Entering Link 1 = C:\G03W\l1.exe PID= 9228. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 14-Feb-2011 ****************************************** %chk=//icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/freezeAM2ndopt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. ----------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq ram1 geom=connectivity ----------------------------------------------------------- 1/5=1,11=1,14=-1,18=120,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=3,7=1,11=1,20=5,22=1,24=3,35=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7//16; 1/5=1,11=1,14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; 2/9=110/2; 3/5=2,11=1,12=1,16=1,25=1,30=1/1; 4/5=5,7=1,11=1,16=3,20=5,22=1,24=3,35=1/1,2; 7//16; 1/5=1,11=1,14=-1,18=20/3(-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 H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 H 8 B10 6 A9 4 D8 0 C 8 B11 6 A10 4 D9 0 H 12 B12 8 A11 6 D10 0 C 12 B13 8 A12 6 D11 0 H 14 B14 12 A13 8 D12 0 H 14 B15 12 A14 8 D13 0 Variables: B1 1.10079 B2 1.09893 B3 1.39205 B4 1.10167 B5 1.38742 B6 1.10168 B7 1.39204 B8 1.10106 B9 1.09887 B10 2.41107 B11 2.1 B12 1.10041 B13 1.39409 B14 1.10041 B15 1.0998 A1 114.72328 A2 119.56161 A3 119.35161 A4 121.05649 A5 118.89433 A6 121.05798 A7 120.61624 A8 119.56557 A9 90.41165 A10 99.93988 A11 91.64018 A12 109.91995 A13 119.37846 A14 119.45115 D1 -155.00182 D2 1.27626 D3 -169.02584 D4 170.33753 D5 -0.02704 D6 -37.4796 D7 169.04068 D8 84.9257 D9 59.40771 D10 -173.81918 D11 -51.65123 D12 -103.82137 D13 104.84121 The following ModRedundant input section has been read: B 8 12 D B 1 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 estimate D2E/DX2 ! ! R2 R(1,3) 1.0989 estimate D2E/DX2 ! ! R3 R(1,4) 1.3921 estimate D2E/DX2 ! ! R4 R(1,14) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R5 R(1,15) 2.399 estimate D2E/DX2 ! ! R6 R(1,16) 2.4115 estimate D2E/DX2 ! ! R7 R(2,14) 2.3836 estimate D2E/DX2 ! ! R8 R(3,14) 2.5598 estimate D2E/DX2 ! ! R9 R(4,5) 1.1017 estimate D2E/DX2 ! ! R10 R(4,6) 1.3874 estimate D2E/DX2 ! ! R11 R(4,14) 2.7128 estimate D2E/DX2 ! ! R12 R(6,7) 1.1017 estimate D2E/DX2 ! ! R13 R(6,8) 1.392 estimate D2E/DX2 ! ! R14 R(6,12) 2.7124 estimate D2E/DX2 ! ! R15 R(8,9) 1.1011 estimate D2E/DX2 ! ! R16 R(8,10) 1.0989 estimate D2E/DX2 ! ! R17 R(8,11) 2.4111 estimate D2E/DX2 ! ! R18 R(8,12) 2.1 calc D2E/DXDY, step= 0.0026 ! ! R19 R(8,13) 2.3986 estimate D2E/DX2 ! ! R20 R(9,12) 2.3845 estimate D2E/DX2 ! ! R21 R(10,12) 2.5599 estimate D2E/DX2 ! ! R22 R(11,12) 1.0998 estimate D2E/DX2 ! ! R23 R(12,13) 1.1004 estimate D2E/DX2 ! ! R24 R(12,14) 1.3941 estimate D2E/DX2 ! ! R25 R(14,15) 1.1004 estimate D2E/DX2 ! ! R26 R(14,16) 1.0998 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.7233 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.6465 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.5616 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.3516 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.0565 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.8912 estimate D2E/DX2 ! ! A7 A(4,6,7) 118.8943 estimate D2E/DX2 ! ! A8 A(4,6,8) 121.058 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.3498 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.6162 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.5656 estimate D2E/DX2 ! ! A12 A(9,8,10) 114.739 estimate D2E/DX2 ! ! A13 A(11,12,13) 115.1133 estimate D2E/DX2 ! ! A14 A(11,12,14) 119.4657 estimate D2E/DX2 ! ! A15 A(13,12,14) 119.3795 estimate D2E/DX2 ! ! A16 A(12,14,15) 119.3785 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.4511 estimate D2E/DX2 ! ! A18 A(15,14,16) 115.1255 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -152.2254 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 37.4725 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 1.2763 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -169.0258 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 170.3375 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.027 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0083 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -170.3729 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -37.4796 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 169.0407 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 152.199 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -1.2807 estimate D2E/DX2 ! ! D13 D(11,12,14,15) 151.3456 estimate D2E/DX2 ! ! D14 D(11,12,14,16) 0.0082 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 0.0039 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -151.3335 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.100792 3 1 0 0.998198 0.000000 -0.459612 4 6 0 -1.082808 -0.511690 -0.709585 5 1 0 -0.920103 -0.929718 -1.715793 6 6 0 -2.383230 -0.326453 -0.262894 7 1 0 -3.218356 -0.602208 -0.926383 8 6 0 -2.646630 0.376504 0.909385 9 1 0 -1.981916 0.280905 1.781939 10 1 0 -3.679627 0.665685 1.147719 11 1 0 -2.581475 2.458912 -0.304120 12 6 0 -1.787611 2.229652 0.421604 13 1 0 -1.959742 2.612846 1.438676 14 6 0 -0.480884 2.044017 -0.027272 15 1 0 0.359018 2.283386 0.642190 16 1 0 -0.260843 2.129401 -1.101447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100792 0.000000 3 H 1.098928 1.852365 0.000000 4 C 1.392053 2.170660 2.157522 0.000000 5 H 2.157525 3.105498 2.474318 1.101669 0.000000 6 C 2.419808 2.765140 3.402841 1.387423 2.148391 7 H 3.402742 3.850961 4.284840 2.148431 2.452019 8 C 2.823719 2.680120 3.911609 2.419812 3.402745 9 H 2.679964 2.114441 3.739591 2.764832 3.850609 10 H 3.911528 3.739652 4.990862 3.402831 4.284856 11 H 3.578093 3.831975 4.345628 3.351847 4.029366 12 C 2.888710 2.937379 3.675407 3.048161 3.911860 13 H 3.568941 3.283553 4.379483 3.891884 4.856056 14 C 2.100000 2.383649 2.559807 2.712840 3.447770 15 H 2.398990 2.356493 2.614645 3.423245 4.185722 16 H 2.411550 3.074450 2.555677 2.793661 3.189084 6 7 8 9 10 6 C 0.000000 7 H 1.101677 0.000000 8 C 1.392037 2.157497 0.000000 9 H 2.170549 3.105428 1.101060 0.000000 10 H 2.157502 2.474313 1.098869 1.852705 0.000000 11 H 2.792715 3.187991 2.411071 3.074870 2.555276 12 C 2.712373 3.447250 2.100000 2.384508 2.559875 13 H 3.422596 4.184995 2.398581 2.357174 2.614210 14 C 3.048535 3.912117 2.889357 2.938521 3.675916 15 H 3.892346 4.856405 3.569525 3.284650 4.379859 16 H 3.352449 4.029791 3.578837 3.833138 4.346182 11 12 13 14 15 11 H 0.000000 12 C 1.099752 0.000000 13 H 1.856766 1.100410 0.000000 14 C 2.158995 1.394089 2.158608 0.000000 15 H 3.093995 2.158601 2.473778 1.100415 0.000000 16 H 2.475811 2.158877 3.093897 1.099800 1.856936 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370294 1.412344 0.508739 2 1 0 0.106880 1.057409 1.516894 3 1 0 0.262152 2.495787 0.360081 4 6 0 1.260785 0.695623 -0.285709 5 1 0 1.861482 1.228879 -1.039682 6 6 0 1.262818 -0.691798 -0.285903 7 1 0 1.864953 -1.223137 -1.040095 8 6 0 0.374831 -1.411371 0.508743 9 1 0 0.111221 -1.057028 1.517348 10 1 0 0.269951 -2.495069 0.360042 11 1 0 -1.319058 -1.239874 -1.198475 12 6 0 -1.449304 -0.699157 -0.249730 13 1 0 -2.017587 -1.240050 0.521885 14 6 0 -1.451817 0.694930 -0.249701 15 1 0 -2.022001 1.233724 0.521987 16 1 0 -1.323631 1.235932 -1.198619 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3872487 3.8554332 2.4532332 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8875137536 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.699D+00 DiagD=T ESCF= 9.160441 Diff= 0.482D+01 RMSDP= 0.243D+00. It= 2 PL= 0.537D-01 DiagD=T ESCF= 3.457476 Diff=-0.570D+01 RMSDP= 0.624D-02. It= 3 PL= 0.143D-01 DiagD=F ESCF= 3.066560 Diff=-0.391D+00 RMSDP= 0.266D-02. It= 4 PL= 0.889D-03 DiagD=F ESCF= 3.016728 Diff=-0.498D-01 RMSDP= 0.534D-03. It= 5 PL= 0.479D-03 DiagD=F ESCF= 3.027954 Diff= 0.112D-01 RMSDP= 0.385D-03. 3-point extrapolation. It= 6 PL= 0.310D-03 DiagD=F ESCF= 3.027210 Diff=-0.744D-03 RMSDP= 0.636D-03. It= 7 PL= 0.107D-02 DiagD=F ESCF= 3.026023 Diff=-0.119D-02 RMSDP= 0.527D-03. It= 8 PL= 0.442D-03 DiagD=F ESCF= 3.028050 Diff= 0.203D-02 RMSDP= 0.393D-03. It= 9 PL= 0.285D-03 DiagD=F ESCF= 3.027281 Diff=-0.769D-03 RMSDP= 0.740D-03. It= 10 PL= 0.570D-04 DiagD=F ESCF= 3.025490 Diff=-0.179D-02 RMSDP= 0.119D-03. 4-point extrapolation. It= 11 PL= 0.392D-04 DiagD=F ESCF= 3.026343 Diff= 0.853D-03 RMSDP= 0.911D-04. It= 12 PL= 0.675D-04 DiagD=F ESCF= 3.026262 Diff=-0.807D-04 RMSDP= 0.405D-03. It= 13 PL= 0.336D-04 DiagD=F ESCF= 3.025737 Diff=-0.525D-03 RMSDP= 0.585D-04. It= 14 PL= 0.183D-04 DiagD=F ESCF= 3.026268 Diff= 0.531D-03 RMSDP= 0.440D-04. 3-point extrapolation. It= 15 PL= 0.128D-04 DiagD=F ESCF= 3.026258 Diff=-0.959D-05 RMSDP= 0.105D-03. It= 16 PL= 0.490D-04 DiagD=F ESCF= 3.026253 Diff=-0.508D-05 RMSDP= 0.516D-04. It= 17 PL= 0.147D-04 DiagD=F ESCF= 3.026263 Diff= 0.996D-05 RMSDP= 0.391D-04. It= 18 PL= 0.120D-04 DiagD=F ESCF= 3.026255 Diff=-0.759D-05 RMSDP= 0.113D-03. It= 19 PL= 0.384D-05 DiagD=F ESCF= 3.026219 Diff=-0.368D-04 RMSDP= 0.272D-05. It= 20 PL= 0.234D-05 DiagD=F ESCF= 3.026245 Diff= 0.264D-04 RMSDP= 0.216D-05. 3-point extrapolation. It= 21 PL= 0.138D-05 DiagD=F ESCF= 3.026245 Diff=-0.233D-07 RMSDP= 0.420D-05. It= 22 PL= 0.480D-05 DiagD=F ESCF= 3.026245 Diff=-0.212D-07 RMSDP= 0.271D-05. It= 23 PL= 0.179D-05 DiagD=F ESCF= 3.026245 Diff= 0.389D-07 RMSDP= 0.204D-05. It= 24 PL= 0.121D-05 DiagD=F ESCF= 3.026245 Diff=-0.206D-07 RMSDP= 0.443D-05. It= 25 PL= 0.259D-06 DiagD=F ESCF= 3.026245 Diff=-0.612D-07 RMSDP= 0.486D-06. 4-point extrapolation. It= 26 PL= 0.156D-06 DiagD=F ESCF= 3.026245 Diff= 0.347D-07 RMSDP= 0.372D-06. It= 27 PL= 0.192D-06 DiagD=F ESCF= 3.026245 Diff= 0.619D-09 RMSDP= 0.183D-05. It= 28 PL= 0.110D-06 DiagD=F ESCF= 3.026245 Diff=-0.116D-07 RMSDP= 0.240D-06. It= 29 PL= 0.827D-07 DiagD=F ESCF= 3.026245 Diff= 0.968D-08 RMSDP= 0.180D-06. 3-point extrapolation. It= 30 PL= 0.605D-07 DiagD=F ESCF= 3.026245 Diff=-0.163D-09 RMSDP= 0.445D-06. It= 31 PL= 0.236D-06 DiagD=F ESCF= 3.026245 Diff=-0.681D-10 RMSDP= 0.210D-06. It= 32 PL= 0.711D-07 DiagD=F ESCF= 3.026245 Diff= 0.150D-09 RMSDP= 0.159D-06. It= 33 PL= 0.473D-07 DiagD=F ESCF= 3.026245 Diff=-0.130D-09 RMSDP= 0.326D-06. It= 34 PL= 0.335D-07 DiagD=F ESCF= 3.026245 Diff=-0.331D-09 RMSDP= 0.436D-07. Energy= 0.111214634718 NIter= 35. Dipole moment= -0.221663 -0.000499 0.044289 ********************************************************************** 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) Virtual (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 -- -1.36291 -1.16801 -1.10117 -0.89293 -0.80991 Alpha occ. eigenvalues -- -0.68325 -0.61722 -0.58313 -0.52910 -0.50915 Alpha occ. eigenvalues -- -0.49543 -0.47096 -0.45576 -0.43829 -0.42496 Alpha occ. eigenvalues -- -0.32449 -0.32417 Alpha virt. eigenvalues -- 0.02503 0.03227 0.10789 0.15402 0.15551 Alpha virt. eigenvalues -- 0.16268 0.16424 0.16917 0.17019 0.18747 Alpha virt. eigenvalues -- 0.18840 0.19137 0.20399 0.20429 0.20500 Alpha virt. eigenvalues -- 0.21951 0.22249 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167375 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891474 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.899035 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165263 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878648 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165219 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878657 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.167430 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891465 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.898998 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.893899 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207173 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.897147 0.000000 0.000000 0.000000 14 C 0.000000 4.207202 0.000000 0.000000 15 H 0.000000 0.000000 0.897127 0.000000 16 H 0.000000 0.000000 0.000000 0.893887 Mulliken atomic charges: 1 1 C -0.167375 2 H 0.108526 3 H 0.100965 4 C -0.165263 5 H 0.121352 6 C -0.165219 7 H 0.121343 8 C -0.167430 9 H 0.108535 10 H 0.101002 11 H 0.106101 12 C -0.207173 13 H 0.102853 14 C -0.207202 15 H 0.102873 16 H 0.106113 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.042116 2 H 0.000000 3 H 0.000000 4 C -0.043911 5 H 0.000000 6 C -0.043877 7 H 0.000000 8 C 0.042107 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.001780 13 H 0.000000 14 C 0.001784 15 H 0.000000 16 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 -0.002538997 0.011487163 -0.000186799 2 1 -0.000048525 -0.000006407 0.000070337 3 1 -0.000007867 -0.000000719 -0.000002698 4 6 -0.000009984 -0.000029327 -0.000053089 5 1 0.000030396 -0.000009136 -0.000025892 6 6 -0.000045399 -0.000077552 -0.000051256 7 1 -0.000032945 0.000002128 -0.000007176 8 6 0.004845811 0.010395963 -0.002559644 9 1 -0.000038528 0.000046041 -0.000099237 10 1 -0.000011154 0.000015113 0.000011394 11 1 0.000020955 0.000018534 -0.000065617 12 6 -0.004893067 -0.010357345 0.002837123 13 1 0.000001933 -0.000000925 0.000007787 14 6 0.002756307 -0.011475649 0.000138472 15 1 0.000001675 -0.000013885 -0.000010598 16 1 -0.000030609 0.000006002 -0.000003107 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487163 RMS 0.003400870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004425250 RMS 0.001318163 