From owner-chemistry@ccl.net Wed Mar 7 09:42:01 2012 From: "Jan Hein Hooijschuur j.h.hooijschuur : vu.nl" To: CCL Subject: CCL:G: Gaussian severe error 2070 Message-Id: <-46433-120307092227-26670-RXas2LdUfOhuJ7NBQRbQog-.-server.ccl.net> X-Original-From: "Jan Hein Hooijschuur" Date: Wed, 7 Mar 2012 09:22:26 -0500 Sent to CCL by: "Jan Hein Hooijschuur" [j.h.hooijschuur=vu.nl] Dear sir/madam, When performing calculations with Gaussian (GaussView 3.09) I always get a "Severe Error message 2070" message when doing 'Semiemperical calculations'. While the 'Hartree Fock' and 'DFT' causes no problem. I just try to calculate the IR and Raman spectra of water (and in this case toluene) as preparation of a student practicum course. Just below the log/output file is shown. Kind regards, Jan-Hein Hooijschuur VU University Amsterdam ----------------------------------------------------------------------------- Entering Link 1 = C:\G03W\l1.exe PID= 2196. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 07-Mar-2012 ********************************************* %chk=toluene_AM1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. Default route: MaxDisk=2000MB -------------------- # opt freq=raman am1 -------------------- 1/14=-1,18=50,26=3,38=1/1,3; 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(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; ------------------- Title Card Required ------------------- 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 4 B8 3 A7 2 D6 0 H 5 B9 4 A8 3 D7 0 H 6 B10 1 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 Variables: B1 1.4014 B2 1.4014 B3 1.4014 B4 1.4014 B5 1.4014 B6 1.07 B7 1.07 B8 1.07 B9 1.07 B10 1.07 B11 1.54 B12 1.07 B13 1.07 B14 1.07 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 109.47122 A12 109.47122 A13 109.47122 D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 -180. D8 -180. D9 -180. D10 90. D11 -150. D12 -30. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.4014 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.4014 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.4014 estimate D2E/DX2 ! ! R7 R(3,12) 1.54 estimate D2E/DX2 ! ! R8 R(4,5) 1.4014 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,6) 1.4014 estimate D2E/DX2 ! ! R11 R(5,10) 1.07 estimate D2E/DX2 ! ! R12 R(6,11) 1.07 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,10) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,10) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,11) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A22 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A23 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A24 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,11) 180.0 estimate D2E/DX2 ! ! D6 D(7,1,6,5) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D9 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D12 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D13 D(2,3,12,13) 90.0 estimate D2E/DX2 ! ! D14 D(2,3,12,14) -150.0 estimate D2E/DX2 ! ! D15 D(4,3,12,13) -90.0 estimate D2E/DX2 ! ! D16 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D18 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D19 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D20 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D21 D(10,5,6,1) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 70 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 1.401400 3 6 0 1.213648 0.000000 2.102100 4 6 0 2.427296 0.000000 1.401400 5 6 0 2.427296 0.000000 0.000000 6 6 0 1.213648 0.000000 -0.700700 7 1 0 -0.926647 0.000000 -0.535000 8 1 0 -0.926647 0.000000 1.936400 9 1 0 3.353943 0.000000 1.936400 10 1 0 3.353943 0.000000 -0.535000 11 1 0 1.213648 0.000000 -1.770700 12 6 0 1.213648 0.000000 3.642100 13 1 0 1.213648 -1.008806 3.998767 14 1 0 2.087299 0.504403 3.998767 15 1 0 0.339997 0.504403 3.998767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401400 0.000000 3 C 2.427296 1.401400 0.000000 4 C 2.802800 2.427296 1.401400 0.000000 5 C 2.427296 2.802800 2.427296 1.401400 0.000000 6 C 1.401400 2.427296 2.802800 2.427296 1.401400 7 H 1.070000 2.146700 3.396345 3.872800 3.396345 8 H 2.146700 1.070000 2.146700 3.396345 3.872800 9 H 3.872800 3.396345 2.146700 1.070000 2.146700 10 H 3.396345 3.872800 3.396345 2.146700 1.070000 11 H 2.146700 3.396345 3.872800 3.396345 2.146700 12 C 3.838989 2.548270 1.540000 2.548270 3.838989 13 H 4.298926 3.039234 2.148263 3.039234 4.298926 14 H 4.538874 3.370097 2.148263 2.667646 4.044769 15 H 4.044769 2.667646 2.148263 3.370097 4.538874 6 7 8 9 10 6 C 0.000000 7 H 2.146700 0.000000 8 H 3.396345 2.471400 0.000000 9 H 3.396345 4.942800 4.280590 0.000000 10 H 2.146700 4.280590 4.942800 2.471400 0.000000 11 H 1.070000 2.471400 4.280590 4.280590 2.471400 12 C 4.342800 4.693509 2.736837 2.736837 4.693509 13 H 4.806524 5.114058 3.138775 3.138775 5.114058 14 H 4.806524 5.467480 3.686686 2.472279 4.734327 15 H 4.806524 4.734327 2.472279 3.686686 5.467480 11 12 13 14 15 11 H 0.000000 12 C 5.412800 0.000000 13 H 5.856999 1.070000 0.000000 14 H 5.856999 1.070000 1.747303 0.000000 15 H 5.856999 1.070000 1.747303 1.747303 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -1.202124 1.213648 2 6 0 0.000000 0.199276 1.213648 3 6 0 0.000000 0.899976 0.000000 4 6 0 0.000000 0.199276 -1.213648 5 6 0 0.000000 -1.202124 -1.213648 6 6 0 0.000000 -1.902824 0.000000 7 1 0 0.000000 -1.737124 2.140295 8 1 0 0.000000 0.734276 2.140295 9 1 0 0.000000 0.734276 -2.140295 10 1 0 0.000000 -1.737124 -2.140295 11 1 0 0.000000 -2.972824 0.000000 12 6 0 0.000000 2.439976 0.000000 13 1 0 1.008806 2.796643 0.000000 14 1 0 -0.504403 2.796643 -0.873651 15 1 0 -0.504403 2.796643 0.873651 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4786611 2.5095421 1.7393815 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1349628232 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') 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: 18 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= 6.83D-01 DiagD=T ESCF= 69.840683 Diff= 2.65D+00 RMSDP= 2.36D-01. It= 2 PL= 5.36D-02 DiagD=T ESCF= 13.506726 Diff=-5.63D+00 RMSDP= 6.09D-03. It= 3 PL= 1.42D-02 DiagD=F ESCF= 9.299585 Diff=-4.21D-01 RMSDP= 2.62D-03. It= 4 PL= 1.45D-03 DiagD=F ESCF= 8.731716 Diff=-5.68D-02 RMSDP= 2.14D-04. It= 5 PL= 7.66D-04 DiagD=F ESCF= 8.888949 Diff= 1.57D-02 RMSDP= 9.81D-05. It= 6 PL= 4.46D-04 DiagD=F ESCF= 8.888216 Diff=-7.33D-05 RMSDP= 1.16D-04. It= 7 PL= 9.38D-05 DiagD=F ESCF= 8.887599 Diff=-6.17D-05 RMSDP= 1.06D-05. It= 8 PL= 5.23D-05 DiagD=F ESCF= 8.887953 Diff= 3.54D-05 RMSDP= 5.15D-06. It= 9 PL= 3.09D-05 DiagD=F ESCF= 8.887951 Diff=-1.85D-07 RMSDP= 6.57D-06. It= 10 PL= 3.01D-06 DiagD=F ESCF= 8.887949 Diff=-1.73D-07 RMSDP= 6.25D-07. It= 11 PL= 1.90D-06 DiagD=F ESCF= 8.887950 Diff= 1.03D-07 RMSDP= 2.82D-07. It= 12 PL= 1.21D-06 DiagD=F ESCF= 8.887950 Diff=-5.97D-10 RMSDP= 3.30D-07. It= 13 PL= 2.75D-07 DiagD=F ESCF= 8.887950 Diff=-4.77D-10 RMSDP= 3.70D-08. Energy= 0.032663254320 NIter= 14. Dipole moment= 0.009331 0.108240 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.44397 -1.22363 -1.15673 -1.02236 -0.85670 Alpha occ. eigenvalues -- -0.81393 -0.64389 -0.59152 -0.57968 -0.53439 Alpha occ. eigenvalues -- -0.52339 -0.50941 -0.48773 -0.47089 -0.43810 Alpha occ. eigenvalues -- -0.43659 -0.35327 -0.34529 Alpha virt. eigenvalues -- 0.01898 0.01996 0.10694 0.14157 0.14953 Alpha virt. eigenvalues -- 0.15325 0.15982 0.16459 0.16942 0.17411 Alpha virt. eigenvalues -- 0.17718 0.18381 0.19268 0.19484 0.20604 Alpha virt. eigenvalues -- 0.20907 0.21216 0.22679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125159 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127681 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.078811 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127681 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125159 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134414 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 C 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 15 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 0.871513 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870902 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870902 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871513 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.871945 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166920 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.916354 0.000000 0.000000 14 H 0.000000 0.920523 0.000000 15 H 0.000000 0.000000 0.920523 Mulliken atomic charges: 1 1 C -0.125159 2 C -0.127681 3 C -0.078811 4 C -0.127681 5 C -0.125159 6 C -0.134414 7 H 0.128487 8 H 0.129098 9 H 0.129098 10 H 0.128487 11 H 0.128055 12 C -0.166920 13 H 0.083646 14 H 0.079477 15 H 0.079477 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003328 2 C 0.001417 3 C -0.078811 4 C 0.001417 5 C 0.003328 6 C -0.006359 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.075680 13 H 0.000000 14 H 0.000000 15 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 0.024755522 -0.000100923 0.014469515 2 6 0.023242157 -0.000150628 -0.013401178 3 6 0.000000001 -0.000202527 0.028437872 4 6 -0.023242157 -0.000150628 -0.013401177 5 6 -0.024755523 -0.000100924 0.014469515 6 6 0.000000000 -0.000025162 0.027440842 7 1 -0.018338605 0.000018047 -0.010442506 8 1 -0.018367089 0.000066178 0.010704854 9 1 0.018367088 0.000066178 0.010704854 10 1 0.018338605 0.000018047 -0.010442506 11 1 0.000000000 0.000033427 -0.021094255 12 6 0.000000000 0.001398791 -0.069889185 13 1 0.000000000 -0.033345035 0.010177647 14 1 0.028586822 0.016237579 0.011132855 15 1 -0.028586822 0.016237580 0.011132855 ------------------------------------------------------------------- Cartesian Forces: Max 0.069889185 RMS 0.018497395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037445828 RMS 0.011229404 Search for a local minimum. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. RFO step: Lambda= 3.14748154D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03660218 RMS(Int)= 0.00014919 Iteration 2 RMS(Cart)= 0.00021937 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64826 -0.00720 0.00000 -0.01529 -0.01529 2.63298 R2 2.64826 -0.00657 0.00000 -0.01485 -0.01485 2.63341 R3 2.02201 0.02110 0.00000 0.05649 0.05649 2.07850 R4 2.64826 -0.00705 0.00000 -0.01478 -0.01479 2.63348 R5 2.02201 0.02126 0.00000 0.05658 0.05658 2.07859 R6 2.64826 -0.00705 0.00000 -0.01478 -0.01479 2.63348 R7 2.91018 -0.03745 0.00000 -0.12734 -0.12734 2.78284 R8 2.64826 -0.00720 0.00000 -0.01529 -0.01529 2.63298 R9 2.02201 0.02126 0.00000 0.05658 0.05658 2.07859 R10 2.64826 -0.00657 0.00000 -0.01485 -0.01485 2.63341 R11 2.02201 0.02110 0.00000 0.05649 0.05649 2.07850 R12 2.02201 0.02109 0.00000 0.05661 0.05661 2.07862 R13 2.02201 0.03483 0.00000 0.09310 0.09310 2.11510 R14 2.02201 0.03471 0.00000 0.09273 0.09275 2.11475 R15 2.02201 0.03471 0.00000 0.09273 0.09275 2.11475 A1 2.09440 0.00022 0.00000 0.00151 0.00151 2.09591 A2 2.09440 -0.00024 0.00000 -0.00092 -0.00092 2.09347 A3 2.09440 0.00002 0.00000 -0.00059 -0.00059 2.09380 A4 2.09440 -0.00080 0.00000 -0.00242 -0.00241 2.09198 A5 2.09440 0.00049 0.00000 0.00114 0.00113 2.09553 A6 2.09440 0.00031 0.00000 0.00128 0.00127 2.09566 A7 2.09440 0.00125 0.00000 0.00285 0.00283 2.09723 A8 2.09440 -0.00063 0.00000 -0.00142 -0.00146 2.09294 A9 2.09440 -0.00063 0.00000 -0.00143 -0.00146 2.09294 A10 2.09440 -0.00080 0.00000 -0.00242 -0.00241 2.09198 A11 2.09440 0.00031 0.00000 0.00128 0.00127 2.09566 A12 2.09440 0.00049 0.00000 0.00114 0.00113 2.09553 A13 2.09440 0.00022 0.00000 0.00151 0.00151 2.09591 A14 2.09440 -0.00024 0.00000 -0.00092 -0.00092 2.09347 A15 2.09440 0.00002 0.00000 -0.00059 -0.00059 2.09380 A16 2.09440 -0.00009 0.00000 -0.00104 -0.00105 2.09335 A17 2.09440 0.00004 0.00000 0.00052 0.00052 2.09492 A18 2.09440 0.00004 0.00000 0.00052 0.00052 2.09492 A19 1.91063 -0.00237 0.00000 -0.01186 -0.01188 1.89876 A20 1.91063 0.00004 0.00000 0.00147 0.00145 1.91208 A21 1.91063 -0.00015 0.00000 0.00143 0.00145 1.91208 A22 1.91063 0.00090 0.00000 0.00205 0.00249 1.91313 A23 1.91063 0.00052 0.00000 0.00197 0.00249 1.91313 A24 1.91063 0.00106 0.00000 0.00495 0.00394 1.91457 D1 0.00000 0.00003 0.00000 0.00230 0.00229 0.00229 D2 3.14159 -0.00007 0.00000 -0.00286 -0.00286 3.13873 D3 3.14159 0.00002 0.00000 0.00310 0.00310 -3.13849 D4 0.00000 -0.00001 0.00000 0.00102 0.00086 0.00086 D5 3.14159 0.00003 0.00000 0.00242 0.00242 -3.13917 D6 3.14159 -0.00001 0.00000 0.00022 0.00006 -3.14153 D7 0.00000 -0.00004 0.00000 -0.00567 -0.00547 -0.00547 D8 3.14159 0.00023 0.00000 0.00823 0.00824 -3.13335 D9 3.14159 0.00005 0.00000 -0.00051 -0.00031 3.14128 D10 0.00000 0.00004 0.00000 0.00572 0.00547 0.00547 D11 3.14159 -0.00005 0.00000 0.00040 0.00031 -3.14128 D12 3.14159 -0.00023 0.00000 -0.00818 -0.00824 3.13335 D13 1.57080 0.00002 0.00000 -0.00628 -0.00684 1.56396 D14 -2.61799 -0.00031 0.00000 -0.01014 -0.01014 -2.62814 D15 -1.57080 0.00029 0.00000 0.00762 0.00684 -1.56396 D16 0.00000 -0.00003 0.00000 -0.00240 -0.00229 -0.00229 D17 3.14159 -0.00002 0.00000 -0.00320 -0.00310 3.13849 D18 3.14159 0.00007 0.00000 0.00292 0.00286 -3.13873 D19 0.00000 0.00001 0.00000 -0.00097 -0.00086 -0.00086 D20 3.14159 -0.00003 0.00000 -0.00237 -0.00242 3.13917 D21 3.14159 0.00001 0.00000 -0.00017 -0.00006 3.14153 Item Value Threshold Converged? Maximum Force 0.037446 0.000450 NO RMS Force 0.011229 0.000300 NO Maximum Displacement 0.109793 0.001800 NO RMS Displacement 0.036673 0.001200 NO Predicted change in Energy=-1.068338D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007169 -0.001484 0.023622 2 6 0 0.005790 0.002617 1.416926 3 6 0 1.213648 0.007959 2.111983 4 6 0 2.421506 0.002617 1.416926 5 6 0 2.420127 -0.001484 0.023622 6 6 0 1.213648 -0.003016 -0.673779 7 1 0 -0.945330 -0.002748 -0.526389 8 1 0 -0.946704 0.006551 1.967024 9 1 0 3.374000 0.006551 1.967024 10 1 0 3.372626 -0.002748 -0.526389 11 1 0 1.213648 -0.003950 -1.773736 12 6 0 1.213648 0.001781 3.584586 13 1 0 1.213648 -1.059332 3.940667 14 1 0 2.128643 0.524450 3.961337 15 1 0 0.298653 0.524450 3.961337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.411832 1.393576 0.000000 4 C 2.787532 2.415715 1.393576 0.000000 5 C 2.412958 2.787532 2.411832 1.393311 0.000000 6 C 1.393543 2.414539 2.785784 2.414539 1.393543 7 H 1.099894 2.163592 3.409151 3.887426 3.410105 8 H 2.164890 1.099940 2.165210 3.412837 3.887470 9 H 3.887470 3.412837 2.165210 1.099940 2.164890 10 H 3.410105 3.887426 3.409151 2.163592 1.099894 11 H 2.164738 3.411639 3.885737 3.411639 2.164738 12 C 3.759796 2.481466 1.472616 2.481466 3.759796 13 H 4.232951 2.992645 2.117355 2.992645 4.232951 14 H 4.503649 3.354525 2.126990 2.613830 3.983362 15 H 3.983362 2.613830 2.126990 3.354525 4.503649 6 7 8 9 10 6 C 0.000000 7 H 2.164003 0.000000 8 H 3.411899 2.493430 0.000000 9 H 3.411899 4.987364 4.320704 0.000000 10 H 2.164003 4.317956 4.987364 2.493430 0.000000 11 H 1.099957 2.493404 4.319781 4.319781 2.493404 12 C 4.258368 4.643417 2.698824 2.698824 4.643417 13 H 4.733806 5.072686 3.114241 3.114241 5.072686 14 H 4.753918 5.465064 3.701792 2.407576 4.686695 15 H 4.753918 4.686695 2.407576 3.701792 5.465064 11 12 13 14 15 11 H 0.000000 12 C 5.358325 0.000000 13 H 5.811043 1.119265 0.000000 14 H 5.831593 1.119080 1.829210 0.000000 15 H 5.831593 1.119080 1.829210 1.829989 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001059 -1.184264 1.206479 2 6 0 -0.001059 0.209046 1.207858 3 6 0 -0.004354 0.904116 0.000000 4 6 0 -0.001059 0.209046 -1.207858 5 6 0 -0.001059 -1.184264 -1.206479 6 6 0 -0.001580 -1.881667 0.000000 7 1 0 -0.001414 -1.734276 2.158978 8 1 0 -0.003373 0.759153 2.160352 9 1 0 -0.003373 0.759153 -2.160352 10 1 0 -0.001414 -1.734276 -2.158978 11 1 0 -0.003884 -2.981621 0.000000 12 6 0 0.006159 2.376695 0.000000 13 1 0 1.068316 2.729650 0.000000 14 1 0 -0.515399 2.754982 -0.914995 15 1 0 -0.515399 2.754982 0.914995 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4858282 2.5870332 1.7788575 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.5747724282 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.86D-01 DiagD=T ESCF= 69.492193 Diff= 2.61D+00 RMSDP= 2.36D-01. It= 2 PL= 5.26D-02 DiagD=T ESCF= 10.787441 Diff=-5.87D+00 RMSDP= 5.83D-03. It= 3 PL= 1.42D-02 DiagD=F ESCF= 6.748004 Diff=-4.04D-01 RMSDP= 2.49D-03. It= 4 PL= 2.23D-03 DiagD=F ESCF= 6.218099 Diff=-5.30D-02 RMSDP= 1.96D-04. It= 5 PL= 1.10D-03 DiagD=F ESCF= 6.365246 Diff= 1.47D-02 RMSDP= 8.71D-05. It= 6 PL= 5.48D-04 DiagD=F ESCF= 6.364618 Diff=-6.28D-05 RMSDP= 8.58D-05. It= 7 PL= 8.41D-05 DiagD=F ESCF= 6.364221 Diff=-3.97D-05 RMSDP= 6.42D-06. It= 8 PL= 4.92D-05 DiagD=F ESCF= 6.364415 Diff= 1.95D-05 RMSDP= 3.48D-06. It= 9 PL= 2.96D-05 DiagD=F ESCF= 6.364415 Diff=-7.35D-08 RMSDP= 5.27D-06. It= 10 PL= 2.53D-06 DiagD=F ESCF= 6.364414 Diff=-9.96D-08 RMSDP= 3.18D-07. It= 11 PL= 1.35D-06 DiagD=F ESCF= 6.364414 Diff= 5.95D-08 RMSDP= 1.32D-07. It= 12 PL= 7.91D-07 DiagD=F ESCF= 6.364414 Diff=-1.53D-10 RMSDP= 1.34D-07. It= 13 PL= 2.02D-07 DiagD=F ESCF= 6.364414 Diff=-7.10D-11 RMSDP= 1.79D-08. Energy= 0.023389249863 NIter= 14. Dipole moment= 0.013829 0.095298 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002318241 -0.000113483 -0.001086452 2 6 -0.005375611 0.000411885 -0.005865496 3 6 0.000000000 -0.000807308 0.001956963 4 6 0.005375611 0.000411885 -0.005865496 5 6 0.002318243 -0.000113482 -0.001086452 6 6 0.000000000 0.000005518 -0.002420018 7 1 -0.000031174 -0.000017769 0.000016854 8 1 -0.000036277 -0.000076876 0.000024043 9 1 0.000036276 -0.000076876 0.000024043 10 1 0.000031173 -0.000017769 0.000016855 11 1 0.000000000 -0.000042694 0.000184816 12 6 -0.000000001 0.001418097 0.003751636 13 1 0.000000000 0.001406661 0.003167231 14 1 -0.001865290 -0.001193894 0.003590736 15 1 0.001865290 -0.001193894 0.003590736 ------------------------------------------------------------------- Cartesian Forces: Max 0.005865496 RMS 0.002181546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014098381 RMS 0.003011832 Search for a local minimum. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2740119E-02 0.6112889E-02 0.4482528 Update second derivatives using D2CorL and points 1 2 Trust test= 8.68D-01 RLast= 2.45D-01 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.53991562D-04. Quartic linear search produced a step of -0.10636. Iteration 1 RMS(Cart)= 0.01893553 RMS(Int)= 0.00011253 Iteration 2 RMS(Cart)= 0.00008740 RMS(Int)= 0.00005377 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 0.00219 0.00163 0.00120 0.00282 2.63580 R2 2.63341 0.00209 0.00158 0.00096 0.00254 2.63595 R3 2.07850 0.00002 -0.00601 0.00768 0.00167 2.08017 R4 2.63348 0.00920 0.00157 0.01267 0.01424 2.64771 R5 2.07859 0.00004 -0.00602 0.00784 0.00182 2.08041 R6 2.63348 0.00920 0.00157 0.01267 0.01424 2.64771 R7 2.78284 0.01410 0.01354 0.01698 0.03052 2.81336 R8 2.63298 0.00219 0.00163 0.00120 0.00282 2.63580 R9 2.07859 0.00004 -0.00602 0.00784 0.00182 2.08041 R10 2.63341 0.00209 0.00158 0.00096 0.00254 2.63595 R11 2.07850 0.00002 -0.00601 0.00768 0.00167 2.08017 R12 2.07862 -0.00018 -0.00602 0.00726 0.00124 2.07985 R13 2.11510 -0.00033 -0.00990 0.01201 0.00211 2.11721 R14 2.11475 -0.00087 -0.00986 0.01092 0.00108 2.11583 R15 2.11475 -0.00087 -0.00986 0.01092 0.00108 2.11583 A1 2.09591 0.00066 -0.00016 0.00102 0.00085 2.09676 A2 2.09347 -0.00036 0.00010 -0.00087 -0.00077 2.09271 A3 2.09380 -0.00030 0.00006 -0.00015 -0.00009 2.09372 A4 2.09198 0.00172 0.00026 0.00549 0.00576 2.09774 A5 2.09553 -0.00085 -0.00012 -0.00253 -0.00266 2.09287 A6 2.09566 -0.00086 -0.00013 -0.00294 -0.00308 2.09258 A7 2.09723 -0.00525 -0.00030 -0.01259 -0.01287 2.08436 A8 2.09294 0.00262 0.00015 0.00630 0.00645 2.09939 A9 2.09294 0.00262 0.00015 0.00630 0.00645 2.09939 A10 2.09198 0.00172 0.00026 0.00549 0.00576 2.09774 A11 2.09566 -0.00086 -0.00013 -0.00294 -0.00308 2.09258 A12 2.09553 -0.00085 -0.00012 -0.00253 -0.00266 2.09287 A13 2.09591 0.00066 -0.00016 0.00102 0.00085 2.09676 A14 2.09347 -0.00036 0.00010 -0.00087 -0.00077 2.09271 A15 2.09380 -0.00030 0.00006 -0.00015 -0.00009 2.09372 A16 2.09335 0.00049 0.00011 -0.00041 -0.00033 2.09302 A17 2.09492 -0.00025 -0.00006 0.00021 0.00016 2.09508 A18 2.09492 -0.00025 -0.00006 0.00021 0.00016 2.09508 A19 1.89876 0.00316 0.00126 0.01145 0.01255 1.91131 A20 1.91208 0.00469 -0.00015 0.02046 0.02014 1.93222 A21 1.91208 0.00460 -0.00015 0.02042 0.02014 1.93222 A22 1.91313 -0.00408 -0.00027 -0.01783 -0.01715 1.89598 A23 1.91313 -0.00425 -0.00027 -0.01790 -0.01715 1.89598 A24 1.91457 -0.00406 -0.00042 -0.01631 -0.01920 1.89537 D1 0.00229 -0.00010 -0.00024 -0.00287 -0.00314 -0.00085 D2 3.13873 0.00013 0.00030 0.00338 0.00367 -3.14079 D3 -3.13849 -0.00006 -0.00033 -0.00203 -0.00238 -3.14087 D4 0.00086 0.00001 -0.00009 -0.00001 -0.00049 0.00037 D5 -3.13917 -0.00004 -0.00026 -0.00125 -0.00150 -3.14068 D6 -3.14153 -0.00003 -0.00001 -0.00085 -0.00126 3.14039 D7 -0.00547 0.00021 0.00058 0.00582 0.00678 0.00131 D8 -3.13335 0.00005 -0.00088 0.00547 0.00459 -3.12877 D9 3.14128 -0.00002 0.00003 -0.00043 -0.00003 3.14125 D10 0.00547 -0.00021 -0.00058 -0.00581 -0.00678 -0.00131 D11 -3.14128 0.00002 -0.00003 0.00042 0.00003 -3.14125 D12 3.13335 -0.00005 0.00088 -0.00546 -0.00459 3.12877 D13 1.56396 0.00012 0.00073 0.00162 0.00103 1.56499 D14 -2.62814 -0.00014 0.00108 -0.00098 0.00006 -2.62808 D15 -1.56396 0.00003 -0.00073 0.00142 -0.00103 -1.56499 D16 -0.00229 0.00010 0.00024 0.00286 0.00314 0.00085 D17 3.13849 0.00006 0.00033 0.00202 0.00238 3.14087 D18 -3.13873 -0.00013 -0.00030 -0.00337 -0.00367 3.14079 D19 -0.00086 -0.00001 0.00009 0.00002 0.00049 -0.00037 D20 3.13917 0.00004 0.00026 0.00125 0.00150 3.14068 D21 3.14153 0.00003 0.00001 0.00086 0.00126 -3.14039 Item Value Threshold Converged? Maximum Force 0.014098 0.000450 NO RMS Force 0.003012 0.000300 NO Maximum Displacement 0.073506 0.001800 NO RMS Displacement 0.018946 0.001200 NO Predicted change in Energy=-6.490504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006120 -0.000937 0.011396 2 6 0 0.003783 0.007062 1.406175 3 6 0 1.213648 0.010314 2.112804 4 6 0 2.423513 0.007062 1.406175 5 6 0 2.421176 -0.000937 0.011396 6 6 0 1.213648 -0.004717 -0.686867 7 1 0 -0.947187 -0.002773 -0.538979 8 1 0 -0.951385 0.009258 1.953566 9 1 0 3.378681 0.009258 1.953566 10 1 0 3.374483 -0.002773 -0.538979 11 1 0 1.213648 -0.010155 -1.787465 12 6 0 1.213648 0.002360 3.601550 13 1 0 1.213648 -1.055677 3.970079 14 1 0 2.122880 0.520012 4.000235 15 1 0 0.304416 0.520012 4.000235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394804 0.000000 3 C 2.423668 1.401109 0.000000 4 C 2.790924 2.419729 1.401109 0.000000 5 C 2.415055 2.790924 2.423668 1.394804 0.000000 6 C 1.394887 2.417589 2.799712 2.417589 1.394887 7 H 1.100777 2.165194 3.420721 3.891701 3.413031 8 H 2.165397 1.100903 2.170881 3.419002 3.891824 9 H 3.891824 3.419002 2.170881 1.100903 2.165397 10 H 3.413031 3.891701 3.420721 2.165194 1.100777 11 H 2.166590 3.415173 3.900323 3.415173 2.166590 12 C 3.787788 2.506684 1.488767 2.506684 3.787788 13 H 4.271038 3.027670 2.141449 3.027670 4.271038 14 H 4.545645 3.388633 2.156128 2.661323 4.033757 15 H 4.033757 2.661323 2.156128 3.388633 4.545645 6 7 8 9 10 6 C 0.000000 7 H 2.165890 0.000000 8 H 3.414594 2.492578 0.000000 9 H 3.414594 4.992600 4.330066 0.000000 10 H 2.165890 4.321669 4.992600 2.492578 0.000000 11 H 1.100612 2.495592 4.322390 4.322390 2.495592 12 C 4.288423 4.670462 2.720894 2.720894 4.670462 13 H 4.774061 5.109737 3.144483 3.144483 5.109737 14 H 4.803225 5.504823 3.728381 2.454946 4.737539 15 H 4.803225 4.737539 2.454946 3.728381 5.504823 11 12 13 14 15 11 H 0.000000 12 C 5.389029 0.000000 13 H 5.851703 1.120382 0.000000 14 H 5.882623 1.119650 1.819452 0.000000 15 H 5.882623 1.119650 1.819452 1.818464 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003733 -1.192363 1.207528 2 6 0 -0.003733 0.202439 1.209865 3 6 0 -0.002932 0.909075 0.000000 4 6 0 -0.003733 0.202439 -1.209865 5 6 0 -0.003733 -1.192363 -1.207528 6 6 0 -0.003957 -1.890636 0.000000 7 1 0 -0.005053 -1.742740 2.160835 8 1 0 -0.002789 0.749834 2.165033 9 1 0 -0.002789 0.749834 -2.165033 10 1 0 -0.005053 -1.742740 -2.160835 11 1 0 -0.004831 -2.991247 0.000000 12 6 0 0.013559 2.397751 0.000000 13 1 0 1.073692 2.760206 0.000000 14 1 0 -0.501798 2.799398 -0.909232 15 1 0 -0.501798 2.799398 0.909232 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4741279 2.5497937 1.7597661 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.0184385023 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.85D-01 DiagD=T ESCF= 69.138286 Diff= 2.58D+00 RMSDP= 2.36D-01. It= 2 PL= 5.21D-02 DiagD=T ESCF= 10.685380 Diff=-5.85D+00 RMSDP= 5.87D-03. It= 3 PL= 1.48D-02 DiagD=F ESCF= 6.612363 Diff=-4.07D-01 RMSDP= 2.53D-03. It= 4 PL= 2.29D-03 DiagD=F ESCF= 6.070330 Diff=-5.42D-02 RMSDP= 1.99D-04. It= 5 PL= 1.12D-03 DiagD=F ESCF= 6.221496 Diff= 1.51D-02 RMSDP= 8.80D-05. It= 6 PL= 5.57D-04 DiagD=F ESCF= 6.220859 Diff=-6.37D-05 RMSDP= 8.72D-05. It= 7 PL= 9.09D-05 DiagD=F ESCF= 6.220454 Diff=-4.05D-05 RMSDP= 6.79D-06. It= 8 PL= 5.28D-05 DiagD=F ESCF= 6.220653 Diff= 1.99D-05 RMSDP= 3.71D-06. It= 9 PL= 3.17D-05 DiagD=F ESCF= 6.220652 Diff=-8.24D-08 RMSDP= 5.67D-06. It= 10 PL= 2.58D-06 DiagD=F ESCF= 6.220651 Diff=-1.14D-07 RMSDP= 3.31D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.220652 Diff= 6.82D-08 RMSDP= 1.35D-07. It= 12 PL= 7.94D-07 DiagD=F ESCF= 6.220652 Diff=-1.59D-10 RMSDP= 1.36D-07. It= 13 PL= 2.00D-07 DiagD=F ESCF= 6.220652 Diff=-8.19D-11 RMSDP= 1.84D-08. Energy= 0.022860922817 NIter= 14. Dipole moment= 0.016633 0.102599 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113943 0.000125290 0.000873843 2 6 0.001499923 -0.000177429 -0.000428129 3 6 0.000000000 0.000042779 0.004723691 4 6 -0.001499923 -0.000177429 -0.000428130 5 6 0.000113944 0.000125290 0.000873842 6 6 0.000000001 -0.000024312 -0.000560024 7 1 0.000585303 -0.000038208 0.000429544 8 1 0.000848962 0.000108025 -0.000155522 9 1 -0.000848962 0.000108025 -0.000155521 10 1 -0.000585304 -0.000038208 0.000429545 11 1 0.000000000 0.000000554 0.000765420 12 6 0.000000000 0.000659529 -0.006194218 13 1 0.000000000 0.001363540 0.000237196 14 1 -0.001388442 -0.001038722 -0.000205769 15 1 0.001388442 -0.001038722 -0.000205768 ------------------------------------------------------------------- Cartesian Forces: Max 0.006194218 RMS 0.001325947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006368178 RMS 0.001074712 Search for a local minimum. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.2220831E-03 0.5221618E-03 0.4253146 Update second derivatives using D2CorL and points 2 3 Trust test= 8.14D-01 RLast= 6.22D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 1.42029150D-05. Quartic linear search produced a step of -0.15079. Iteration 1 RMS(Cart)= 0.00291290 RMS(Int)= 0.00000806 Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63580 -0.00141 -0.00043 -0.00131 -0.00173 2.63407 R2 2.63595 -0.00061 -0.00038 -0.00013 -0.00051 2.63545 R3 2.08017 -0.00072 -0.00025 -0.00117 -0.00142 2.07875 R4 2.64771 -0.00229 -0.00215 -0.00007 -0.00222 2.64549 R5 2.08041 -0.00081 -0.00027 -0.00132 -0.00159 2.07881 R6 2.64771 -0.00229 -0.00215 -0.00007 -0.00222 2.64549 R7 2.81336 -0.00637 -0.00460 -0.00709 -0.01169 2.80167 R8 2.63580 -0.00141 -0.00043 -0.00131 -0.00173 2.63407 R9 2.08041 -0.00081 -0.00027 -0.00132 -0.00159 2.07881 R10 2.63595 -0.00061 -0.00038 -0.00013 -0.00051 2.63545 R11 2.08017 -0.00072 -0.00025 -0.00117 -0.00142 2.07875 R12 2.07985 -0.00077 -0.00019 -0.00134 -0.00153 2.07833 R13 2.11721 -0.00121 -0.00032 -0.00212 -0.00244 2.11478 R14 2.11583 -0.00168 -0.00016 -0.00321 -0.00337 2.11246 R15 2.11583 -0.00168 -0.00016 -0.00321 -0.00337 2.11246 A1 2.09676 -0.00012 -0.00013 0.00010 -0.00002 2.09673 A2 2.09271 -0.00002 0.00012 -0.00044 -0.00032 2.09239 A3 2.09372 0.00014 0.00001 0.00034 0.00035 2.09407 A4 2.09774 0.00044 -0.00087 0.00242 0.00155 2.09929 A5 2.09287 0.00008 0.00040 0.00005 0.00045 2.09332 A6 2.09258 -0.00052 0.00047 -0.00247 -0.00201 2.09057 A7 2.08436 -0.00005 0.00194 -0.00369 -0.00175 2.08260 A8 2.09939 0.00002 -0.00097 0.00184 0.00087 2.10026 A9 2.09939 0.00002 -0.00097 0.00184 0.00087 2.10026 A10 2.09774 0.00044 -0.00087 0.00242 0.00155 2.09929 A11 2.09258 -0.00052 0.00047 -0.00247 -0.00201 2.09057 A12 2.09287 0.00008 0.00040 0.00005 0.00045 2.09332 A13 2.09676 -0.00012 -0.00013 0.00010 -0.00002 2.09673 A14 2.09271 -0.00002 0.00012 -0.00044 -0.00032 2.09239 A15 2.09372 0.00014 0.00001 0.00034 0.00035 2.09407 A16 2.09302 -0.00059 0.00005 -0.00136 -0.00131 2.09171 A17 2.09508 0.00029 -0.00002 0.00068 0.00065 2.09574 A18 2.09508 0.00029 -0.00002 0.00068 0.00065 2.09574 A19 1.91131 0.00071 -0.00189 0.00586 0.00399 1.91530 A20 1.93222 0.00045 -0.00304 0.00639 0.00337 1.93558 A21 1.93222 0.00041 -0.00304 0.00638 0.00337 1.93558 A22 1.89598 -0.00066 0.00259 -0.00737 -0.00423 1.89175 A23 1.89598 -0.00074 0.00259 -0.00740 -0.00423 1.89175 A24 1.89537 -0.00022 0.00289 -0.00446 -0.00264 1.89274 D1 -0.00085 0.00004 0.00047 0.00108 0.00156 0.00071 D2 -3.14079 -0.00009 -0.00055 -0.00248 -0.00303 3.13936 D3 -3.14087 -0.00004 0.00036 -0.00154 -0.00118 3.14113 D4 0.00037 -0.00005 0.00007 -0.00162 -0.00173 -0.00136 D5 -3.14068 0.00000 0.00023 -0.00029 -0.00007 -3.14074 D6 3.14039 0.00003 0.00019 0.00100 0.00101 3.14140 D7 0.00131 -0.00003 -0.00102 -0.00053 -0.00137 -0.00006 D8 -3.12877 -0.00002 -0.00069 0.00026 -0.00044 -3.12920 D9 3.14125 0.00010 0.00000 0.00303 0.00321 -3.13872 D10 -0.00131 0.00003 0.00102 0.00053 0.00137 0.00006 D11 -3.14125 -0.00010 0.00000 -0.00303 -0.00321 3.13872 D12 3.12877 0.00002 0.00069 -0.00026 0.00044 3.12920 D13 1.56499 0.00003 -0.00016 0.00035 -0.00048 1.56451 D14 -2.62808 -0.00006 -0.00001 -0.00105 -0.00106 -2.62914 D15 -1.56499 0.00004 0.00016 0.00118 0.00048 -1.56451 D16 0.00085 -0.00004 -0.00047 -0.00108 -0.00156 -0.00071 D17 3.14087 0.00004 -0.00036 0.00154 0.00118 -3.14113 D18 3.14079 0.00009 0.00055 0.00248 0.00303 -3.13936 D19 -0.00037 0.00005 -0.00007 0.00162 0.00173 0.00136 D20 3.14068 0.00000 -0.00023 0.00029 0.00007 3.14074 D21 -3.14039 -0.00003 -0.00019 -0.00100 -0.00101 -3.14140 Item Value Threshold Converged? Maximum Force 0.006368 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.010314 0.001800 NO RMS Displacement 0.002882 0.001200 NO Predicted change in Energy=-6.464810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006809 -0.000532 0.012574 2 6 0 0.005417 0.006724 1.406442 3 6 0 1.213648 0.010440 2.113536 4 6 0 2.421879 0.006724 1.406442 5 6 0 2.420487 -0.000532 0.012574 6 6 0 1.213648 -0.004990 -0.686340 7 1 0 -0.946397 -0.003855 -0.536465 8 1 0 -0.948400 0.012349 1.954470 9 1 0 3.375696 0.012349 1.954470 10 1 0 3.373693 -0.003855 -0.536465 11 1 0 1.213648 -0.009906 -1.786133 12 6 0 1.213648 0.002301 3.596092 13 1 0 1.213648 -1.053096 3.968251 14 1 0 2.120571 0.517863 3.997728 15 1 0 0.306725 0.517863 3.997728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393887 0.000000 3 C 2.422936 1.399935 0.000000 4 C 2.788455 2.416462 1.399935 0.000000 5 C 2.413679 2.788455 2.422936 1.393887 0.000000 6 C 1.394619 2.416546 2.799918 2.416546 1.394619 7 H 1.100026 2.163550 3.418845 3.888480 3.411358 8 H 2.164151 1.100061 2.167893 3.414550 3.888513 9 H 3.888513 3.414550 2.167893 1.100061 2.164151 10 H 3.411358 3.888480 3.418845 2.163550 1.100026 11 H 2.166078 3.413595 3.899721 3.413595 2.166078 12 C 3.781278 2.500881 1.482578 2.500881 3.781278 13 H 4.267521 3.024220 2.138008 3.024220 4.267521 14 H 4.540724 3.383770 2.151782 2.658348 4.029905 15 H 4.029905 2.658348 2.151782 3.383770 4.540724 6 7 8 9 10 6 C 0.000000 7 H 2.165239 0.000000 8 H 3.413009 2.490988 0.000000 9 H 3.413009 4.988538 4.324097 0.000000 10 H 2.165239 4.320090 4.988538 2.490988 0.000000 11 H 1.099803 2.495496 4.320539 4.320539 2.495496 12 C 4.282438 4.663031 2.714678 2.714678 4.663031 13 H 4.771137 5.104818 3.140850 3.140850 5.104818 14 H 4.799623 5.498853 3.721429 2.450671 4.733013 15 H 4.799623 4.733013 2.450671 3.721429 5.498853 11 12 13 14 15 11 H 0.000000 12 C 5.382238 0.000000 13 H 5.848177 1.119092 0.000000 14 H 5.878273 1.117866 1.814191 0.000000 15 H 5.878273 1.117866 1.814191 1.813845 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003458 -1.191054 1.206839 2 6 0 -0.003458 0.202833 1.208231 3 6 0 -0.003493 0.909936 0.000000 4 6 0 -0.003458 0.202833 -1.208231 5 6 0 -0.003458 -1.191054 -1.206839 6 6 0 -0.002637 -1.889982 0.000000 7 1 0 -0.002992 -1.740103 2.160045 8 1 0 -0.006230 0.750883 2.162048 9 1 0 -0.006230 0.750883 -2.162048 10 1 0 -0.002992 -1.740103 -2.160045 11 1 0 -0.003446 -2.989785 0.000000 12 6 0 0.012362 2.392430 0.000000 13 1 0 1.069683 2.759091 0.000000 14 1 0 -0.501102 2.796744 -0.906923 15 1 0 -0.501102 2.796744 0.906923 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4851762 2.5557099 1.7636041 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1589605059 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.657703 Diff= 2.53D+00 RMSDP= 2.36D-01. It= 2 PL= 5.18D-02 DiagD=T ESCF= 10.623656 Diff=-5.80D+00 RMSDP= 5.84D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587129 Diff=-4.04D-01 RMSDP= 2.51D-03. It= 4 PL= 2.26D-03 DiagD=F ESCF= 6.051873 Diff=-5.35D-02 RMSDP= 1.97D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.200973 Diff= 1.49D-02 RMSDP= 8.71D-05. It= 6 PL= 5.50D-04 DiagD=F ESCF= 6.200349 Diff=-6.25D-05 RMSDP= 8.62D-05. It= 7 PL= 8.82D-05 DiagD=F ESCF= 6.199951 Diff=-3.97D-05 RMSDP= 6.65D-06. It= 8 PL= 5.13D-05 DiagD=F ESCF= 6.200147 Diff= 1.95D-05 RMSDP= 3.61D-06. It= 9 PL= 3.08D-05 DiagD=F ESCF= 6.200146 Diff=-7.88D-08 RMSDP= 5.51D-06. It= 10 PL= 2.55D-06 DiagD=F ESCF= 6.200145 Diff=-1.08D-07 RMSDP= 3.28D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.200146 Diff= 6.46D-08 RMSDP= 1.34D-07. It= 12 PL= 7.86D-07 DiagD=F ESCF= 6.200146 Diff=-1.59D-10 RMSDP= 1.35D-07. It= 13 PL= 2.05D-07 DiagD=F ESCF= 6.200146 Diff=-8.47D-11 RMSDP= 1.84D-08. Energy= 0.022785561769 NIter= 14. Dipole moment= 0.015674 0.102473 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218847 -0.000194881 0.000178698 2 6 0.000099060 0.000227125 -0.000408297 3 6 0.000000000 -0.000161718 0.001457225 4 6 -0.000099060 0.000227125 -0.000408298 5 6 0.000218846 -0.000194881 0.000178697 6 6 0.000000000 0.000145949 -0.000483905 7 1 0.000120183 0.000057597 0.000098857 8 1 0.000117068 -0.000061372 0.000055060 9 1 -0.000117068 -0.000061372 0.000055060 10 1 -0.000120182 0.000057597 0.000098857 11 1 0.000000000 -0.000038802 0.000231416 12 6 0.000000001 0.000398470 -0.001670204 13 1 0.000000000 0.000043837 0.000341852 14 1 -0.000088206 -0.000222338 0.000137491 15 1 0.000088205 -0.000222337 0.000137491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670204 RMS 0.000379106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001053341 RMS 0.000188234 Search for a local minimum. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 -0.2100638E-04 0.2759722E-04 0.7611775 Update second derivatives using D2CorL and points 3 4 Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 4.24D-01 RFO step: Lambda= 2.10641818D-06. Quartic linear search produced a step of 0.19312. Iteration 1 RMS(Cart)= 0.00382894 RMS(Int)= 0.00001748 Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00001082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63407 -0.00015 -0.00033 -0.00002 -0.00035 2.63371 R2 2.63545 0.00011 -0.00010 0.00064 0.00054 2.63599 R3 2.07875 -0.00015 -0.00027 -0.00024 -0.00052 2.07823 R4 2.64549 -0.00005 -0.00043 0.00068 0.00026 2.64575 R5 2.07881 -0.00007 -0.00031 0.00016 -0.00015 2.07866 R6 2.64549 -0.00005 -0.00043 0.00068 0.00026 2.64575 R7 2.80167 -0.00105 -0.00226 -0.00237 -0.00463 2.79704 R8 2.63407 -0.00015 -0.00033 -0.00002 -0.00035 2.63371 R9 2.07881 -0.00007 -0.00031 0.00016 -0.00015 2.07866 R10 2.63545 0.00011 -0.00010 0.00064 0.00054 2.63599 R11 2.07875 -0.00015 -0.00027 -0.00024 -0.00052 2.07823 R12 2.07833 -0.00023 -0.00029 -0.00057 -0.00086 2.07746 R13 2.11478 0.00007 -0.00047 0.00106 0.00059 2.11537 R14 2.11246 -0.00012 -0.00065 0.00042 -0.00024 2.11222 R15 2.11246 -0.00012 -0.00065 0.00042 -0.00024 2.11222 A1 2.09673 0.00001 0.00000 0.00015 0.00014 2.09687 A2 2.09239 -0.00003 -0.00006 -0.00026 -0.00034 2.09204 A3 2.09407 0.00002 0.00007 0.00012 0.00016 2.09423 A4 2.09929 0.00017 0.00030 0.00086 0.00115 2.10044 A5 2.09332 0.00002 0.00009 0.00039 0.00045 2.09376 A6 2.09057 -0.00020 -0.00039 -0.00121 -0.00163 2.08895 A7 2.08260 -0.00021 -0.00034 -0.00137 -0.00171 2.08089 A8 2.10026 0.00011 0.00017 0.00074 0.00089 2.10114 A9 2.10026 0.00011 0.00017 0.00074 0.00089 2.10114 A10 2.09929 0.00017 0.00030 0.00086 0.00115 2.10044 A11 2.09057 -0.00020 -0.00039 -0.00121 -0.00163 2.08895 A12 2.09332 0.00002 0.00009 0.00039 0.00045 2.09376 A13 2.09673 0.00001 0.00000 0.00015 0.00014 2.09687 A14 2.09239 -0.00003 -0.00006 -0.00026 -0.00034 2.09204 A15 2.09407 0.00002 0.00007 0.00012 0.00016 2.09423 A16 2.09171 -0.00015 -0.00025 -0.00064 -0.00089 2.09082 A17 2.09574 0.00008 0.00013 0.00033 0.00043 2.09617 A18 2.09574 0.00008 0.00013 0.00033 0.00043 2.09617 A19 1.91530 0.00032 0.00077 0.00239 0.00316 1.91845 A20 1.93558 0.00022 0.00065 0.00159 0.00223 1.93782 A21 1.93558 0.00020 0.00065 0.00161 0.00223 1.93782 A22 1.89175 -0.00036 -0.00082 -0.00278 -0.00471 1.88704 A23 1.89175 -0.00039 -0.00082 -0.00273 -0.00471 1.88704 A24 1.89274 -0.00003 -0.00051 -0.00031 0.00142 1.89416 D1 0.00071 -0.00008 0.00030 -0.00730 -0.00700 -0.00629 D2 3.13936 0.00006 -0.00059 0.00560 0.00501 -3.13881 D3 3.14113 0.00005 -0.00023 0.00421 0.00398 -3.13807 D4 -0.00136 0.00008 -0.00033 0.00663 0.00668 0.00532 D5 -3.14074 -0.00004 -0.00001 -0.00278 -0.00279 3.13965 D6 3.14140 -0.00005 0.00020 -0.00489 -0.00432 3.13708 D7 -0.00006 0.00009 -0.00026 0.00787 0.00723 0.00717 D8 -3.12920 -0.00002 -0.00008 -0.00255 -0.00263 -3.13183 D9 -3.13872 -0.00005 0.00062 -0.00501 -0.00476 3.13971 D10 0.00006 -0.00009 0.00026 -0.00787 -0.00723 -0.00717 D11 3.13872 0.00005 -0.00062 0.00501 0.00476 -3.13971 D12 3.12920 0.00002 0.00008 0.00255 0.00263 3.13183 D13 1.56451 0.00007 -0.00009 0.00369 0.00498 1.56948 D14 -2.62914 -0.00003 -0.00020 0.00278 0.00257 -2.62656 D15 -1.56451 -0.00004 0.00009 -0.00682 -0.00498 -1.56948 D16 -0.00071 0.00008 -0.00030 0.00730 0.00700 0.00629 D17 -3.14113 -0.00005 0.00023 -0.00421 -0.00398 3.13807 D18 -3.13936 -0.00006 0.00059 -0.00560 -0.00501 3.13881 D19 0.00136 -0.00008 0.00033 -0.00663 -0.00668 -0.00532 D20 3.14074 0.00004 0.00001 0.00278 0.00279 -3.13965 D21 -3.14140 0.00005 -0.00020 0.00489 0.00432 -3.13708 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.013738 0.001800 NO RMS Displacement 0.003770 0.001200 NO Predicted change in Energy=-8.445492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006872 -0.001951 0.012298 2 6 0 0.005904 0.006820 1.405969 3 6 0 1.213648 0.006895 2.114175 4 6 0 2.421392 0.006820 1.405969 5 6 0 2.420424 -0.001951 0.012298 6 6 0 1.213648 -0.003136 -0.687311 7 1 0 -0.946425 0.001414 -0.536032 8 1 0 -0.947423 0.005080 1.954718 9 1 0 3.374719 0.005080 1.954718 10 1 0 3.373721 0.001414 -0.536032 11 1 0 1.213648 -0.011905 -1.786621 12 6 0 1.213648 0.003742 3.594302 13 1 0 1.213648 -1.049502 3.973436 14 1 0 2.120930 0.517965 3.996484 15 1 0 0.306366 0.517965 3.996484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393700 0.000000 3 C 2.423690 1.400072 0.000000 4 C 2.787885 2.415488 1.400072 0.000000 5 C 2.413552 2.787885 2.423690 1.393700 0.000000 6 C 1.394905 2.416726 2.801504 2.416726 1.394905 7 H 1.099751 2.162944 3.418997 3.887620 3.411209 8 H 2.164191 1.099982 2.166946 3.413216 3.887858 9 H 3.887858 3.413216 2.166946 1.099982 2.164191 10 H 3.411209 3.887620 3.418997 2.162944 1.099751 11 H 2.166222 3.413449 3.900842 3.413449 2.166222 12 C 3.779827 2.499491 1.480130 2.499491 3.779827 13 H 4.271333 3.027597 2.138417 3.027597 4.271333 14 H 4.540187 3.383101 2.151149 2.657502 4.029113 15 H 4.029113 2.657502 2.151149 3.383101 4.540187 6 7 8 9 10 6 C 0.000000 7 H 2.165369 0.000000 8 H 3.413299 2.490752 0.000000 9 H 3.413299 4.987598 4.322141 0.000000 10 H 2.165369 4.320146 4.987598 2.490752 0.000000 11 H 1.099346 2.496010 4.320664 4.320664 2.496010 12 C 4.281618 4.661070 2.712649 2.712649 4.661070 13 H 4.776760 5.109368 3.139680 3.139680 5.109368 14 H 4.799234 5.497199 3.721109 2.450275 4.730752 15 H 4.799234 4.730752 2.450275 3.721109 5.497199 11 12 13 14 15 11 H 0.000000 12 C 5.380946 0.000000 13 H 5.852766 1.119404 0.000000 14 H 5.877775 1.117738 1.811255 0.000000 15 H 5.877775 1.117738 1.811255 1.814565 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003725 -1.190970 1.206776 2 6 0 -0.003725 0.202730 1.207744 3 6 0 0.000656 0.910922 0.000000 4 6 0 -0.003725 0.202730 -1.207744 5 6 0 -0.003725 -1.190970 -1.206776 6 6 0 -0.006943 -1.890572 0.000000 7 1 0 -0.010541 -1.739267 2.160073 8 1 0 0.001468 0.751456 2.161071 9 1 0 0.001468 0.751456 -2.161071 10 1 0 -0.010541 -1.739267 -2.160073 11 1 0 -0.005093 -2.989916 0.000000 12 6 0 0.013124 2.390999 0.000000 13 1 0 1.068733 2.763498 0.000000 14 1 0 -0.498557 2.796410 -0.907282 15 1 0 -0.498557 2.796410 0.907282 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4879729 2.5560853 1.7639724 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1756481502 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.807028 Diff= 2.54D+00 RMSDP= 2.36D-01. It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.638327 Diff=-5.82D+00 RMSDP= 5.85D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.590956 Diff=-4.05D-01 RMSDP= 2.51D-03. It= 4 PL= 2.26D-03 DiagD=F ESCF= 6.053839 Diff=-5.37D-02 RMSDP= 1.98D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.203445 Diff= 1.50D-02 RMSDP= 8.79D-05. It= 6 PL= 5.52D-04 DiagD=F ESCF= 6.202809 Diff=-6.36D-05 RMSDP= 8.74D-05. It= 7 PL= 8.95D-05 DiagD=F ESCF= 6.202402 Diff=-4.07D-05 RMSDP= 6.74D-06. It= 8 PL= 5.21D-05 DiagD=F ESCF= 6.202603 Diff= 2.01D-05 RMSDP= 3.67D-06. It= 9 PL= 3.13D-05 DiagD=F ESCF= 6.202602 Diff=-8.11D-08 RMSDP= 5.61D-06. It= 10 PL= 2.57D-06 DiagD=F ESCF= 6.202601 Diff=-1.12D-07 RMSDP= 3.31D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.202601 Diff= 6.68D-08 RMSDP= 1.36D-07. It= 12 PL= 7.94D-07 DiagD=F ESCF= 6.202601 Diff=-1.55D-10 RMSDP= 1.37D-07. It= 13 PL= 1.96D-07 DiagD=F ESCF= 6.202601 Diff=-8.91D-11 RMSDP= 1.84D-08. Energy= 0.022794586691 NIter= 14. Dipole moment= 0.016685 0.103199 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176240 0.000992564 0.000008126 2 6 -0.000011988 -0.001068054 -0.000102858 3 6 0.000000000 0.001024636 -0.000635053 4 6 0.000011988 -0.001068053 -0.000102859 5 6 -0.000176240 0.000992564 0.000008127 6 6 0.000000000 -0.000900572 0.000221466 7 1 -0.000026287 -0.000297947 -0.000026268 8 1 -0.000037098 0.000331155 0.000002665 9 1 0.000037098 0.000331155 0.000002666 10 1 0.000026287 -0.000297947 -0.000026269 11 1 0.000000000 0.000249987 -0.000028065 12 6 0.000000000 -0.000434097 0.000610637 13 1 0.000000000 -0.000158042 0.000023005 14 1 -0.000022690 0.000151326 0.000022339 15 1 0.000022690 0.000151326 0.000022339 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068054 RMS 0.000414973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000678936 RMS 0.000208875 Search for a local minimum. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.3496702E-04 0.4088236E-04 0.8553081 Update second derivatives using D2CorL and points 4 5 Trust test=-1.07D+00 RLast= 2.54D-02 DXMaxT set to 2.12D-01 Energy Rises -- skip Quadratic search. Quartic linear search produced a step of -0.66117. Iteration 1 RMS(Cart)= 0.00248060 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 -0.00008 0.00023 0.00000 0.00023 2.63394 R2 2.63599 -0.00017 -0.00036 0.00000 -0.00036 2.63563 R3 2.07823 0.00003 0.00034 0.00000 0.00034 2.07857 R4 2.64575 0.00004 -0.00017 0.00000 -0.00017 2.64558 R5 2.07866 0.00003 0.00010 0.00000 0.00010 2.07876 R6 2.64575 0.00004 -0.00017 0.00000 -0.00017 2.64558 R7 2.79704 0.00068 0.00306 0.00000 0.00306 2.80010 R8 2.63371 -0.00008 0.00023 0.00000 0.00023 2.63394 R9 2.07866 0.00003 0.00010 0.00000 0.00010 2.07876 R10 2.63599 -0.00017 -0.00036 0.00000 -0.00036 2.63563 R11 2.07823 0.00003 0.00034 0.00000 0.00034 2.07857 R12 2.07746 0.00003 0.00057 0.00000 0.00057 2.07803 R13 2.11537 0.00016 -0.00039 0.00000 -0.00039 2.11498 R14 2.11222 0.00006 0.00016 0.00000 0.00016 2.11238 R15 2.11222 0.00006 0.00016 0.00000 0.00016 2.11238 A1 2.09687 0.00002 -0.00009 0.00000 -0.00009 2.09678 A2 2.09204 0.00000 0.00023 0.00000 0.00023 2.09227 A3 2.09423 -0.00002 -0.00011 0.00000 -0.00010 2.09413 A4 2.10044 -0.00002 -0.00076 0.00000 -0.00076 2.09968 A5 2.09376 0.00000 -0.00030 0.00000 -0.00029 2.09347 A6 2.08895 0.00003 0.00108 0.00000 0.00108 2.09003 A7 2.08089 -0.00004 0.00113 0.00000 0.00113 2.08202 A8 2.10114 0.00002 -0.00059 0.00000 -0.00058 2.10056 A9 2.10114 0.00002 -0.00059 0.00000 -0.00058 2.10056 A10 2.10044 -0.00002 -0.00076 0.00000 -0.00076 2.09968 A11 2.08895 0.00003 0.00108 0.00000 0.00108 2.09003 A12 2.09376 0.00000 -0.00030 0.00000 -0.00029 2.09347 A13 2.09687 0.00002 -0.00009 0.00000 -0.00009 2.09678 A14 2.09204 0.00000 0.00023 0.00000 0.00023 2.09227 A15 2.09423 -0.00002 -0.00011 0.00000 -0.00010 2.09413 A16 2.09082 0.00005 0.00059 0.00000 0.00059 2.09141 A17 2.09617 -0.00002 -0.00029 0.00000 -0.00028 2.09589 A18 2.09617 -0.00002 -0.00029 0.00000 -0.00028 2.09589 A19 1.91845 0.00008 -0.00209 0.00000 -0.00209 1.91637 A20 1.93782 -0.00004 -0.00148 0.00000 -0.00148 1.93634 A21 1.93782 -0.00006 -0.00148 0.00000 -0.00148 1.93634 A22 1.88704 0.00016 0.00311 0.00000 0.00311 1.89015 A23 1.88704 0.00012 0.00311 0.00000 0.00311 1.89015 A24 1.89416 -0.00024 -0.00094 0.00000 -0.00094 1.89322 D1 -0.00629 0.00041 0.00463 0.00000 0.00463 -0.00166 D2 -3.13881 -0.00028 -0.00331 0.00000 -0.00331 3.14106 D3 -3.13807 -0.00028 -0.00263 0.00000 -0.00263 -3.14070 D4 0.00532 -0.00044 -0.00441 0.00000 -0.00441 0.00090 D5 3.13965 0.00022 0.00185 0.00000 0.00185 3.14150 D6 3.13708 0.00025 0.00286 0.00000 0.00286 3.13994 D7 0.00717 -0.00037 -0.00478 0.00000 -0.00478 0.00239 D8 -3.13183 0.00015 0.00174 0.00000 0.00174 -3.13009 D9 3.13971 0.00031 0.00315 0.00000 0.00315 -3.14033 D10 -0.00717 0.00037 0.00478 0.00000 0.00478 -0.00239 D11 -3.13971 -0.00031 -0.00315 0.00000 -0.00315 3.14033 D12 3.13183 -0.00015 -0.00174 0.00000 -0.00174 3.13009 D13 1.56948 -0.00025 -0.00329 0.00000 -0.00329 1.56619 D14 -2.62656 -0.00003 -0.00170 0.00000 -0.00170 -2.62826 D15 -1.56948 0.00028 0.00329 0.00000 0.00329 -1.56619 D16 0.00629 -0.00041 -0.00463 0.00000 -0.00463 0.00166 D17 3.13807 0.00028 0.00263 0.00000 0.00263 3.14070 D18 3.13881 0.00028 0.00331 0.00000 0.00331 -3.14106 D19 -0.00532 0.00044 0.00441 0.00000 0.00441 -0.00090 D20 -3.13965 -0.00022 -0.00185 0.00000 -0.00185 -3.14150 D21 -3.13708 -0.00025 -0.00286 0.00000 -0.00286 -3.13994 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.008593 0.001800 NO RMS Displacement 0.002481 0.001200 NO Predicted change in Energy=-3.219906D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006830 -0.001153 0.012477 2 6 0 0.005582 0.006531 1.406279 3 6 0 1.213648 0.008969 2.113751 4 6 0 2.421714 0.006531 1.406279 5 6 0 2.420466 -0.001153 0.012477 6 6 0 1.213648 -0.004460 -0.686674 7 1 0 -0.946411 -0.002176 -0.536324 8 1 0 -0.948074 0.009627 1.954555 9 1 0 3.375370 0.009627 1.954555 10 1 0 3.373707 -0.002176 -0.536324 11 1 0 1.213648 -0.010615 -1.786305 12 6 0 1.213648 0.002431 3.595486 13 1 0 1.213648 -1.052264 3.969946 14 1 0 2.120693 0.517515 3.997338 15 1 0 0.306603 0.517515 3.997338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393824 0.000000 3 C 2.423193 1.399981 0.000000 4 C 2.788263 2.416132 1.399981 0.000000 5 C 2.413636 2.788263 2.423193 