.00005 1.89725 A3 1.90657 0.00063 0.00000 0.00178 0.00171 1.90828 A4 1.91582 0.00011 0.00046 -0.00361 -0.00309 1.91273 A5 1.88456 -0.00063 -0.00041 -0.00194 -0.00258 1.88199 A6 1.86941 -0.00060 0.00189 -0.01198 -0.00924 1.86017 A7 1.98666 -0.00053 -0.00265 0.01503 0.01185 1.99851 A8 1.90657 0.00037 0.00000 0.00141 0.00171 1.90828 A9 1.89729 0.00099 0.00092 -0.00150 -0.00005 1.89725 A10 1.88456 -0.00061 -0.00041 -0.00232 -0.00258 1.88199 A11 1.91582 0.00002 0.00046 -0.00379 -0.00309 1.91273 A12 1.86941 -0.00024 0.00189 -0.01033 -0.00924 1.86017 A13 2.12684 0.00048 -0.00114 0.00920 0.00732 2.13417 A14 2.02836 -0.00036 0.00100 -0.00527 -0.00471 2.02365 A15 2.12591 -0.00002 0.00038 -0.00031 -0.00055 2.12536 A16 2.10253 0.00014 -0.00050 0.00131 0.00076 2.10329 A17 2.13094 0.00004 0.00072 -0.00096 -0.00124 2.12970 A18 2.04916 -0.00011 -0.00016 0.00164 0.00050 2.04966 A19 2.10253 0.00012 -0.00050 0.00124 0.00076 2.10329 A20 2.04916 -0.00010 -0.00016 0.00168 0.00050 2.04966 A21 2.13094 0.00005 0.00072 -0.00091 -0.00124 2.12970 A22 2.12684 0.00046 -0.00114 0.00910 0.00732 2.13417 A23 2.02836 -0.00035 0.00100 -0.00520 -0.00471 2.02365 A24 2.12591 0.00000 0.00038 -0.00023 -0.00055 2.12536 D1 -0.55780 0.00087 -0.01391 0.10496 0.09085 -0.46696 D2 1.54990 0.00001 -0.01616 0.11306 0.09680 1.64670 D3 -2.69892 0.00036 -0.01337 0.10002 0.08669 -2.61223 D4 0.40977 -0.00097 0.00690 -0.08113 -0.07367 0.33610 D5 -2.79982 0.00089 0.01255 -0.02114 -0.00874 -2.80856 D6 2.54068 -0.00003 0.00659 -0.07475 -0.06770 2.47299 D7 0.40977 -0.00080 0.00690 -0.08037 -0.07367 0.33610 D8 -2.79982 0.00089 0.01255 -0.02123 -0.00874 -2.80856 D9 -1.71021 -0.00050 0.00887 -0.09028 -0.08176 -1.79197 D10 -0.05788 0.00117 0.00801 0.02228 0.03022 -0.02766 D11 3.12041 -0.00121 0.00085 -0.04341 -0.04230 3.07811 D12 -3.12770 -0.00060 0.00204 -0.03999 -0.03832 3.11717 D13 -0.13738 -0.00163 -0.01637 0.01006 -0.00544 -0.14282 D14 2.96919 0.00074 -0.00955 0.07351 0.06380 3.03299 D15 2.96919 0.00064 -0.00955 0.07269 0.06380 3.03299 D16 -0.05788 0.00137 0.00801 0.02318 0.03022 -0.02766 D17 -3.12770 -0.00059 0.00204 -0.03999 -0.03832 3.11717 D18 3.12041 -0.00111 0.00085 -0.04336 -0.04230 3.07811 Item Value Threshold Converged? Maximum Force 0.003195 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.137805 0.001800 NO RMS Displacement 0.049622 0.001200 NO Predicted change in Energy=-3.388530D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036852 0.115767 0.022461 2 6 0 0.067732 -0.100858 1.518618 3 6 0 1.424150 0.104039 2.075462 4 6 0 2.367591 0.799687 1.424885 5 6 0 2.098724 1.356593 0.116194 6 6 0 0.967218 1.050483 -0.534383 7 1 0 -1.068038 0.485863 -0.216057 8 1 0 -0.631686 0.604426 2.046925 9 1 0 1.613095 -0.347025 3.059723 10 1 0 3.353511 0.999065 1.867165 11 1 0 2.868042 2.004621 -0.326086 12 1 0 0.731524 1.478977 -1.518644 13 1 0 0.080423 -0.870569 -0.505845 14 1 0 -0.283808 -1.138517 1.757136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515371 0.000000 3 C 2.519817 1.480516 0.000000 4 C 2.866336 2.471663 1.340619 0.000000 5 C 2.471663 2.866336 2.421295 1.447447 0.000000 6 C 1.480516 2.519817 2.813509 2.421295 1.340619 7 H 1.121253 2.154835 3.407029 3.820304 3.301052 8 H 2.165887 1.125042 2.116049 3.069320 3.427625 9 H 3.487328 2.196303 1.099058 2.134691 3.435478 10 H 3.959509 3.482480 2.137030 1.098819 2.183625 11 H 3.482480 3.959509 3.385923 2.183625 1.098819 12 H 2.196303 3.487328 3.909959 3.435478 2.134691 13 H 1.125042 2.165887 3.068976 3.427625 3.069320 14 H 2.154835 1.121253 2.135977 3.301052 3.820304 6 7 8 9 10 6 C 0.000000 7 H 2.135977 0.000000 8 H 3.068976 2.307714 0.000000 9 H 3.909959 4.314268 2.640088 0.000000 10 H 3.385923 4.914600 4.008722 2.502639 0.000000 11 H 2.137030 4.220363 4.454192 4.309157 2.461133 12 H 1.099058 2.433400 3.916179 5.007284 4.309157 13 H 2.116049 1.800791 3.033042 3.916179 4.454192 14 H 3.407029 2.673410 1.800791 2.433400 4.220363 11 12 13 14 11 H 0.000000 12 H 2.502639 0.000000 13 H 4.008722 2.640088 0.000000 14 H 4.914600 4.314268 2.307714 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723592 0.224728 -1.194107 2 6 0 0.723592 -0.224728 -1.194107 3 6 0 1.402509 -0.109216 0.116487 4 6 0 0.723592 -0.013823 1.268542 5 6 0 -0.723592 0.013823 1.268542 6 6 0 -1.402509 0.109216 0.116487 7 1 0 -1.284636 -0.369447 -1.961826 8 1 0 0.779431 -1.300893 -1.517325 9 1 0 2.501260 -0.109186 0.090531 10 1 0 1.230500 0.012759 2.243088 11 1 0 -1.230500 -0.012759 2.243088 12 1 0 -2.501260 0.109186 0.090531 13 1 0 -0.779431 1.300893 -1.517325 14 1 0 1.284636 0.369447 -1.961826 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1691792 5.0604793 2.6708620 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.3810421892 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.673D+00 DiagD=T ESCF= 6.427476 Diff= 0.209D+01 RMSDP= 0.250D+00. It= 2 PL= 0.515D-01 DiagD=T ESCF= 1.169125 Diff=-0.526D+01 RMSDP= 0.635D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 0.800126 Diff=-0.369D+00 RMSDP= 0.286D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.747546 Diff=-0.526D-01 RMSDP= 0.306D-03. It= 5 PL= 0.745D-03 DiagD=F ESCF= 0.761763 Diff= 0.142D-01 RMSDP= 0.148D-03. It= 6 PL= 0.331D-03 DiagD=F ESCF= 0.761634 Diff=-0.129D-03 RMSDP= 0.138D-03. It= 7 PL= 0.366D-04 DiagD=F ESCF= 0.761556 Diff=-0.777D-04 RMSDP= 0.126D-04. It= 8 PL= 0.156D-04 DiagD=F ESCF= 0.761588 Diff= 0.317D-04 RMSDP= 0.702D-05. 3-point extrapolation. It= 9 PL= 0.688D-05 DiagD=F ESCF= 0.761588 Diff=-0.277D-06 RMSDP= 0.771D-05. It= 10 PL= 0.695D-04 DiagD=F ESCF= 0.761577 Diff=-0.108D-04 RMSDP= 0.380D-04. It= 11 PL= 0.358D-04 DiagD=F ESCF= 0.761591 Diff= 0.144D-04 RMSDP= 0.211D-04. It= 12 PL= 0.175D-04 DiagD=F ESCF= 0.761589 Diff=-0.249D-05 RMSDP= 0.242D-04. It= 13 PL= 0.164D-05 DiagD=F ESCF= 0.761587 Diff=-0.219D-05 RMSDP= 0.139D-05. It= 14 PL= 0.883D-06 DiagD=F ESCF= 0.761588 Diff= 0.105D-05 RMSDP= 0.808D-06. 3-point extrapolation. It= 15 PL= 0.466D-06 DiagD=F ESCF= 0.761588 Diff=-0.363D-08 RMSDP= 0.991D-06. It= 16 PL= 0.312D-05 DiagD=F ESCF= 0.761588 Diff=-0.315D-07 RMSDP= 0.235D-05. It= 17 PL= 0.136D-05 DiagD=F ESCF= 0.761588 Diff= 0.444D-07 RMSDP= 0.133D-05. It= 18 PL= 0.792D-06 DiagD=F ESCF= 0.761588 Diff=-0.988D-08 RMSDP= 0.174D-05. It= 19 PL= 0.697D-07 DiagD=F ESCF= 0.761588 Diff=-0.108D-07 RMSDP= 0.202D-07. Energy= 0.027988376507 NIter= 20. Dipole moment= 0.000000 0.000000 -0.169445 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001873122 -0.000865464 -0.002114856 2 6 -0.001842695 -0.000928486 0.002114857 3 6 0.000746840 -0.003497554 0.001025602 4 6 0.001773114 0.003564720 0.001770368 5 6 0.003894168 -0.000828628 -0.001770367 6 6 -0.002274285 0.002760123 -0.001025602 7 1 -0.001474865 0.000670943 -0.000706369 8 1 -0.000322308 0.000707121 0.000744816 9 1 -0.000307412 0.000979052 0.001501435 10 1 0.001309681 -0.001252116 -0.000272950 11 1 -0.000165922 0.001804309 0.000272950 12 1 0.000575458 -0.000849643 -0.001501435 13 1 0.000353256 -0.000692180 -0.000744816 14 1 -0.000391907 -0.001572196 0.000706369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003894168 RMS 0.001581230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004858317 RMS 0.001502286 Search for a local minimum. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7976605E-03 0.3035829E-02 0.2627488 Update second derivatives using D2CorL and points 4 5 Trust test=-1.81D-01 RLast= 2.55D-01 DXMaxT set to 3.00D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.54427. Iteration 1 RMS(Cart)= 0.02692004 RMS(Int)= 0.00040570 Iteration 2 RMS(Cart)= 0.00044759 RMS(Int)= 0.00010230 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00010230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86364 0.00486 0.00431 0.00000 0.00443 2.86807 R2 2.79777 0.00342 0.00470 0.00000 0.00475 2.80252 R3 2.11886 0.00173 0.00013 0.00000 0.00013 2.11899 R4 2.12602 0.00099 0.00047 0.00000 0.00041 2.12644 R5 2.79777 0.00339 0.00470 0.00000 0.00475 2.80252 R6 2.12602 0.00099 0.00047 0.00000 0.00041 2.12644 R7 2.11886 0.00173 0.00013 0.00000 0.00013 2.11899 R8 2.53340 0.00416 0.00264 0.00000 0.00258 2.53599 R9 2.07692 0.00089 0.00014 0.00000 0.00014 2.07706 R10 2.73528 0.00296 0.00664 0.00000 0.00655 2.74182 R11 2.07647 0.00084 0.00111 0.00000 0.00111 2.07758 R12 2.53340 0.00419 0.00264 0.00000 0.00258 2.53599 R13 2.07647 0.00084 0.00111 0.00000 0.00111 2.07758 R14 2.07692 0.00089 0.00014 0.00000 0.00014 2.07706 A1 1.99851 -0.00031 -0.00645 0.00000 -0.00620 1.99231 A2 1.89725 0.00032 0.00003 0.00000 -0.00007 1.89717 A3 1.90828 0.00046 -0.00093 0.00000 -0.00097 1.90731 A4 1.91273 -0.00019 0.00168 0.00000 0.00161 1.91434 A5 1.88199 -0.00049 0.00140 0.00000 0.00136 1.88334 A6 1.86017 0.00023 0.00503 0.00000 0.00505 1.86522 A7 1.99851 -0.00016 -0.00645 0.00000 -0.00620 1.99231 A8 1.90828 0.00056 -0.00093 0.00000 -0.00097 1.90731 A9 1.89725 0.00048 0.00003 0.00000 -0.00007 1.89717 A10 1.88199 -0.00038 0.00140 0.00000 0.00136 1.88334 A11 1.91273 -0.00038 0.00168 0.00000 0.00161 1.91434 A12 1.86017 -0.00013 0.00503 0.00000 0.00505 1.86522 A13 2.13417 0.00028 -0.00399 0.00000 -0.00380 2.13037 A14 2.02365 -0.00011 0.00256 0.00000 0.00270 2.02636 A15 2.12536 -0.00018 0.00030 0.00000 0.00044 2.12580 A16 2.10329 -0.00009 -0.00042 0.00000 -0.00035 2.10294 A17 2.12970 0.00001 0.00067 0.00000 0.00091 2.13061 A18 2.04966 0.00016 -0.00027 0.00000 -0.00004 2.04963 A19 2.10329 -0.00006 -0.00042 0.00000 -0.00035 2.10294 A20 2.04966 0.00014 -0.00027 0.00000 -0.00004 2.04963 A21 2.12970 0.00000 0.00067 0.00000 0.00091 2.13061 A22 2.13417 0.00034 -0.00399 0.00000 -0.00380 2.13037 A23 2.02365 -0.00014 0.00256 0.00000 0.00270 2.02636 A24 2.12536 -0.00021 0.00030 0.00000 0.00044 2.12580 D1 -0.46696 -0.00007 -0.04945 0.00000 -0.04949 -0.51644 D2 1.64670 -0.00025 -0.05269 0.00000 -0.05267 1.59403 D3 -2.61223 0.00014 -0.04718 0.00000 -0.04721 -2.65944 D4 0.33610 0.00045 0.04010 0.00000 0.04018 0.37628 D5 -2.80856 -0.00172 0.00476 0.00000 0.00480 -2.80376 D6 2.47299 0.00051 0.03684 0.00000 0.03691 2.50990 D7 0.33610 0.00057 0.04010 0.00000 0.04018 0.37628 D8 -2.80856 -0.00170 0.00476 0.00000 0.00480 -2.80376 D9 -1.79197 0.00023 0.04450 0.00000 0.04451 -1.74746 D10 -0.02766 -0.00121 -0.01645 0.00000 -0.01651 -0.04417 D11 3.07811 0.00164 0.02302 0.00000 0.02298 3.10108 D12 3.11717 0.00119 0.02086 0.00000 0.02087 3.13804 D13 -0.14282 0.00143 0.00296 0.00000 0.00299 -0.13983 D14 3.03299 -0.00124 -0.03472 0.00000 -0.03472 2.99827 D15 3.03299 -0.00128 -0.03472 0.00000 -0.03472 2.99827 D16 -0.02766 -0.00111 -0.01645 0.00000 -0.01651 -0.04417 D17 3.11717 0.00118 0.02086 0.00000 0.02087 3.13804 D18 3.07811 0.00168 0.02302 0.00000 0.02298 3.10108 Item Value Threshold Converged? Maximum Force 0.004858 0.000450 NO RMS Force 0.001502 0.000300 NO Maximum Displacement 0.074953 0.001800 NO RMS Displacement 0.026966 0.001200 NO Predicted change in Energy=-1.453135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033024 0.106142 0.019687 2 6 0 0.062576 -0.091874 1.521392 3 6 0 1.427678 0.089885 2.071697 4 6 0 2.369225 0.792993 1.423582 5 6 0 2.094498 1.362036 0.117497 6 6 0 0.958329 1.062049 -0.530618 7 1 0 -1.069980 0.450558 -0.232230 8 1 0 -0.618633 0.640560 2.036861 9 1 0 1.613567 -0.353336 3.060175 10 1 0 3.369493 0.959402 1.848396 11 1 0 2.846923 2.041804 -0.307317 12 1 0 0.726877 1.483272 -1.519096 13 1 0 0.116836 -0.882821 -0.495782 14 1 0 -0.312662 -1.118080 1.773309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517718 0.000000 3 C 2.518861 1.483030 0.000000 4 C 2.865918 2.472486 1.341985 0.000000 5 C 2.472486 2.865918 2.425266 1.450911 0.000000 6 C 1.483030 2.518861 2.817346 2.425266 1.341985 7 H 1.121322 2.156874 3.417084 3.832376 3.311650 8 H 2.167379 1.125261 2.119398 3.053955 3.400818 9 H 3.488116 2.200407 1.099130 2.136241 3.439935 10 H 3.955926 3.485371 2.139291 1.099407 2.187176 11 H 3.485371 3.955926 3.388799 2.187176 1.099407 12 H 2.200407 3.488116 3.914901 3.439935 2.136241 13 H 1.125261 2.167379 3.042436 3.400818 3.053955 14 H 2.156874 1.121322 2.139392 3.311650 3.832376 6 7 8 9 10 6 C 0.000000 7 H 2.139392 0.000000 8 H 3.042436 2.321333 0.000000 9 H 3.914901 4.322916 2.649098 0.000000 10 H 3.388799 4.929183 4.005287 2.504988 0.000000 11 H 2.139291 4.228455 4.412339 4.312525 2.468152 12 H 1.099130 2.439512 3.894277 5.012891 4.312525 13 H 2.119398 1.804409 3.045633 3.894277 4.412339 14 H 3.417084 2.656378 1.804409 2.439512 4.228455 11 12 13 14 11 H 0.000000 12 H 2.504988 0.000000 13 H 4.005287 2.649098 0.000000 14 H 4.929183 4.322916 2.321333 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725436 0.222732 -1.193675 2 6 0 0.725436 -0.222732 -1.193675 3 6 0 1.406909 -0.070483 0.114680 4 6 0 0.725436 0.005312 1.268272 5 6 0 -0.725436 -0.005312 1.268272 6 6 0 -1.406909 0.070483 0.114680 7 1 0 -1.279405 -0.356664 -1.977755 8 1 0 0.781150 -1.307202 -1.488692 9 1 0 2.505706 -0.060883 0.089382 10 1 0 1.231442 0.080584 2.241404 11 1 0 -1.231442 -0.080584 2.241404 12 1 0 -2.505706 0.060883 0.089382 13 1 0 -0.781150 1.307202 -1.488692 14 1 0 1.279405 0.356664 -1.977755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1548823 5.0558701 2.6715021 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2971034578 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.417719 Diff= 0.208D+01 RMSDP= 0.250D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.157361 Diff=-0.526D+01 RMSDP= 0.628D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.792280 Diff=-0.365D+00 RMSDP= 0.276D-02. It= 4 PL= 0.172D-02 DiagD=F ESCF= 0.742198 Diff=-0.501D-01 RMSDP= 0.247D-03. It= 5 PL= 0.744D-03 DiagD=F ESCF= 0.756034 Diff= 0.138D-01 RMSDP= 0.111D-03. It= 6 PL= 0.332D-03 DiagD=F ESCF= 0.755960 Diff=-0.740D-04 RMSDP= 0.974D-04. It= 7 PL= 0.361D-04 DiagD=F ESCF= 0.755920 Diff=-0.394D-04 RMSDP= 0.769D-05. It= 8 PL= 0.152D-04 DiagD=F ESCF= 0.755937 Diff= 0.165D-04 RMSDP= 0.408D-05. 3-point extrapolation. It= 9 PL= 0.672D-05 DiagD=F ESCF= 0.755937 Diff=-0.951D-07 RMSDP= 0.423D-05. It= 10 PL= 0.153D-03 DiagD=F ESCF= 0.755915 Diff=-0.216D-04 RMSDP= 0.507D-04. It= 11 PL= 0.814D-04 DiagD=F ESCF= 0.755943 Diff= 0.276D-04 RMSDP= 0.274D-04. It= 12 PL= 0.375D-04 DiagD=F ESCF= 0.755938 Diff=-0.422D-05 RMSDP= 0.296D-04. It= 13 PL= 0.291D-05 DiagD=F ESCF= 0.755935 Diff=-0.335D-05 RMSDP= 0.199D-05. It= 14 PL= 0.152D-05 DiagD=F ESCF= 0.755937 Diff= 0.153D-05 RMSDP= 0.114D-05. 