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042852 RMS(Int)= 0.00050583 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00050583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000394 0.000691 0.000218 2 1 0 -0.000468 0.000258 1.101161 3 1 0 0.998092 0.000129 -0.459569 4 6 0 -1.083100 -0.511452 -0.709573 5 1 0 -0.920162 -0.929483 -1.715743 6 6 0 -2.383520 -0.326571 -0.262963 7 1 0 -3.218640 -0.602442 -0.926410 8 6 0 -2.646713 0.376312 0.909377 9 1 0 -1.981795 0.280622 1.781803 10 1 0 -3.679560 0.665568 1.147952 11 1 0 -2.581161 2.458533 -0.304306 12 6 0 -1.787318 2.229293 0.421493 13 1 0 -1.959486 2.612524 1.438569 14 6 0 -0.480486 2.043841 -0.027381 15 1 0 0.359293 2.283750 0.642244 16 1 0 -0.260593 2.129667 -1.101674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100943 0.000000 3 H 1.099262 1.852835 0.000000 4 C 1.392245 2.170874 2.157678 0.000000 5 H 2.157712 3.105672 2.474238 1.101669 0.000000 6 C 2.419846 2.765246 3.403041 1.387348 2.148368 7 H 3.402869 3.851093 4.285074 2.148448 2.452142 8 C 2.823237 2.679703 3.911538 2.419506 3.402548 9 H 2.679245 2.113654 3.739271 2.764414 3.850226 10 H 3.910962 3.739057 4.990727 3.402555 4.284765 11 H 3.576882 3.831244 4.344987 3.351006 4.028614 12 C 2.887428 2.936559 3.674773 3.047445 3.911215 13 H 3.567712 3.282610 4.378904 3.891246 4.855480 14 C 2.098979 2.383329 2.559246 2.712573 3.447396 15 H 2.398735 2.356772 2.614762 3.423604 4.185926 16 H 2.411308 3.074821 2.555684 2.793880 3.189124 6 7 8 9 10 6 C 0.000000 7 H 1.101677 0.000000 8 C 1.392011 2.157585 0.000000 9 H 2.170514 3.105479 1.101090 0.000000 10 H 2.157485 2.474525 1.098799 1.852662 0.000000 11 H 2.792415 3.187941 2.411010 3.074798 2.555437 12 C 2.712265 3.447354 2.100030 2.384445 2.559992 13 H 3.422469 4.185045 2.398535 2.357132 2.614145 14 C 3.048917 3.912615 2.889759 2.938710 3.676292 15 H 3.893097 4.857200 3.570120 3.285089 4.380250 16 H 3.353112 4.030531 3.579406 3.833528 4.346693 11 12 13 14 15 11 H 0.000000 12 C 1.099782 0.000000 13 H 1.856827 1.100432 0.000000 14 C 2.159049 1.394163 2.158669 0.000000 15 H 3.093990 2.158620 2.473654 1.100538 0.000000 16 H 2.475679 2.158901 3.093901 1.099919 1.857215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.362533 1.413623 0.508856 2 1 0 0.101183 1.057193 1.517186 3 1 0 0.249486 2.496932 0.360399 4 6 0 1.257148 0.701696 -0.285607 5 1 0 1.855188 1.238253 -1.039351 6 6 0 1.266493 -0.685620 -0.285933 7 1 0 1.871464 -1.213835 -1.040049 8 6 0 0.382047 -1.409547 0.508662 9 1 0 0.116626 -1.056404 1.517246 10 1 0 0.282457 -2.493687 0.360062 11 1 0 -1.312364 -1.245886 -1.198719 12 6 0 -1.445455 -0.705989 -0.249868 13 1 0 -2.011131 -1.249857 0.521605 14 6 0 -1.455154 0.688141 -0.249697 15 1 0 -2.028639 1.223735 0.521949 16 1 0 -1.329936 1.229730 -1.198814 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879231 3.8558838 2.4536630 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8910904128 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 8.782512 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.416172 Diff=-0.537D+01 RMSDP= 0.583D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.058909 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.139D-02 DiagD=F ESCF= 3.013836 Diff=-0.451D-01 RMSDP= 0.223D-03. It= 5 PL= 0.567D-03 DiagD=F ESCF= 3.025754 Diff= 0.119D-01 RMSDP= 0.105D-03. It= 6 PL= 0.249D-03 DiagD=F ESCF= 3.025681 Diff=-0.736D-04 RMSDP= 0.103D-03. It= 7 PL= 0.527D-04 DiagD=F ESCF= 3.025634 Diff=-0.464D-04 RMSDP= 0.233D-04. It= 8 PL= 0.286D-04 DiagD=F ESCF= 3.025650 Diff= 0.155D-04 RMSDP= 0.176D-04. 3-point extrapolation. It= 9 PL= 0.166D-04 DiagD=F ESCF= 3.025648 Diff=-0.153D-05 RMSDP= 0.314D-04. It= 10 PL= 0.529D-04 DiagD=F ESCF= 3.025646 Diff=-0.188D-05 RMSDP= 0.230D-04. It= 11 PL= 0.211D-04 DiagD=F ESCF= 3.025650 Diff= 0.333D-05 RMSDP= 0.173D-04. It= 12 PL= 0.130D-04 DiagD=F ESCF= 3.025648 Diff=-0.149D-05 RMSDP= 0.340D-04. It= 13 PL= 0.151D-05 DiagD=F ESCF= 3.025645 Diff=-0.372D-05 RMSDP= 0.498D-05. 4-point extrapolation. It= 14 PL= 0.117D-05 DiagD=F ESCF= 3.025646 Diff= 0.186D-05 RMSDP= 0.382D-05. It= 15 PL= 0.263D-05 DiagD=F ESCF= 3.025646 Diff=-0.141D-06 RMSDP= 0.159D-04. It= 16 PL= 0.865D-06 DiagD=F ESCF= 3.025645 Diff=-0.837D-06 RMSDP= 0.224D-05. It= 17 PL= 0.533D-06 DiagD=F ESCF= 3.025646 Diff= 0.839D-06 RMSDP= 0.168D-05. 3-point extrapolation. It= 18 PL= 0.409D-06 DiagD=F ESCF= 3.025646 Diff=-0.140D-07 RMSDP= 0.454D-05. It= 19 PL= 0.171D-05 DiagD=F ESCF= 3.025646 Diff=-0.561D-08 RMSDP= 0.192D-05. It= 20 PL= 0.468D-06 DiagD=F ESCF= 3.025646 Diff= 0.114D-07 RMSDP= 0.146D-05. It= 21 PL= 0.419D-06 DiagD=F ESCF= 3.025646 Diff=-0.105D-07 RMSDP= 0.461D-05. It= 22 PL= 0.150D-06 DiagD=F ESCF= 3.025646 Diff=-0.600D-07 RMSDP= 0.206D-07. Energy= 0.111192631479 NIter= 23. Dipole moment= -0.221811 -0.001423 0.044214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002394311 0.011599996 -0.000235536 2 1 -0.000027820 -0.000030935 -0.000035048 3 1 -0.000197665 0.000013859 0.000108849 4 6 -0.000031223 -0.000035360 -0.000048056 5 1 0.000040566 -0.000014204 -0.000012253 6 6 0.000058003 -0.000139585 -0.000192069 7 1 -0.000032608 -0.000003941 0.000004164 8 6 0.004910073 0.010607169 -0.002452373 9 1 -0.000062225 0.000024287 -0.000097516 10 1 -0.000054198 0.000023933 0.000019148 11 1 0.000040447 0.000035066 -0.000052413 12 6 -0.005089128 -0.010435736 0.002910856 13 1 0.000008511 0.000014484 -0.000012838 14 6 0.002906876 -0.011662222 0.000095128 15 1 -0.000046118 -0.000015770 -0.000072719 16 1 -0.000029181 0.000018960 0.000072677 ------------------------------------------------------------------- Cartesian Forces: Max 0.011662222 RMS 0.003448689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004520674 RMS 0.001331326 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00042858 RMS(Int)= 0.00050580 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00050580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000010 -0.000205 -0.000041 2 1 0 -0.000245 -0.000231 1.100781 3 1 0 0.998259 -0.000117 -0.459376 4 6 0 -1.082660 -0.511871 -0.709804 5 1 0 -0.919963 -0.930013 -1.715966 6 6 0 -2.382943 -0.326298 -0.263081 7 1 0 -3.218221 -0.602001 -0.926398 8 6 0 -2.646027 0.377054 0.909261 9 1 0 -1.981274 0.281005 1.781927 10 1 0 -3.679489 0.665779 1.147678 11 1 0 -2.581735 2.459251 -0.304171 12 6 0 -1.788022 2.229591 0.421773 13 1 0 -1.959828 2.613263 1.438853 14 6 0 -0.481262 2.043754 -0.027153 15 1 0 0.358679 2.283148 0.642289 16 1 0 -0.261288 2.129130 -1.101372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100821 0.000000 3 H 1.098859 1.852323 0.000000 4 C 1.392027 2.170625 2.157506 0.000000 5 H 2.157612 3.105549 2.474530 1.101669 0.000000 6 C 2.419502 2.764722 3.402566 1.387348 2.148408 7 H 3.402544 3.850578 4.284750 2.148408 2.452142 8 C 2.823237 2.679401 3.911042 2.419850 3.402872 9 H 2.679548 2.113654 3.738996 2.764938 3.850740 10 H 3.911458 3.739332 4.990728 3.403030 4.285089 11 H 3.578662 3.832366 4.346140 3.352510 4.030107 12 C 2.889113 2.937568 3.675783 3.048543 3.912359 13 H 3.569537 3.283992 4.379875 3.892635 4.856851 14 C 2.100030 2.383587 2.559923 2.712731 3.447875 15 H 2.398944 2.356450 2.614579 3.423119 4.185772 16 H 2.411488 3.074378 2.555838 2.793361 3.189033 6 7 8 9 10 6 C 0.000000 7 H 1.101677 0.000000 8 C 1.392229 2.157684 0.000000 9 H 2.170763 3.105602 1.101212 0.000000 10 H 2.157658 2.474233 1.099203 1.853174 0.000000 11 H 2.792935 3.188032 2.410829 3.075242 2.555282 12 C 2.712107 3.446876 2.098979 2.384188 2.559314 13 H 3.422955 4.185199 2.398326 2.357453 2.614328 14 C 3.047819 3.911472 2.888074 2.937702 3.675282 15 H 3.891708 4.855829 3.568295 3.283707 4.379280 16 H 3.351608 4.029038 3.577625 3.832406 4.345540 11 12 13 14 15 11 H 0.000000 12 C 1.099872 0.000000 13 H 1.857046 1.100533 0.000000 14 C 2.159019 1.394164 2.158627 0.000000 15 H 3.093999 2.158662 2.473654 1.100437 0.000000 16 H 2.475679 2.158931 3.093892 1.099830 1.856996 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377520 -1.410542 0.508659 2 1 0 -0.112290 -1.056808 1.516792 3 1 0 -0.274671 -2.494443 0.360100 4 6 0 -1.264481 -0.689451 -0.285739 5 1 0 -1.868027 -1.219589 -1.039637 6 6 0 -1.259197 0.697887 -0.285800 7 1 0 -1.858683 1.232535 -1.039764 8 6 0 -0.367068 1.412676 0.508860 9 1 0 -0.105520 1.056835 1.517640 10 1 0 -0.257278 2.496254 0.360360 11 1 0 1.325387 1.233690 -1.198670 12 6 0 1.452664 0.692374 -0.249726 13 1 0 2.024262 1.230076 0.521848 14 6 0 1.447985 -0.701781 -0.249839 15 1 0 2.015570 -1.243562 0.521707 16 1 0 1.316950 -1.241974 -1.198863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3879169 3.8558888 2.4536629 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.8910885732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.193471 Diff= 0.959D+02 RMSDP= 0.243D+00. It= 2 PL= 0.471D-01 DiagD=T ESCF= 19.862798 Diff=-0.803D+02 RMSDP= 0.455D-01. It= 3 PL= 0.260D-01 DiagD=F ESCF= 5.916646 Diff=-0.139D+02 RMSDP= 0.431D-01. It= 4 PL= 0.666D-02 DiagD=F ESCF= -1.209494 Diff=-0.713D+01 RMSDP= 0.748D-02. It= 5 PL= 0.554D-02 DiagD=F ESCF= 3.112349 Diff= 0.432D+01 RMSDP= 0.363D-02. It= 6 PL= 0.197D-02 DiagD=F ESCF= 3.037394 Diff=-0.750D-01 RMSDP= 0.182D-02. It= 7 PL= 0.546D-03 DiagD=F ESCF= 3.022745 Diff=-0.146D-01 RMSDP= 0.443D-03. It= 8 PL= 0.193D-03 DiagD=F ESCF= 3.026485 Diff= 0.374D-02 RMSDP= 0.285D-03. It= 9 PL= 0.113D-03 DiagD=F ESCF= 3.026103 Diff=-0.382D-03 RMSDP= 0.468D-03. It= 10 PL= 0.524D-04 DiagD=F ESCF= 3.025386 Diff=-0.717D-03 RMSDP= 0.107D-03. It= 11 PL= 0.320D-04 DiagD=F ESCF= 3.025688 Diff= 0.302D-03 RMSDP= 0.637D-04. 3-point extrapolation. It= 12 PL= 0.216D-04 DiagD=F ESCF= 3.025668 Diff=-0.195D-04 RMSDP= 0.124D-03. It= 13 PL= 0.850D-04 DiagD=F ESCF= 3.025648 Diff=-0.199D-04 RMSDP= 0.732D-04. It= 14 PL= 0.281D-04 DiagD=F ESCF= 3.025685 Diff= 0.368D-04 RMSDP= 0.624D-04. It= 15 PL= 0.223D-04 DiagD=F ESCF= 3.025667 Diff=-0.182D-04 RMSDP= 0.148D-03. It= 16 PL= 0.127D-04 DiagD=F ESCF= 3.025603 Diff=-0.641D-04 RMSDP= 0.158D-04. 4-point extrapolation. It= 17 PL= 0.745D-05 DiagD=F ESCF= 3.025644 Diff= 0.416D-04 RMSDP= 0.639D-05. It= 18 PL= 0.172D-05 DiagD=F ESCF= 3.025647 Diff= 0.264D-05 RMSDP= 0.589D-05. It= 19 PL= 0.153D-05 DiagD=F ESCF= 3.025644 Diff=-0.296D-05 RMSDP= 0.315D-05. It= 20 PL= 0.889D-06 DiagD=F ESCF= 3.025644 Diff=-0.349D-07 RMSDP= 0.229D-05. 3-point extrapolation. It= 21 PL= 0.692D-06 DiagD=F ESCF= 3.025644 Diff=-0.253D-07 RMSDP= 0.540D-05. It= 22 PL= 0.289D-05 DiagD=F ESCF= 3.025644 Diff=-0.156D-07 RMSDP= 0.249D-05. It= 23 PL= 0.888D-06 DiagD=F ESCF= 3.025644 Diff= 0.307D-07 RMSDP= 0.209D-05. It= 24 PL= 0.686D-06 DiagD=F ESCF= 3.025644 Diff=-0.205D-07 RMSDP= 0.493D-05. It= 25 PL= 0.407D-06 DiagD=F ESCF= 3.025644 Diff=-0.717D-07 RMSDP= 0.535D-06. 4-point extrapolation. It= 26 PL= 0.231D-06 DiagD=F ESCF= 3.025644 Diff= 0.463D-07 RMSDP= 0.215D-06. It= 27 PL= 0.708D-07 DiagD=F ESCF= 3.025644 Diff= 0.285D-08 RMSDP= 0.208D-06. It= 28 PL= 0.553D-07 DiagD=F ESCF= 3.025644 Diff=-0.322D-08 RMSDP= 0.104D-06. It= 29 PL= 0.336D-07 DiagD=F ESCF= 3.025644 Diff=-0.440D-10 RMSDP= 0.753D-07. Energy= 0.111192543882 NIter= 30. Dipole moment= 0.221814 -0.000426 0.044214 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002469767 0.011698433 -0.000080914 2 1 -0.000035003 -0.000033582 0.000059291 3 1 0.000031578 -0.000003639 -0.000023312 4 6 -0.000189499 -0.000051274 -0.000097044 5 1 0.000035476 -0.000015884 -0.000016172 6 6 -0.000027294 -0.000089516 -0.000060229 7 1 -0.000033682 -0.000001445 0.000010214 8 6 0.004735127 0.010545884 -0.002520282 9 1 -0.000123931 0.000036731 -0.000168106 10 1 0.000203601 -0.000027956 -0.000016082 11 1 0.000068853 0.000025028 -0.000005857 12 6 -0.005080481 -0.010496549 0.002910000 13 1 0.000000170 -0.000009193 -0.000070104 14 6 0.002930069 -0.011607241 0.000085174 15 1 -0.000011936 0.000004437 -0.000024307 16 1 -0.000033282 0.000025764 0.000017729 ------------------------------------------------------------------- Cartesian Forces: Max 0.011698433 RMS 0.003448724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004503396 RMS 0.001331182 Search for a saddle point. Step number 1 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.08004 -0.01573 0.02132 0.02153 0.02181 Eigenvalues --- 0.02249 0.02283 0.02309 0.02353 0.02383 Eigenvalues --- 0.02517 0.02525 0.02630 0.02664 0.02949 Eigenvalues --- 0.05097 0.09109 0.14800 0.14862 0.14977 Eigenvalues --- 0.15656 0.15700 0.15898 0.15899 0.16000 Eigenvalues --- 0.16041 0.16311 0.20893 0.30838 0.31460 Eigenvalues --- 0.31888 0.32399 0.33129 0.33209 0.33500 Eigenvalues --- 0.33507 0.33672 0.33798 0.44463 0.44744 Eigenvalues --- 0.46200 0.474431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01078 -0.01673 -0.12658 0.40494 0.10723 R6 R7 R8 R9 R10 1 0.10444 0.12944 0.17093 0.00753 0.07394 R11 R12 R13 R14 R15 1 0.16614 0.00748 -0.12698 0.16372 -0.01109 R16 R17 R18 R19 R20 1 -0.01749 0.10263 0.40728 0.10535 0.12936 R21 R22 R23 R24 R25 1 0.17455 -0.01127 -0.01134 -0.14679 -0.01158 R26 A1 A2 A3 A4 1 -0.01151 0.01061 0.05023 0.06353 0.00134 A5 A6 A7 A8 A9 1 0.02433 -0.02447 -0.02389 0.02343 0.00156 A10 A11 A12 A13 A14 1 0.05037 0.06393 0.01113 -0.00063 0.06682 A15 A16 A17 A18 D1 1 0.06621 0.06672 0.06735 -0.00063 -0.20186 D2 D3 D4 D5 D6 1 -0.20772 0.10720 0.10134 0.00752 0.00000 D7 D8 D9 D10 D11 1 -0.00075 -0.00826 0.20722 -0.10416 