1.393824 0.000000 6 C 1.394716 2.416608 2.800457 2.416608 1.394716 7 H 1.099932 2.163348 3.418900 3.888193 3.411311 8 H 2.164168 1.100034 2.167576 3.414101 3.888296 9 H 3.888296 3.414101 2.167576 1.100034 2.164168 10 H 3.411311 3.888193 3.418900 2.163348 1.099932 11 H 2.166129 3.413548 3.900106 3.413548 2.166129 12 C 3.780790 2.500413 1.481749 2.500413 3.780790 13 H 4.268818 3.025369 2.138148 3.025369 4.268818 14 H 4.540545 3.383547 2.151569 2.658064 4.029640 15 H 4.029640 2.658064 2.151569 3.383547 4.540545 6 7 8 9 10 6 C 0.000000 7 H 2.165286 0.000000 8 H 3.413112 2.490908 0.000000 9 H 3.413112 4.988227 4.323444 0.000000 10 H 2.165286 4.320117 4.988227 2.490908 0.000000 11 H 1.099648 2.495671 4.320589 4.320589 2.495671 12 C 4.282165 4.662374 2.713991 2.713991 4.662374 13 H 4.773050 5.106370 3.140454 3.140454 5.106370 14 H 4.799496 5.498300 3.721323 2.450536 4.732253 15 H 4.799496 4.732253 2.450536 3.721323 5.498300 11 12 13 14 15 11 H 0.000000 12 C 5.381807 0.000000 13 H 5.849740 1.119197 0.000000 14 H 5.878110 1.117822 1.813198 0.000000 15 H 5.878110 1.117822 1.813198 1.814090 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003548 -1.191026 1.206818 2 6 0 -0.003548 0.202797 1.208066 3 6 0 -0.002087 0.910272 0.000000 4 6 0 -0.003548 0.202797 -1.208066 5 6 0 -0.003548 -1.191026 -1.206818 6 6 0 -0.004095 -1.890185 0.000000 7 1 0 -0.005550 -1.739825 2.160059 8 1 0 -0.003622 0.751082 2.161722 9 1 0 -0.003622 0.751082 -2.161722 10 1 0 -0.005550 -1.739825 -2.160059 11 1 0 -0.004003 -2.989833 0.000000 12 6 0 0.012619 2.391948 0.000000 13 1 0 1.069363 2.760589 0.000000 14 1 0 -0.500241 2.796634 -0.907045 15 1 0 -0.500241 2.796634 0.907045 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4861217 2.5558327 1.7637255 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1645378336 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.842389 Diff= 2.55D+00 RMSDP= 2.36D-01. It= 2 PL= 5.20D-02 DiagD=T ESCF= 10.639450 Diff=-5.82D+00 RMSDP= 5.85D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.588076 Diff=-4.05D-01 RMSDP= 2.51D-03. It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.050295 Diff=-5.38D-02 RMSDP= 1.98D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.200110 Diff= 1.50D-02 RMSDP= 8.76D-05. It= 6 PL= 5.52D-04 DiagD=F ESCF= 6.199478 Diff=-6.32D-05 RMSDP= 8.67D-05. It= 7 PL= 8.86D-05 DiagD=F ESCF= 6.199075 Diff=-4.02D-05 RMSDP= 6.66D-06. It= 8 PL= 5.14D-05 DiagD=F ESCF= 6.199273 Diff= 1.98D-05 RMSDP= 3.62D-06. It= 9 PL= 3.09D-05 DiagD=F ESCF= 6.199273 Diff=-7.90D-08 RMSDP= 5.52D-06. It= 10 PL= 2.55D-06 DiagD=F ESCF= 6.199271 Diff=-1.08D-07 RMSDP= 3.29D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.199272 Diff= 6.48D-08 RMSDP= 1.35D-07. It= 12 PL= 7.88D-07 DiagD=F ESCF= 6.199272 Diff=-1.46D-10 RMSDP= 1.36D-07. It= 13 PL= 1.91D-07 DiagD=F ESCF= 6.199272 Diff=-6.91D-11 RMSDP= 1.87D-08. Energy= 0.022782351458 NIter= 14. Dipole moment= 0.016016 0.102717 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000084626 0.000207559 0.000121075 2 6 0.000061796 -0.000211688 -0.000304494 3 6 -0.000000001 0.000241021 0.000750015 4 6 -0.000061796 -0.000211688 -0.000304494 5 6 0.000084627 0.000207558 0.000121075 6 6 0.000000000 -0.000208536 -0.000244060 7 1 0.000071253 -0.000063091 0.000056904 8 1 0.000065645 0.000071704 0.000036780 9 1 -0.000065645 0.000071703 0.000036779 10 1 -0.000071252 -0.000063091 0.000056904 11 1 0.000000000 0.000059256 0.000144061 12 6 0.000000000 0.000114681 -0.000901011 13 1 0.000000000 -0.000023845 0.000233469 14 1 -0.000066301 -0.000095771 0.000098499 15 1 0.000066301 -0.000095771 0.000098499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000901011 RMS 0.000217726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000470095 RMS 0.000106384 Search for a local minimum. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 6 1 0.8076634E-04 0.1992665E-02 0.4053182E-01 5 1 -0.9589129E-05 0.4774545E-04 0.2008386 4 1 -0.5625049E-05 0.1589236E-04 0.3539468 3 1 0.1966145E-06 0.1026310E-05 0.1915743 2 1 -0.8983594E-08 0.6460171E-07 0.1390612 Update second derivatives using D2CorL and points 1 2 3 5 4 6 RFO step: Lambda= 6.84880311D-07. Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00116432 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63394 -0.00013 0.00000 -0.00022 -0.00022 2.63373 R2 2.63563 0.00002 0.00000 0.00021 0.00021 2.63584 R3 2.07857 -0.00009 0.00000 -0.00019 -0.00019 2.07838 R4 2.64558 -0.00002 0.00000 0.00022 0.00022 2.64580 R5 2.07876 -0.00004 0.00000 0.00001 0.00001 2.07878 R6 2.64558 -0.00002 0.00000 0.00022 0.00022 2.64580 R7 2.80010 -0.00047 0.00000 -0.00187 -0.00187 2.79823 R8 2.63394 -0.00013 0.00000 -0.00022 -0.00022 2.63373 R9 2.07876 -0.00004 0.00000 0.00001 0.00001 2.07878 R10 2.63563 0.00002 0.00000 0.00021 0.00021 2.63584 R11 2.07857 -0.00009 0.00000 -0.00019 -0.00019 2.07838 R12 2.07803 -0.00014 0.00000 -0.00039 -0.00039 2.07764 R13 2.11498 0.00010 0.00000 0.00055 0.00055 2.11553 R14 2.11238 -0.00006 0.00000 0.00004 0.00005 2.11242 R15 2.11238 -0.00006 0.00000 0.00004 0.00005 2.11242 A1 2.09678 0.00001 0.00000 0.00009 0.00009 2.09687 A2 2.09227 -0.00002 0.00000 -0.00016 -0.00017 2.09211 A3 2.09413 0.00001 0.00000 0.00008 0.00008 2.09420 A4 2.09968 0.00011 0.00000 0.00063 0.00063 2.10031 A5 2.09347 0.00001 0.00000 0.00023 0.00023 2.09370 A6 2.09003 -0.00012 0.00000 -0.00085 -0.00085 2.08918 A7 2.08202 -0.00015 0.00000 -0.00098 -0.00098 2.08104 A8 2.10056 0.00008 0.00000 0.00048 0.00048 2.10104 A9 2.10056 0.00008 0.00000 0.00048 0.00048 2.10104 A10 2.09968 0.00011 0.00000 0.00063 0.00063 2.10031 A11 2.09003 -0.00012 0.00000 -0.00085 -0.00085 2.08918 A12 2.09347 0.00001 0.00000 0.00023 0.00023 2.09370 A13 2.09678 0.00001 0.00000 0.00009 0.00009 2.09687 A14 2.09227 -0.00002 0.00000 -0.00016 -0.00017 2.09211 A15 2.09413 0.00001 0.00000 0.00008 0.00008 2.09420 A16 2.09141 -0.00008 0.00000 -0.00045 -0.00045 2.09096 A17 2.09589 0.00004 0.00000 0.00023 0.00022 2.09611 A18 2.09589 0.00004 0.00000 0.00023 0.00022 2.09611 A19 1.91637 0.00024 0.00000 0.00184 0.00183 1.91820 A20 1.93634 0.00013 0.00000 0.00119 0.00119 1.93753 A21 1.93634 0.00011 0.00000 0.00118 0.00119 1.93753 A22 1.89015 -0.00018 0.00000 -0.00175 -0.00154 1.88861 A23 1.89015 -0.00022 0.00000 -0.00177 -0.00154 1.88861 A24 1.89322 -0.00010 0.00000 -0.00087 -0.00130 1.89192 D1 -0.00166 0.00008 0.00000 0.00114 0.00114 -0.00052 D2 3.14106 -0.00006 0.00000 -0.00062 -0.00062 3.14045 D3 -3.14070 -0.00006 0.00000 -0.00081 -0.00081 -3.14151 D4 0.00090 -0.00010 0.00000 -0.00147 -0.00155 -0.00064 D5 3.14150 0.00005 0.00000 0.00098 0.00098 -3.14071 D6 3.13994 0.00005 0.00000 0.00048 0.00041 3.14035 D7 0.00239 -0.00007 0.00000 -0.00080 -0.00073 0.00166 D8 -3.13009 0.00004 0.00000 0.00165 0.00165 -3.12844 D9 -3.14033 0.00007 0.00000 0.00095 0.00102 -3.13930 D10 -0.00239 0.00007 0.00000 0.00080 0.00073 -0.00166 D11 3.14033 -0.00007 0.00000 -0.00095 -0.00102 3.13930 D12 3.13009 -0.00004 0.00000 -0.00165 -0.00165 3.12844 D13 1.56619 -0.00004 0.00000 -0.00094 -0.00121 1.56499 D14 -2.62826 -0.00003 0.00000 -0.00119 -0.00119 -2.62945 D15 -1.56619 0.00007 0.00000 0.00154 0.00121 -1.56499 D16 0.00166 -0.00008 0.00000 -0.00114 -0.00114 0.00052 D17 3.14070 0.00006 0.00000 0.00081 0.00081 3.14151 D18 -3.14106 0.00006 0.00000 0.00062 0.00062 -3.14045 D19 -0.00090 0.00010 0.00000 0.00147 0.00155 0.00064 D20 -3.14150 -0.00005 0.00000 -0.00098 -0.00098 3.14071 D21 -3.13994 -0.00005 0.00000 -0.00048 -0.00041 -3.14035 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000106 0.000300 YES Maximum Displacement 0.003989 0.001800 NO RMS Displacement 0.001144 0.001200 YES Predicted change in Energy=-2.274261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006890 -0.000922 0.012236 2 6 0 0.005828 0.007158 1.405920 3 6 0 1.213648 0.010247 2.114043 4 6 0 2.421468 0.007158 1.405920 5 6 0 2.420406 -0.000922 0.012236 6 6 0 1.213648 -0.005366 -0.687236 7 1 0 -0.946427 -0.003223 -0.536223 8 1 0 -0.947636 0.011738 1.954533 9 1 0 3.374932 0.011738 1.954533 10 1 0 3.373723 -0.003223 -0.536223 11 1 0 1.213648 -0.010900 -1.786664 12 6 0 1.213648 0.002031 3.594782 13 1 0 1.213648 -1.052677 3.970076 14 1 0 2.120287 0.516446 3.998470 15 1 0 0.307009 0.516446 3.998470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393708 0.000000 3 C 2.423630 1.400099 0.000000 4 C 2.787939 2.415640 1.400099 0.000000 5 C 2.413516 2.787939 2.423630 1.393708 0.000000 6 C 1.394828 2.416669 2.801323 2.416669 1.394828 7 H 1.099830 2.163057 3.419066 3.887768 3.411213 8 H 2.164209 1.100042 2.167163 3.413482 3.887979 9 H 3.887979 3.413482 2.167163 1.100042 2.164209 10 H 3.411213 3.887768 3.419066 2.163057 1.099830 11 H 2.166196 3.413465 3.900764 3.413465 2.166196 12 C 3.780332 2.499994 1.480761 2.499994 3.780332 13 H 4.269304 3.026050 2.138847 3.026050 4.269304 14 H 4.541385 3.384025 2.151580 2.659210 4.030856 15 H 4.030856 2.659210 2.151580 3.384025 4.541385 6 7 8 9 10 6 C 0.000000 7 H 2.165348 0.000000 8 H 3.413266 2.490801 0.000000 9 H 3.413266 4.987808 4.322568 0.000000 10 H 2.165348 4.320150 4.987808 2.490801 0.000000 11 H 1.099442 2.495914 4.320673 4.320673 2.495914 12 C 4.282024 4.661668 2.713238 2.713238 4.661668 13 H 4.773617 5.106272 3.141105 3.141105 5.106272 14 H 4.801054 5.498930 3.720828 2.450824 4.733349 15 H 4.801054 4.733349 2.450824 3.720828 5.498930 11 12 13 14 15 11 H 0.000000 12 C 5.381461 0.000000 13 H 5.850244 1.119489 0.000000 14 H 5.879444 1.117847 1.812442 0.000000 15 H 5.879444 1.117847 1.812442 1.813279 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003930 -1.191049 1.206758 2 6 0 -0.003930 0.202658 1.207820 3 6 0 -0.002914 0.910788 0.000000 4 6 0 -0.003930 0.202658 -1.207820 5 6 0 -0.003930 -1.191049 -1.206758 6 6 0 -0.003541 -1.890535 0.000000 7 1 0 -0.004809 -1.739512 2.160075 8 1 0 -0.005329 0.751289 2.161284 9 1 0 -0.005329 0.751289 -2.161284 10 1 0 -0.004809 -1.739512 -2.160075 11 1 0 -0.004381 -2.989976 0.000000 12 6 0 0.013886 2.391454 0.000000 13 1 0 1.070752 2.760628 0.000000 14 1 0 -0.498180 2.798117 -0.906639 15 1 0 -0.498180 2.798117 0.906639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1675626620 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy and first derivatives. MO and density RWFs will be updated without deorthogonalization. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.812515 Diff= 2.54D+00 RMSDP= 2.36D-01. It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.635323 Diff=-5.82D+00 RMSDP= 5.85D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587064 Diff=-4.05D-01 RMSDP= 2.51D-03. It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049892 Diff=-5.37D-02 RMSDP= 1.97D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05. It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.31D-05 RMSDP= 8.69D-05. It= 7 PL= 8.93D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.72D-06. It= 8 PL= 5.19D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.66D-06. It= 9 PL= 3.12D-05 DiagD=F ESCF= 6.198708 Diff=-8.06D-08 RMSDP= 5.58D-06. It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.11D-07 RMSDP= 3.30D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.63D-08 RMSDP= 1.35D-07. It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.47D-10 RMSDP= 1.36D-07. It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-1.02D-10 RMSDP= 1.84D-08. Energy= 0.022780277440 NIter= 14. Dipole moment= 0.016141 0.103058 0.000000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064132 -0.000000339 0.000029757 2 6 0.000023207 -0.000010839 -0.000050386 3 6 0.000000001 -0.000052954 -0.000163028 4 6 -0.000023207 -0.000010839 -0.000050386 5 6 -0.000064132 -0.000000340 0.000029756 6 6 0.000000000 0.000056210 0.000057129 7 1 0.000016745 -0.000002674 0.000006144 8 1 0.000017480 0.000008212 -0.000003775 9 1 -0.000017480 0.000008212 -0.000003775 10 1 -0.000016746 -0.000002674 0.000006144 11 1 0.000000000 -0.000023371 0.000028646 12 6 0.000000000 0.000096472 0.000135689 13 1 0.000000000 0.000025929 0.000002713 14 1 0.000021105 -0.000045502 -0.000012316 15 1 -0.000021105 -0.000045502 -0.000012315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163028 RMS 0.000044401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113595 RMS 0.000032044 Search for a local minimum. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) 2 1 0.4011538E-06 0.1540327E-05 0.2604342 Update second derivatives using D2CorL and points 6 7 Trust test= 9.12D-01 RLast= 6.77D-03 DXMaxT set to 2.12D-01 RFO step: Lambda= 3.54529223D-08. Quartic linear search produced a step of -0.08030. Iteration 1 RMS(Cart)= 0.00030125 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63373 -0.00008 0.00002 -0.00017 -0.00015 2.63358 R2 2.63584 -0.00009 -0.00002 -0.00014 -0.00016 2.63569 R3 2.07838 -0.00002 0.00002 -0.00006 -0.00005 2.07833 R4 2.64580 -0.00005 -0.00002 -0.00009 -0.00010 2.64570 R5 2.07878 -0.00002 0.00000 -0.00004 -0.00004 2.07873 R6 2.64580 -0.00005 -0.00002 -0.00009 -0.00010 2.64570 R7 2.79823 0.00011 0.00015 0.00012 0.00027 2.79850 R8 2.63373 -0.00008 0.00002 -0.00017 -0.00015 2.63358 R9 2.07878 -0.00002 0.00000 -0.00004 -0.00004 2.07873 R10 2.63584 -0.00009 -0.00002 -0.00014 -0.00016 2.63569 R11 2.07838 -0.00002 0.00002 -0.00006 -0.00005 2.07833 R12 2.07764 -0.00003 0.00003 -0.00010 -0.00007 2.07757 R13 2.11553 -0.00002 -0.00004 -0.00001 -0.00005 2.11548 R14 2.11242 -0.00001 0.00000 -0.00002 -0.00003 2.11240 R15 2.11242 -0.00001 0.00000 -0.00002 -0.00003 2.11240 A1 2.09687 0.00000 -0.00001 0.00002 0.00001 2.09688 A2 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A3 2.09420 -0.00001 -0.00001 -0.00001 -0.00002 2.09418 A4 2.10031 0.00000 -0.00005 0.00004 -0.00001 2.10030 A5 2.09370 0.00001 -0.00002 0.00006 0.00004 2.09374 A6 2.08918 0.00000 0.00007 -0.00010 -0.00003 2.08915 A7 2.08104 -0.00001 0.00008 -0.00009 -0.00001 2.08103 A8 2.10104 0.00000 -0.00004 0.00005 0.00001 2.10105 A9 2.10104 0.00000 -0.00004 0.00005 0.00001 2.10105 A10 2.10031 0.00000 -0.00005 0.00004 -0.00001 2.10030 A11 2.08918 0.00000 0.00007 -0.00010 -0.00003 2.08915 A12 2.09370 0.00001 -0.00002 0.00006 0.00004 2.09374 A13 2.09687 0.00000 -0.00001 0.00002 0.00001 2.09688 A14 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212 A15 2.09420 -0.00001 -0.00001 -0.00001 -0.00002 2.09418 A16 2.09096 0.00001 0.00004 -0.00003 0.00001 2.09097 A17 2.09611 0.00000 -0.00002 0.00002 0.00000 2.09611 A18 2.09611 0.00000 -0.00002 0.00002 0.00000 2.09611 A19 1.91820 -0.00001 -0.00015 0.00008 -0.00007 1.91813 A20 1.93753 0.00001 -0.00010 0.00011 0.00002 1.93755 A21 1.93753 0.00000 -0.00010 0.00011 0.00002 1.93755 A22 1.88861 -0.00003 0.00012 -0.00037 -0.00025 1.88836 A23 1.88861 -0.00005 0.00012 -0.00037 -0.00025 1.88836 A24 1.89192 0.00008 0.00010 0.00041 0.00052 1.89244 D1 -0.00052 -0.00001 -0.00009 0.00002 -0.00007 -0.00059 D2 3.14045 -0.00001 0.00005 -0.00051 -0.00046 3.13999 D3 -3.14151 0.00000 0.00006 -0.00022 -0.00016 3.14151 D4 -0.00064 0.00001 0.00012 0.00005 0.00018 -0.00046 D5 -3.14071 -0.00002 -0.00008 -0.00064 -0.00072 -3.14143 D6 3.14035 0.00000 -0.00003 0.00030 0.00027 3.14062 D7 0.00166 0.00000 0.00006 -0.00009 -0.00004 0.00163 D8 -3.12844 -0.00003 -0.00013 -0.00083 -0.00096 -3.12940 D9 -3.13930 0.00001 -0.00008 0.00044 0.00035 -3.13895 D10 -0.00166 0.00000 -0.00006 0.00009 0.00004 -0.00163 D11 3.13930 -0.00001 0.00008 -0.00044 -0.00035 3.13895 D12 3.12844 0.00003 0.00013 0.00083 0.00096 3.12940 D13 1.56499 0.00002 0.00010 0.00037 0.00047 1.56545 D14 -2.62945 -0.00002 0.00010 0.00003 0.00013 -2.62932 D15 -1.56499 -0.00001 -0.00010 -0.00037 -0.00047 -1.56545 D16 0.00052 0.00001 0.00009 -0.00002 0.00007 0.00059 D17 3.14151 0.00000 -0.00006 0.00022 0.00016 -3.14151 D18 -3.14045 0.00001 -0.00005 0.00051 0.00046 -3.13999 D19 0.00064 -0.00001 -0.00012 -0.00005 -0.00018 0.00046 D20 3.14071 0.00002 0.00008 0.00064 0.00072 3.14143 D21 -3.14035 0.00000 0.00003 -0.00030 -0.00027 -3.14062 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001065 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-1.348588D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3948 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0998 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4001 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.1 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4001 -DE/DX = -0.0001 ! ! R7 R(3,12) 1.4808 -DE/DX = 0.0001 ! ! R8 R(4,5) 1.3937 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.1 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3948 -DE/DX = -0.0001 ! ! R11 R(5,10) 1.0998 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0994 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1195 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1178 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1178 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.142 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.869 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.989 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3389 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.9601 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.701 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2348 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.3809 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.3809 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.3389 -DE/DX = 0.0 ! ! A11 A(3,4,9) 119.701 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.9601 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.142 -DE/DX = 0.0 ! ! A14 A(4,5,10) 119.869 -DE/DX = 0.0 ! ! A15 A(6,5,10) 119.989 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8033 -DE/DX = 0.0 ! ! A17 A(1,6,11) 120.0983 -DE/DX = 0.0 ! ! A18 A(5,6,11) 120.0983 -DE/DX = 0.0 ! ! A19 A(3,12,13) 109.9049 -DE/DX = 0.0 ! ! A20 A(3,12,14) 111.0125 -DE/DX = 0.0 ! ! A21 A(3,12,15) 111.0125 -DE/DX = 0.0 ! ! A22 A(13,12,14) 108.2094 -DE/DX = 0.0 ! ! A23 A(13,12,15) 108.2094 -DE/DX = 0.0 ! ! A24 A(14,12,15) 108.399 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) -0.0297 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9344 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 180.0046 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -0.0368 -DE/DX = 0.0 ! ! D5 D(2,1,6,11) -179.9494 -DE/DX = 0.0 ! ! D6 D(7,1,6,5) 179.9288 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0952 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -179.2465 -DE/DX = 0.0 ! ! D9 D(8,2,3,4) -179.8689 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) -0.0952 -DE/DX = 0.0 ! ! D11 D(2,3,4,9) 179.8689 -DE/DX = 0.0 ! ! D12 D(12,3,4,5) 179.2465 -DE/DX = 0.0 ! ! D13 D(2,3,12,13) 89.6671 -DE/DX = 0.0 ! ! D14 D(2,3,12,14) -150.6564 -DE/DX = 0.0 ! ! D15 D(4,3,12,13) -89.6671 -DE/DX = 0.0 ! ! D16 D(3,4,5,6) 0.0297 -DE/DX = 0.0 ! ! D17 D(3,4,5,10) -180.0046 -DE/DX = 0.0 ! ! D18 D(9,4,5,6) -179.9344 -DE/DX = 0.0 ! ! D19 D(4,5,6,1) 0.0368 -DE/DX = 0.0 ! ! D20 D(4,5,6,11) 179.9494 -DE/DX = 0.0 ! ! D21 D(10,5,6,1) -179.9288 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006890 -0.000922 0.012236 2 6 0 0.005828 0.007158 1.405920 3 6 0 1.213648 0.010247 2.114043 4 6 0 2.421468 0.007158 1.405920 5 6 0 2.420406 -0.000922 0.012236 6 6 0 1.213648 -0.005366 -0.687236 7 1 0 -0.946427 -0.003223 -0.536223 8 1 0 -0.947636 0.011738 1.954533 9 1 0 3.374932 0.011738 1.954533 10 1 0 3.373723 -0.003223 -0.536223 11 1 0 1.213648 -0.010900 -1.786664 12 6 0 1.213648 0.002031 3.594782 13 1 0 1.213648 -1.052677 3.970076 14 1 0 2.120287 0.516446 3.998470 15 1 0 0.307009 0.516446 3.998470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393708 0.000000 3 C 2.423630 1.400099 0.000000 4 C 2.787939 2.415640 1.400099 0.000000 5 C 2.413516 2.787939 2.423630 1.393708 0.000000 6 C 1.394828 2.416669 2.801323 2.416669 1.394828 7 H 1.099830 2.163057 3.419066 3.887768 3.411213 8 H 2.164209 1.100042 2.167163 3.413482 3.887979 9 H 3.887979 3.413482 2.167163 1.100042 2.164209 10 H 3.411213 3.887768 3.419066 2.163057 1.099830 11 H 2.166196 3.413465 3.900764 3.413465 2.166196 12 C 3.780332 2.499994 1.480761 2.499994 3.780332 13 H 4.269304 3.026050 2.138847 3.026050 4.269304 14 H 4.541385 3.384025 2.151580 2.659210 4.030856 15 H 4.030856 2.659210 2.151580 3.384025 4.541385 6 7 8 9 10 6 C 0.000000 7 H 2.165348 0.000000 8 H 3.413266 2.490801 0.000000 9 H 3.413266 4.987808 4.322568 0.000000 10 H 2.165348 4.320150 4.987808 2.490801 0.000000 11 H 1.099442 2.495914 4.320673 4.320673 2.495914 12 C 4.282024 4.661668 2.713238 2.713238 4.661668 13 H 4.773617 5.106272 3.141105 3.141105 5.106272 14 H 4.801054 5.498930 3.720828 2.450824 4.733349 15 H 4.801054 4.733349 2.450824 3.720828 5.498930 11 12 13 14 15 11 H 0.000000 12 C 5.381461 0.000000 13 H 5.850244 1.119489 0.000000 14 H 5.879444 1.117847 1.812442 0.000000 15 H 5.879444 1.117847 1.812442 1.813279 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003930 -1.191049 1.206758 2 6 0 -0.003930 0.202658 1.207820 3 6 0 -0.002914 0.910788 0.000000 4 6 0 -0.003930 0.202658 -1.207820 5 6 0 -0.003930 -1.191049 -1.206758 6 6 0 -0.003541 -1.890535 0.000000 7 1 0 -0.004809 -1.739512 2.160075 8 1 0 -0.005329 0.751289 2.161284 9 1 0 -0.005329 0.751289 -2.161284 10 1 0 -0.004809 -1.739512 -2.160075 11 1 0 -0.004381 -2.989976 0.000000 12 6 0 0.013886 2.391454 0.000000 13 1 0 1.070752 2.760628 0.000000 14 1 0 -0.498180 2.798117 -0.906639 15 1 0 -0.498180 2.798117 0.906639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130 Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264 Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915 Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288 Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926 Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884 Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697 Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776 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 C 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 15 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 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.914358 0.000000 0.000000 14 H 0.000000 0.918163 0.000000 15 H 0.000000 0.000000 0.918163 Mulliken atomic charges: 1 1 C -0.126718 2 C -0.130838 3 C -0.069716 4 C -0.130838 5 C -0.126718 6 C -0.134776 7 H 0.129728 8 H 0.130040 9 H 0.130040 10 H 0.129728 11 H 0.129935 12 C -0.179183 13 H 0.085642 14 H 0.081837 15 H 0.081837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003010 2 C -0.000798 3 C -0.069716 4 C -0.000798 5 C 0.003010 6 C -0.004841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.070132 13 H 0.000000 14 H 0.000000 15 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,4,B8,3,A7,2,D6,0 H,5,B9,4,A8,3,D7,0 H,6,B10,1,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 Variables: B1=1.39370754 B2=1.40009891 B3=1.40009891 B4=1.39370754 B5=1.39482809 B6=1.09983002 B7=1.1000417 B8=1.1000417 B9=1.09983002 B10=1.09944156 B11=1.48076149 B12=1.11948894 B13=1.11784663 B14=1.11784663 A1=120.33888009 A2=119.23484693 A3=120.33888009 A4=120.14199604 A5=119.98897177 A6=119.96009362 A7=119.70101659 A8=119.86902327 A9=120.09831035 A10=120.38092667 A11=109.90487832 A12=111.01246498 A13=111.01246498 D1=0.09524325 D2=-0.09524325 D3=-0.02970788 D4=179.92879967 D5=179.93435886 D6=179.86891654 D7=179.99536643 D8=-179.94941384 D9=-179.24649241 D10=89.66707414 D11=-150.65635989 D12=-30.00949183 1|1|UNPC-UNK|FOpt|RAM1|ZDO|C7H8|PCUSER|07-Mar-2012|0||# OPT FREQ=RAMAN AM1||Title Card Required||0,1|C,-1.2067577768,-0.0029750328,-1.191051 4518|C,-1.2078198429,0.0051048226,0.2026322601|C,0.,0.0081942115,0.910 7555804|C,1.2078198429,0.0051048226,0.2026322601|C,1.2067577768,-0.002 9750328,-1.1910514518|C,0.,-0.0074189193,-1.8905236203|H,-2.1600750325 ,-0.0052757167,-1.7395101856|H,-2.1612840874,0.009684401,0.7512456956| H,2.1612840874,0.009684401,0.7512456956|H,2.1600750325,-0.0052757167,- 1.7395101856|H,0.,-0.0129527371,-2.9899512512|C,0.,-0.0000216611,2.391 4942802|H,0.,-1.054729891,2.7667888664|H,0.9066392737,0.5143929979,2.7 951821117|H,-0.9066392737,0.5143929979,2.7951821117||Version=x86-Win32 -G03RevB.04|State=1-A'|HF=0.0227803|RMSD=0.000e+000|RMSF=4.440e-005|Di pole=0.,-0.0155435,0.1031503|PG=CS [SG(C3H2),X(C4H6)]|| * The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Wed Mar 07 15:09:55 2012. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,39=50,40=1,46=1/1,3,6; 2/40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1; 4/5=1,7=1,11=1,20=5,22=2,24=3,35=1,69=2/1,2; 6/7=2,8=2,9=2,10=2/1; 7/25=1/16; 1/10=4,30=1,38=1120,39=50,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,39=50,46=1/3; 99//99; 3/5=2,11=1,12=1,14=-3,16=1,25=1,30=1,70=5,71=2/1; 4/5=5,7=1,11=1,16=3,20=5,22=2,24=3,35=1,69=2/1,2; 6/7=2,8=2,9=2,10=2/1; 7/7=1,25=1/16; 1/10=4,30=1,38=1120,39=50,46=1/6(-4); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,39=50,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: toluene_AM1.chk Charge = 0 Multiplicity = 1 C,0,-1.2067577768,-0.0029750328,-1.1910514518 C,0,-1.2078198429,0.0051048226,0.2026322601 C,0,0.,0.0081942115,0.9107555804 C,0,1.2078198429,0.0051048226,0.2026322601 C,0,1.2067577768,-0.0029750328,-1.1910514518 C,0,0.,-0.0074189193,-1.8905236203 H,0,-2.1600750325,-0.0052757167,-1.7395101856 H,0,-2.1612840874,0.009684401,0.7512456956 H,0,2.1612840874,0.009684401,0.7512456956 H,0,2.1600750325,-0.0052757167,-1.7395101856 H,0,0.,-0.0129527371,-2.9899512512 C,0,0.,-0.0000216611,2.3914942802 H,0,0.,-1.054729891,2.7667888664 H,0,0.9066392737,0.5143929979,2.7951821117 H,0,-0.9066392737,0.5143929979,2.7951821117 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3937 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4001 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4001 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.4808 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3937 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3948 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0998 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0994 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1195 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1178 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1178 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.142 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.869 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.989 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3389 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.9601 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.701 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2348 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.3809 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.3809 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.3389 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 119.701 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.9601 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.142 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 119.869 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 119.989 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8033 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 120.0983 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 120.0983 calculate D2E/DX2 analytically ! ! A19 A(3,12,13) 109.9049 calculate D2E/DX2 analytically ! ! A20 A(3,12,14) 111.0125 calculate D2E/DX2 analytically ! ! A21 A(3,12,15) 111.0125 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 108.2094 calculate D2E/DX2 analytically ! ! A23 A(13,12,15) 108.2094 calculate D2E/DX2 analytically ! ! A24 A(14,12,15) 108.399 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0297 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9344 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9954 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -0.0368 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,11) -179.9494 calculate D2E/DX2 analytically ! ! D6 D(7,1,6,5) 179.9288 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0952 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -179.2465 calculate D2E/DX2 analytically ! ! D9 D(8,2,3,4) -179.8689 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,5) -0.0952 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,9) 179.8689 calculate D2E/DX2 analytically ! ! D12 D(12,3,4,5) 179.2465 calculate D2E/DX2 analytically ! ! D13 D(2,3,12,13) 89.6671 calculate D2E/DX2 analytically ! ! D14 D(2,3,12,14) -150.6564 calculate D2E/DX2 analytically ! ! D15 D(4,3,12,13) -89.6671 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,6) 0.0297 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,10) 179.9954 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,6) -179.9344 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,1) 0.0368 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,11) 179.9494 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,1) -179.9288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.005000 Angstroms, electric field step= 0.005000 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206758 -0.002975 -1.191051 2 6 0 -1.207820 0.005105 0.202632 3 6 0 0.000000 0.008194 0.910756 4 6 0 1.207820 0.005105 0.202632 5 6 0 1.206758 -0.002975 -1.191051 6 6 0 0.000000 -0.007419 -1.890524 7 1 0 -2.160075 -0.005276 -1.739510 8 1 0 -2.161284 0.009684 0.751246 9 1 0 2.161284 0.009684 0.751246 10 1 0 2.160075 -0.005276 -1.739510 11 1 0 0.000000 -0.012953 -2.989951 12 6 0 0.000000 -0.000022 2.391494 13 1 0 0.000000 -1.054730 2.766789 14 1 0 0.906639 0.514393 2.795182 15 1 0 -0.906639 0.514393 2.795182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393708 0.000000 3 C 2.423630 1.400099 0.000000 4 C 2.787939 2.415640 1.400099 0.000000 5 C 2.413516 2.787939 2.423630 1.393708 0.000000 6 C 1.394828 2.416669 2.801323 2.416669 1.394828 7 H 1.099830 2.163057 3.419066 3.887768 3.411213 8 H 2.164209 1.100042 2.167163 3.413482 3.887979 9 H 3.887979 3.413482 2.167163 1.100042 2.164209 10 H 3.411213 3.887768 3.419066 2.163057 1.099830 11 H 2.166196 3.413465 3.900764 3.413465 2.166196 12 C 3.780332 2.499994 1.480761 2.499994 3.780332 13 H 4.269304 3.026050 2.138847 3.026050 4.269304 14 H 4.541385 3.384025 2.151580 2.659210 4.030856 15 H 4.030856 2.659210 2.151580 3.384025 4.541385 6 7 8 9 10 6 C 0.000000 7 H 2.165348 0.000000 8 H 3.413266 2.490801 0.000000 9 H 3.413266 4.987808 4.322568 0.000000 10 H 2.165348 4.320150 4.987808 2.490801 0.000000 11 H 1.099442 2.495914 4.320673 4.320673 2.495914 12 C 4.282024 4.661668 2.713238 2.713238 4.661668 13 H 4.773617 5.106272 3.141105 3.141105 5.106272 14 H 4.801054 5.498930 3.720828 2.450824 4.733349 15 H 4.801054 4.733349 2.450824 3.720828 5.498930 11 12 13 14 15 11 H 0.000000 12 C 5.381461 0.000000 13 H 5.850244 1.119489 0.000000 14 H 5.879444 1.117847 1.812442 0.000000 15 H 5.879444 1.117847 1.812442 1.813279 0.000000 Stoichiometry C7H8 Framework group CS[SG(C3H2),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003930 -1.191049 1.206758 2 6 0 -0.003930 0.202658 1.207820 3 6 0 -0.002914 0.910788 0.000000 4 6 0 -0.003930 0.202658 -1.207820 5 6 0 -0.003930 -1.191049 -1.206758 6 6 0 -0.003541 -1.890535 0.000000 7 1 0 -0.004809 -1.739512 2.160075 8 1 0 -0.005329 0.751289 2.161284 9 1 0 -0.005329 0.751289 -2.161284 10 1 0 -0.004809 -1.739512 -2.160075 11 1 0 -0.004381 -2.989976 0.000000 12 6 0 0.013886 2.391454 0.000000 13 1 0 1.070752 2.760628 0.000000 14 1 0 -0.498180 2.798117 -0.906639 15 1 0 -0.498180 2.798117 0.906639 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747 Standard basis: VSTO-3G (5D, 7F) There are 22 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1675626620 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: toluene_AM1.chk Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.822643 Diff= 2.55D+00 RMSDP= 2.36D-01. It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.636609 Diff=-5.82D+00 RMSDP= 5.85D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587214 Diff=-4.05D-01 RMSDP= 2.51D-03. It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049835 Diff=-5.37D-02 RMSDP= 1.97D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05. It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.32D-05 RMSDP= 8.69D-05. It= 7 PL= 8.91D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.71D-06. It= 8 PL= 5.18D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.65D-06. It= 9 PL= 3.11D-05 DiagD=F ESCF= 6.198708 Diff=-8.02D-08 RMSDP= 5.57D-06. It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.10D-07 RMSDP= 3.30D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.59D-08 RMSDP= 1.35D-07. It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.56D-10 RMSDP= 1.36D-07. It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-7.18D-11 RMSDP= 1.84D-08. SE2nd ... symmetry will be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. Skip step-back as it is equivalent to step-up. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 17 J= 15 Difference= 8.1920464350D-05 Max difference between analytic and numerical forces: I= 2 Difference= 8.8204914310D-05 Energy= 0.022780277440 NIter= 14. Dipole moment= 0.016141 0.103058 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130 Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264 Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915 Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288 Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926 Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884 Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697 Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776 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 C 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 15 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 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.914358 0.000000 0.000000 14 H 0.000000 0.918163 0.000000 15 H 0.000000 0.000000 0.918163 Mulliken atomic charges: 1 1 C -0.126718 2 C -0.130838 3 C -0.069716 4 C -0.130838 5 C -0.126718 6 C -0.134776 7 H 0.129728 8 H 0.130040 9 H 0.130040 10 H 0.129728 11 H 0.129935 12 C -0.179183 13 H 0.085642 14 H 0.081837 15 H 0.081837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003010 2 C -0.000798 3 C -0.069716 4 C -0.000798 5 C 0.003010 6 C -0.004841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.070132 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099957 2 C -0.142793 3 C -0.019109 4 C -0.142793 5 C -0.099957 6 C -0.145149 7 H 0.119050 8 H 0.116481 9 H 0.116481 10 H 0.119050 11 H 0.123153 12 C -0.043776 13 H 0.029139 14 H 0.035171 15 H 0.035171 Sum of APT charges= 0.00016 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019093 2 C -0.026312 3 C -0.019109 4 C -0.026312 5 C 0.019093 6 C -0.021996 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.055705 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00016 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064132 -0.000000333 0.000029756 2 6 0.000023209 -0.000010843 -0.000050382 3 6 0.000000000 -0.000052952 -0.000163032 4 6 -0.000023209 -0.000010843 -0.000050382 5 6 -0.000064133 -0.000000334 0.000029756 6 6 0.000000000 0.000056210 0.000057128 7 1 0.000016746 -0.000002676 0.000006145 8 1 0.000017480 0.000008211 -0.000003775 9 1 -0.000017480 0.000008211 -0.000003775 10 1 -0.000016745 -0.000002676 0.000006145 11 1 0.000000000 -0.000023369 0.000028646 12 6 0.000000000 0.000096473 0.000135688 13 1 0.000000000 0.000025927 0.000002714 14 1 0.000021104 -0.000045503 -0.000012315 15 1 -0.000021104 -0.000045503 -0.000012315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163032 RMS 0.000044402 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: VSTO-3G (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0050 