3-point extrapolation. It= 15 PL= 0.784D-06 DiagD=F ESCF= 0.755937 Diff=-0.718D-08 RMSDP= 0.127D-05. It= 16 PL= 0.772D-05 DiagD=F ESCF= 0.755936 Diff=-0.202D-06 RMSDP= 0.529D-05. It= 17 PL= 0.356D-05 DiagD=F ESCF= 0.755937 Diff= 0.270D-06 RMSDP= 0.297D-05. It= 18 PL= 0.193D-05 DiagD=F ESCF= 0.755937 Diff=-0.487D-07 RMSDP= 0.361D-05. It= 19 PL= 0.177D-06 DiagD=F ESCF= 0.755937 Diff=-0.473D-07 RMSDP= 0.129D-06. It= 20 PL= 0.966D-07 DiagD=F ESCF= 0.755937 Diff= 0.243D-07 RMSDP= 0.755D-07. Energy= 0.027780704505 NIter= 21. Dipole moment= 0.000000 0.000000 -0.165129 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638404 0.000332044 -0.000885199 2 6 -0.000137047 -0.000706422 0.000885201 3 6 -0.000475751 0.000189002 0.000607899 4 6 0.001353710 0.000517234 -0.001474202 5 6 0.001246964 0.000738339 0.001474202 6 6 -0.000147895 -0.000490089 -0.000607900 7 1 -0.001065538 0.000380867 -0.000714270 8 1 -0.000101348 0.000272205 0.000663826 9 1 -0.000067409 -0.000023442 0.000634959 10 1 0.000244481 -0.000113894 0.000005836 11 1 0.000062870 0.000262278 -0.000005836 12 1 -0.000060282 -0.000038206 -0.000634959 13 1 0.000150119 -0.000248659 -0.000663826 14 1 -0.000364470 -0.001071258 0.000714269 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474202 RMS 0.000654763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002690841 RMS 0.000665415 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 4 1 0.3700955E-04 0.6287584E-03 0.5886132E-01 3 1 -0.1164726E-04 0.7352615E-04 0.1584098 2 1 0.1702554E-05 0.3531959E-04 0.4820425E-01 Update second derivatives using D2CorL and points 3 5 4 6 RFO step: Lambda= 1.85926318D-05. Quartic linear search produced a step of -0.00013. Iteration 1 RMS(Cart)= 0.02205796 RMS(Int)= 0.00021138 Iteration 2 RMS(Cart)= 0.00026593 RMS(Int)= 0.00006528 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86807 0.00269 0.00000 0.00666 0.00645 2.87452 R2 2.80252 0.00111 0.00000 0.00087 0.00081 2.80333 R3 2.11899 0.00126 0.00000 0.00310 0.00310 2.12209 R4 2.12644 0.00054 0.00000 0.00129 0.00140 2.12784 R5 2.80252 0.00110 0.00000 0.00089 0.00081 2.80333 R6 2.12644 0.00054 0.00000 0.00129 0.00140 2.12784 R7 2.11899 0.00126 0.00000 0.00310 0.00310 2.12209 R8 2.53599 0.00180 0.00000 0.00135 0.00137 2.53736 R9 2.07706 0.00057 0.00000 0.00135 0.00135 2.07840 R10 2.74182 -0.00041 0.00000 -0.00579 -0.00574 2.73608 R11 2.07758 0.00021 0.00000 0.00014 0.00014 2.07771 R12 2.53599 0.00181 0.00000 0.00134 0.00137 2.53736 R13 2.07758 0.00021 0.00000 0.00014 0.00014 2.07771 R14 2.07706 0.00057 0.00000 0.00135 0.00135 2.07840 A1 1.99231 -0.00038 0.00000 0.00401 0.00369 1.99600 A2 1.89717 0.00063 0.00000 0.00348 0.00362 1.90079 A3 1.90731 0.00056 0.00000 0.00229 0.00224 1.90956 A4 1.91434 -0.00002 0.00000 -0.00193 -0.00194 1.91240 A5 1.88334 -0.00057 0.00000 -0.00461 -0.00472 1.87863 A6 1.86522 -0.00021 0.00000 -0.00381 -0.00345 1.86178 A7 1.99231 -0.00036 0.00000 0.00383 0.00369 1.99600 A8 1.90731 0.00046 0.00000 0.00215 0.00224 1.90956 A9 1.89717 0.00075 0.00000 0.00350 0.00362 1.90079 A10 1.88334 -0.00051 0.00000 -0.00478 -0.00472 1.87863 A11 1.91434 -0.00016 0.00000 -0.00202 -0.00194 1.91240 A12 1.86522 -0.00020 0.00000 -0.00318 -0.00345 1.86178 A13 2.13037 0.00039 0.00000 0.00475 0.00457 2.13493 A14 2.02636 -0.00028 0.00000 -0.00344 -0.00331 2.02305 A15 2.12580 -0.00011 0.00000 -0.00134 -0.00128 2.12452 A16 2.10294 0.00002 0.00000 0.00101 0.00095 2.10389 A17 2.13061 -0.00001 0.00000 -0.00048 -0.00046 2.13015 A18 2.04963 -0.00001 0.00000 -0.00051 -0.00048 2.04914 A19 2.10294 0.00003 0.00000 0.00098 0.00095 2.10389 A20 2.04963 -0.00001 0.00000 -0.00050 -0.00048 2.04914 A21 2.13061 -0.00002 0.00000 -0.00047 -0.00046 2.13015 A22 2.13037 0.00040 0.00000 0.00471 0.00457 2.13493 A23 2.02636 -0.00029 0.00000 -0.00341 -0.00331 2.02305 A24 2.12580 -0.00011 0.00000 -0.00131 -0.00128 2.12452 D1 -0.51644 0.00042 -0.00001 0.04385 0.04373 -0.47272 D2 1.59403 -0.00013 -0.00001 0.04186 0.04180 1.63583 D3 -2.65944 0.00024 -0.00001 0.04096 0.04094 -2.61850 D4 0.37628 -0.00032 0.00000 -0.03366 -0.03334 0.34293 D5 -2.80376 -0.00029 0.00000 -0.03398 -0.03402 -2.83778 D6 2.50990 0.00022 0.00000 -0.02774 -0.02748 2.48242 D7 0.37628 -0.00017 0.00000 -0.03329 -0.03334 0.34293 D8 -2.80376 -0.00028 0.00000 -0.03402 -0.03402 -2.83778 D9 -1.74746 -0.00016 0.00000 -0.03507 -0.03520 -1.78266 D10 -0.04417 0.00010 0.00000 0.00968 0.00959 -0.03458 D11 3.10108 0.00008 0.00000 0.00721 0.00727 3.10835 D12 3.13804 0.00022 0.00000 0.01050 0.01034 -3.13480 D13 -0.13983 -0.00024 0.00000 0.00288 0.00334 -0.13648 D14 2.99827 -0.00016 0.00000 0.00564 0.00556 3.00383 D15 2.99827 -0.00023 0.00000 0.00525 0.00556 3.00383 D16 -0.04417 0.00025 0.00000 0.01011 0.00959 -0.03458 D17 3.13804 0.00021 0.00000 0.01049 0.01034 -3.13480 D18 3.10108 0.00016 0.00000 0.00723 0.00727 3.10835 Item Value Threshold Converged? Maximum Force 0.002691 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.063661 0.001800 NO RMS Displacement 0.021995 0.001200 NO Predicted change in Energy=-6.109278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040570 0.115566 0.019776 2 6 0 0.065263 -0.103645 1.521303 3 6 0 1.426764 0.098069 2.074716 4 6 0 2.369436 0.799107 1.424492 5 6 0 2.099417 1.358398 0.116587 6 6 0 0.964170 1.056243 -0.533637 7 1 0 -1.073627 0.483267 -0.222362 8 1 0 -0.627840 0.606872 2.052960 9 1 0 1.608727 -0.329929 3.071391 10 1 0 3.367318 0.971790 1.852587 11 1 0 2.855271 2.032397 -0.311508 12 1 0 0.742195 1.464924 -1.530312 13 1 0 0.084730 -0.869078 -0.511881 14 1 0 -0.289317 -1.141279 1.763441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521131 0.000000 3 C 2.525105 1.483456 0.000000 4 C 2.872034 2.476600 1.342711 0.000000 5 C 2.476600 2.872034 2.423873 1.447872 0.000000 6 C 1.483456 2.525105 2.817019 2.423873 1.342711 7 H 1.122961 2.163770 3.417148 3.829695 3.308920 8 H 2.172581 1.126003 2.116778 3.068483 3.428157 9 H 3.497285 2.199150 1.099843 2.136745 3.438327 10 H 3.963082 3.488535 2.139738 1.099479 2.184202 11 H 3.488535 3.963082 3.387672 2.184202 1.099479 12 H 2.199150 3.497285 3.915758 3.438327 2.136745 13 H 1.126003 2.172581 3.070328 3.428157 3.068483 14 H 2.163770 1.122961 2.139582 3.308920 3.829695 6 7 8 9 10 6 C 0.000000 7 H 2.139582 0.000000 8 H 3.070328 2.321873 0.000000 9 H 3.915758 4.324942 2.630025 0.000000 10 H 3.387672 4.926059 4.016790 2.504516 0.000000 11 H 2.139738 4.224215 4.444647 4.310274 2.463816 12 H 1.099843 2.443685 3.931042 5.014784 4.310274 13 H 2.116778 1.804009 3.043780 3.931042 4.444647 14 H 3.417148 2.682853 1.804009 2.443685 4.224215 11 12 13 14 11 H 0.000000 12 H 2.504516 0.000000 13 H 4.016790 2.630025 0.000000 14 H 4.926059 4.324942 2.321873 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723600 0.234227 -1.197035 2 6 0 0.723600 -0.234227 -1.197035 3 6 0 1.403249 -0.121622 0.116754 4 6 0 0.723600 -0.022035 1.270458 5 6 0 -0.723600 0.022035 1.270458 6 6 0 -1.403249 0.121622 0.116754 7 1 0 -1.295062 -0.349627 -1.967481 8 1 0 0.767285 -1.314314 -1.512291 9 1 0 2.502090 -0.162974 0.094537 10 1 0 1.231534 0.030332 2.244170 11 1 0 -1.231534 -0.030332 2.244170 12 1 0 -2.502090 0.162974 0.094537 13 1 0 -0.767285 1.314314 -1.512291 14 1 0 1.295062 0.349627 -1.967481 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1515911 5.0430877 2.6622286 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1973005908 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.408967 Diff= 0.207D+01 RMSDP= 0.250D+00. It= 2 PL= 0.517D-01 DiagD=T ESCF= 1.156973 Diff=-0.525D+01 RMSDP= 0.630D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.791178 Diff=-0.366D+00 RMSDP= 0.279D-02. It= 4 PL= 0.174D-02 DiagD=F ESCF= 0.740370 Diff=-0.508D-01 RMSDP= 0.263D-03. It= 5 PL= 0.752D-03 DiagD=F ESCF= 0.754344 Diff= 0.140D-01 RMSDP= 0.121D-03. It= 6 PL= 0.335D-03 DiagD=F ESCF= 0.754256 Diff=-0.880D-04 RMSDP= 0.108D-03. It= 7 PL= 0.357D-04 DiagD=F ESCF= 0.754208 Diff=-0.484D-04 RMSDP= 0.875D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.754228 Diff= 0.201D-04 RMSDP= 0.468D-05. 