0.20207 D12 D13 D14 D15 D16 1 -0.10932 0.29319 -0.00113 0.00104 -0.29329 RFO step: Lambda0=1.131653008D-03 Lambda=-1.57345388D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.02408872 RMS(Int)= 0.00094538 Iteration 2 RMS(Cart)= 0.00084620 RMS(Int)= 0.00053281 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00053281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 0.00087 0.00000 -0.00040 -0.00033 2.07987 R2 2.07667 0.00116 0.00000 -0.00022 -0.00036 2.07632 R3 2.63060 0.00083 0.00000 -0.00178 -0.00174 2.62886 R4 3.96843 -0.00441 0.00000 -0.09730 -0.09728 3.87114 R5 4.53343 -0.00136 0.00000 -0.07907 -0.07901 4.45443 R6 4.55717 -0.00137 0.00000 -0.07451 -0.07442 4.48275 R7 4.50444 -0.00168 0.00000 -0.04834 -0.04849 4.45596 R8 4.83733 -0.00196 0.00000 -0.04328 -0.04306 4.79428 R9 2.08185 0.00003 0.00000 -0.00046 -0.00046 2.08139 R10 2.62185 -0.00055 0.00000 0.00024 0.00009 2.62194 R11 5.12653 -0.00167 0.00000 -0.07728 -0.07742 5.04910 R12 2.08187 0.00003 0.00000 0.00052 0.00052 2.08238 R13 2.63057 0.00086 0.00000 0.00088 0.00094 2.63151 R14 5.12564 -0.00163 0.00000 0.07667 0.07641 5.20205 R15 2.08070 0.00072 0.00000 0.00049 0.00057 2.08127 R16 2.07656 0.00121 0.00000 0.00030 0.00015 2.07671 R17 4.55626 -0.00131 0.00000 0.07340 0.07352 4.62978 R18 3.96843 -0.00443 0.00000 0.09709 0.09703 4.06546 R19 4.53266 -0.00133 0.00000 0.07805 0.07818 4.61084 R20 4.50607 -0.00174 0.00000 0.04712 0.04694 4.55301 R21 4.83746 -0.00200 0.00000 0.04296 0.04322 4.88068 R22 2.07823 0.00068 0.00000 -0.00408 -0.00414 2.07409 R23 2.07947 0.00065 0.00000 -0.00433 -0.00439 2.07508 R24 2.63445 0.00072 0.00000 -0.00051 -0.00035 2.63409 R25 2.07948 0.00065 0.00000 0.00440 0.00436 2.08385 R26 2.07832 0.00067 0.00000 0.00415 0.00411 2.08243 A1 2.00230 0.00024 0.00000 0.00020 -0.00037 2.00193 A2 2.10568 -0.00052 0.00000 -0.00756 -0.00812 2.09756 A3 2.08674 -0.00084 0.00000 -0.01495 -0.01533 2.07142 A4 2.08308 0.00047 0.00000 -0.00075 -0.00057 2.08250 A5 2.11283 -0.00100 0.00000 -0.00771 -0.00819 2.10465 A6 2.07504 0.00053 0.00000 0.00603 0.00617 2.08121 A7 2.07510 0.00051 0.00000 -0.00600 -0.00584 2.06926 A8 2.11286 -0.00098 0.00000 0.00739 0.00688 2.11974 A9 2.08305 0.00046 0.00000 0.00100 0.00120 2.08425 A10 2.10515 -0.00048 0.00000 0.00767 0.00709 2.11224 A11 2.08681 -0.00086 0.00000 0.01508 0.01469 2.10150 A12 2.00257 0.00020 0.00000 -0.00015 -0.00071 2.00186 A13 2.00911 0.00040 0.00000 0.00568 0.00408 2.01319 A14 2.08507 -0.00076 0.00000 0.01802 0.01661 2.10168 A15 2.08357 -0.00063 0.00000 0.01847 0.01708 2.10064 A16 2.08355 -0.00064 0.00000 -0.01824 -0.01957 2.06397 A17 2.08482 -0.00075 0.00000 -0.01778 -0.01909 2.06572 A18 2.00932 0.00038 0.00000 -0.00563 -0.00728 2.00204 D1 -2.65683 0.00133 0.00000 0.02574 0.02568 -2.63115 D2 0.65402 0.00133 0.00000 0.04185 0.04191 0.69593 D3 0.02228 -0.00139 0.00000 -0.02916 -0.02895 -0.00668 D4 -2.95006 -0.00139 0.00000 -0.01305 -0.01272 -2.96278 D5 2.97295 0.00000 0.00000 -0.00817 -0.00837 2.96458 D6 -0.00047 0.00000 0.00000 -0.02462 -0.02461 -0.02509 D7 -0.00014 0.00000 0.00000 0.00850 0.00849 0.00834 D8 -2.97357 0.00001 0.00000 -0.00794 -0.00776 -2.98132 D9 -0.65414 -0.00134 0.00000 0.04273 0.04261 -0.61153 D10 2.95032 0.00140 0.00000 -0.01282 -0.01316 2.93715 D11 2.65637 -0.00133 0.00000 0.02687 0.02689 2.68326 D12 -0.02235 0.00141 0.00000 -0.02868 -0.02889 -0.05124 D13 2.64148 -0.00209 0.00000 -0.00003 0.00077 2.64224 D14 0.00014 0.00002 0.00000 0.09346 0.09336 0.09350 D15 0.00007 -0.00002 0.00000 -0.09472 -0.09463 -0.09456 D16 -2.64127 0.00209 0.00000 -0.00123 -0.00204 -2.64330 Item Value Threshold Converged? Maximum Force 0.004425 0.000450 NO RMS Force 0.001318 0.000300 NO Maximum Displacement 0.081885 0.001800 NO RMS Displacement 0.024091 0.001200 NO Predicted change in Energy=-7.149008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000124 0.015085 -0.002477 2 1 0 0.002918 -0.012337 1.097795 3 1 0 0.996444 -0.000081 -0.464916 4 6 0 -1.073686 -0.513031 -0.712270 5 1 0 -0.903615 -0.926589 -1.718841 6 6 0 -2.374453 -0.327724 -0.266470 7 1 0 -3.205124 -0.608940 -0.933702 8 6 0 -2.647293 0.361643 0.912297 9 1 0 -1.972630 0.291540 1.780002 10 1 0 -3.675336 0.666087 1.153394 11 1 0 -2.589703 2.490674 -0.298605 12 6 0 -1.790471 2.272983 0.421454 13 1 0 -1.962521 2.643105 1.440866 14 6 0 -0.496565 2.002458 -0.020795 15 1 0 0.345982 2.255247 0.644197 16 1 0 -0.279832 2.101122 -1.096731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100618 0.000000 3 H 1.098739 1.851839 0.000000 4 C 1.391133 2.164742 2.147031 0.000000 5 H 2.156143 3.096950 2.457839 1.101426 0.000000 6 C 2.413431 2.759090 3.392592 1.387469 2.152066 7 H 3.395381 3.843754 4.271258 2.145054 2.452404 8 C 2.822130 2.682888 3.912081 2.424977 3.409229 9 H 2.672909 2.111998 3.733644 2.768909 3.855974 10 H 3.907304 3.740708 4.988811 3.411686 4.297532 11 H 3.594740 3.864800 4.369437 3.389938 4.066652 12 C 2.912587 2.982678 3.703966 3.092085 3.950271 13 H 3.583396 3.321448 4.401580 3.922655 4.883416 14 C 2.048521 2.357991 2.537022 2.671871 3.410039 15 H 2.357181 2.337815 2.596101 3.393940 4.155662 16 H 2.372167 3.059836 2.538331 2.758951 3.153278 6 7 8 9 10 6 C 0.000000 7 H 1.101951 0.000000 8 C 1.392537 2.158916 0.000000 9 H 2.175545 3.113534 1.101361 0.000000 10 H 2.167018 2.490534 1.098947 1.852601 0.000000 11 H 2.826789 3.223306 2.449975 3.088297 2.572162 12 C 2.752808 3.484705 2.151347 2.409347 2.582744 13 H 3.451160 4.214076 2.439953 2.375916 2.631535 14 C 3.002760 3.871575 2.861567 2.889443 3.642690 15 H 3.860288 4.827389 3.552085 3.243788 4.353815 16 H 3.313014 3.991033 3.559052 3.796807 4.318777 11 12 13 14 15 11 H 0.000000 12 C 1.097564 0.000000 13 H 1.855357 1.098086 0.000000 14 C 2.167202 1.393901 2.167004 0.000000 15 H 3.092337 2.148106 2.472711 1.102724 0.000000 16 H 2.474725 2.148593 3.092666 1.101974 1.856402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534272 -1.354199 0.501135 2 1 0 -0.253841 -1.039847 1.517944 3 1 0 -0.581058 -2.441942 0.353312 4 6 0 -1.340459 -0.538121 -0.285841 5 1 0 -1.999433 -0.996823 -1.039820 6 6 0 -1.165169 0.838231 -0.286185 7 1 0 -1.700065 1.437240 -1.040750 8 6 0 -0.204645 1.448574 0.516332 9 1 0 0.035258 1.052269 1.515525 10 1 0 0.053893 2.506276 0.367636 11 1 0 1.498224 1.071275 -1.204209 12 6 0 1.568045 0.511195 -0.262890 13 1 0 2.188896 0.974940 0.515105 14 6 0 1.311647 -0.858660 -0.236063 15 1 0 1.819906 -1.470050 0.528054 16 1 0 1.127340 -1.375468 -1.191723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3949548 3.8525667 2.4545282 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9227921105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.241873 Diff= 0.491D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.535831 Diff=-0.571D+01 RMSDP= 0.663D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.109139 Diff=-0.427D+00 RMSDP= 0.323D-02. It= 4 PL= 0.145D-02 DiagD=F ESCF= 3.039389 Diff=-0.698D-01 RMSDP= 0.507D-03. It= 5 PL= 0.629D-03 DiagD=F ESCF= 3.055750 Diff= 0.164D-01 RMSDP= 0.258D-03. It= 6 PL= 0.286D-03 DiagD=F ESCF= 3.055325 Diff=-0.425D-03 RMSDP= 0.258D-03. It= 7 PL= 0.894D-04 DiagD=F ESCF= 3.055039 Diff=-0.286D-03 RMSDP= 0.418D-04. It= 8 PL= 0.538D-04 DiagD=F ESCF= 3.055151 Diff= 0.112D-03 RMSDP= 0.315D-04. 3-point extrapolation. It= 9 PL= 0.339D-04 DiagD=F ESCF= 3.055146 Diff=-0.495D-05 RMSDP= 0.645D-04. It= 10 PL= 0.116D-03 DiagD=F ESCF= 3.055142 Diff=-0.387D-05 RMSDP= 0.388D-04. It= 11 PL= 0.409D-04 DiagD=F ESCF= 3.055149 Diff= 0.722D-05 RMSDP= 0.291D-04. It= 12 PL= 0.274D-04 DiagD=F ESCF= 3.055145 Diff=-0.421D-05 RMSDP= 0.643D-04. It= 13 PL= 0.335D-05 DiagD=F ESCF= 3.055132 Diff=-0.128D-04 RMSDP= 0.658D-05. 4-point extrapolation. It= 14 PL= 0.225D-05 DiagD=F ESCF= 3.055140 Diff= 0.743D-05 RMSDP= 0.504D-05. It= 15 PL= 0.388D-05 DiagD=F ESCF= 3.055140 Diff= 0.810D-07 RMSDP= 0.215D-04. It= 16 PL= 0.124D-05 DiagD=F ESCF= 3.055138 Diff=-0.173D-05 RMSDP= 0.265D-05. It= 17 PL= 0.110D-05 DiagD=F ESCF= 3.055140 Diff= 0.139D-05 RMSDP= 0.198D-05. 3-point extrapolation. It= 18 PL= 0.795D-06 DiagD=F ESCF= 3.055140 Diff=-0.196D-07 RMSDP= 0.453D-05. It= 19 PL= 0.302D-05 DiagD=F ESCF= 3.055140 Diff=-0.116D-07 RMSDP= 0.236D-05. It= 20 PL= 0.972D-06 DiagD=F ESCF= 3.055140 Diff= 0.224D-07 RMSDP= 0.178D-05. It= 21 PL= 0.716D-06 DiagD=F ESCF= 3.055140 Diff=-0.158D-07 RMSDP= 0.494D-05. It= 22 PL= 0.298D-06 DiagD=F ESCF= 3.055139 Diff=-0.709D-07 RMSDP= 0.176D-06. It= 23 PL= 0.162D-06 DiagD=F ESCF= 3.055140 Diff= 0.497D-07 RMSDP= 0.135D-06. It= 24 PL= 0.987D-07 DiagD=F ESCF= 3.055140 Diff=-0.100D-09 RMSDP= 0.254D-06. It= 25 PL= 0.378D-07 DiagD=F ESCF= 3.055140 Diff=-0.213D-09 RMSDP= 0.409D-07. Energy= 0.112276509109 NIter= 26. Dipole moment= 0.217666 -0.039951 0.044465 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001473173 0.009470915 0.002153930 2 1 0.000386687 0.000087776 0.001133326 3 1 0.001165537 0.001533061 0.000189479 4 6 -0.004034585 0.000347918 -0.001125707 5 1 -0.000520051 -0.000288491 0.000010958 6 6 -0.002812548 -0.000116632 0.002736672 7 1 -0.000384448 0.000378209 0.000303614 8 6 0.005084544 0.012781138 -0.004969502 9 1 -0.000434590 -0.000162708 -0.001044936 10 1 0.000208465 -0.001616708 -0.000659973 11 1 0.000194684 0.000338381 -0.000625012 12 6 -0.005205438 -0.021317183 0.003573278 13 1 0.000456919 0.000289359 0.000315178 14 6 0.006761275 -0.001239725 -0.001775077 15 1 0.000295287 -0.000206830 -0.000198072 16 1 0.000311435 -0.000278478 -0.000018153 ------------------------------------------------------------------- Cartesian Forces: Max 0.021317183 RMS 0.004329611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006039582 RMS 0.002559216 Search for a saddle point. Step number 2 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.07985 0.00021 0.02148 0.02171 0.02234 Eigenvalues --- 0.02256 0.02280 0.02316 0.02353 0.02398 Eigenvalues --- 0.02484 0.02549 0.02721 0.02745 0.03010 Eigenvalues --- 0.07396 0.09119 0.14652 0.14772 0.15171 Eigenvalues --- 0.15635 0.15726 0.15874 0.15920 0.16000 Eigenvalues --- 0.16176 0.16308 0.21400 0.30841 0.31473 Eigenvalues --- 0.31894 0.32406 0.33205 0.33322 0.33500 Eigenvalues --- 0.33507 0.33672 0.34194 0.44456 0.45398 Eigenvalues --- 0.46214 0.474511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01098 -0.01661 -0.12657 0.40885 0.10994 R6 R7 R8 R9 R10 1 0.10697 0.13282 0.17195 0.00754 0.07396 R11 R12 R13 R14 R15 1 0.17050 0.00747 -0.12693 0.15961 -0.01087 R16 R17 R18 R19 R20 1 -0.01757 0.10119 0.40326 0.10375 0.12616 R21 R22 R23 R24 R25 1 0.17394 -0.01133 -0.01137 -0.14679 -0.01164 R26 A1 A2 A3 A4 1 -0.01154 0.01647 0.05585 0.06895 0.00123 A5 A6 A7 A8 A9 1 0.02486 -0.02464 -0.02376 0.02301 0.00162 A10 A11 A12 A13 A14 1 0.04465 0.05841 0.00544 -0.01125 0.05880 A15 A16 A17 A18 D1 1 0.05814 0.07442 0.07499 0.01032 -0.20128 D2 D3 D4 D5 D6 1 -0.20762 0.10498 0.09865 0.00697 0.00029 D7 D8 D9 D10 D11 1 -0.00208 -0.00876 0.20702 -0.10654 0.20242 D12 D13 D14 D15 D16 1 -0.11114 0.29225 0.00712 -0.00723 -0.29236 RFO step: Lambda0=1.167990027D-03 Lambda=-2.20769655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03858991 RMS(Int)= 0.00105714 Iteration 2 RMS(Cart)= 0.00112602 RMS(Int)= 0.00053613 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00053613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07987 0.00131 0.00000 0.00114 0.00122 2.08109 R2 2.07632 0.00446 0.00000 0.00283 0.00276 2.07907 R3 2.62886 0.00590 0.00000 -0.00915 -0.00895 2.61991 R4 3.87114 -0.00604 0.00000 0.05626 0.05642 3.92756 R5 4.45443 0.00083 0.00000 0.03198 0.03226 4.48668 R6 4.48275 0.00164 0.00000 0.04545 0.04549 4.52824 R7 4.45596 -0.00036 0.00000 0.01508 0.01491 4.47087 R8 4.79428 -0.00567 0.00000 -0.02763 -0.02750 4.76677 R9 2.08139 0.00002 0.00000 0.00110 0.00110 2.08249 R10 2.62194 -0.00042 0.00000 0.00797 0.00782 2.62976 R11 5.04910 0.00277 0.00000 0.06390 0.06326 5.11236 R12 2.08238 0.00001 0.00000 0.00097 0.00097 2.08336 R13 2.63151 -0.00368 0.00000 -0.01818 -0.01827 2.61324 R14 5.20205 -0.00568 0.00000 -0.03139 -0.03113 5.17092 R15 2.08127 0.00026 0.00000 0.00015 0.00022 2.08150 R16 2.07671 -0.00168 0.00000 -0.00144 -0.00151 2.07520 R17 4.62978 -0.00432 0.00000 -0.04394 -0.04395 4.58583 R18 4.06546 -0.00298 0.00000 0.02802 0.02831 4.09377 R19 4.61084 -0.00359 0.00000 -0.02963 -0.02987 4.58097 R20 4.55301 -0.00297 0.00000 -0.02081 -0.02097 4.53203 R21 4.88068 0.00156 0.00000 0.06089 0.06102 4.94170 R22 2.07409 0.00241 0.00000 0.00390 0.00391 2.07800 R23 2.07508 0.00202 0.00000 0.00343 0.00354 2.07862 R24 2.63409 0.00148 0.00000 -0.01559 -0.01545 2.61864 R25 2.08385 -0.00035 0.00000 -0.00258 -0.00271 2.08114 R26 2.08243 -0.00077 0.00000 -0.00303 -0.00305 2.07938 A1 2.00193 -0.00055 0.00000 0.00335 0.00269 2.00462 A2 2.09756 0.00019 0.00000 0.01073 0.01007 2.10763 A3 2.07142 -0.00094 0.00000 0.01380 0.01327 2.08469 A4 2.08250 -0.00087 0.00000 0.00162 0.00186 2.08436 A5 2.10465 0.00267 0.00000 0.00561 0.00508 2.10973 A6 2.08121 -0.00162 0.00000 -0.00590 -0.00567 2.07554 A7 2.06926 0.00260 0.00000 0.00379 0.00385 2.07312 A8 2.11974 -0.00443 0.00000 -0.00916 -0.00939 2.11035 A9 2.08425 0.00168 0.00000 0.00384 0.00393 2.08818 A10 2.11224 -0.00103 0.00000 0.00287 0.00269 2.11493 A11 2.10150 -0.00078 0.00000 0.00169 0.00162 2.10312 A12 2.00186 0.00088 0.00000 0.00551 0.00537 2.00723 A13 2.01319 0.00156 0.00000 