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 36 basis functions, 108 primitive gaussians, 36 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 138.1675626620 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: RHF-AM1 calculation of energy, first and second derivatives. MO and density RWFs will be updated without deorthogonalization. Numerical evaluation of force-constants. Step-Size= 0.018897 bohr. Closed-shell calculation: 18 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= 6.84D-01 DiagD=T ESCF= 68.822643 Diff= 2.55D+00 RMSDP= 2.36D-01. It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.636609 Diff=-5.82D+00 RMSDP= 5.85D-03. It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587214 Diff=-4.05D-01 RMSDP= 2.51D-03. It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049835 Diff=-5.37D-02 RMSDP= 1.97D-04. It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05. It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.32D-05 RMSDP= 8.69D-05. It= 7 PL= 8.91D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.71D-06. It= 8 PL= 5.18D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.65D-06. It= 9 PL= 3.11D-05 DiagD=F ESCF= 6.198708 Diff=-8.02D-08 RMSDP= 5.57D-06. It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.10D-07 RMSDP= 3.30D-07. It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.59D-08 RMSDP= 1.35D-07. It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.51D-10 RMSDP= 1.36D-07. It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-6.72D-11 RMSDP= 1.84D-08. SE2nd ... symmetry will not be used. SE2nd: IAtom= 1 IXYZ=1 IS=1. SE2nd: IAtom= 1 IXYZ=1 IS=2. SE2nd: IAtom= 1 IXYZ=2 IS=1. SE2nd: IAtom= 1 IXYZ=2 IS=2. SE2nd: IAtom= 1 IXYZ=3 IS=1. SE2nd: IAtom= 1 IXYZ=3 IS=2. SE2nd: IAtom= 2 IXYZ=1 IS=1. SE2nd: IAtom= 2 IXYZ=1 IS=2. SE2nd: IAtom= 2 IXYZ=2 IS=1. SE2nd: IAtom= 2 IXYZ=2 IS=2. SE2nd: IAtom= 2 IXYZ=3 IS=1. SE2nd: IAtom= 2 IXYZ=3 IS=2. SE2nd: IAtom= 3 IXYZ=1 IS=1. SE2nd: IAtom= 3 IXYZ=1 IS=2. SE2nd: IAtom= 3 IXYZ=2 IS=1. SE2nd: IAtom= 3 IXYZ=2 IS=2. SE2nd: IAtom= 3 IXYZ=3 IS=1. SE2nd: IAtom= 3 IXYZ=3 IS=2. SE2nd: IAtom= 4 IXYZ=1 IS=1. SE2nd: IAtom= 4 IXYZ=1 IS=2. SE2nd: IAtom= 4 IXYZ=2 IS=1. SE2nd: IAtom= 4 IXYZ=2 IS=2. SE2nd: IAtom= 4 IXYZ=3 IS=1. SE2nd: IAtom= 4 IXYZ=3 IS=2. SE2nd: IAtom= 5 IXYZ=1 IS=1. SE2nd: IAtom= 5 IXYZ=1 IS=2. SE2nd: IAtom= 5 IXYZ=2 IS=1. SE2nd: IAtom= 5 IXYZ=2 IS=2. SE2nd: IAtom= 5 IXYZ=3 IS=1. SE2nd: IAtom= 5 IXYZ=3 IS=2. SE2nd: IAtom= 6 IXYZ=1 IS=1. SE2nd: IAtom= 6 IXYZ=1 IS=2. SE2nd: IAtom= 6 IXYZ=2 IS=1. SE2nd: IAtom= 6 IXYZ=2 IS=2. SE2nd: IAtom= 6 IXYZ=3 IS=1. SE2nd: IAtom= 6 IXYZ=3 IS=2. SE2nd: IAtom= 7 IXYZ=1 IS=1. SE2nd: IAtom= 7 IXYZ=1 IS=2. SE2nd: IAtom= 7 IXYZ=2 IS=1. SE2nd: IAtom= 7 IXYZ=2 IS=2. SE2nd: IAtom= 7 IXYZ=3 IS=1. SE2nd: IAtom= 7 IXYZ=3 IS=2. SE2nd: IAtom= 8 IXYZ=1 IS=1. SE2nd: IAtom= 8 IXYZ=1 IS=2. SE2nd: IAtom= 8 IXYZ=2 IS=1. SE2nd: IAtom= 8 IXYZ=2 IS=2. SE2nd: IAtom= 8 IXYZ=3 IS=1. SE2nd: IAtom= 8 IXYZ=3 IS=2. SE2nd: IAtom= 9 IXYZ=1 IS=1. SE2nd: IAtom= 9 IXYZ=1 IS=2. SE2nd: IAtom= 9 IXYZ=2 IS=1. SE2nd: IAtom= 9 IXYZ=2 IS=2. SE2nd: IAtom= 9 IXYZ=3 IS=1. SE2nd: IAtom= 9 IXYZ=3 IS=2. SE2nd: IAtom= 10 IXYZ=1 IS=1. SE2nd: IAtom= 10 IXYZ=1 IS=2. SE2nd: IAtom= 10 IXYZ=2 IS=1. SE2nd: IAtom= 10 IXYZ=2 IS=2. SE2nd: IAtom= 10 IXYZ=3 IS=1. SE2nd: IAtom= 10 IXYZ=3 IS=2. SE2nd: IAtom= 11 IXYZ=1 IS=1. SE2nd: IAtom= 11 IXYZ=1 IS=2. SE2nd: IAtom= 11 IXYZ=2 IS=1. SE2nd: IAtom= 11 IXYZ=2 IS=2. SE2nd: IAtom= 11 IXYZ=3 IS=1. SE2nd: IAtom= 11 IXYZ=3 IS=2. SE2nd: IAtom= 12 IXYZ=1 IS=1. SE2nd: IAtom= 12 IXYZ=1 IS=2. SE2nd: IAtom= 12 IXYZ=2 IS=1. SE2nd: IAtom= 12 IXYZ=2 IS=2. SE2nd: IAtom= 12 IXYZ=3 IS=1. SE2nd: IAtom= 12 IXYZ=3 IS=2. SE2nd: IAtom= 13 IXYZ=1 IS=1. SE2nd: IAtom= 13 IXYZ=1 IS=2. SE2nd: IAtom= 13 IXYZ=2 IS=1. SE2nd: IAtom= 13 IXYZ=2 IS=2. SE2nd: IAtom= 13 IXYZ=3 IS=1. SE2nd: IAtom= 13 IXYZ=3 IS=2. SE2nd: IAtom= 14 IXYZ=1 IS=1. SE2nd: IAtom= 14 IXYZ=1 IS=2. SE2nd: IAtom= 14 IXYZ=2 IS=1. SE2nd: IAtom= 14 IXYZ=2 IS=2. SE2nd: IAtom= 14 IXYZ=3 IS=1. SE2nd: IAtom= 14 IXYZ=3 IS=2. SE2nd: IAtom= 15 IXYZ=1 IS=1. SE2nd: IAtom= 15 IXYZ=1 IS=2. SE2nd: IAtom= 15 IXYZ=2 IS=1. SE2nd: IAtom= 15 IXYZ=2 IS=2. SE2nd: IAtom= 15 IXYZ=3 IS=1. SE2nd: IAtom= 15 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 18 J= 2 Difference= 8.9212045241D-05 Max difference between analytic and numerical forces: I= 14 Difference= 8.8205260480D-05 Energy= 0.022780277440 NIter= 14. Dipole moment= 0.016141 0.103058 0.000000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130 Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264 Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915 Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288 Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926 Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884 Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697 Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776 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 C 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 15 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 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183 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 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 13 H 0.914358 0.000000 0.000000 14 H 0.000000 0.918163 0.000000 15 H 0.000000 0.000000 0.918163 Mulliken atomic charges: 1 1 C -0.126718 2 C -0.130838 3 C -0.069716 4 C -0.130838 5 C -0.126718 6 C -0.134776 7 H 0.129728 8 H 0.130040 9 H 0.130040 10 H 0.129728 11 H 0.129935 12 C -0.179183 13 H 0.085642 14 H 0.081837 15 H 0.081837 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.003010 2 C -0.000798 3 C -0.069716 4 C -0.000798 5 C 0.003010 6 C -0.004841 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.070132 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.099957 2 C -0.142794 3 C -0.019107 4 C -0.142796 5 C -0.099959 6 C -0.145147 7 H 0.119050 8 H 0.116481 9 H 0.116479 10 H 0.119049 11 H 0.123155 12 C -0.043774 13 H 0.029140 14 H 0.035171 15 H 0.035171 Sum of APT charges= 0.00016 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.019093 2 C -0.026313 3 C -0.019107 4 C -0.026317 5 C 0.019090 6 C -0.021993 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.055708 13 H 0.000000 14 H 0.000000 15 H 0.000000 Sum of APT charges= 0.00016 FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)= -518 Len= 1998 IPos= 0 Q= 96951824 dumping /fiocom/, unit = 1 NFiles = 55 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 1468416 FType=2 FMxFil=10000 Number 0 0 0 501 502 503 507 508 Base 891392 900096 1211904 303104 310784 385536 386560 894976 End 891904 904192 1468416 304104 332834 385635 556562 894991 End1 891904 904192 1468416 304128 333312 386048 557056 895488 Wr Pntr 891392 900096 1211904 303104 310784 385536 386560 894976 Rd Pntr 891392 900096 1211904 303151 310784 385536 556562 894976 Length 512 4096 256512 1000 22050 99 170002 15 Number 511 514 520 521 522 523 524 528 Base 779776 904704 897536 890368 899584 899072 906240 907776 End 781668 905370 897541 890403 899620 899144 907536 908442 End1 781824 905728 898048 890880 900096 899584 907776 908800 Wr Pntr 779776 904704 897536 890368 899584 899072 906240 907776 Rd Pntr 779838 904704 897536 890368 899584 899072 906240 907776 Length 1892 666 5 35 36 72 1296 666 Number 532 551 552 559 562 563 565 570 Base 909312 889344 888320 891904 782848 908800 894464 557056 End 909978 889369 888335 891905 888316 908818 894479 767056 End1 910336 889856 888832 892416 888320 909312 894976 767488 Wr Pntr 909312 889344 888320 891904 782848 908800 894464 557056 Rd Pntr 909312 889344 888335 891904 782848 908800 894464 557056 Length 666 25 15 1 105468 18 15 210000 Number 575 577 579 580 581 582 583 584 Base 768000 893440 888832 905728 893952 892928 892416 895488 End 779340 893465 888847 905764 894020 892982 892424 895578 End1 779776 893952 889344 906240 894464 893440 892928 896000 Wr Pntr 768000 893440 888832 905728 893952 892928 892416 895488 Rd Pntr 768000 893440 888832 905728 893952 892928 892416 895578 Length 11340 25 15 36 68 54 8 90 Number 585 586 598 603 605 606 619 665 Base 1210368 910336 333312 898048 782336 904192 896000 386048 End 1211403 1209884 333314 898715 782352 904210 896839 386440 End1 1211904 1210368 333824 899072 782848 904704 897024 386560 Wr Pntr 1210368 910336 333312 898048 782336 904192 896000 386048 Rd Pntr 1211403 910336 333312 898715 782336 904192 896839 386230 Length 1035 299548 2 667 16 18 839 392 Number 670 674 695 698 701 989 991 992 Base 890880 767488 897024 889856 781824 304128 307200 306688 End 891170 767611 897517 889946 782013 306628 310481 306693 End1 891392 768000 897536 890368 782336 306688 310784 307200 Wr Pntr 890880 767488 897024 889856 781824 304128 307200 306688 Rd Pntr 890880 767488 897024 889856 781824 304128 310481 306693 Length 290 123 493 90 189 2500 3281 5 Number 993 994 995 996 997 998 999 Base 302592 20480 302080 21504 22016 20992 333824 End 302692 20510 302090 21604 302022 21042 385076 End1 303104 20992 302592 22016 302080 21504 385536 Wr Pntr 302592 20480 302080 21504 22016 20992 333824 Rd Pntr 302692 20510 302090 21604 302022 21042 335076 Length 100 30 10 100 280006 50 51252 dumping /fiocom/, unit = 2 NFiles = 49 SizExt = 0 WInBlk = 512 defal = F LstWrd = 1441280 FType=2 FMxFil=10000 Number 0 0 0 0 0 0 0 501 Base 453919 448628 640376 645014 453237 435538 898789 20480 End 453920 451031 643979 688789 453721 441276 1441280 21480 End1 453920 451031 643979 688789 453721 441276 1441280 21480 Wr Pntr 453919 448628 640376 645014 453237 435538 898789 20480 Rd Pntr 453919 448628 640376 645014 453237 435538 898789 20480 Length 1 2403 3603 43775 484 5738 542491 1000 Number 502 503 507 508 511 520 521 522 Base 21480 458845 459034 43820 43835 434826 451031 451066 End 43530 458944 629036 43835 45727 434831 451066 451102 End1 43530 458944 629036 43835 45727 434831 451066 451102 Wr Pntr 21480 458845 459034 43820 43835 434826 451031 451066 Rd Pntr 21480 458845 459034 43820 43835 434826 451031 451066 Length 22050 99 170002 15 1892 5 35 36 Number 524 528 532 551 552 562 563 565 Base 451102 441465 442131 434846 434831 329358 453824 453842 End 452398 442131 442797 434871 434846 434826 453842 453857 End1 452398 442131 442797 434871 434846 434826 453842 453857 Wr Pntr 451102 441465 442131 434846 434831 329358 453824 453842 Rd Pntr 451102 441465 442131 434846 434831 329358 453824 453842 Length 1296 666 666 25 15 105468 18 15 Number 570 575 577 579 580 581 582 583 Base 688789 629036 442865 453737 453752 442797 453857 453911 End 898789 640376 442890 453752 453824 442865 453911 453919 End1 898789 640376 442890 453752 453824 442865 453911 453919 Wr Pntr 688789 629036 442865 453737 453752 442797 453857 453911 Rd Pntr 688789 629036 442865 453737 453752 442797 453857 453911 Length 210000 11340 25 15 72 68 54 8 Number 584 585 586 603 605 619 665 670 Base 46119 643979 442890 434871 453721 452398 45727 43530 End 46209 645014 448628 435538 453737 453237 46119 43820 End1 46209 645014 448628 435538 453737 453237 46119 43820 Wr Pntr 46119 643979 442890 434871 453721 452398 45727 43530 Rd Pntr 46119 643979 442890 434871 453721 452398 45727 43530 Length 90 1035 5738 667 16 839 392 290 Number 671 674 695 698 701 989 993 997 Base 453920 458722 46209 458944 441276 46702 49202 49302 End 458722 458845 46702 459034 441465 49202 49302 329308 End1 458722 458845 46702 459034 441465 49202 49302 329308 Wr Pntr 453920 458722 46209 458944 441276 46702 49202 49302 Rd Pntr 453920 458722 46209 458944 441276 46702 49202 49302 Length 4802 123 493 90 189 2500 100 280006 Number 998 Base 329308 End 329358 End1 329358 Wr Pntr 329308 Rd Pntr 329308 Length 50 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 66048 FType=2 FMxFil=10000 Number 0 Base 20480 End 66048 End1 66048 Wr Pntr 20480 Rd Pntr 20480 Length 45568 Error termination in NtrErr: NtrErr Called from FileIO.