3-point extrapolation. It= 9 PL= 0.666D-05 DiagD=F ESCF= 0.754228 Diff=-0.124D-06 RMSDP= 0.486D-05. It= 10 PL= 0.142D-03 DiagD=F ESCF= 0.754203 Diff=-0.247D-04 RMSDP= 0.544D-04. It= 11 PL= 0.752D-04 DiagD=F ESCF= 0.754235 Diff= 0.316D-04 RMSDP= 0.294D-04. It= 12 PL= 0.347D-04 DiagD=F ESCF= 0.754230 Diff=-0.487D-05 RMSDP= 0.319D-04. It= 13 PL= 0.280D-05 DiagD=F ESCF= 0.754226 Diff=-0.387D-05 RMSDP= 0.206D-05. It= 14 PL= 0.141D-05 DiagD=F ESCF= 0.754228 Diff= 0.178D-05 RMSDP= 0.118D-05. 3-point extrapolation. It= 15 PL= 0.720D-06 DiagD=F ESCF= 0.754228 Diff=-0.760D-08 RMSDP= 0.133D-05. It= 16 PL= 0.644D-05 DiagD=F ESCF= 0.754228 Diff=-0.175D-06 RMSDP= 0.504D-05. It= 17 PL= 0.299D-05 DiagD=F ESCF= 0.754228 Diff= 0.236D-06 RMSDP= 0.283D-05. It= 18 PL= 0.159D-05 DiagD=F ESCF= 0.754228 Diff=-0.438D-07 RMSDP= 0.350D-05. It= 19 PL= 0.185D-06 DiagD=F ESCF= 0.754228 Diff=-0.438D-07 RMSDP= 0.877D-07. Energy= 0.027717912163 NIter= 20. Dipole moment= 0.000000 0.000000 -0.168357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000136710 -0.000085453 0.000527904 2 6 -0.000151942 -0.000053905 -0.000527904 3 6 -0.000287776 0.000069828 0.000204236 4 6 0.000586341 -0.000546159 0.001166615 5 6 -0.000062998 0.000798823 -0.001166615 6 6 -0.000124303 -0.000268775 -0.000204236 7 1 -0.000060126 0.000178567 0.000059463 8 1 -0.000083551 0.000066692 -0.000086340 9 1 0.000021093 -0.000098979 0.000153367 10 1 0.000208829 -0.000098389 0.000230175 11 1 0.000052837 0.000224718 -0.000230175 12 1 -0.000064387 0.000078078 -0.000153366 13 1 0.000000259 -0.000106905 0.000086340 14 1 0.000102433 -0.000158141 -0.000059463 ------------------------------------------------------------------- Cartesian Forces: Max 0.001166615 RMS 0.000354234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001777064 RMS 0.000297197 Search for a local minimum. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.4664811E-05 0.3080758E-03 0.1514177E-01 Update second derivatives using D2CorL and points 6 7 Trust test= 1.03D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01 RFO step: Lambda= 3.66387995D-06. Quartic linear search produced a step of 0.06568. Iteration 1 RMS(Cart)= 0.01151779 RMS(Int)= 0.00006802 Iteration 2 RMS(Cart)= 0.00007868 RMS(Int)= 0.00002209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87452 -0.00047 0.00042 -0.00204 -0.00166 2.87286 R2 2.80333 0.00022 0.00005 -0.00051 -0.00048 2.80284 R3 2.12209 0.00010 0.00020 0.00086 0.00106 2.12315 R4 2.12784 0.00005 0.00009 0.00046 0.00060 2.12844 R5 2.80333 0.00024 0.00005 -0.00050 -0.00048 2.80284 R6 2.12784 0.00005 0.00009 0.00046 0.00060 2.12844 R7 2.12209 0.00010 0.00020 0.00086 0.00106 2.12315 R8 2.53736 0.00045 0.00009 0.00032 0.00042 2.53778 R9 2.07840 0.00018 0.00009 0.00072 0.00081 2.07921 R10 2.73608 0.00178 -0.00038 0.00345 0.00308 2.73916 R11 2.07771 0.00026 0.00001 0.00065 0.00066 2.07838 R12 2.53736 0.00044 0.00009 0.00032 0.00042 2.53778 R13 2.07771 0.00026 0.00001 0.00065 0.00066 2.07838 R14 2.07840 0.00018 0.00009 0.00072 0.00081 2.07921 A1 1.99600 0.00028 0.00024 0.00282 0.00298 1.99898 A2 1.90079 -0.00011 0.00024 -0.00085 -0.00056 1.90023 A3 1.90956 -0.00018 0.00015 -0.00038 -0.00024 1.90932 A4 1.91240 -0.00015 -0.00013 -0.00224 -0.00230 1.91010 A5 1.87863 0.00011 -0.00031 0.00026 -0.00004 1.87859 A6 1.86178 0.00005 -0.00023 0.00026 -0.00002 1.86176 A7 1.99600 0.00022 0.00024 0.00279 0.00298 1.99898 A8 1.90956 -0.00017 0.00015 -0.00039 -0.00024 1.90932 A9 1.90079 -0.00015 0.00024 -0.00084 -0.00056 1.90023 A10 1.87863 0.00008 -0.00031 0.00025 -0.00004 1.87859 A11 1.91240 -0.00018 -0.00013 -0.00225 -0.00230 1.91010 A12 1.86178 0.00021 -0.00023 0.00030 -0.00002 1.86176 A13 2.13493 0.00008 0.00030 0.00208 0.00232 2.13725 A14 2.02305 -0.00005 -0.00022 -0.00145 -0.00164 2.02141 A15 2.12452 -0.00002 -0.00008 -0.00042 -0.00049 2.12404 A16 2.10389 -0.00029 0.00006 -0.00084 -0.00081 2.10308 A17 2.13015 -0.00005 -0.00003 -0.00070 -0.00072 2.12943 A18 2.04914 0.00034 -0.00003 0.00155 0.00153 2.05068 A19 2.10389 -0.00030 0.00006 -0.00085 -0.00081 2.10308 A20 2.04914 0.00034 -0.00003 0.00155 0.00153 2.05068 A21 2.13015 -0.00004 -0.00003 -0.00070 -0.00072 2.12943 A22 2.13493 0.00005 0.00030 0.00206 0.00232 2.13725 A23 2.02305 -0.00004 -0.00022 -0.00145 -0.00164 2.02141 A24 2.12452 -0.00001 -0.00008 -0.00041 -0.00049 2.12404 D1 -0.47272 0.00000 0.00287 0.01979 0.02275 -0.44996 D2 1.63583 0.00012 0.00275 0.02173 0.02456 1.66039 D3 -2.61850 0.00009 0.00269 0.02139 0.02409 -2.59441 D4 0.34293 -0.00005 -0.00219 -0.01585 -0.01832 0.32462 D5 -2.83778 0.00003 -0.00223 -0.01017 -0.01243 -2.85021 D6 2.48242 -0.00011 -0.00180 -0.01668 -0.01870 2.46372 D7 0.34293 -0.00008 -0.00219 -0.01609 -0.01832 0.32462 D8 -2.83778 0.00002 -0.00223 -0.01018 -0.01243 -2.85021 D9 -1.78266 -0.00006 -0.00231 -0.01760 -0.01994 -1.80260 D10 -0.03458 0.00009 0.00063 0.00633 0.00705 -0.02753 D11 3.10835 0.00008 0.00048 0.00648 0.00698 3.11533 D12 -3.13480 -0.00002 0.00068 0.00009 0.00084 -3.13396 D13 -0.13648 -0.00001 0.00022 -0.00045 -0.00049 -0.13697 D14 3.00383 -0.00002 0.00037 -0.00082 -0.00042 3.00341 D15 3.00383 -0.00001 0.00037 -0.00061 -0.00042 3.00341 D16 -0.03458 0.00007 0.00063 0.00608 0.00705 -0.02753 D17 -3.13480 -0.00002 0.00068 0.00009 0.00084 -3.13396 D18 3.10835 0.00008 0.00048 0.00646 0.00698 3.11533 Item Value Threshold Converged? Maximum Force 0.001777 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.035256 0.001800 NO RMS Displacement 0.011535 0.001200 NO Predicted change in Energy=-1.192332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042996 0.119896 0.021042 2 6 0 0.067144 -0.108238 1.520037 3 6 0 1.425281 0.103910 2.077119 4 6 0 2.370101 0.802161 1.426556 5 6 0 2.102223 1.357019 0.114523 6 6 0 0.967821 1.051449 -0.536040 7 1 0 -1.073159 0.501923 -0.213741 8 1 0 -0.634872 0.589778 2.057198 9 1 0 1.604856 -0.319858 3.076502 10 1 0 3.367115 0.975547 1.857284 11 1 0 2.858086 2.029900 -0.316205 12 1 0 0.747673 1.455629 -1.535423 13 1 0 0.066971 -0.863954 -0.516119 14 1 0 -0.274417 -1.152516 1.754820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520250 0.000000 3 C 2.526568 1.483200 0.000000 4 C 2.874716 2.478140 1.342934 0.000000 5 C 2.478140 2.874716 2.424936 1.449502 0.000000 6 C 1.483200 2.526568 2.817038 2.424936 1.342934 7 H 1.123523 2.163001 3.413013 3.825802 3.304845 8 H 2.171874 1.126320 2.116766 3.077772 3.443012 9 H 3.499233 2.198164 1.100269 2.137019 3.439856 10 H 3.966457 3.489718 2.139812 1.099830 2.186936 11 H 3.489718 3.966457 3.389745 2.186936 1.099830 12 H 2.198164 3.499233 3.916217 3.439856 2.137019 13 H 1.126320 2.171874 3.083285 3.443012 3.077772 14 H 2.163001 1.123523 2.138096 3.304845 3.825802 6 7 8 9 10 6 C 0.000000 7 H 2.138096 0.000000 8 H 3.083285 2.314514 0.000000 9 H 3.916217 4.321202 2.623509 0.000000 10 H 3.389745 4.922347 4.025504 2.504022 0.000000 11 H 2.139812 4.218993 4.461811 4.313052 2.468771 12 H 1.100269 2.443732 3.945637 5.015672 4.313052 13 H 2.116766 1.804702 3.037743 3.945637 4.461811 14 H 3.413013 2.692655 1.804702 2.443732 4.218993 11 12 13 14 11 H 0.000000 12 H 2.504022 0.000000 13 H 4.025504 2.623509 0.000000 14 H 4.922347 4.321202 2.314514 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724261 0.230731 -1.197977 2 6 0 0.724261 -0.230731 -1.197977 3 6 0 1.402427 -0.130858 0.117317 4 6 0 0.724261 -0.026657 1.271746 5 6 0 -0.724261 0.026657 1.271746 6 6 0 -1.402427 0.130858 0.117317 7 1 0 -1.295719 -0.365665 -1.959588 8 1 0 0.773997 -1.306866 -1.526696 9 1 0 2.501367 -0.180020 0.094790 10 1 0 1.234179 0.022560 2.244981 11 1 0 -1.234179 -0.022560 2.244981 12 1 0 -2.501367 0.180020 0.094790 13 1 0 -0.773997 1.306866 -1.526696 14 1 0 1.295719 0.365665 -1.959588 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1496092 5.0385238 2.6582528 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1572833364 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.376656 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.150090 Diff=-0.523D+01 RMSDP= 0.624D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789180 Diff=-0.361D+00 RMSDP= 0.272D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740322 Diff=-0.489D-01 RMSDP= 0.218D-03. It= 5 PL= 0.743D-03 DiagD=F ESCF= 0.753956 Diff= 0.136D-01 RMSDP= 0.912D-04. It= 6 PL= 0.330D-03 DiagD=F ESCF= 0.753904 Diff=-0.519D-04 RMSDP= 0.752D-04. It= 7 PL= 0.361D-04 DiagD=F ESCF= 0.753880 Diff=-0.241D-04 RMSDP= 0.450D-05. It= 8 PL= 0.152D-04 DiagD=F ESCF= 0.753890 Diff= 0.104D-04 RMSDP= 0.205D-05. It= 9 PL= 0.672D-05 DiagD=F ESCF= 0.753890 Diff=-0.261D-07 RMSDP= 0.189D-05. It= 10 PL= 0.468D-06 DiagD=F ESCF= 0.753890 Diff=-0.148D-07 RMSDP= 0.117D-06. It= 11 PL= 0.200D-06 DiagD=F ESCF= 0.753890 Diff= 0.682D-08 RMSDP= 0.556D-07. Energy= 0.027705503742 NIter= 12. Dipole moment= 0.000000 0.000000 -0.169326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000206458 -0.000217706 -0.000199062 2 6 -0.000298883 -0.000026267 0.000199062 3 6 0.000314592 -0.000100489 -0.000039338 4 6 -0.000028100 -0.000037742 0.000186363 5 6 -0.000047032 0.000001470 -0.000186363 6 6 0.000116972 0.000308844 0.000039339 7 1 0.000126827 0.000021439 0.000032934 8 1 0.000021450 -0.000073780 -0.000133392 9 1 0.000021856 0.000059919 -0.000024547 10 1 -0.000099010 0.000035269 -0.000009047 11 1 -0.000033962 -0.000099466 0.000009047 12 1 0.000060513 -0.000020152 0.000024546 13 1 -0.000044433 0.000062684 0.000133392 14 1 0.000095668 0.000085979 -0.000032933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000314592 RMS 0.000126177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000201830 RMS 0.000074518 Search for a local minimum. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.1112228E-05 0.4630358E-04 0.2402034E-01 Update second derivatives using D2CorL and points 7 8 Trust test= 1.04D+00 RLast= 6.08D-02 DXMaxT set to 3.39D-01 RFO step: Lambda= 6.83959424D-07. Quartic linear search produced a step of 0.03624. Iteration 1 RMS(Cart)= 0.00764421 RMS(Int)= 0.00002497 Iteration 2 RMS(Cart)= 0.00003037 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87286 0.00008 -0.00006 0.00012 0.00005 2.87290 R2 2.80284 0.00020 -0.00002 0.00052 0.00049 2.80333 R3 2.12315 -0.00012 0.00004 -0.00008 -0.00004 2.12311 R4 2.12844 -0.00012 0.00002 -0.00023 -0.00018 2.12825 R5 2.80284 0.00020 -0.00002 0.00052 0.00049 2.80333 R6 2.12844 -0.00012 0.00002 -0.00023 -0.00018 2.12825 R7 2.12315 -0.00012 0.00004 -0.00008 -0.00004 2.12311 R8 2.53778 -0.00014 0.00002 -0.00035 -0.00033 2.53745 R9 2.07921 -0.00004 0.00003 0.00003 0.00006 2.07927 R10 2.73916 0.00007 0.00011 -0.00004 0.00007 2.73924 R11 2.07838 -0.00009 0.00002 -0.00021 -0.00018 2.07820 R12 2.53778 -0.00014 0.00002 -0.00035 -0.00033 2.53745 R13 2.07838 -0.00009 0.00002 -0.00021 -0.00018 2.07820 R14 2.07921 -0.00004 0.00003 0.00003 0.00006 2.07927 A1 1.99898 -0.00002 0.00011 0.00110 0.00119 2.00017 A2 1.90023 0.00000 -0.00002 -0.00025 -0.00025 1.89997 A3 1.90932 -0.00009 -0.00001 -0.00051 -0.00052 1.90880 A4 1.91010 -0.00004 -0.00008 -0.00126 -0.00133 1.90877 A5 1.87859 0.00014 0.00000 0.00076 0.00075 1.87934 A6 1.86176 0.00002 0.00000 0.00011 0.00011 1.86187 A7 1.99898 -0.00005 0.00011 0.00109 0.00119 2.00017 A8 1.90932 -0.00005 -0.00001 -0.00051 -0.00052 1.90880 A9 1.90023 -0.00001 -0.00002 -0.00025 -0.00025 1.89997 A10 1.87859 0.00012 0.00000 0.00075 0.00075 1.87934 A11 1.91010 -0.00008 -0.00008 -0.00128 -0.00133 1.90877 A12 1.86176 0.00008 0.00000 0.00016 0.00011 1.86187 A13 2.13725 0.00000 0.00008 0.00095 0.00102 2.13827 A14 2.02141 0.00004 -0.00006 -0.00036 -0.00041 2.02100 A15 2.12404 -0.00005 -0.00002 -0.00067 -0.00068 2.12335 A16 2.10308 0.00004 -0.00003 0.00024 0.00020 2.10328 A17 2.12943 -0.00002 -0.00003 -0.00028 -0.00030 2.12913 A18 2.05068 -0.00002 0.00006 0.00003 0.00009 2.05077 A19 2.10308 0.00003 -0.00003 0.00024 0.00020 2.10328 A20 2.05068 -0.00002 0.00006 0.00003 0.00009 2.05077 A21 2.12943 -0.00002 -0.00003 -0.00027 -0.00030 2.12913 A22 2.13725 -0.00001 0.00008 0.00094 0.00102 2.13827 A23 2.02141 0.00005 -0.00006 -0.00035 -0.00041 2.02100 A24 2.12404 -0.00004 -0.00002 -0.00067 -0.00068 2.12335 D1 -0.44996 -0.00001 0.00082 0.01130 0.01215 -0.43781 D2 1.66039 0.00008 0.00089 0.01263 0.01355 1.67394 D3 -2.59441 0.00007 0.00087 0.01237 0.01325 -2.58116 D4 0.32462 0.00004 -0.00066 -0.00730 -0.00803 0.31659 D5 -2.85021 -0.00003 -0.00045 -0.00993 -0.01039 -2.86060 D6 2.46372 -0.00002 -0.00068 -0.00781 -0.00854 2.45518 D7 0.32462 0.00002 -0.00066 -0.00735 -0.00803 0.31659 D8 -2.85021 -0.00004 -0.00045 -0.00993 -0.01039 -2.86060 D9 -1.80260 0.00003 -0.00072 -0.00796 -0.00870 -1.81129 D10 -0.02753 -0.00003 0.00026 -0.00133 -0.00105 -0.02858 D11 3.11533 -0.00005 0.00025 -0.00325 -0.00298 3.11234 D12 -3.13396 0.00002 0.00003 0.00139 0.00144 -3.13252 D13 -0.13697 0.00004 -0.00002 0.00614 0.00606 -0.13091 D14 3.00341 0.00005 -0.00002 0.00792 0.00791 3.01132 D15 3.00341 0.00006 -0.00002 0.00797 0.00791 3.01132 D16 -0.02753 -0.00005 0.00026 -0.00138 -0.00105 -0.02858 D17 -3.13396 0.00003 0.00003 0.00139 0.00144 -3.13252 D18 3.11533 -0.00006 0.00025 -0.00325 -0.00298 3.11234 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.021210 0.001800 NO RMS Displacement 0.007641 0.001200 NO Predicted change in Energy=-2.226546D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045112 0.122926 0.021655 2 6 0 0.068201 -0.111780 1.519424 3 6 0 1.425358 0.105432 2.077629 4 6 0 2.369710 0.804527 1.427653 5 6 0 2.103832 1.355242 0.113426 6 6 0 0.969061 1.050563 -0.536550 7 1 0 -1.073338 0.513103 -0.208056 8 1 0 -0.638513 0.578555 2.060138 9 1 0 1.603860 -0.313746 3.079172 10 1 0 3.364365 0.983227 1.861405 11 1 0 2.862390 2.022971 -0.320326 12 1 0 0.751840 1.451048 -1.538093 13 1 0 0.055918 -0.859824 -0.519059 14 1 0 -0.265774 -1.159609 1.749135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520275 0.000000 3 C 2.527769 1.483459 0.000000 4 C 2.876243 2.478908 1.342759 0.000000 5 C 2.478908 2.876243 2.424963 1.449542 0.000000 6 C 1.483459 2.527769 2.816987 2.424963 1.342759 7 H 1.123501 2.162816 3.410870 3.822964 3.302568 8 H 2.171435 1.126222 2.117478 3.082289 3.451577 9 H 3.501171 2.198148 1.100300 2.136487 3.439643 10 H 3.968543 3.490085 2.139399 1.099734 2.186955 11 H 3.490085 3.968543 3.390016 2.186955 1.099734 12 H 2.198148 3.501171 3.916345 3.439643 2.136487 13 H 1.126222 2.171435 3.090287 3.451577 3.082289 14 H 2.162816 1.123501 2.137327 3.302568 3.822964 6 7 8 9 10 6 C 0.000000 7 H 2.137327 0.000000 8 H 3.090287 2.310424 0.000000 9 H 3.916345 4.319367 2.619708 0.000000 10 H 3.390016 4.919034 4.028187 2.502893 0.000000 11 H 2.139399 4.216902 4.473172 4.312856 2.468400 12 H 1.100300 2.445407 3.954945 5.015932 4.312856 13 H 2.117478 1.804680 3.033714 3.954945 4.473172 14 H 3.410870 2.698281 1.804680 2.445407 