0.00172 0.00172 2.01491 A14 2.10168 -0.00234 0.00000 -0.00435 -0.00436 2.09732 A15 2.10064 -0.00174 0.00000 -0.00263 -0.00281 2.09783 A16 2.06397 0.00085 0.00000 0.02439 0.02252 2.08649 A17 2.06572 0.00150 0.00000 0.02587 0.02383 2.08955 A18 2.00204 -0.00084 0.00000 0.00947 0.00716 2.00920 D1 -2.63115 0.00068 0.00000 -0.05396 -0.05405 -2.68521 D2 0.69593 -0.00023 0.00000 -0.06156 -0.06146 0.63447 D3 -0.00668 -0.00225 0.00000 0.00654 0.00665 -0.00003 D4 -2.96278 -0.00317 0.00000 -0.00106 -0.00075 -2.96353 D5 2.96458 -0.00059 0.00000 -0.00471 -0.00493 2.95966 D6 -0.02509 0.00040 0.00000 0.00657 0.00639 -0.01870 D7 0.00834 -0.00158 0.00000 -0.01309 -0.01308 -0.00474 D8 -2.98132 -0.00060 0.00000 -0.00181 -0.00176 -2.98309 D9 -0.61153 -0.00292 0.00000 0.01985 0.01972 -0.59181 D10 2.93715 -0.00046 0.00000 -0.01036 -0.01048 2.92667 D11 2.68326 -0.00200 0.00000 0.03125 0.03115 2.71441 D12 -0.05124 0.00046 0.00000 0.00104 0.00095 -0.05029 D13 2.64224 -0.00257 0.00000 0.04129 0.04184 2.68409 D14 0.09350 -0.00494 0.00000 -0.06721 -0.06778 0.02572 D15 -0.09456 0.00430 0.00000 0.05593 0.05666 -0.03790 D16 -2.64330 0.00193 0.00000 -0.05257 -0.05296 -2.69626 Item Value Threshold Converged? Maximum Force 0.006040 0.000450 NO RMS Force 0.002559 0.000300 NO Maximum Displacement 0.101290 0.001800 NO RMS Displacement 0.039155 0.001200 NO Predicted change in Energy=-5.511849D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020148 0.018727 0.012892 2 1 0 -0.034698 0.030139 1.114001 3 1 0 0.984130 0.021428 -0.436390 4 6 0 -1.086492 -0.500622 -0.704944 5 1 0 -0.913530 -0.903666 -1.715913 6 6 0 -2.395072 -0.331809 -0.262565 7 1 0 -3.222946 -0.602158 -0.938558 8 6 0 -2.665634 0.339263 0.915900 9 1 0 -1.980405 0.279723 1.776234 10 1 0 -3.691554 0.645664 1.159904 11 1 0 -2.573486 2.439450 -0.296401 12 6 0 -1.758668 2.241775 0.415066 13 1 0 -1.934644 2.589505 1.443668 14 6 0 -0.465456 2.048053 -0.043529 15 1 0 0.385201 2.278843 0.616741 16 1 0 -0.252607 2.116924 -1.120906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101264 0.000000 3 H 1.100198 1.855209 0.000000 4 C 1.386399 2.167150 2.152239 0.000000 5 H 2.153534 3.106888 2.468621 1.102006 0.000000 6 C 2.416405 2.756321 3.402058 1.391610 2.152720 7 H 3.398334 3.844181 4.282584 2.151586 2.455319 8 C 2.813674 2.656431 3.905187 2.413759 3.397231 9 H 2.649548 2.070416 3.708220 2.750321 3.838453 10 H 3.897166 3.708581 4.979944 3.402642 4.288141 11 H 3.532011 3.773521 4.303842 3.319953 3.993356 12 C 2.850639 2.889969 3.630132 3.037596 3.892188 13 H 3.510173 3.204501 4.318434 3.858080 4.819529 14 C 2.078376 2.365883 2.522468 2.705346 3.422029 15 H 2.374250 2.340994 2.561976 3.411474 4.154075 16 H 2.396241 3.065447 2.527683 2.778478 3.148781 6 7 8 9 10 6 C 0.000000 7 H 1.102466 0.000000 8 C 1.382867 2.153111 0.000000 9 H 2.168553 3.113153 1.101480 0.000000 10 H 2.158642 2.486000 1.098148 1.855210 0.000000 11 H 2.777202 3.175775 2.426716 3.051554 2.566821 12 C 2.736335 3.473379 2.166328 2.398248 2.615034 13 H 3.414278 4.185861 2.424144 2.334049 2.635483 14 C 3.071666 3.927906 2.946396 2.955266 3.717883 15 H 3.913898 4.872150 3.627542 3.307113 4.425181 16 H 3.364996 4.031076 3.623721 3.841095 4.380987 11 12 13 14 15 11 H 0.000000 12 C 1.099631 0.000000 13 H 1.859697 1.099957 0.000000 14 C 2.158918 1.385726 2.159499 0.000000 15 H 3.100557 2.153653 2.482338 1.101290 0.000000 16 H 2.484011 2.154766 3.103162 1.100358 1.858072 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032954 1.427369 0.522619 2 1 0 -0.142007 0.996266 1.520778 3 1 0 -0.325250 2.459829 0.395520 4 6 0 1.059695 0.958279 -0.282277 5 1 0 1.503025 1.626112 -1.038502 6 6 0 1.394855 -0.392278 -0.297822 7 1 0 2.091850 -0.757348 -1.070062 8 6 0 0.727694 -1.299130 0.505196 9 1 0 0.356912 -1.013051 1.502160 10 1 0 0.851098 -2.378952 0.348081 11 1 0 -0.997325 -1.483824 -1.191609 12 6 0 -1.276637 -0.982780 -0.253458 13 1 0 -1.672065 -1.640869 0.534235 14 6 0 -1.580538 0.369206 -0.249766 15 1 0 -2.249444 0.773373 0.526154 16 1 0 -1.564931 0.934466 -1.193707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119464 3.8204709 2.4523649 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9435478331 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.734D+00 DiagD=T ESCF= 104.228361 Diff= 0.999D+02 RMSDP= 0.243D+00. It= 2 PL= 0.560D-01 DiagD=T ESCF= 20.943341 Diff=-0.833D+02 RMSDP= 0.472D-01. It= 3 PL= 0.275D-01 DiagD=F ESCF= 6.236785 Diff=-0.147D+02 RMSDP= 0.390D-01. It= 4 PL= 0.109D-01 DiagD=F ESCF= 0.044680 Diff=-0.619D+01 RMSDP= 0.577D-02. It= 5 PL= 0.590D-02 DiagD=F ESCF= 3.107082 Diff= 0.306D+01 RMSDP= 0.285D-02. It= 6 PL= 0.205D-02 DiagD=F ESCF= 3.063785 Diff=-0.433D-01 RMSDP= 0.197D-02. It= 7 PL= 0.129D-02 DiagD=F ESCF= 3.048043 Diff=-0.157D-01 RMSDP= 0.774D-03. It= 8 PL= 0.792D-03 DiagD=F ESCF= 3.049473 Diff= 0.143D-02 RMSDP= 0.537D-03. 3-point extrapolation. It= 9 PL= 0.504D-03 DiagD=F ESCF= 3.048135 Diff=-0.134D-02 RMSDP= 0.113D-02. It= 10 PL= 0.176D-02 DiagD=F ESCF= 3.046921 Diff=-0.121D-02 RMSDP= 0.568D-03. It= 11 PL= 0.527D-03 DiagD=F ESCF= 3.049237 Diff= 0.232D-02 RMSDP= 0.522D-03. It= 12 PL= 0.429D-03 DiagD=F ESCF= 3.048008 Diff=-0.123D-02 RMSDP= 0.915D-03. It= 13 PL= 0.135D-03 DiagD=F ESCF= 3.045379 Diff=-0.263D-02 RMSDP= 0.190D-03. It= 14 PL= 0.133D-03 DiagD=F ESCF= 3.046627 Diff= 0.125D-02 RMSDP= 0.982D-04. It= 15 PL= 0.645D-04 DiagD=F ESCF= 3.046580 Diff=-0.462D-04 RMSDP= 0.124D-03. It= 16 PL= 0.292D-04 DiagD=F ESCF= 3.046525 Diff=-0.555D-04 RMSDP= 0.436D-04. 4-point extrapolation. It= 17 PL= 0.260D-04 DiagD=F ESCF= 3.046536 Diff= 0.106D-04 RMSDP= 0.286D-04. It= 18 PL= 0.294D-04 DiagD=F ESCF= 3.046528 Diff=-0.799D-05 RMSDP= 0.115D-03. It= 19 PL= 0.114D-04 DiagD=F ESCF= 3.046490 Diff=-0.371D-04 RMSDP= 0.884D-05. It= 20 PL= 0.198D-04 DiagD=F ESCF= 3.046529 Diff= 0.387D-04 RMSDP= 0.146D-04. It= 21 PL= 0.551D-05 DiagD=F ESCF= 3.046528 Diff=-0.919D-06 RMSDP= 0.150D-04. 3-point extrapolation. It= 22 PL= 0.357D-05 DiagD=F ESCF= 3.046527 Diff=-0.830D-06 RMSDP= 0.660D-05. It= 23 PL= 0.573D-05 DiagD=F ESCF= 3.046527 Diff=-0.932D-07 RMSDP= 0.348D-05. It= 24 PL= 0.209D-05 DiagD=F ESCF= 3.046527 Diff=-0.342D-07 RMSDP= 0.327D-05. It= 25 PL= 0.777D-06 DiagD=F ESCF= 3.046527 Diff=-0.410D-07 RMSDP= 0.138D-05. 4-point extrapolation. It= 26 PL= 0.803D-06 DiagD=F ESCF= 3.046527 Diff= 0.213D-08 RMSDP= 0.951D-06. It= 27 PL= 0.114D-05 DiagD=F ESCF= 3.046527 Diff=-0.163D-07 RMSDP= 0.411D-05. It= 28 PL= 0.436D-06 DiagD=F ESCF= 3.046527 Diff=-0.437D-07 RMSDP= 0.452D-06. It= 29 PL= 0.775D-06 DiagD=F ESCF= 3.046527 Diff= 0.546D-07 RMSDP= 0.638D-06. It= 30 PL= 0.230D-06 DiagD=F ESCF= 3.046527 Diff=-0.177D-08 RMSDP= 0.701D-06. 3-point extrapolation. It= 31 PL= 0.147D-06 DiagD=F ESCF= 3.046527 Diff=-0.177D-08 RMSDP= 0.286D-06. It= 32 PL= 0.227D-06 DiagD=F ESCF= 3.046527 Diff= 0.623D-10 RMSDP= 0.153D-06. It= 33 PL= 0.844D-07 DiagD=F ESCF= 3.046527 Diff=-0.178D-09 RMSDP= 0.152D-06. It= 34 PL= 0.403D-07 DiagD=F ESCF= 3.046527 Diff=-0.882D-10 RMSDP= 0.619D-07. Energy= 0.111960005740 NIter= 35. Dipole moment= -0.213431 -0.039336 0.048979 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368696 0.000206103 -0.001668235 2 1 0.000368738 0.000490175 -0.000054928 3 1 -0.000041228 -0.000449697 0.000587560 4 6 0.005013034 -0.000354905 -0.001624027 5 1 -0.000379111 0.000199692 0.000153767 6 6 -0.005093584 0.000922120 0.002962328 7 1 0.000354684 0.000361398 0.000040080 8 6 0.002051759 0.004097338 -0.001391267 9 1 -0.000890890 0.000599262 -0.000692263 10 1 0.000085250 -0.000609448 -0.000117619 11 1 0.000429167 -0.000346454 0.000479420 12 6 -0.000965806 -0.002871609 0.000485147 13 1 0.000069363 -0.000506924 -0.000501935 14 6 -0.002330990 -0.001342304 0.001412462 15 1 -0.000000974 -0.000160530 -0.000145773 16 1 -0.000038108 -0.000234217 0.000075285 ------------------------------------------------------------------- Cartesian Forces: Max 0.005093584 RMS 0.001543239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005217079 RMS 0.001006098 Search for a saddle point. Step number 3 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.08196 0.00363 0.01929 0.02170 0.02210 Eigenvalues --- 0.02251 0.02265 0.02320 0.02352 0.02386 Eigenvalues --- 0.02475 0.02478 0.02609 0.02633 0.02721 Eigenvalues --- 0.07806 0.10324 0.14873 0.14950 0.15073 Eigenvalues --- 0.15729 0.15771 0.15892 0.15905 0.16000 Eigenvalues --- 0.16238 0.16454 0.21610 0.30958 0.31662 Eigenvalues --- 0.32036 0.32481 0.33216 0.33355 0.33500 Eigenvalues --- 0.33517 0.33672 0.34425 0.44534 0.45418 Eigenvalues --- 0.46445 0.479041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00735 -0.02808 -0.12238 0.42964 0.09009 R6 R7 R8 R9 R10 1 0.08301 0.10269 0.21752 0.00515 0.11218 R11 R12 R13 R14 R15 1 0.14237 0.00393 -0.13193 0.14800 -0.01775 R16 R17 R18 R19 R20 1 -0.01838 0.08391 0.37639 0.08520 0.09125 R21 R22 R23 R24 R25 1 0.18624 -0.01596 -0.01446 -0.15570 -0.01114 R26 A1 A2 A3 A4 1 -0.00918 0.00041 0.05517 0.08063 0.00145 A5 A6 A7 A8 A9 1 0.03739 -0.03917 -0.03781 0.04836 -0.01151 A10 A11 A12 A13 A14 1 0.05293 0.03871 0.00104 -0.00628 0.06049 A15 A16 A17 A18 D1 1 0.05596 0.06673 0.05982 -0.00098 -0.21654 D2 D3 D4 D5 D6 1 -0.21034 0.12370 0.12990 0.00032 0.00830 D7 D8 D9 D10 D11 1 0.00247 0.01045 0.19694 -0.09341 0.20735 D12 D13 D14 D15 D16 1 -0.08300 0.29336 0.00374 -0.00606 -0.29569 RFO step: Lambda0=1.252951635D-06 Lambda=-6.70848150D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02966277 RMS(Int)= 0.00050998 Iteration 2 RMS(Cart)= 0.00036662 RMS(Int)= 0.00021574 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00021574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08109 0.00042 0.00000 0.00041 0.00042 2.08151 R2 2.07907 -0.00153 0.00000 -0.00370 -0.00364 2.07543 R3 2.61991 0.00034 0.00000 -0.00155 -0.00143 2.61848 R4 3.92756 0.00084 0.00000 0.09982 0.09979 4.02735 R5 4.48668 -0.00091 0.00000 0.04895 0.04914 4.53582 R6 4.52824 -0.00113 0.00000 0.02701 0.02712 4.55536 R7 4.47087 -0.00099 0.00000 0.02461 0.02458 4.49545 R8 4.76677 0.00213 0.00000 0.10869 0.10859 4.87537 R9 2.08249 -0.00027 0.00000 0.00016 0.00016 2.08265 R10 2.62976 0.00522 0.00000 0.00231 0.00237 2.63213 R11 5.11236 -0.00132 0.00000 0.02751 0.02734 5.13971 R12 2.08336 -0.00038 0.00000 -0.00105 -0.00105 2.08231 R13 2.61324 -0.00050 0.00000 0.00607 0.00612 2.61936 R14 5.17092 -0.00076 0.00000 -0.04748 -0.04747 5.12345 R15 2.08150 -0.00057 0.00000 -0.00108 -0.00102 2.08047 R16 2.07520 -0.00014 0.00000 0.00256 0.00256 2.07776 R17 4.58583 -0.00039 0.00000 -0.05181 -0.05161 4.53422 R18 4.09377 -0.00147 0.00000 -0.11404 -0.11425 3.97951 R19 4.58097 -0.00054 0.00000 -0.07069 -0.07058 4.51039 R20 4.53203 -0.00130 0.00000 -0.05522 -0.05534 4.47669 R21 4.94170 -0.00024 0.00000 -0.09242 -0.09241 4.84929 R22 2.07800 -0.00051 0.00000 0.00030 0.00021 2.07821 R23 2.07862 -0.00040 0.00000 0.00118 0.00112 2.07974 R24 2.61864 -0.00089 0.00000 0.00103 0.00097 2.61961 R25 2.08114 0.00032 0.00000 -0.00178 -0.00186 2.07927 R26 2.07938 0.00047 0.00000 -0.00072 -0.00077 2.07860 A1 2.00462 -0.00075 0.00000 0.00224 0.00170 2.00632 A2 2.10763 0.00004 0.00000 0.00613 0.00562 2.11325 A3 2.08469 0.00105 0.00000 0.01428 0.01373 2.09842 A4 2.08436 0.00037 0.00000 0.00177 0.00173 2.08609 A5 2.10973 0.00004 0.00000 0.00265 0.00269 2.11242 A6 2.07554 -0.00050 0.00000 -0.00340 -0.00342 2.07212 A7 2.07312 -0.00071 0.00000 -0.00040 -0.00049 2.07263 A8 2.11035 0.00119 0.00000 0.00352 0.00359 2.11393 A9 2.08818 -0.00056 0.00000 -0.00496 -0.00501 2.08317 A10 2.11493 0.00062 0.00000 -0.00357 -0.00415 2.11077 A11 2.10312 -0.00090 0.00000 -0.01467 -0.01521 2.08791 A12 2.00723 -0.00013 0.00000 -0.00102 -0.00161 2.00562 A13 2.01491 0.00014 0.00000 -0.00121 -0.00153 2.01338 A14 2.09732 -0.00002 0.00000 -0.00555 -0.00570 2.09162 A15 2.09783 -0.00022 0.00000 -0.00774 -0.00794 2.08989 A16 2.08649 -0.00016 0.00000 0.00791 0.00771 2.09420 A17 2.08955 -0.00060 0.00000 0.00396 0.00371 2.09327 A18 2.00920 0.00020 0.00000 0.00675 0.00639 2.01559 D1 -2.68521 0.00004 0.00000 -0.02680 -0.02688 -2.71209 D2 0.63447 0.00069 0.00000 -0.03310 -0.03315 0.60132 D3 -0.00003 0.00072 0.00000 0.03037 0.03037 0.03035 D4 -2.96353 0.00137 0.00000 0.02407 0.02410 -2.93943 D5 2.95966 -0.00033 0.00000 0.01225 0.01216 2.97182 D6 -0.01870 0.00027 0.00000 0.02567 0.02558 0.00688 D7 -0.00474 0.00023 0.00000 0.00547 0.00543 0.00069 D8 -2.98309 0.00082 0.00000 0.01889 0.01885 -2.96424 D9 -0.59181 -0.00107 0.00000 -0.02609 -0.02606 -0.61787 D10 2.92667 0.00025 0.00000 0.03441 0.03432 2.96099 D11 2.71441 -0.00046 0.00000 -0.01298 -0.01299 2.70142 D12 -0.05029 0.00087 0.00000 0.04752 0.04739 -0.00290 D13 2.68409 -0.00073 0.00000 0.00821 0.00859 2.69267 D14 0.02572 0.00052 0.00000 -0.03661 -0.03658 -0.01086 D15 -0.03790 -0.00049 0.00000 0.04812 0.04815 0.01025 D16 -2.69626 0.00076 0.00000 0.00330 0.00298 -2.69328 Item Value Threshold Converged? Maximum Force 0.005217 0.000450 NO RMS Force 0.001006 0.000300 NO Maximum Displacement 0.070561 0.001800 NO RMS Displacement 0.029674 0.001200 NO Predicted change in Energy=-3.613023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003338 -0.018613 0.002024 2 1 0 -0.010255 0.016778 1.102859 3 1 0 1.004364 -0.006199 -0.449634 4 6 0 -1.077796 -0.510945 -0.711249 5 1 0 -0.921062 -0.916445 -1.723972 6 6 0 -2.382009 -0.320170 -0.261027 7 1 0 -3.217385 -0.581000 -0.930593 8 6 0 -2.641194 0.374768 0.909943 9 1 0 -1.962431 0.301531 1.773646 10 1 0 -3.674338 0.659647 1.155631 11 1 0 -2.591396 2.443282 -0.304927 12 6 0 -1.789071 2.236712 0.418284 13 1 0 -1.969877 2.602981 1.440226 14 6 0 -0.488997 2.054716 -0.027071 15 1 0 0.356939 2.267083 0.643721 16 1 0 -0.264839 2.107113 -1.102661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101488 0.000000 3 H 1.098273 1.854782 0.000000 4 C 1.385640 2.170051 2.158379 0.000000 5 H 2.153992 3.113109 2.481885 1.102091 0.000000 6 C 2.418679 2.756616 3.406122 1.392863 2.151771 7 H 3.399869 3.844210 4.287760 2.151944 2.452564 8 C 2.823582 2.662182 3.909435 2.420117 3.400529 9 H 2.665593 2.083754 3.720154 2.759964 3.847239 10 H 3.913584 3.720425 4.991040 3.405518 4.284472 11 H 3.589956 3.812095 4.353204 3.344180 4.011417 12 C 2.910755 2.925908 3.686084 3.054731 3.909617 13 H 3.582563 3.262266 4.384690 3.888598 4.847528 14 C 2.131180 2.378891 2.579933 2.719816 3.448761 15 H 2.400252 2.325835 2.604303 3.407616 4.168226 16 H 2.410592 3.049366 2.550178 2.769175 3.155719 6 7 8 9 10 6 C 0.000000 7 H 1.101910 0.000000 8 C 1.386105 2.152455 0.000000 9 H 2.168513 3.109128 1.100938 0.000000 10 H 2.153387 2.469887 1.099502 1.854943 0.000000 11 H 2.771721 3.151127 2.399404 3.050108 2.547028 12 C 2.711214 3.434975 2.105867 2.368963 2.566134 13 H 3.407187 4.161105 2.386797 2.325488 2.600525 14 C 3.046032 3.899674 2.886550 2.913288 3.673064 15 H 3.874826 4.833822 3.555352 3.243393 4.370022 16 H 3.329032 3.996635 3.563518 3.796721 4.338171 11 12 13 14 15 11 H 0.000000 12 C 1.099742 0.000000 13 H 1.859395 1.100549 0.000000 14 C 2.155985 1.386239 2.155588 0.000000 15 H 3.102202 2.158032 2.482201 1.100304 0.000000 16 H 2.482390 2.157164 3.101502 1.099949 1.860658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480643 -1.389590 0.512534 2 1 0 -0.164836 -1.039784 1.508113 3 1 0 -0.429365 -2.476785 0.365630 4 6 0 -1.302713 -0.615142 -0.290230 5 1 0 -1.926340 -1.101217 -1.057969 6 6 0 -1.207890 0.774483 -0.286157 7 1 0 -1.759645 1.345663 -1.050046 8 6 0 -0.283418 1.427095 0.514302 9 1 0 -0.024475 1.039235 1.511587 10 1 0 -0.109421 2.503977 0.376632 11 1 0 1.382940 1.162027 -1.191608 12 6 0 1.497750 0.604377 -0.250716 13 1 0 2.082601 1.113253 0.530439 14 6 0 1.411910 -0.779197 -0.254014 15 1 0 1.919419 -1.363577 0.528036 16 1 0 1.219143 -1.314951 -1.195129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3834625 3.8463593 2.4530169 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9438338046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.734D+00 DiagD=T ESCF= 102.780363 Diff= 0.984D+02 RMSDP= 0.243D+00. It= 2 PL= 0.516D-01 DiagD=T ESCF= 20.672048 Diff=-0.821D+02 RMSDP= 0.468D-01. It= 3 PL= 0.277D-01 DiagD=F ESCF= 6.159992 Diff=-0.145D+02 RMSDP= 0.404D-01. It= 4 PL= 0.840D-02 DiagD=F ESCF= -0.356472 Diff=-0.652D+01 RMSDP= 0.617D-02. It= 5 PL= 0.512D-02 DiagD=F ESCF= 3.101176 Diff= 0.346D+01 RMSDP= 0.299D-02. It= 6 PL= 0.163D-02 DiagD=F ESCF= 3.052419 Diff=-0.488D-01 RMSDP= 0.170D-02. It= 7 PL= 0.982D-03 DiagD=F ESCF= 3.040148 Diff=-0.123D-01 RMSDP= 0.641D-03. It= 8 PL= 0.536D-03 DiagD=F ESCF= 3.041292 Diff= 0.114D-02 RMSDP= 0.447D-03. It= 9 PL= 0.340D-03 DiagD=F ESCF= 3.040363 Diff=-0.929D-03 RMSDP= 0.923D-03. It= 10 PL= 0.117D-03 DiagD=F ESCF= 3.037784 Diff=-0.258D-02 RMSDP= 0.141D-03. 4-point extrapolation. It= 11 PL= 0.874D-04 DiagD=F ESCF= 3.039270 Diff= 0.149D-02 RMSDP= 0.618D-04. It= 12 PL= 0.210D-04 DiagD=F ESCF= 3.039399 Diff= 0.129D-03 RMSDP= 0.624D-04. It= 13 PL= 0.158D-04 DiagD=F ESCF= 3.039237 Diff=-0.163D-03 RMSDP= 0.301D-04. It= 14 PL= 0.980D-05 DiagD=F ESCF= 3.039235 Diff=-0.133D-05 RMSDP= 0.213D-04. 3-point extrapolation. It= 15 PL= 0.699D-05 DiagD=F ESCF= 3.039233 Diff=-0.214D-05 RMSDP= 0.469D-04. It= 16 PL= 0.250D-04 DiagD=F ESCF= 3.039231 Diff=-0.168D-05 RMSDP= 0.229D-04. It= 17 PL= 0.956D-05 DiagD=F ESCF= 3.039235 Diff= 0.325D-05 RMSDP= 0.202D-04. It= 18 PL= 0.614D-05 DiagD=F ESCF= 3.039233 Diff=-0.187D-05 RMSDP= 0.378D-04. It= 19 PL= 0.544D-05 DiagD=F ESCF= 3.039228 Diff=-0.443D-05 RMSDP= 0.694D-05. It= 20 PL= 0.349D-05 DiagD=F ESCF= 3.039231 Diff= 0.227D-05 RMSDP= 0.351D-05. It= 21 PL= 0.131D-05 DiagD=F ESCF= 3.039231 Diff=-0.596D-07 RMSDP= 0.447D-05. It= 22 PL= 0.703D-06 DiagD=F ESCF= 3.039231 Diff=-0.723D-07 RMSDP= 0.155D-05. 4-point extrapolation. It= 23 PL= 0.550D-06 DiagD=F ESCF= 3.039231 Diff= 0.140D-07 RMSDP= 0.103D-05. It= 24 PL= 0.700D-06 DiagD=F ESCF= 3.039231 Diff=-0.111D-07 RMSDP= 0.392D-05. It= 25 PL= 0.230D-06 DiagD=F ESCF= 3.039230 Diff=-0.438D-07 RMSDP= 0.298D-06. It= 26 PL= 0.686D-06 DiagD=F ESCF= 3.039231 Diff= 0.459D-07 RMSDP= 0.472D-06. It= 27 PL= 0.194D-06 DiagD=F ESCF= 3.039231 Diff=-0.958D-09 RMSDP= 0.525D-06. It= 28 PL= 0.847D-07 DiagD=F ESCF= 3.039231 Diff=-0.997D-09 RMSDP= 0.207D-06. It= 29 PL= 0.635D-07 DiagD=F ESCF= 3.039231 Diff= 0.113D-09 RMSDP= 0.136D-06. 3-point extrapolation. It= 30 PL= 0.465D-07 DiagD=F ESCF= 3.039231 Diff=-0.827D-10 RMSDP= 0.226D-06. It= 31 PL= 0.167D-06 DiagD=F ESCF= 3.039231 Diff=-0.161D-09 RMSDP= 0.161D-06. It= 32 PL= 0.781D-07 DiagD=F ESCF= 3.039231 Diff= 0.265D-09 RMSDP= 0.149D-06. It= 33 PL= 0.475D-07 DiagD=F ESCF= 3.039231 Diff=-0.978D-10 RMSDP= 0.254D-06. It= 34 PL= 0.293D-07 DiagD=F ESCF= 3.039231 Diff=-0.190D-09 RMSDP= 0.556D-07. Energy= 0.111691851595 NIter= 35. Dipole moment= 0.215067 -0.011842 0.049320 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002799915 0.002809455 -0.000884907 2 1 0.000286857 -0.000142740 -0.000765994 3 1 -0.000044934 -0.000591216 -0.000036549 4 6 0.004898228 0.000341303 0.000534862 5 1 -0.000141187 0.000177214 0.000176016 6 6 -0.003007958 0.001301626 0.002144443 7 1 0.000257710 -0.000096685 -0.000149415 8 6 0.000488177 0.000434729 -0.001761531 9 1 -0.000288918 0.000184349 0.000098486 10 1 0.000487275 0.000203502 0.000142862 11 1 0.000027210 0.000127908 0.000065377 12 6 0.001034886 -0.002286693 0.000038586 13 1 -0.000095769 0.000090985 -0.000181998 14 6 -0.000833611 -0.002713583 0.000376270 15 1 -0.000300398 0.000027187 -0.000334431 16 1 0.000032346 0.000132660 0.000537923 ------------------------------------------------------------------- Cartesian Forces: Max 0.004898228 RMS 0.001262563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002535605 RMS 0.000629798 Search for a saddle point. Step number 4 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 Eigenvalues --- -0.07889 0.00622 0.01723 0.02172 0.02229 Eigenvalues --- 0.02242 0.02259 0.02327 0.02352 0.02395 Eigenvalues --- 0.02446 0.02520 0.02553 0.02620 0.02709 Eigenvalues --- 0.08033 0.10399 0.14894 0.14936 0.15089 Eigenvalues --- 0.15744 0.15804 0.15894 0.15907 0.16000 Eigenvalues --- 0.16269 0.16432 0.21677 0.31008 0.31639 Eigenvalues --- 0.32107 0.32479 0.33233 0.33351 0.33501 Eigenvalues --- 0.33523 0.33672 0.34462 0.44585 0.45385 Eigenvalues --- 0.46777 0.479481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01377 -0.02732 -0.14177 0.40859 0.08626 R6 R7 R8 R9 R10 1 0.08129 0.09137 0.21246 0.00298 0.12881 R11 R12 R13 R14 R15 1 0.13844 0.00367 -0.14185 0.13951 -0.01652 R16 R17 R18 R19 R20 1 -0.02212 0.08248 0.39674 0.08382 0.08610 R21 R22 R23 R24 R25 1 0.20356 -0.01575 -0.01489 -0.16787 -0.01479 R26 A1 A2 A3 A4 1 -0.01376 -0.00603 0.05279 0.06190 -0.00150 A5 A6 A7 A8 A9 1 0.04419 -0.04393 -0.04461 0.04841 -0.00547 A10 A11 A12 A13 A14 1 0.06220 0.05448 -0.00020 -0.00508 0.06331 A15 A16 A17 A18 D1 1 0.06138 0.06153 0.05773 -0.00707 -0.21235 D2 D3 D4 D5 D6 1 -0.19951 0.10474 0.11758 -0.00954 0.00212 D7 D8 D9 D10 D11 1 -0.00080 0.01086 0.19574 -0.11037 0.21130 D12 D13 D14 D15 D16 1 -0.09480 0.28948 0.00070 -0.00221 -0.29098 RFO step: Lambda0=7.043895662D-06 Lambda=-1.22135778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01011363 RMS(Int)= 0.00007315 Iteration 2 RMS(Cart)= 0.00006658 RMS(Int)= 0.00002516 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08151 -0.00042 0.00000 -0.00177 -0.00175 2.07976 R2 2.07543 0.00001 0.00000 -0.00018 -0.00018 2.07526 R3 2.61848 -0.00230 0.00000 -0.00443 -0.00443 2.61405 R4 4.02735 -0.00088 0.00000 -0.02407 -0.02408 4.00326 R5 4.53582 -0.00021 0.00000 -0.01820 -0.01820 4.51762 R6 4.55536 -0.00025 0.00000 -0.01414 -0.01411 4.54125 R7 4.49545 -0.00079 0.00000 -0.02105 -0.02109 4.47436 R8 4.87537 -0.00007 0.00000 -0.00643 -0.00642 4.86895 R9 2.08265 -0.00025 0.00000 -0.00089 -0.00089 2.08176 R10 2.63213 0.00254 0.00000 0.00807 0.00807 2.64020 R11 5.13971 -0.00081 0.00000 -0.01133 -0.01133 5.12838 R12 2.08231 -0.00008 0.00000 -0.00024 -0.00024 2.08207 R13 2.61936 -0.00119 0.00000 -0.00435 -0.00434 2.61502 R14 5.12345 -0.00069 0.00000 0.00306 0.00305 5.12650 R15 2.08047 0.00017 0.00000 -0.00048 -0.00050 2.07997 R16 2.07776 -0.00038 0.00000 -0.00142 -0.00141 2.07634 R17 4.53422 -0.00026 0.00000 0.00345 0.00344 4.53765 R18 3.97951 -0.00016 0.00000 0.02679 0.02679 4.00631 R19 4.51039 -0.00035 0.00000 0.00664 0.00665 4.51704 R20 4.47669 -0.00062 0.00000 -0.00527 -0.00524 4.47145 R21 4.84929 0.00001 0.00000 0.03268 0.03267 4.88196 R22 2.07821 0.00009 0.00000 -0.00062 -0.00061 2.07760 R23 2.07974 0.00004 0.00000 -0.00087 -0.00087 2.07886 R24 2.61961 -0.00139 0.00000 -0.00462 -0.00462 2.61499 R25 2.07927 -0.00033 0.00000 -0.00057 -0.00057 2.07870 R26 2.07860 -0.00039 0.00000 -0.00090 -0.00091 2.07769 A1 2.00632 0.00000 0.00000 -0.00181 -0.00186 2.00446 A2 2.11325 0.00018 0.00000 0.00105 0.00099 2.11425 A3 2.09842 -0.00063 0.00000 -0.00524 -0.00528 2.09313 A4 2.08609 0.00002 0.00000 -0.00243 -0.00244 2.08365 A5 2.11242 0.00013 0.00000 0.00504 0.00504 2.11746 A6 2.07212 -0.00020 0.00000 -0.00371 -0.00372 2.06839 A7 2.07263 -0.00022 0.00000 -0.00495 -0.00495 2.06768 A8 2.11393 -0.00030 0.00000 0.00431 0.00431 2.11824 A9 2.08317 0.00048 0.00000 0.00017 0.00017 2.08334 A10 2.11077 0.00006 0.00000 0.00457 0.00451 2.11528 A11 2.08791 0.00035 0.00000 0.00460 0.00453 2.09244 A12 2.00562 -0.00045 0.00000 -0.00142 -0.00149 2.00413 A13 2.01338 -0.00005 0.00000 0.00023 0.00020 2.01359 A14 2.09162 -0.00017 0.00000 0.00179 0.00176 2.09338 A15 2.08989 -0.00006 0.00000 0.00270 0.00268 2.09257 A16 2.09420 -0.00013 0.00000 -0.00095 -0.00096 2.09325 A17 2.09327 -0.00002 0.00000 -0.00003 -0.00002 2.09325 A18 2.01559 -0.00007 0.00000 -0.00119 -0.00120 2.01439 D1 -2.71209 0.00065 0.00000 -0.00208 -0.00205 -2.71414 D2 0.60132 0.00098 0.00000 0.00575 0.00577 0.60709 D3 0.03035 -0.00068 0.00000 -0.02008 -0.02006 0.01028 D4 -2.93943 -0.00035 0.00000 -0.01225 -0.01224 -2.95167 D5 2.97182 -0.00035 0.00000 -0.00990 -0.00987 2.96195 D6 0.00688 -0.00013 0.00000 -0.00685 -0.00681 0.00007 D7 0.00069 -0.00004 0.00000 -0.00225 -0.00223 -0.00153 D8 -2.96424 0.00018 0.00000 0.00081 0.00083 -2.96341 D9 -0.61787 -0.00059 0.00000 0.01104 0.01107 -0.60680 D10 2.96099 -0.00038 0.00000 -0.00900 -0.00901 2.95199 D11 2.70142 -0.00029 0.00000 0.01462 0.01466 2.71609 D12 -0.00290 -0.00009 0.00000 -0.00542 -0.00541 -0.00831 D13 2.69267 -0.00060 0.00000 0.00166 0.00168 2.69435 D14 -0.01086 -0.00001 0.00000 0.00758 0.00756 -0.00329 D15 0.01025 0.00009 0.00000 -0.00993 -0.00993 0.00033 D16 -2.69328 0.00068 0.00000 -0.00401 -0.00404 -2.69732 Item Value Threshold Converged? Maximum Force 0.002536 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.030210 0.001800 NO RMS Displacement 0.010130 0.001200 NO Predicted change in Energy=-5.784827D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003832 -0.008693 -0.000511 2 1 0 -0.002791 0.027718 1.099427 3 1 0 1.002987 -0.007941 -0.456234 4 6 0 -1.076192 -0.507765 -0.706191 5 1 0 -0.920254 -0.910350 -1.719689 6 6 0 -2.385919 -0.322393 -0.256480 7 1 0 -3.215430 -0.584324 -0.932671 8 6 0 -2.655270 0.367663 0.912364 9 1 0 -1.978418 0.308414 1.778300 10 1 0 -3.688145 0.654994 1.152924 11 1 0 -2.585986 2.438187 -0.301721 12 6 0 -1.780411 2.234481 0.418190 13 1 0 -1.961724 2.592917 1.442320 14 6 0 -0.483714 2.052673 -0.029471 15 1 0 0.362962 2.266522 0.639414 16 1 0 -0.261535 2.109135 -1.104772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100560 0.000000 3 H 1.098178 1.852820 0.000000 4 C 1.383297 2.167761 2.152972 0.000000 5 H 2.149999 3.109522 2.471744 1.101622 0.000000 6 C 2.423807 2.764120 3.409320 1.397136 2.152870 7 H 3.400577 3.850333 4.284186 2.152555 2.448167 8 C 2.836514 2.680709 3.923899 2.424785 3.401662 9 H 2.682171 2.107786 3.739251 2.766379 3.852405 10 H 3.924486 3.738739 5.003558 3.410369 4.285257 11 H 3.575627 3.800851 4.346049 3.334922 3.999749 12 C 2.896665 2.914416 3.679726 3.046321 3.898764 13 H 3.565606 3.245803 4.377040 3.874854 4.832788 14 C 2.118436 2.367729 2.576536 2.713820 3.439027 15 H 2.390623 2.314655 2.604469 3.402717 4.159871 16 H 2.403124 3.042653 2.549828 2.769602 3.151082 6 7 8 9 10 6 C 0.000000 7 H 1.101785 0.000000 8 C 1.383808 2.150399 0.000000 9 H 2.168941 3.110715 1.100675 0.000000 10 H 2.153485 2.471655 1.098753 1.853208 0.000000 11 H 2.768190 3.151170 2.401222 3.038348 2.551572 12 C 2.712826 3.439443 2.120046 2.366187 2.583420 13 H 3.400719 4.160195 2.390316 2.309137 2.611479 14 C 3.051369 3.902793 2.905506 2.923118 3.690520 15 H 3.880909 4.837733 3.576295 3.257807 4.390009 16 H 3.338403 4.001229 3.582112 3.808201 4.353547 11 12 13 14 15 11 H 0.000000 12 C 1.099417 0.000000 13 H 1.858850 1.100087 0.000000 14 C 2.154596 1.383791 2.154657 0.000000 15 H 3.100241 2.154997 2.480999 1.100000 0.000000 16 H 2.481177 2.154556 3.100382 1.099465 1.859288 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.348363 1.424698 0.511815 2 1 0 0.062083 1.051679 1.506869 3 1 0 0.214460 2.505145 0.367939 4 6 0 1.239344 0.727647 -0.284289 5 1 0 1.815555 1.268244 -1.051952 6 6 0 1.273089 -0.669081 -0.285563 7 1 0 1.873822 -1.179227 -1.055499 8 6 0 0.416910 -1.410986 0.509081 9 1 0 0.111851 -1.055519 1.505106 10 1 0 0.336660 -2.496917 0.362211 11 1 0 -1.273158 -1.269192 -1.190752 12 6 0 -1.438972 -0.723416 -0.250884 13 1 0 -1.969931 -1.284293 0.532501 14 6 0 -1.473444 0.659945 -0.252347 15 1 0 -2.031224 1.195948 0.529689 16 1 0 -1.331854 1.211290 -1.192983 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3673688 3.8571089 2.4483892 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9342170958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.730D+00 DiagD=T ESCF= 100.687699 Diff= 0.964D+02 RMSDP= 0.243D+00. It= 2 PL= 0.443D-01 DiagD=T ESCF= 19.961707 Diff=-0.807D+02 RMSDP= 0.456D-01. It= 3 PL= 0.251D-01 DiagD=F ESCF= 6.009335 Diff=-0.140D+02 RMSDP= 0.425D-01. It= 4 PL= 0.644D-02 DiagD=F ESCF= -0.996351 Diff=-0.701D+01 RMSDP= 0.724D-02. It= 5 PL= 0.533D-02 DiagD=F ESCF= 3.117464 Diff= 0.411D+01 RMSDP= 0.342D-02. It= 6 PL= 0.182D-02 DiagD=F ESCF= 3.051321 Diff=-0.661D-01 RMSDP= 0.179D-02. It= 7 PL= 0.522D-03 DiagD=F ESCF= 3.037212 Diff=-0.141D-01 RMSDP= 0.572D-03. It= 8 PL= 0.212D-03 DiagD=F ESCF= 3.039594 Diff= 0.238D-02 RMSDP= 0.387D-03. It= 9 PL= 0.144D-03 DiagD=F ESCF= 3.038898 Diff=-0.696D-03 RMSDP= 0.707D-03. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.037327 Diff=-0.157D-02 RMSDP= 0.134D-03. It= 11 PL= 0.297D-04 DiagD=F ESCF= 3.038106 Diff= 0.779D-03 RMSDP= 0.719D-04. It= 12 PL= 0.185D-04 DiagD=F ESCF= 3.038081 Diff=-0.249D-04 RMSDP= 0.112D-03. It= 13 PL= 0.151D-04 DiagD=F ESCF= 3.038038 Diff=-0.425D-04 RMSDP= 0.278D-04. 4-point extrapolation. It= 14 PL= 0.634D-05 DiagD=F ESCF= 3.038054 Diff= 0.160D-04 RMSDP= 0.172D-04. It= 15 PL= 0.762D-05 DiagD=F ESCF= 3.038054 Diff=-0.894D-07 RMSDP= 0.692D-04. It= 16 PL= 0.327D-05 DiagD=F ESCF= 3.038039 Diff=-0.153D-04 RMSDP= 0.447D-05. It= 17 PL= 0.736D-05 DiagD=F ESCF= 3.038052 Diff= 0.128D-04 RMSDP= 0.693D-05. It= 18 PL= 0.245D-05 DiagD=F ESCF= 3.038051 Diff=-0.211D-06 RMSDP= 0.858D-05. It= 19 PL= 0.119D-05 DiagD=F ESCF= 3.038051 Diff=-0.255D-06 RMSDP= 0.285D-05. It= 20 PL= 0.749D-06 DiagD=F ESCF= 3.038051 Diff= 0.573D-07 RMSDP= 0.183D-05. 3-point extrapolation. It= 21 PL= 0.494D-06 DiagD=F ESCF= 3.038051 Diff=-0.158D-07 RMSDP= 0.394D-05. It= 22 PL= 0.193D-05 DiagD=F ESCF= 3.038051 Diff=-0.129D-07 RMSDP= 0.199D-05. It= 23 PL= 0.715D-06 DiagD=F ESCF= 3.038051 Diff= 0.248D-07 RMSDP= 0.174D-05. It= 24 PL= 0.477D-06 DiagD=F ESCF= 3.038051 Diff=-0.140D-07 RMSDP= 0.391D-05. It= 25 PL= 0.365D-06 DiagD=F ESCF= 3.038051 Diff=-0.451D-07 RMSDP= 0.468D-06. It= 26 PL= 0.214D-06 DiagD=F ESCF= 3.038051 Diff= 0.283D-07 RMSDP= 0.193D-06. It= 27 PL= 0.657D-07 DiagD=F ESCF= 3.038051 Diff=-0.191D-09 RMSDP= 0.210D-06. It= 28 PL= 0.410D-07 DiagD=F ESCF= 3.038051 Diff=-0.162D-09 RMSDP= 0.794D-07. Energy= 0.111648507858 NIter= 29. Dipole moment= -0.215184 -0.005197 0.048899 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001883362 0.000005311 -0.000084847 2 1 0.000027338 -0.000016872 0.000141397 3 1 0.000389710 0.000085618 -0.000109596 4 6 0.000562074 0.000702566 0.000797928 5 1 -0.000310815 -0.000141608 -0.000184819 6 6 -0.000055967 0.001119579 0.001302817 7 1 0.000120011 -0.000219188 -0.000200376 8 6 0.001532200 -0.000907233 -0.001712463 9 1 -0.000016938 -0.000140317 0.000009252 10 1 0.000118149 0.000264573 -0.000010191 11 1 -0.000129780 0.000055744 -0.000011168 12 6 0.000200150 -0.000154618 -0.000071745 13 1 -0.000109999 0.000107321 0.000023615 14 6 -0.000734691 -0.000895160 0.000196134 15 1 0.000138949 0.000075491 -0.000060696 16 1 0.000152969 0.000058791 -0.000025242 ------------------------------------------------------------------- Cartesian Forces: Max 0.001883362 RMS 0.000580168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001959931 RMS 0.000439288 Search for a saddle point. Step number 5 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 Eigenvalues --- -0.08075 0.00341 0.01545 0.02158 0.02196 Eigenvalues --- 0.02234 0.02252 0.02329 0.02353 0.02386 Eigenvalues --- 0.02457 0.02495 0.02559 0.02637 0.02684 Eigenvalues --- 0.08738 0.10941 0.14893 0.14949 0.15083 Eigenvalues --- 0.15761 0.15789 0.15879 0.15911 0.16000 Eigenvalues --- 0.16326 0.16455 0.21711 0.31014 0.31666 Eigenvalues --- 0.32122 0.32498 0.33247 0.33356 0.33502 Eigenvalues --- 0.33533 0.33672 0.34479 0.44739 0.45487 Eigenvalues --- 0.46370 0.483211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01200 -0.01931 -0.14997 0.39493 0.07895 R6 R7 R8 R9 R10 1 0.07139 0.08819 0.19846 0.00573 0.11196 R11 R12 R13 R14 R15 1 0.12754 0.00496 -0.16275 0.14557 -0.01870 R16 R17 R18 R19 R20 1 -0.01735 0.09187 0.39842 0.09536 0.09468 R21 R22 R23 R24 R25 1 0.18559 -0.01565 -0.01540 -0.17042 -0.01321 R26 A1 A2 A3 A4 1 -0.01206 -0.00631 0.05449 0.06409 0.01560 A5 A6 A7 A8 A9 1 0.02751 -0.04399 -0.04207 0.03140 0.01017 A10 A11 A12 A13 A14 1 0.05967 0.05205 -0.00082 -0.00958 0.06700 A15 A16 A17 A18 D1 1 0.06624 0.06398 0.05984 -0.01132 -0.21982 D2 D3 D4 D5 D6 1 -0.20959 0.09164 0.10187 -0.00313 -0.00073 D7 D8 D9 D10 D11 1 0.00113 0.00353 0.21437 -0.09458 0.22202 D12 D13 D14 D15 D16 1 -0.08693 0.29706 0.01283 -0.01323 -0.29746 RFO step: Lambda0=8.153660163D-08 Lambda=-7.09001392D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01250713 RMS(Int)= 0.00008089 Iteration 2 RMS(Cart)= 0.00008659 RMS(Int)= 0.00002457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002457 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07976 0.00011 0.00000 0.00080 0.00079 2.08055 R2 2.07526 0.00063 0.00000 0.00297 0.00296 2.07821 R3 2.61405 -0.00113 0.00000 -0.00038 -0.00038 2.61367 R4 4.00326 -0.00022 0.00000 -0.03204 -0.03204 3.97122 R5 4.51762 0.00005 0.00000 -0.02154 -0.02153 4.49609 R6 4.54125 -0.00003 0.00000 -0.02135 -0.02136 4.51989 R7 4.47436 0.00008 0.00000 -0.01792 -0.01791 4.45645 R8 4.86895 -0.00039 0.00000 -0.02421 -0.02420 4.84475 R9 2.08176 0.00018 0.00000 0.00058 0.00058 2.08234 R10 2.64020 -0.00107 0.00000 -0.00408 -0.00409 2.63611 R11 5.12838 -0.00019 0.00000 -0.02405 -0.02406 5.10431 R12 2.08207 0.00008 0.00000 0.00029 0.00029 2.08237 R13 2.61502 -0.00196 0.00000 -0.00761 -0.00760 2.60741 R14 5.12650 0.00003 0.00000 0.00543 0.00541 5.13190 R15 2.07997 -0.00007 0.00000 -0.00112 -0.00110 2.07887 R16 2.07634 0.00053 0.00000 0.00017 0.00015 2.07649 R17 4.53765 0.00030 0.00000 0.01193 0.01196 4.54961 R18 4.00631 -0.00028 0.00000 0.02085 0.02083 4.02713 R19 4.51704 0.00030 0.00000 0.01821 0.01823 4.53527 R20 4.47145 0.00016 0.00000 0.00873 0.00869 4.48014 R21 4.88196 -0.00096 0.00000 0.01469 0.01472 4.89668 R22 2.07760 -0.00003 0.00000 -0.00026 -0.00027 2.07733 R23 2.07886 -0.00007 0.00000 -0.00060 -0.00060 2.07826 R24 2.61499 -0.00068 0.00000 0.00031 0.00033 2.61531 R25 2.07870 0.00006 0.00000 0.00100 0.00099 2.07969 R26 2.07769 0.00007 0.00000 0.00087 0.00087 2.07856 A1 2.00446 -0.00004 0.00000 -0.00181 -0.00183 2.00263 A2 2.11425 0.00003 0.00000 -0.00063 -0.00064 2.11360 A3 2.09313 -0.00005 0.00000 -0.00122 -0.00123 2.09190 A4 2.08365 0.00066 0.00000 0.00679 0.00681 2.09045 A5 2.11746 -0.00061 0.00000 -0.00664 -0.00668 2.11078 A6 2.06839 -0.00003 0.00000 -0.00065 -0.00063 2.06777 A7 2.06768 0.00005 0.00000 0.00047 0.00048 2.06816 A8 2.11824 -0.00061 0.00000 -0.00711 -0.00715 2.11110 A9 2.08334 0.00059 0.00000 0.00708 0.00710 2.09044 A10 2.11528 -0.00005 0.00000 0.00143 0.00139 2.11668 A11 2.09244 -0.00016 0.00000 0.00237 0.00236 2.09480 A12 2.00413 0.00005 0.00000 0.00073 0.00071 2.00484 A13 2.01359 -0.00023 0.00000 0.00019 0.00012 2.01370 A14 2.09338 0.00018 0.00000 0.00329 0.00325 2.09663 A15 2.09257 0.00023 0.00000 0.00407 0.00401 2.09658 A16 2.09325 0.00010 0.00000 -0.00100 -0.00102 2.09222 A17 2.09325 0.00008 0.00000 -0.00080 -0.00083 2.09242 A18 2.01439 -0.00019 0.00000 -0.00325 -0.00328 2.01111 D1 -2.71414 0.00003 0.00000 -0.00675 -0.00678 -2.72092 D2 0.60709 -0.00011 0.00000 -0.00351 -0.00351 0.60358 D3 0.01028 -0.00014 0.00000 -0.01738 -0.01739 -0.00710 D4 -2.95167 -0.00029 0.00000 -0.01414 -0.01412 -2.96579 D5 2.96195 0.00029 0.00000 -0.00263 -0.00266 2.95929 D6 0.00007 0.00001 0.00000 -0.00621 -0.00623 -0.00615 D7 -0.00153 0.00008 0.00000 -0.00017 -0.00019 -0.00173 D8 -2.96341 -0.00021 0.00000 -0.00375 -0.00375 -2.96716 D9 -0.60680 0.00013 0.00000 0.01828 0.01825 -0.58855 D10 2.95199 0.00056 0.00000 0.00546 0.00543 2.95741 D11 2.71609 -0.00010 0.00000 0.01535 0.01533 2.73142 D12 -0.00831 0.00033 0.00000 0.00253 0.00251 -0.00580 D13 2.69435 0.00019 0.00000 0.00176 0.00180 2.69616 D14 -0.00329 0.00027 0.00000 0.01547 0.01550 0.01221 D15 0.00033 -0.00022 0.00000 -0.01736 -0.01737 -0.01705 D16 -2.69732 -0.00014 0.00000 -0.00365 -0.00368 -2.70100 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000439 0.000300 NO Maximum Displacement 0.037542 0.001800 NO RMS Displacement 0.012529 0.001200 NO Predicted change in Energy=-3.543604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006101 -0.001299 0.007498 2 1 0 -0.022657 0.033047 1.107817 3 1 0 0.999460 -0.006952 -0.437755 4 6 0 -1.078728 -0.501972 -0.707869 5 1 0 -0.921638 -0.898309 -1.723983 6 6 0 -2.387219 -0.319935 -0.259925 7 1 0 -3.215998 -0.577482 -0.938945 8 6 0 -2.647987 0.358374 0.912977 9 1 0 -1.960626 0.302360 1.770066 10 1 0 -3.678448 0.644858 1.164978 11 1 0 -2.587193 2.435243 -0.303255 12 6 0 -1.778419 2.239138 0.414957 13 1 0 -1.960382 2.596770 1.438909 14 6 0 -0.483486 2.044837 -0.033095 15 1 0 0.365438 2.264247 0.631992 16 1 0 -0.262025 2.098314 -1.109169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100979 0.000000 3 H 1.099743 1.853407 0.000000 4 C 1.383096 2.167544 2.153340 0.000000 5 H 2.154266 3.113628 2.477804 1.101929 0.000000 6 C 2.417182 2.754354 3.405756 1.394969 2.150793 7 H 3.395759 3.841797 4.283314 2.151051 2.446079 8 C 2.815815 2.652575 3.906636 2.414520 3.393094 9 H 2.649343 2.065629 3.705705 2.750428 3.837900 10 H 3.904281 3.707073 4.987628 3.403134 4.281059 11 H 3.563052 3.786624 4.341254 3.326622 3.988121 12 C 2.885600 2.903376 3.672689 3.043680 3.892648 13 H 3.552198 3.230646 4.365993 3.871456 4.826846 14 C 2.101479 2.358250 2.563730 2.701087 3.422453 15 H 2.379229 2.314149 2.589341 3.396000 4.148366 16 H 2.391823 3.039351 2.544462 2.754912 3.129351 6 7 8 9 10 6 C 0.000000 7 H 1.101941 0.000000 8 C 1.379784 2.151297 0.000000 9 H 2.165663 3.112687 1.100092 0.000000 10 H 2.151383 2.476786 1.098831 1.853200 0.000000 11 H 2.762766 3.142612 2.407551 3.039809 2.559693 12 C 2.715687 3.439917 2.131066 2.370786 2.591210 13 H 3.402263 4.160124 2.399963 2.318185 2.614718 14 C 3.044306 3.894065 2.902460 2.910251 3.688239 15 H 3.879515 4.834248 3.576595 3.248813 4.388566 16 H 3.329504 3.989338 3.579006 3.794824 4.353875 11 12 13 14 15 11 H 0.000000 12 C 1.099274 0.000000 13 H 1.858526 1.099768 0.000000 14 C 2.156615 1.383964 2.157000 0.000000 15 H 3.101928 2.154961 2.484175 1.100524 0.000000 16 H 2.483833 2.154587 3.102511 1.099927 1.858194 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.291703 1.422899 0.515884 2 1 0 0.023513 1.030278 1.508899 3 1 0 0.121454 2.501601 0.386076 4 6 0 1.208418 0.768948 -0.287195 5 1 0 1.759376 1.331035 -1.058396 6 6 0 1.294950 -0.623332 -0.289848 7 1 0 1.909660 -1.110417 -1.063898 8 6 0 0.473554 -1.387038 0.513810 9 1 0 0.152211 -1.031333 1.503969 10 1 0 0.429566 -2.476493 0.377499 11 1 0 -1.223840 -1.312390 -1.191941 12 6 0 -1.416464 -0.771480 -0.254543 13 1 0 -1.926107 -1.351859 0.528346 14 6 0 -1.487798 0.610642 -0.252120 15 1 0 -2.069182 1.128192 0.525882 16 1 0 -1.362828 1.167551 -1.192373 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3932661 3.8618358 2.4639467 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.1308948325 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.817650 Diff= 0.448D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.434912 Diff=-0.538D+01 RMSDP= 0.587D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.073873 Diff=-0.361D+00 RMSDP= 0.249D-02. It= 4 PL= 0.142D-02 DiagD=F ESCF= 3.027354 Diff=-0.465D-01 RMSDP= 0.272D-03. It= 5 PL= 0.582D-03 DiagD=F ESCF= 3.039401 Diff= 0.120D-01 RMSDP= 0.144D-03. It= 6 PL= 0.258D-03 DiagD=F ESCF= 3.039274 Diff=-0.127D-03 RMSDP= 0.159D-03. It= 7 PL= 0.658D-04 DiagD=F ESCF= 3.039172 Diff=-0.103D-03 RMSDP= 0.409D-04. It= 8 PL= 0.366D-04 DiagD=F ESCF= 3.039202 Diff= 0.300D-04 RMSDP= 0.308D-04. 3-point extrapolation. It= 9 PL= 0.218D-04 DiagD=F ESCF= 3.039197 Diff=-0.470D-05 RMSDP= 0.583D-04. It= 10 PL= 0.707D-04 DiagD=F ESCF= 3.039192 Diff=-0.475D-05 RMSDP= 0.393D-04. It= 11 PL= 0.270D-04 DiagD=F ESCF= 3.039201 Diff= 0.859D-05 RMSDP= 0.295D-04. It= 12 PL= 0.168D-04 DiagD=F ESCF= 3.039196 Diff=-0.431D-05 RMSDP= 0.616D-04. It= 13 PL= 0.263D-05 DiagD=F ESCF= 3.039184 Diff=-0.119D-04 RMSDP= 0.732D-05. 4-point extrapolation. It= 14 PL= 0.192D-05 DiagD=F ESCF= 3.039191 Diff= 0.654D-05 RMSDP= 0.558D-05. It= 15 PL= 0.329D-05 DiagD=F ESCF= 3.039191 Diff=-0.194D-07 RMSDP= 0.242D-04. It= 16 PL= 0.138D-05 DiagD=F ESCF= 3.039189 Diff=-0.206D-05 RMSDP= 0.318D-05. It= 17 PL= 0.870D-06 DiagD=F ESCF= 3.039191 Diff= 0.179D-05 RMSDP= 0.239D-05. 3-point extrapolation. It= 18 PL= 0.638D-06 DiagD=F ESCF= 3.039191 Diff=-0.282D-07 RMSDP= 0.590D-05. It= 19 PL= 0.257D-05 DiagD=F ESCF= 3.039191 Diff=-0.138D-07 RMSDP= 0.278D-05. It= 20 PL= 0.758D-06 DiagD=F ESCF= 3.039191 Diff= 0.272D-07 RMSDP= 0.210D-05. It= 21 PL= 0.599D-06 DiagD=F ESCF= 3.039191 Diff=-0.219D-07 RMSDP= 0.613D-05. It= 22 PL= 0.254D-06 DiagD=F ESCF= 3.039191 Diff=-0.108D-06 RMSDP= 0.102D-06. It= 23 PL= 0.149D-06 DiagD=F ESCF= 3.039191 Diff= 0.783D-07 RMSDP= 0.804D-07. Energy= 0.111690386968 NIter= 24. Dipole moment= -0.215419 -0.007833 0.050097 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001027955 -0.000340380 -0.000456912 2 1 0.000442363 -0.000450753 0.000093613 3 1 -0.000388898 0.000229523 0.000203648 4 6 0.002079138 -0.000444046 -0.001405388 5 1 0.000240679 -0.000134531 0.000252976 6 6 -0.001717655 -0.000812923 -0.001344919 7 1 -0.000062388 -0.000177937 0.000149100 8 6 -0.001287261 0.002436315 0.001750911 9 1 -0.000225928 -0.000145774 0.000629825 10 1 0.000137371 0.000237579 0.000097249 11 1 0.000084178 0.000199377 -0.000017594 12 6 -0.000136689 -0.001734375 0.000127908 13 1 0.000059703 0.000127348 -0.000033778 14 6 -0.000224438 0.000440150 -0.000021159 15 1 -0.000010729 0.000255276 0.000007035 16 1 -0.000017400 0.000315151 -0.000032516 ------------------------------------------------------------------- Cartesian Forces: Max 0.002436315 RMS 0.000775686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003255535 RMS 0.000722141 Search for a saddle point. Step number 6 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 Eigenvalues --- -0.07927 -0.00362 0.01717 0.02164 0.02205 Eigenvalues --- 0.02240 0.02260 0.02333 0.02354 0.02389 Eigenvalues --- 0.02439 0.02504 0.02533 0.02650 0.02718 Eigenvalues --- 0.09016 0.11635 0.14907 0.14945 0.15088 Eigenvalues --- 0.15703 0.15768 0.15884 0.15960 0.16003 Eigenvalues --- 0.16430 0.16547 0.21781 0.31015 0.31664 Eigenvalues --- 0.32116 0.32487 0.33281 0.33364 0.33503 Eigenvalues --- 0.33536 0.33672 0.34514 0.44950 0.45865 Eigenvalues --- 0.46012 0.494791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01075 -0.02489 -0.14456 0.40652 0.08368 R6 R7 R8 R9 R10 1 0.08044 0.09334 0.20042 0.00476 0.13238 R11 R12 R13 R14 R15 1 0.13210 0.00504 -0.13981 0.13835 -0.01446 R16 R17 R18 R19 R20 1 -0.01855 0.08559 0.39708 0.08877 0.09231 R21 R22 R23 R24 R25 1 0.20083 -0.01467 -0.01385 -0.17081 -0.01283 R26 A1 A2 A3 A4 1 -0.01194 -0.00859 0.05834 0.06946 0.00567 A5 A6 A7 A8 A9 1 0.03956 -0.04658 -0.04867 0.04719 0.00014 A10 A11 A12 A13 A14 1 0.06222 0.05306 -0.00695 -0.01042 0.06165 A15 A16 A17 A18 D1 1 0.05968 0.06454 0.06104 -0.00953 -0.21340 D2 D3 D4 D5 D6 1 -0.19991 0.10767 0.12116 -0.00783 0.00104 D7 D8 D9 D10 D11 1 0.00028 0.00915 0.19928 -0.11234 0.21304 D12 D13 D14 D15 D16 1 -0.09858 0.28759 0.00370 -0.00577 -0.28965 RFO step: Lambda0=2.160389504D-06 Lambda=-3.62343607D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.03417945 RMS(Int)= 0.00060699 Iteration 2 RMS(Cart)= 0.00056948 RMS(Int)= 0.00019000 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08055 0.00008 0.00000 -0.00315 -0.00304 2.07751 R2 2.07821 -0.00077 0.00000 -0.00113 -0.00117 2.07704 R3 2.61367 0.00058 0.00000 -0.00780 -0.00782 2.60585 R4 3.97122 0.00035 0.00000 0.10911 0.10882 4.08004 R5 4.49609 0.00002 0.00000 0.08865 0.08868 4.58477 R6 4.51989 0.00006 0.00000 0.06624 0.06650 4.58639 R7 4.45645 -0.00002 0.00000 0.07114 0.07087 4.52732 R8 4.84475 0.00055 0.00000 0.11723 0.11731 4.96205 R9 2.08234 -0.00015 0.00000 0.00044 0.00044 2.08278 R10 2.63611 0.00326 0.00000 -0.01830 -0.01824 2.61787 R11 5.10431 -0.00014 0.00000 0.07821 0.07840 5.18271 R12 2.08237 0.00000 0.00000 -0.00053 -0.00053 2.08184 R13 2.60741 0.00319 0.00000 -0.00551 -0.00535 2.60206 R14 5.13190 -0.00025 0.00000 -0.01828 -0.01856 5.11334 R15 2.07887 0.00044 0.00000 -0.00124 -0.00132 2.07755 R16 2.07649 -0.00048 0.00000 0.00079 0.00089 2.07738 R17 4.54961 -0.00045 0.00000 -0.02816 -0.02817 4.52144 R18 4.02713 -0.00027 0.00000 -0.09492 -0.09486 3.93227 R19 4.53527 -0.00058 0.00000 -0.05584 -0.05561 4.47967 R20 4.48014 -0.00019 0.00000 -0.01511 -0.01494 4.46519 R21 4.89668 0.00074 0.00000 -0.13108 -0.13125 4.76543 R22 2.07733 0.00020 0.00000 0.00079 0.00080 2.07812 R23 2.07826 0.00027 0.00000 0.00110 0.00099 2.07925 R24 2.61531 0.00015 0.00000 0.00159 0.00153 2.61684 R25 2.07969 0.00004 0.00000 -0.00341 -0.00342 2.07627 R26 2.07856 0.00001 0.00000 -0.00261 -0.00273 2.07583 A1 2.00263 -0.00033 0.00000 0.00739 0.00738 2.01001 A2 2.11360 0.00016 0.00000 -0.00385 -0.00394 2.10966 A3 2.09190 0.00024 0.00000 -0.00061 -0.00058 2.09133 A4 2.09045 -0.00050 0.00000 0.00209 0.00199 2.09245 A5 2.11078 0.00055 0.00000 -0.00738 -0.00727 2.10352 A6 2.06777 -0.00010 0.00000 0.00832 0.00817 2.07593 A7 2.06816 -0.00043 0.00000 0.01255 0.01256 2.08072 A8 2.11110 0.00084 0.00000 -0.01325 -0.01322 2.09787 A9 2.09044 -0.00046 0.00000 0.00110 0.00104 2.09148 A10 2.11668 0.00026 0.00000 -0.01268 -0.01299 2.10369 A11 2.09480 0.00038 0.00000 -0.00870 -0.00917 2.08563 A12 2.00484 -0.00050 0.00000 0.00427 0.00385 2.00869 A13 2.01370 0.00019 0.00000 -0.00358 -0.00394 2.00976 A14 2.09663 -0.00027 0.00000 -0.00623 -0.00657 2.09006 A15 2.09658 -0.00036 0.00000 -0.00669 -0.00685 2.08974 A16 2.09222 -0.00013 0.00000 0.00493 0.00467 2.09689 A17 2.09242 -0.00009 0.00000 0.00339 0.00330 2.09572 A18 2.01111 0.00004 0.00000 0.00781 0.00750 2.01862 D1 -2.72092 0.00034 0.00000 0.01149 0.01172 -2.70920 D2 0.60358 0.00064 0.00000 -0.00876 -0.00859 0.59499 D3 -0.00710 0.00046 0.00000 0.02121 0.02129 0.01419 D4 -2.96579 0.00076 0.00000 0.00095 0.00098 -2.96481 D5 2.95929 -0.00036 0.00000 0.02205 0.02228 2.98157 D6 -0.00615 0.00001 0.00000 0.01935 0.01967 0.01352 D7 -0.00173 -0.00002 0.00000 0.00267 0.00277 0.00105 D8 -2.96716 0.00034 0.00000 -0.00003 0.00017 -2.96700 D9 -0.58855 -0.00065 0.00000 -0.03617 -0.03601 -0.62456 D10 2.95741 -0.00093 0.00000 0.01231 0.01231 2.96972 D11 2.73142 -0.00029 0.00000 -0.04002 -0.03977 2.69165 D12 -0.00580 -0.00057 0.00000 0.00846 0.00855 0.00274 D13 2.69616 -0.00077 0.00000 0.00843 0.00864 2.70480 D14 0.01221 -0.00033 0.00000 -0.03336 -0.03346 -0.02125 D15 -0.01705 0.00036 0.00000 0.05330 0.05322 0.03618 D16 -2.70100 0.00080 0.00000 0.01151 0.01112 -2.68988 Item Value Threshold Converged? Maximum Force 0.003256 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.088561 0.001800 NO RMS Displacement 0.034151 0.001200 NO Predicted change in Energy=-1.829085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008654 -0.029813 0.002813 2 1 0 -0.034502 0.005746 1.101307 3 1 0 0.996860 -0.043717 -0.440826 4 6 0 -1.081691 -0.514519 -0.714943 5 1 0 -0.925632 -0.926388 -1.725274 6 6 0 -2.376635 -0.316805 -0.264241 7 1 0 -3.220742 -0.575695 -0.923113 8 6 0 -2.605700 0.381552 0.900156 9 1 0 -1.913761 0.292963 1.749884 10 1 0 -3.632450 0.672903 1.163519 11 1 0 -2.598905 2.441078 -0.317647 12 6 0 -1.803499 2.239106 0.414382 13 1 0 -1.998712 2.610607 1.431495 14 6 0 -0.498290 2.072899 -0.017363 15 1 0 0.338676 2.278495 0.664102 16 1 0 -0.262374 2.122827 -1.089052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099373 0.000000 3 H 1.099121 1.855890 0.000000 4 C 1.378957 2.160103 2.148760 0.000000 5 H 2.151971 3.106854 2.474852 1.102161 0.000000 6 C 2.400211 2.730265 3.389134 1.385317 2.147468 7 H 3.387157 3.819486 4.278291 2.150027 2.456416 8 C 2.778325 2.606291 3.867496 2.394596 3.380269 9 H 2.604972 2.008672 3.658454 2.723920 3.813128 10 H 3.869489 3.659809 4.951564 3.383040 4.269628 11 H 3.594077 3.810569 4.372517 3.345943 4.015106 12 C 2.922131 2.930719 3.712771 3.062488 3.920348 13 H 3.601844 3.279093 4.418651 3.900582 4.860764 14 C 2.159062 2.395756 2.625806 2.742573 3.477830 15 H 2.426154 2.344311 2.654569 3.423468 4.192715 16 H 2.427015 3.054771 2.588393 2.786904 3.184713 6 7 8 9 10 6 C 0.000000 7 H 1.101660 0.000000 8 C 1.376950 2.149165 0.000000 9 H 2.154708 3.099626 1.099393 0.000000 10 H 2.143616 2.466280 1.099301 1.855282 0.000000 11 H 2.767340 3.139138 2.392642 3.059167 2.527550 12 C 2.705863 3.423533 2.080868 2.362879 2.521758 13 H 3.404128 4.146090 2.370537 2.340954 2.548649 14 C 3.049560 3.904764 2.853712 2.880086 3.630074 15 H 3.869148 4.830642 3.510478 3.192919 4.312445 16 H 3.331999 4.007680 3.532728 3.759660 4.305087 11 12 13 14 15 11 H 0.000000 12 C 1.099695 0.000000 13 H 1.857005 1.100291 0.000000 14 C 2.153673 1.384774 2.153969 0.000000 15 H 3.101555 2.157040 2.482452 1.098715 0.000000 16 H 2.481074 2.156131 3.099348 1.098484 1.859850 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.610957 -1.334774 0.504580 2 1 0 -0.271192 -1.008021 1.497763 3 1 0 -0.674088 -2.423421 0.366991 4 6 0 -1.355316 -0.497573 -0.299501 5 1 0 -2.020929 -0.922959 -1.068114 6 6 0 -1.135699 0.870151 -0.285335 7 1 0 -1.630489 1.502065 -1.040002 8 6 0 -0.158137 1.406342 0.522664 9 1 0 0.046261 0.975347 1.513184 10 1 0 0.118486 2.464124 0.408468 11 1 0 1.472531 1.052250 -1.192059 12 6 0 1.543103 0.490103 -0.249541 13 1 0 2.169081 0.955245 0.526625 14 6 0 1.359711 -0.882469 -0.252676 15 1 0 1.809290 -1.500977 0.536312 16 1 0 1.124821 -1.404337 -1.190305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4654967 3.8188456 2.4682280 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2859805296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.733D+00 DiagD=T ESCF= 102.155697 Diff= 0.978D+02 RMSDP= 0.243D+00. It= 2 PL= 0.497D-01 DiagD=T ESCF= 20.528100 Diff=-0.816D+02 RMSDP= 0.465D-01. It= 3 PL= 0.285D-01 DiagD=F ESCF= 6.125887 Diff=-0.144D+02 RMSDP= 0.410D-01. It= 4 PL= 0.684D-02 DiagD=F ESCF= -0.530897 Diff=-0.666D+01 RMSDP= 0.648D-02. It= 5 PL= 0.502D-02 DiagD=F ESCF= 3.123790 Diff= 0.365D+01 RMSDP= 0.310D-02. It= 6 PL= 0.162D-02 DiagD=F ESCF= 3.070639 Diff=-0.532D-01 RMSDP= 0.168D-02. It= 7 PL= 0.861D-03 DiagD=F ESCF= 3.058578 Diff=-0.121D-01 RMSDP= 0.574D-03. It= 8 PL= 0.460D-03 DiagD=F ESCF= 3.060322 Diff= 0.174D-02 RMSDP= 0.395D-03. It= 9 PL= 0.298D-03 DiagD=F ESCF= 3.059591 Diff=-0.731D-03 RMSDP= 0.798D-03. It= 10 PL= 0.751D-04 DiagD=F ESCF= 3.057643 Diff=-0.195D-02 RMSDP= 0.123D-03. 4-point extrapolation. It= 11 PL= 0.653D-04 DiagD=F ESCF= 3.058745 Diff= 0.110D-02 RMSDP= 0.566D-04. It= 12 PL= 0.214D-04 DiagD=F ESCF= 3.058847 Diff= 0.102D-03 RMSDP= 0.623D-04. It= 13 PL= 0.135D-04 DiagD=F ESCF= 3.058715 Diff=-0.132D-03 RMSDP= 0.267D-04. It= 14 PL= 0.100D-04 DiagD=F ESCF= 3.058715 Diff= 0.875D-07 RMSDP= 0.187D-04. 3-point extrapolation. It= 15 PL= 0.747D-05 DiagD=F ESCF= 3.058713 Diff=-0.166D-05 RMSDP= 0.422D-04. It= 16 PL= 0.294D-04 DiagD=F ESCF= 3.058712 Diff=-0.119D-05 RMSDP= 0.201D-04. It= 17 PL= 0.907D-05 DiagD=F ESCF= 3.058714 Diff= 0.232D-05 RMSDP= 0.175D-04. It= 18 PL= 0.690D-05 DiagD=F ESCF= 3.058713 Diff=-0.141D-05 RMSDP= 0.370D-04. It= 19 PL= 0.389D-05 DiagD=F ESCF= 3.058709 Diff=-0.412D-05 RMSDP= 0.503D-05. 4-point extrapolation. It= 20 PL= 0.322D-05 DiagD=F ESCF= 3.058711 Diff= 0.246D-05 RMSDP= 0.215D-05. It= 21 PL= 0.798D-06 DiagD=F ESCF= 3.058712 Diff= 0.211D-06 RMSDP= 0.217D-05. It= 22 PL= 0.586D-06 DiagD=F ESCF= 3.058711 Diff=-0.250D-06 RMSDP= 0.106D-05. It= 23 PL= 0.456D-06 DiagD=F ESCF= 3.058711 Diff=-0.242D-08 RMSDP= 0.753D-06. 3-point extrapolation. It= 24 PL= 0.329D-06 DiagD=F ESCF= 3.058711 Diff=-0.269D-08 RMSDP= 0.165D-05. It= 25 PL= 0.128D-05 DiagD=F ESCF= 3.058711 Diff=-0.206D-08 RMSDP= 0.820D-06. It= 26 PL= 0.403D-06 DiagD=F ESCF= 3.058711 Diff= 0.398D-08 RMSDP= 0.709D-06. It= 27 PL= 0.302D-06 DiagD=F ESCF= 3.058711 Diff=-0.233D-08 RMSDP= 0.152D-05. It= 28 PL= 0.160D-06 DiagD=F ESCF= 3.058711 Diff=-0.688D-08 RMSDP= 0.203D-06. 