4.216902 11 12 13 14 11 H 0.000000 12 H 2.502893 0.000000 13 H 4.028187 2.619708 0.000000 14 H 4.919034 4.319367 2.310424 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723991 0.231617 -1.198751 2 6 0 0.723991 -0.231617 -1.198751 3 6 0 1.401437 -0.140810 0.117863 4 6 0 0.723991 -0.033611 1.272236 5 6 0 -0.723991 0.033611 1.272236 6 6 0 -1.401437 0.140810 0.117863 7 1 0 -1.297584 -0.369399 -1.955074 8 1 0 0.772586 -1.305360 -1.535039 9 1 0 2.499839 -0.201736 0.096365 10 1 0 1.234185 0.005953 2.245658 11 1 0 -1.234185 -0.005953 2.245658 12 1 0 -2.499839 0.201736 0.096365 13 1 0 -0.772586 1.305360 -1.535039 14 1 0 1.297584 0.369399 -1.955074 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1494643 5.0361681 2.6560762 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1433439863 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.373739 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149874 Diff=-0.522D+01 RMSDP= 0.624D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.789117 Diff=-0.361D+00 RMSDP= 0.272D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740277 Diff=-0.488D-01 RMSDP= 0.218D-03. It= 5 PL= 0.744D-03 DiagD=F ESCF= 0.753907 Diff= 0.136D-01 RMSDP= 0.916D-04. It= 6 PL= 0.330D-03 DiagD=F ESCF= 0.753855 Diff=-0.522D-04 RMSDP= 0.759D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753830 Diff=-0.245D-04 RMSDP= 0.474D-05. It= 8 PL= 0.152D-04 DiagD=F ESCF= 0.753841 Diff= 0.106D-04 RMSDP= 0.222D-05. It= 9 PL= 0.668D-05 DiagD=F ESCF= 0.753841 Diff=-0.300D-07 RMSDP= 0.210D-05. It= 10 PL= 0.488D-06 DiagD=F ESCF= 0.753841 Diff=-0.179D-07 RMSDP= 0.143D-06. It= 11 PL= 0.200D-06 DiagD=F ESCF= 0.753841 Diff= 0.816D-08 RMSDP= 0.728D-07. Energy= 0.027703681319 NIter= 12. Dipole moment= 0.000000 0.000000 -0.169533 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030252 0.000084758 -0.000190132 2 6 0.000047555 -0.000076404 0.000190132 3 6 -0.000127988 0.000035881 0.000069239 4 6 -0.000068964 0.000162506 0.000017816 5 6 0.000084359 -0.000155074 -0.000017816 6 6 -0.000051506 -0.000122538 -0.000069240 7 1 0.000052274 -0.000008566 -0.000006362 8 1 0.000081036 -0.000045875 -0.000048091 9 1 0.000005160 -0.000042497 -0.000050460 10 1 0.000013800 -0.000030996 -0.000045002 11 1 -0.000015688 0.000030085 0.000045002 12 1 -0.000030068 0.000030471 0.000050460 13 1 0.000014477 0.000091988 0.000048091 14 1 0.000025804 0.000046261 0.000006363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190132 RMS 0.000075460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148612 RMS 0.000046933 Search for a local minimum. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.7888900E-06 0.1348223E-04 0.5851331E-01 Update second derivatives using D2CorL and points 8 9 Trust test= 8.18D-01 RLast= 3.46D-02 DXMaxT set to 3.39D-01 RFO step: Lambda= 1.61091375D-07. Quartic linear search produced a step of -0.14824. Iteration 1 RMS(Cart)= 0.00155411 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87290 0.00015 -0.00001 0.00054 0.00053 2.87343 R2 2.80333 -0.00012 -0.00007 -0.00008 -0.00015 2.80318 R3 2.12311 -0.00005 0.00001 -0.00013 -0.00012 2.12298 R4 2.12825 -0.00010 0.00003 -0.00030 -0.00026 2.12799 R5 2.80333 -0.00012 -0.00007 -0.00007 -0.00015 2.80318 R6 2.12825 -0.00010 0.00003 -0.00030 -0.00026 2.12799 R7 2.12311 -0.00005 0.00001 -0.00013 -0.00012 2.12298 R8 2.53745 0.00002 0.00005 -0.00008 -0.00003 2.53742 R9 2.07927 -0.00003 -0.00001 -0.00005 -0.00006 2.07921 R10 2.73924 -0.00005 -0.00001 -0.00017 -0.00018 2.73905 R11 2.07820 -0.00001 0.00003 -0.00010 -0.00007 2.07812 R12 2.53745 0.00002 0.00005 -0.00008 -0.00003 2.53742 R13 2.07820 -0.00001 0.00003 -0.00010 -0.00007 2.07812 R14 2.07927 -0.00003 -0.00001 -0.00005 -0.00006 2.07921 A1 2.00017 0.00001 -0.00018 0.00053 0.00035 2.00052 A2 1.89997 0.00003 0.00004 0.00014 0.00018 1.90015 A3 1.90880 -0.00002 0.00008 -0.00030 -0.00022 1.90857 A4 1.90877 0.00000 0.00020 -0.00047 -0.00027 1.90850 A5 1.87934 -0.00004 -0.00011 0.00000 -0.00012 1.87922 A6 1.86187 0.00002 -0.00002 0.00007 0.00006 1.86193 A7 2.00017 0.00001 -0.00018 0.00052 0.00035 2.00052 A8 1.90880 -0.00001 0.00008 -0.00030 -0.00022 1.90857 A9 1.89997 0.00004 0.00004 0.00014 0.00018 1.90015 A10 1.87934 -0.00004 -0.00011 0.00000 -0.00012 1.87922 A11 1.90877 -0.00001 0.00020 -0.00048 -0.00027 1.90850 A12 1.86187 0.00001 -0.00002 0.00010 0.00006 1.86193 A13 2.13827 -0.00003 -0.00015 0.00032 0.00017 2.13844 A14 2.02100 0.00000 0.00006 -0.00013 -0.00007 2.02093 A15 2.12335 0.00003 0.00010 -0.00015 -0.00005 2.12331 A16 2.10328 0.00002 -0.00003 0.00021 0.00018 2.10346 A17 2.12913 0.00001 0.00004 -0.00003 0.00001 2.12914 A18 2.05077 -0.00004 -0.00001 -0.00017 -0.00019 2.05058 A19 2.10328 0.00003 -0.00003 0.00021 0.00018 2.10346 A20 2.05077 -0.00004 -0.00001 -0.00017 -0.00019 2.05058 A21 2.12913 0.00001 0.00004 -0.00003 0.00001 2.12914 A22 2.13827 -0.00003 -0.00015 0.00032 0.00017 2.13844 A23 2.02100 0.00000 0.00006 -0.00013 -0.00007 2.02093 A24 2.12335 0.00003 0.00010 -0.00015 -0.00005 2.12331 D1 -0.43781 0.00004 -0.00180 0.00530 0.00350 -0.43431 D2 1.67394 -0.00001 -0.00201 0.00542 0.00342 1.67736 D3 -2.58116 0.00001 -0.00196 0.00543 0.00347 -2.57769 D4 0.31659 -0.00003 0.00119 -0.00335 -0.00217 0.31442 D5 -2.86060 0.00002 0.00154 -0.00194 -0.00040 -2.86100 D6 2.45518 0.00002 0.00127 -0.00316 -0.00190 2.45328 D7 0.31659 -0.00003 0.00119 -0.00336 -0.00217 0.31442 D8 -2.86060 0.00002 0.00154 -0.00194 -0.00040 -2.86100 D9 -1.81129 0.00001 0.00129 -0.00332 -0.00203 -1.81332 D10 -0.02858 -0.00003 0.00016 -0.00097 -0.00081 -0.02939 D11 3.11234 0.00005 0.00044 0.00101 0.00146 3.11380 D12 -3.13252 -0.00008 -0.00021 -0.00247 -0.00268 -3.13520 D13 -0.13091 0.00004 -0.00090 0.00331 0.00240 -0.12851 D14 3.01132 -0.00003 -0.00117 0.00141 0.00024 3.01156 D15 3.01132 -0.00003 -0.00117 0.00141 0.00024 3.01156 D16 -0.02858 -0.00002 0.00016 -0.00098 -0.00081 -0.02939 D17 -3.13252 -0.00008 -0.00021 -0.00247 -0.00268 -3.13520 D18 3.11234 0.00006 0.00044 0.00101 0.00146 3.11380 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004667 0.001800 NO RMS Displacement 0.001552 0.001200 NO Predicted change in Energy=-5.802029D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045492 0.123510 0.021634 2 6 0 0.068422 -0.112440 1.519445 3 6 0 1.425020 0.106454 2.078139 4 6 0 2.369262 0.805671 1.428168 5 6 0 2.104450 1.354180 0.112911 6 6 0 0.969651 1.049662 -0.537060 7 1 0 -1.073098 0.515572 -0.207322 8 1 0 -0.639348 0.576239 2.060603 9 1 0 1.603802 -0.313109 3.079436 10 1 0 3.363907 0.984392 1.861837 11 1 0 2.863018 2.021888 -0.320758 12 1 0 0.752302 1.450606 -1.538357 13 1 0 0.053585 -0.859037 -0.519524 14 1 0 -0.263691 -1.160957 1.748401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520555 0.000000 3 C 2.528223 1.483378 0.000000 4 C 2.876582 2.478937 1.342744 0.000000 5 C 2.478937 2.876582 2.424988 1.449444 0.000000 6 C 1.483378 2.528223 2.817139 2.424988 1.342744 7 H 1.123435 2.163144 3.410470 3.822150 3.301912 8 H 2.171410 1.126085 2.117219 3.082912 3.453566 9 H 3.501566 2.198006 1.100269 2.136419 3.439589 10 H 3.968812 3.490057 2.139357 1.099695 2.186714 11 H 3.490057 3.968812 3.389902 2.186714 1.099695 12 H 2.198006 3.501566 3.916419 3.439589 2.136419 13 H 1.126085 2.171410 3.092064 3.453566 3.082912 14 H 2.163144 1.123435 2.137007 3.301912 3.822150 6 7 8 9 10 6 C 0.000000 7 H 2.137007 0.000000 8 H 3.092064 2.309828 0.000000 9 H 3.916419 4.319177 2.619290 0.000000 10 H 3.389902 4.918153 4.028914 2.502805 0.000000 11 H 2.139357 4.216024 4.475192 4.312674 2.467997 12 H 1.100269 2.445000 3.956478 5.015951 4.312674 13 H 2.117219 1.804560 3.032693 3.956478 4.475192 14 H 3.410470 2.700138 1.804560 2.445000 4.216024 11 12 13 14 11 H 0.000000 12 H 2.502805 0.000000 13 H 4.028914 2.619290 0.000000 14 H 4.918153 4.319177 2.309828 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723797 0.232679 -1.198872 2 6 0 0.723797 -0.232679 -1.198872 3 6 0 1.401064 -0.145215 0.117969 4 6 0 0.723797 -0.036600 1.272298 5 6 0 -0.723797 0.036600 1.272298 6 6 0 -1.401064 0.145215 0.117969 7 1 0 -1.298768 -0.368631 -1.953817 8 1 0 0.770796 -1.305825 -1.536831 9 1 0 2.499324 -0.208137 0.096556 10 1 0 1.233997 0.001808 2.245719 11 1 0 -1.233997 -0.001808 2.245719 12 1 0 -2.499324 0.208137 0.096556 13 1 0 -0.770796 1.305825 -1.536831 14 1 0 1.298768 0.368631 -1.953817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489616 5.0361895 2.6555699 Standard basis: VSTO-3G (5D, 7F) There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 32 basis functions, 96 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.1417210536 Hartrees. NAtoms= 14 NActive= 14 NUniq= 7 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 16 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.674D+00 DiagD=T ESCF= 6.372089 Diff= 0.204D+01 RMSDP= 0.250D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 1.149447 Diff=-0.522D+01 RMSDP= 0.623D-02. It= 3 PL= 0.144D-01 DiagD=F ESCF= 0.788993 Diff=-0.360D+00 RMSDP= 0.271D-02. It= 4 PL= 0.173D-02 DiagD=F ESCF= 0.740289 Diff=-0.487D-01 RMSDP= 0.215D-03. It= 5 PL= 0.743D-03 DiagD=F ESCF= 0.753893 Diff= 0.136D-01 RMSDP= 0.893D-04. It= 6 PL= 0.329D-03 DiagD=F ESCF= 0.753843 Diff=-0.498D-04 RMSDP= 0.732D-04. It= 7 PL= 0.359D-04 DiagD=F ESCF= 0.753820 Diff=-0.230D-04 RMSDP= 0.431D-05. It= 8 PL= 0.151D-04 DiagD=F ESCF= 0.753830 Diff= 0.996D-05 RMSDP= 0.193D-05. It= 9 PL= 0.667D-05 DiagD=F ESCF= 0.753830 Diff=-0.233D-07 RMSDP= 0.174D-05. It= 10 PL= 0.451D-06 DiagD=F ESCF= 0.753830 Diff=-0.126D-07 RMSDP= 0.990D-07. Energy= 0.027703286594 NIter= 11. Dipole moment= 0.000000 0.000000 -0.169810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028251 0.000017870 -0.000003899 2 6 0.000031564 0.000011009 0.000003899 3 6 -0.000056357 -0.000032427 -0.000006705 4 6 0.000024692 -0.000064737 -0.000038461 5 6 -0.000035336 0.000059598 0.000038462 6 6 -0.000060444 -0.000023964 0.000006704 7 1 0.000006313 -0.000004714 0.000015044 8 1 0.000013798 -0.000002424 -0.000008218 9 1 -0.000016604 0.000018174 0.000010446 10 1 0.000022523 0.000021413 0.000008959 11 1 0.000030776 0.000004318 -0.000008959 12 1 0.000003904 -0.000024304 -0.000010446 13 1 0.000006684 0.000012312 0.000008218 14 1 0.000000234 0.000007876 -0.000015044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064737 RMS 0.000025818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050708 RMS 0.000017549 Search for a local minimum. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3710192E-06 0.1400081E-05 0.2649985 Update second derivatives using D2CorL and points 9 10 Trust test= 6.80D-01 RLast= 8.98D-03 DXMaxT set to 3.39D-01 RFO step: Lambda= 1.05992795D-08. Quartic linear search produced a step of -0.24144. Iteration 1 RMS(Cart)= 0.00039053 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87343 -0.00003 -0.00013 0.00007 -0.00006 2.87337 R2 2.80318 -0.00005 0.00004 -0.00020 -0.00016 2.80302 R3 2.12298 -0.00001 0.00003 -0.00006 -0.00003 2.12296 R4 2.12799 -0.00001 0.00006 -0.00010 -0.00003 2.12796 R5 2.80318 -0.00005 0.00004 -0.00020 -0.00016 2.80302 R6 2.12799 -0.00001 0.00006 -0.00010 -0.00003 2.12796 R7 2.12298 -0.00001 0.00003 -0.00006 -0.00003 2.12296 R8 2.53742 0.00003 0.00001 0.00005 0.00006 2.53748 R9 2.07921 0.00000 0.00001 -0.00002 -0.00001 2.07920 R10 2.73905 0.00001 0.00004 0.00002 0.00006 2.73912 R11 2.07812 0.00003 0.00002 0.00004 0.00006 2.07818 R12 2.53742 0.00003 0.00001 0.00005 0.00006 2.53748 R13 2.07812 0.00003 0.00002 0.00004 0.00006 2.07818 R14 2.07921 0.00000 0.00001 -0.00002 -0.00001 2.07920 A1 2.00052 0.00001 -0.00008 0.00007 -0.00002 2.00050 A2 1.90015 -0.00001 -0.00004 -0.00001 -0.00005 1.90010 A3 1.90857 0.00000 0.00005 -0.00006 -0.00001 1.90857 A4 1.90850 0.00000 0.00007 0.00005 0.00011 1.90861 A5 1.87922 -0.00001 0.00003 -0.00010 -0.00007 1.87915 A6 1.86193 0.00001 -0.00002 0.00006 0.00004 1.86198 A7 2.00052 0.00002 -0.00008 0.00007 -0.00002 2.00050 A8 1.90857 -0.00001 0.00005 -0.00006 -0.00001 1.90857 A9 1.90015 -0.00002 -0.00004 -0.00001 -0.00005 1.90010 A10 1.87922 0.00000 0.00003 -0.00010 -0.00007 1.87915 A11 1.90850 0.00001 0.00007 0.00004 0.00011 1.90861 A12 1.86193 0.00001 -0.00002 0.00006 0.00004 1.86198 A13 2.13844 -0.00001 -0.00004 -0.00005 -0.00010 2.13834 A14 2.02093 -0.00001 0.00002 -0.00003 -0.00001 2.02092 A15 2.12331 0.00001 0.00001 0.00008 0.00009 2.12340 A16 2.10346 -0.00001 -0.00004 0.00001 -0.00003 2.10343 A17 2.12914 0.00001 0.00000 0.00008 0.00007 2.12921 A18 2.05058 -0.00001 0.00005 -0.00009 -0.00004 2.05054 A19 2.10346 -0.00001 -0.00004 0.00001 -0.00003 2.10343 A20 2.05058 -0.00001 0.00005 -0.00009 -0.00004 2.05054 A21 2.12914 0.00001 0.00000 0.00008 0.00007 2.12921 A22 2.13844 -0.00001 -0.00004 -0.00006 -0.00010 2.13834 A23 2.02093 -0.00001 0.00002 -0.00003 -0.00001 2.02092 A24 2.12331 0.00001 0.00001 0.00008 0.00009 2.12340 D1 -0.43431 -0.00001 -0.00085 0.00013 -0.00071 -0.43502 D2 1.67736 -0.00001 -0.00083 0.00000 -0.00082 1.67653 D3 -2.57769 -0.00001 -0.00084 0.00003 -0.00081 -2.57849 D4 0.31442 0.00000 0.00052 -0.00019 0.00033 0.31474 D5 -2.86100 -0.00001 0.00010 -0.00023 -0.00013 -2.86113 D6 2.45328 -0.00001 0.00046 -0.00012 0.00033 2.45361 D7 0.31442 0.00000 0.00052 -0.00020 0.00033 0.31474 D8 -2.86100 -0.00001 0.00010 -0.00023 -0.00013 -2.86113 D9 -1.81332 0.00000 0.00049 -0.00009 0.00040 -1.81292 D10 -0.02939 0.00002 0.00020 0.00022 0.00042 -0.02896 D11 3.11380 -0.00002 -0.00035 0.00009 -0.00026 3.11354 D12 -3.13520 0.00003 0.00065 0.00026 0.00091 -3.13429 D13 -0.12851 -0.00002 -0.00058 -0.00024 -0.00082 -0.12933 D14 3.01156 0.00001 -0.00006 -0.00012 -0.00017 3.01138 D15 3.01156 0.00001 -0.00006 -0.00011 -0.00017 3.01138 D16 -0.02939 0.00001 0.00020 0.00022 0.00042 -0.02896 D17 -3.13520 0.00003 0.00065 0.00026 0.00091 -3.13429 D18 3.11380 -0.00002 -0.00035 0.00009 -0.00026 3.11354 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001203 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-7.884230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4834 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1234 -DE/DX = 0.0 ! ! R4 R(1,13) 1.1261 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4834 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,14) 1.1234 -DE/DX = 0.0 ! ! R8 R(3,4) 1.3427 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1003 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4494 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0997 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3427 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.6212 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.8705 -DE/DX = 0.0 ! ! A3 A(2,1,13) 109.3532 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.349 -DE/DX = 0.0 ! ! A5 A(6,1,13) 107.6715 -DE/DX = 0.0 ! ! A6 A(7,1,13) 106.6809 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6212 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.3532 -DE/DX = 0.0 ! ! A9 A(1,2,14) 108.8705 -DE/DX = 0.0 ! ! A10 A(3,2,8) 107.6715 -DE/DX = 0.0 ! ! A11 A(3,2,14) 109.349 -DE/DX = 0.0 ! ! A12 A(8,2,14) 106.6809 -DE/DX = 0.0 ! ! A13 A(2,3,4) 122.5234 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.7909 -DE/DX = 0.0 ! ! A15 A(4,3,9) 121.6565 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.5195 -DE/DX = 0.0 ! ! A17 A(3,4,10) 121.9906 -DE/DX = 0.0 ! ! A18 A(5,4,10) 117.4898 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5195 -DE/DX = 0.0 ! ! A20 A(4,5,11) 117.4898 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.9906 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5234 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.7909 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.6565 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -24.8842 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 96.1055 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -147.6906 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) 18.0147 -DE/DX = 0.0 ! ! D5 D(2,1,6,12) -163.9233 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 140.5626 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 18.0147 -DE/DX = 0.0 ! ! D8 D(1,2,3,9) -163.9233 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -103.8957 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -1.6837 -DE/DX = 0.0 ! ! D11 D(2,3,4,10) 178.4077 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) -179.6337 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) -7.3631 -DE/DX = 0.0 ! ! D14 D(3,4,5,11) 172.5495 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) 172.5495 -DE/DX = 0.0 ! ! D16 D(4,5,6,1) -1.6837 -DE/DX = 0.0 ! ! D17 D(4,5,6,12) -179.6337 -DE/DX = 0.0 ! ! D18 D(11,5,6,1) 178.4077 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045492 0.123510 0.021634 2 6 0 0.068422 -0.112440 1.519445 3 6 0 1.425020 0.106454 2.078139 4 6 0 2.369262 0.805671 1.428168 5 6 0 2.104450 1.354180 0.112911 6 6 0 0.969651 1.049662 -0.537060 7 1 0 -1.073098 0.515572 -0.207322 8 1 0 -0.639348 0.576239 2.060603 9 1 0 1.603802 -0.313109 3.079436 10 1 0 3.363907 0.984392 1.861837 11 1 0 2.863018 2.021888 -0.320758 12 1 0 0.752302 1.450606 -1.538357 13 1 0 0.053585 -0.859037 -0.519524 14 1 0 -0.263691 -1.160957 1.748401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520555 0.000000 3 C 2.528223 1.483378 0.000000 4 C 2.876582 2.478937 1.342744 0.000000 5 C 2.478937 2.876582 2.424988 1.449444 0.000000 6 C 1.483378 2.528223 2.817139 2.424988 1.342744 7 H 1.123435 2.163144 3.410470 3.822150 3.301912 8 H 2.171410 1.126085 2.117219 3.082912 3.453566 9 H 3.501566 2.198006 1.100269 2.136419 3.439589 10 H 3.968812 3.490057 2.139357 1.099695 2.186714 11 H 3.490057 3.968812 3.389902 2.186714 1.099695 12 H 2.198006 3.501566 3.916419 3.439589 2.136419 13 H 1.126085 2.171410 3.092064 3.453566 3.082912 14 H 2.163144 1.123435 2.137007 3.301912 3.822150 6 7 8 9 10 6 C 0.000000 7 H 2.137007 0.000000 8 H 3.092064 2.309828 0.000000 9 H 3.916419 4.319177 2.619290 0.000000 10 H 3.389902 4.918153 4.028914 2.502805 0.000000 11 H 2.139357 4.216024 4.475192 4.312674 2.467997 12 H 1.100269 2.445000 3.956478 5.015951 4.312674 13 H 2.117219 1.804560 3.032693 3.956478 4.475192 14 H 3.410470 2.700138 1.804560 2.445000 4.216024 11 12 13 14 11 H 0.000000 12 H 2.502805 0.000000 13 H 4.028914 2.619290 0.000000 14 H 4.918153 4.319177 2.309828 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723797 0.232679 -1.198872 2 6 0 0.723797 -0.232679 -1.198872 3 6 0 1.401064 -0.145215 0.117969 4 6 0 0.723797 -0.036600 1.272298 5 6 0 -0.723797 0.036600 1.272298 6 6 0 -1.401064 0.145215 0.117969 7 1 0 -1.298768 -0.368631 -1.953817 8 1 0 0.770796 -1.305825 -1.536831 9 1 0 2.499324 -0.208137 0.096556 10 1 0 1.233997 0.001808 2.245719 11 1 0 -1.233997 -0.001808 2.245719 12 1 0 -2.499324 0.208137 0.096556 13 1 0 -0.770796 1.305825 -1.536831 14 1 0 1.298768 0.368631 -1.953817 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489616 5.0361895 2.6555699 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42078 -1.15733 -1.15725 -0.87775 -0.83008 Alpha occ. eigenvalues -- -0.63837 -0.61856 -0.56625 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49096 -0.46147 -0.43086 -0.41919 -0.41666 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14004 0.14310 0.14805 Alpha virt. eigenvalues -- 0.15745 0.16058 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18116 0.19182 0.19183 0.21389 0.21445 Alpha virt. eigenvalues -- 0.22598 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129134 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129134 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154902 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140032 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140032 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154902 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913756 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912189 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877248 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872738 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872738 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877248 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912189 0.000000 14 H 0.000000 0.913756 Mulliken atomic charges: 1 1 C -0.129134 2 C -0.129134 3 C -0.154902 4 C -0.140032 5 C -0.140032 6 C -0.154902 7 H 0.086244 8 H 0.087811 9 H 0.122752 10 H 0.127262 11 H 0.127262 12 H 0.122752 13 H 0.087811 14 H 0.086244 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.044920 2 C 0.044920 3 C -0.032150 4 C -0.012770 5 C -0.012770 6 C -0.032150 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,1,B6,6,A5,5,D4,0 H,2,B7,1,A6,6,D5,0 H,3,B8,2,A7,1,D6,0 H,4,B9,3,A8,2,D7,0 H,5,B10,4,A9,3,D8,0 H,6,B11,1,A10,2,D9,0 H,1,B12,6,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 Variables: B1=1.52055539 B2=1.48337835 B3=1.34274422 B4=1.44944424 B5=1.48337835 B6=1.12343514 B7=1.12608502 B8=1.10026922 B9=1.09969451 B10=1.09969451 B11=1.10026922 B12=1.12608502 B13=1.12343514 A1=114.62122134 A2=122.52338302 A3=120.51948775 A4=114.62122134 A5=109.34903377 A6=109.35323414 A7=115.79088795 A8=121.99063718 A9=117.489815 A10=115.79088795 A11=107.67154123 A12=108.87053043 D1=18.01473102 D2=-1.68370972 D3=-24.88424838 D4=140.56263733 D5=96.10550037 D6=-163.9232975 D7=178.40771153 D8=172.54951311 D9=-163.9232975 D10=-103.89574333 D11=-147.69062408 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C6H8|PCUSER|15-Feb-2011|0||# opt am1 geom=c onnectivity||cyclohexadiene||0,1|C,-0.0454922527,0.123510396,0.0216337 542|C,0.0684217623,-0.1124403336,1.5194453411|C,1.4250196511,0.1064538 534,2.0781391916|C,2.3692624417,0.8056714189,1.4281681314|C,2.10444967 85,1.3541796141,0.112910911|C,0.9696506156,1.0496623395,-0.5370601244| H,-1.0730977924,0.515572201,-0.207322388|H,-0.6393476775,0.5762385295, 2.060602722|H,1.6038015471,-0.3131094658,3.0794363523|H,3.3639071953,0 .9843922105,1.8618370302|H,2.8630176825,2.0218875386,-0.3207580086|H,0 .7523021099,1.4506061924,-1.5383572847|H,0.0535850897,-0.8590372336,-0 .5195236194|H,-0.2636910083,-1.1609567638,1.7484014995||Version=IA32W- G03RevE.01|State=1-A|HF=0.0277033|RMSD=0.000e+000|RMSF=2.582e-005|Ther mal=0.|Dipole=-0.1529206,-0.0738281,0.|PG=C02 [X(C6H8)]||@ SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 15 12:13:46 2011.