4-point extrapolation. It= 29 PL= 0.128D-06 DiagD=F ESCF= 3.058711 Diff= 0.415D-08 RMSDP= 0.852D-07. Energy= 0.112407774102 NIter= 30. Dipole moment= 0.210142 -0.019895 0.052120 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006055269 0.003126544 -0.000202326 2 1 0.001555983 0.001145601 0.000515722 3 1 -0.000187902 0.001169620 0.000600009 4 6 0.009325302 -0.003912325 -0.007583547 5 1 0.000172048 0.000250699 -0.000155866 6 6 -0.010596327 -0.002768774 -0.004906094 7 1 -0.000025410 -0.000075151 -0.000421849 8 6 -0.007183124 0.005821225 0.008645691 9 1 -0.000163885 0.000918155 0.002332875 10 1 -0.000463904 -0.000046920 0.001204357 11 1 -0.000289108 0.000163645 -0.000276408 12 6 0.001510785 -0.001325154 -0.000253028 13 1 -0.000064213 0.000325906 0.000430549 14 6 -0.000412488 -0.004179046 0.000149885 15 1 0.000377969 -0.000386100 -0.000000132 16 1 0.000389004 -0.000227925 -0.000079838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010596327 RMS 0.003376690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016795323 RMS 0.003416323 Search for a saddle point. Step number 7 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 Eigenvalues --- -0.08429 -0.00386 0.01502 0.02167 0.02201 Eigenvalues --- 0.02238 0.02254 0.02328 0.02354 0.02387 Eigenvalues --- 0.02477 0.02495 0.02594 0.02678 0.02765 Eigenvalues --- 0.09019 0.12200 0.14889 0.14968 0.15086 Eigenvalues --- 0.15711 0.15781 0.15898 0.15980 0.16004 Eigenvalues --- 0.16454 0.16799 0.21818 0.31032 0.31663 Eigenvalues --- 0.32165 0.32478 0.33349 0.33384 0.33504 Eigenvalues --- 0.33545 0.33672 0.34548 0.45258 0.45899 Eigenvalues --- 0.46144 0.534311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00729 -0.02387 -0.12797 0.41937 0.08413 R6 R7 R8 R9 R10 1 0.07042 0.07405 0.25439 0.00577 0.16002 R11 R12 R13 R14 R15 1 0.12607 0.00588 -0.11399 0.10985 -0.00951 R16 R17 R18 R19 R20 1 -0.02062 0.05683 0.36913 0.05534 0.05882 R21 R22 R23 R24 R25 1 0.18392 -0.01148 -0.01111 -0.16502 -0.01069 R26 A1 A2 A3 A4 1 -0.01027 -0.01416 0.06529 0.06946 0.00239 A5 A6 A7 A8 A9 1 0.04863 -0.05368 -0.05651 0.05584 -0.00218 A10 A11 A12 A13 A14 1 0.07114 0.06301 -0.00790 -0.00586 0.06287 A15 A16 A17 A18 D1 1 0.06274 0.06120 0.05889 -0.01077 -0.23623 D2 D3 D4 D5 D6 1 -0.21222 0.09326 0.11727 -0.01737 0.00169 D7 D8 D9 D10 D11 1 0.00136 0.02043 0.20128 -0.11344 0.22582 D12 D13 D14 D15 D16 1 -0.08889 0.29336 -0.00487 0.01097 -0.28725 RFO step: Lambda0=9.962750171D-06 Lambda=-4.72327612D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.166 Iteration 1 RMS(Cart)= 0.03365277 RMS(Int)= 0.00050157 Iteration 2 RMS(Cart)= 0.00053530 RMS(Int)= 0.00013787 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00013787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07751 0.00114 0.00000 0.00119 0.00117 2.07868 R2 2.07704 -0.00175 0.00000 0.00284 0.00301 2.08005 R3 2.60585 0.00700 0.00000 0.00721 0.00733 2.61318 R4 4.08004 0.00005 0.00000 0.05521 0.05549 4.13552 R5 4.58477 -0.00195 0.00000 0.02759 0.02771 4.61248 R6 4.58639 -0.00183 0.00000 0.00067 0.00066 4.58705 R7 4.52732 -0.00145 0.00000 -0.02631 -0.02625 4.50107 R8 4.96205 0.00221 0.00000 0.13852 0.13825 5.10031 R9 2.08278 0.00007 0.00000 0.00120 0.00120 2.08399 R10 2.61787 0.01680 0.00000 0.01810 0.01817 2.63604 R11 5.18271 -0.00202 0.00000 0.00077 0.00057 5.18328 R12 2.08184 0.00029 0.00000 0.00074 0.00074 2.08258 R13 2.60206 0.01383 0.00000 0.02451 0.02446 2.62652 R14 5.11334 -0.00071 0.00000 -0.08649 -0.08632 5.02702 R15 2.07755 0.00195 0.00000 0.00535 0.00540 2.08295 R16 2.07738 -0.00205 0.00000 0.00194 0.00189 2.07927 R17 4.52144 -0.00167 0.00000 -0.07786 -0.07768 4.44376 R18 3.93227 0.00052 0.00000 -0.11015 -0.11053 3.82174 R19 4.47967 -0.00166 0.00000 -0.09216 -0.09213 4.38754 R20 4.46519 -0.00069 0.00000 -0.08320 -0.08330 4.38190 R21 4.76543 0.00473 0.00000 -0.10657 -0.10649 4.65894 R22 2.07812 0.00125 0.00000 0.00399 0.00390 2.08202 R23 2.07925 0.00132 0.00000 0.00359 0.00358 2.08283 R24 2.61684 0.00199 0.00000 0.00650 0.00643 2.62327 R25 2.07627 0.00110 0.00000 -0.00013 -0.00018 2.07609 R26 2.07583 0.00098 0.00000 -0.00046 -0.00045 2.07538 A1 2.01001 -0.00195 0.00000 -0.00465 -0.00467 2.00533 A2 2.10966 0.00165 0.00000 0.01099 0.01098 2.12064 A3 2.09133 0.00126 0.00000 -0.00030 -0.00046 2.09087 A4 2.09245 -0.00136 0.00000 -0.00065 -0.00077 2.09168 A5 2.10352 0.00233 0.00000 0.00846 0.00851 2.11203 A6 2.07593 -0.00122 0.00000 -0.01010 -0.01016 2.06578 A7 2.08072 -0.00230 0.00000 -0.00996 -0.01010 2.07062 A8 2.09787 0.00342 0.00000 0.00560 0.00572 2.10359 A9 2.09148 -0.00132 0.00000 0.00158 0.00148 2.09295 A10 2.10369 0.00153 0.00000 0.00357 0.00353 2.10722 A11 2.08563 0.00218 0.00000 0.00403 0.00407 2.08970 A12 2.00869 -0.00236 0.00000 -0.00679 -0.00680 2.00190 A13 2.00976 0.00044 0.00000 -0.00333 -0.00355 2.00621 A14 2.09006 -0.00083 0.00000 -0.00658 -0.00664 2.08342 A15 2.08974 -0.00084 0.00000 -0.00397 -0.00414 2.08559 A16 2.09689 -0.00058 0.00000 0.00417 0.00400 2.10089 A17 2.09572 -0.00038 0.00000 0.00576 0.00550 2.10121 A18 2.01862 0.00009 0.00000 0.00455 0.00428 2.02290 D1 -2.70920 -0.00052 0.00000 -0.05469 -0.05477 -2.76396 D2 0.59499 0.00139 0.00000 -0.03734 -0.03736 0.55763 D3 0.01419 0.00167 0.00000 -0.03913 -0.03933 -0.02514 D4 -2.96481 0.00358 0.00000 -0.02178 -0.02193 -2.98674 D5 2.98157 -0.00186 0.00000 -0.01082 -0.01088 2.97069 D6 0.01352 -0.00046 0.00000 0.00726 0.00706 0.02058 D7 0.00105 0.00004 0.00000 0.00552 0.00544 0.00649 D8 -2.96700 0.00145 0.00000 0.02360 0.02338 -2.94362 D9 -0.62456 -0.00104 0.00000 0.00751 0.00745 -0.61711 D10 2.96972 -0.00384 0.00000 0.00718 0.00715 2.97687 D11 2.69165 0.00046 0.00000 0.02685 0.02676 2.71842 D12 0.00274 -0.00234 0.00000 0.02652 0.02646 0.02920 D13 2.70480 -0.00253 0.00000 0.01583 0.01609 2.72089 D14 -0.02125 -0.00019 0.00000 -0.02509 -0.02500 -0.04625 D15 0.03618 0.00027 0.00000 0.04963 0.04964 0.08582 D16 -2.68988 0.00261 0.00000 0.00871 0.00855 -2.68132 Item Value Threshold Converged? Maximum Force 0.016795 0.000450 NO RMS Force 0.003416 0.000300 NO Maximum Displacement 0.104564 0.001800 NO RMS Displacement 0.033718 0.001200 NO Predicted change in Energy=-9.288158D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019295 -0.049983 -0.009138 2 1 0 0.002642 0.020862 1.088443 3 1 0 1.024409 -0.099050 -0.455129 4 6 0 -1.071353 -0.516607 -0.719764 5 1 0 -0.933011 -0.913838 -1.739192 6 6 0 -2.371834 -0.302547 -0.262857 7 1 0 -3.213291 -0.543140 -0.932619 8 6 0 -2.600228 0.408673 0.909240 9 1 0 -1.907071 0.326285 1.762293 10 1 0 -3.625620 0.704616 1.176919 11 1 0 -2.617499 2.407169 -0.329890 12 6 0 -1.829612 2.212001 0.415105 13 1 0 -2.037876 2.601506 1.424917 14 6 0 -0.514155 2.072426 -0.005759 15 1 0 0.314830 2.270596 0.687405 16 1 0 -0.265636 2.112269 -1.074774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099991 0.000000 3 H 1.100714 1.854994 0.000000 4 C 1.382837 2.170703 2.153278 0.000000 5 H 2.155508 3.121639 2.478747 1.102798 0.000000 6 C 2.417779 2.751134 3.407762 1.394932 2.150222 7 H 3.397886 3.839924 4.287577 2.152652 2.446969 8 C 2.813482 2.637696 3.906056 2.418109 3.397475 9 H 2.643942 2.048014 3.700195 2.751272 3.840194 10 H 3.906604 3.693187 4.993218 3.407795 4.286402 11 H 3.618447 3.817233 4.422705 3.330321 3.981548 12 C 2.952119 2.934557 3.774082 3.050931 3.900737 13 H 3.649501 3.307060 4.495015 3.905950 4.856949 14 C 2.188423 2.381863 2.698966 2.742874 3.478217 15 H 2.440819 2.306425 2.724721 3.416157 4.193578 16 H 2.427365 3.020838 2.634029 2.772400 3.169253 6 7 8 9 10 6 C 0.000000 7 H 1.102052 0.000000 8 C 1.389895 2.161999 0.000000 9 H 2.170867 3.118439 1.102249 0.000000 10 H 2.158544 2.485369 1.100302 1.854510 0.000000 11 H 2.721655 3.069622 2.351538 3.035130 2.487060 12 C 2.660185 3.364778 2.022378 2.318801 2.465403 13 H 3.375445 4.102240 2.321784 2.303814 2.486086 14 C 3.026147 3.871123 2.820815 2.848724 3.598728 15 H 3.839560 4.794709 3.466054 3.142065 4.268380 16 H 3.305543 3.969896 3.505548 3.732693 4.282651 11 12 13 14 15 11 H 0.000000 12 C 1.101760 0.000000 13 H 1.858246 1.102184 0.000000 14 C 2.154338 1.388177 2.156035 0.000000 15 H 3.106783 2.162455 2.487700 1.098619 0.000000 16 H 2.484568 2.162338 3.103005 1.098245 1.862064 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921906 -1.189997 0.499166 2 1 0 -0.481924 -0.974034 1.483928 3 1 0 -1.264226 -2.227087 0.361936 4 6 0 -1.438316 -0.184750 -0.297727 5 1 0 -2.172902 -0.429645 -1.082950 6 6 0 -0.896103 1.100291 -0.275153 7 1 0 -1.224652 1.825653 -1.037008 8 6 0 0.195144 1.391982 0.534725 9 1 0 0.306989 0.915542 1.522373 10 1 0 0.709533 2.358968 0.429813 11 1 0 1.635971 0.724305 -1.199620 12 6 0 1.592642 0.160996 -0.253745 13 1 0 2.326921 0.472507 0.506915 14 6 0 1.129712 -1.147696 -0.261277 15 1 0 1.428553 -1.847189 0.531419 16 1 0 0.768706 -1.603975 -1.192742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4255221 3.8516603 2.4719785 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.2064917528 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 10.102364 Diff= 0.577D+01 RMSDP= 0.243D+00. It= 2 PL= 0.507D-01 DiagD=T ESCF= 3.719949 Diff=-0.638D+01 RMSDP= 0.796D-02. It= 3 PL= 0.140D-01 DiagD=F ESCF= 3.156681 Diff=-0.563D+00 RMSDP= 0.440D-02. It= 4 PL= 0.220D-02 DiagD=F ESCF= 3.037807 Diff=-0.119D+00 RMSDP= 0.818D-03. It= 5 PL= 0.978D-03 DiagD=F ESCF= 3.063094 Diff= 0.253D-01 RMSDP= 0.409D-03. 3-point extrapolation. It= 6 PL= 0.451D-03 DiagD=F ESCF= 3.062008 Diff=-0.109D-02 RMSDP= 0.380D-03. It= 7 PL= 0.560D-02 DiagD=F ESCF= 2.987588 Diff=-0.744D-01 RMSDP= 0.257D-02. It= 8 PL= 0.286D-02 DiagD=F ESCF= 3.076387 Diff= 0.888D-01 RMSDP= 0.130D-02. It= 9 PL= 0.136D-02 DiagD=F ESCF= 3.065486 Diff=-0.109D-01 RMSDP= 0.128D-02. It= 10 PL= 0.207D-03 DiagD=F ESCF= 3.058356 Diff=-0.713D-02 RMSDP= 0.588D-04. It= 11 PL= 0.113D-03 DiagD=F ESCF= 3.061643 Diff= 0.329D-02 RMSDP= 0.337D-04. It= 12 PL= 0.621D-04 DiagD=F ESCF= 3.061637 Diff=-0.675D-05 RMSDP= 0.441D-04. It= 13 PL= 0.647D-05 DiagD=F ESCF= 3.061629 Diff=-0.734D-05 RMSDP= 0.574D-05. It= 14 PL= 0.388D-05 DiagD=F ESCF= 3.061633 Diff= 0.364D-05 RMSDP= 0.434D-05. 3-point extrapolation. It= 15 PL= 0.256D-05 DiagD=F ESCF= 3.061633 Diff=-0.937D-07 RMSDP= 0.891D-05. It= 16 PL= 0.902D-05 DiagD=F ESCF= 3.061633 Diff=-0.744D-07 RMSDP= 0.534D-05. It= 17 PL= 0.313D-05 DiagD=F ESCF= 3.061633 Diff= 0.139D-06 RMSDP= 0.404D-05. It= 18 PL= 0.232D-05 DiagD=F ESCF= 3.061633 Diff=-0.808D-07 RMSDP= 0.966D-05. It= 19 PL= 0.894D-06 DiagD=F ESCF= 3.061633 Diff=-0.282D-06 RMSDP= 0.719D-06. 4-point extrapolation. It= 20 PL= 0.579D-06 DiagD=F ESCF= 3.061633 Diff= 0.177D-06 RMSDP= 0.544D-06. It= 21 PL= 0.320D-06 DiagD=F ESCF= 3.061633 Diff= 0.110D-07 RMSDP= 0.797D-06. It= 22 PL= 0.268D-06 DiagD=F ESCF= 3.061633 Diff=-0.144D-07 RMSDP= 0.251D-06. It= 23 PL= 0.189D-06 DiagD=F ESCF= 3.061633 Diff= 0.354D-09 RMSDP= 0.190D-06. 3-point extrapolation. It= 24 PL= 0.132D-06 DiagD=F ESCF= 3.061633 Diff=-0.175D-09 RMSDP= 0.418D-06. It= 25 PL= 0.487D-06 DiagD=F ESCF= 3.061633 Diff=-0.117D-09 RMSDP= 0.229D-06. It= 26 PL= 0.161D-06 DiagD=F ESCF= 3.061633 Diff= 0.216D-09 RMSDP= 0.173D-06. It= 27 PL= 0.121D-06 DiagD=F ESCF= 3.061633 Diff=-0.148D-09 RMSDP= 0.433D-06. It= 28 PL= 0.396D-07 DiagD=F ESCF= 3.061633 Diff=-0.549D-09 RMSDP= 0.298D-07. Energy= 0.112515136021 NIter= 29. Dipole moment= 0.219468 -0.056812 0.047712 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000822010 0.004061415 -0.000969959 2 1 0.000741634 -0.000867291 -0.000261313 3 1 -0.001861082 0.002695783 0.000553497 4 6 -0.000227995 0.001115017 0.000287967 5 1 0.000434553 -0.000556147 0.000977579 6 6 0.000182976 0.000140110 -0.000278976 7 1 0.000207495 -0.000347377 0.001207197 8 6 0.000081639 0.002730112 -0.001749659 9 1 -0.001140056 -0.002309371 0.001024539 10 1 -0.000558151 -0.001875526 0.000388607 11 1 0.000653488 0.001709999 -0.000294180 12 6 0.000128174 -0.001610880 -0.000226737 13 1 0.000760069 0.001914869 -0.000256639 14 6 0.001534361 -0.008215007 -0.000307050 15 1 -0.000182684 0.000577248 -0.000408105 16 1 0.000067587 0.000837048 0.000313231 ------------------------------------------------------------------- Cartesian Forces: Max 0.008215007 RMS 0.001701529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002318170 RMS 0.000940048 Search for a saddle point. Step number 8 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 4 5 6 7 8 Eigenvalues --- -0.08159 -0.00037 0.01820 0.02178 0.02209 Eigenvalues --- 0.02252 0.02265 0.02335 0.02355 0.02389 Eigenvalues --- 0.02474 0.02544 0.02638 0.02755 0.02912 Eigenvalues --- 0.09035 0.12197 0.14860 0.14928 0.15115 Eigenvalues --- 0.15714 0.15799 0.15895 0.15995 0.16006 Eigenvalues --- 0.16444 0.16765 0.21813 0.30946 0.31781 Eigenvalues --- 0.32149 0.32481 0.33306 0.33413 0.33504 Eigenvalues --- 0.33563 0.33672 0.34504 0.45323 0.45896 Eigenvalues --- 0.46176 0.547681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00792 -0.02435 -0.12861 0.37741 0.06527 R6 R7 R8 R9 R10 1 0.06626 0.08456 0.17214 0.00500 0.14809 R11 R12 R13 R14 R15 1 0.11954 0.00538 -0.12513 0.15286 -0.01228 R16 R17 R18 R19 R20 1 -0.02142 0.09917 0.42875 0.10646 0.10391 R21 R22 R23 R24 R25 1 0.24275 -0.01365 -0.01302 -0.16570 -0.01048 R26 A1 A2 A3 A4 1 -0.00983 -0.01298 0.05719 0.06673 0.00120 A5 A6 A7 A8 A9 1 0.04515 -0.04809 -0.05115 0.05390 -0.00411 A10 A11 A12 A13 A14 1 0.06850 0.06054 -0.00450 -0.00092 0.06877 A15 A16 A17 A18 D1 1 0.06714 0.05428 0.05115 -0.01687 -0.20609 D2 D3 D4 D5 D6 1 -0.18971 0.11317 0.12955 -0.01291 -0.00414 D7 D8 D9 D10 D11 1 -0.00156 0.00721 0.19523 -0.11903 0.20914 D12 D13 D14 D15 D16 1 -0.10513 0.27891 0.00838 -0.01511 -0.28564 RFO step: Lambda0=1.650748306D-04 Lambda=-3.38980912D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.306 Iteration 1 RMS(Cart)= 0.03130205 RMS(Int)= 0.00051765 Iteration 2 RMS(Cart)= 0.00045272 RMS(Int)= 0.00019446 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07868 0.00006 0.00000 0.00246 0.00256 2.08124 R2 2.08005 -0.00064 0.00000 0.00008 0.00008 2.08013 R3 2.61318 -0.00030 0.00000 0.00939 0.00944 2.62263 R4 4.13552 -0.00196 0.00000 -0.10913 -0.10932 4.02620 R5 4.61248 -0.00084 0.00000 -0.07176 -0.07165 4.54083 R6 4.58705 -0.00027 0.00000 -0.04740 -0.04715 4.53991 R7 4.50107 -0.00097 0.00000 -0.02514 -0.02538 4.47569 R8 5.10031 -0.00225 0.00000 -0.14186 -0.14186 4.95844 R9 2.08399 -0.00065 0.00000 -0.00005 -0.00005 2.08394 R10 2.63604 -0.00010 0.00000 0.00743 0.00750 2.64354 R11 5.18328 -0.00136 0.00000 -0.05169 -0.05166 5.13162 R12 2.08258 -0.00082 0.00000 0.00143 0.00143 2.08400 R13 2.62652 -0.00035 0.00000 0.00461 0.00471 2.63123 R14 5.02702 -0.00034 0.00000 0.04895 0.04879 5.07581 R15 2.08295 0.00010 0.00000 0.00059 0.00054 2.08349 R16 2.07927 -0.00099 0.00000 0.00005 0.00011 2.07937 R17 4.44376 0.00059 0.00000 0.04708 0.04714 4.49091 R18 3.82174 -0.00058 0.00000 0.10769 0.10758 3.92932 R19 4.38754 0.00107 0.00000 0.06446 0.06467 4.45220 R20 4.38190 0.00031 0.00000 0.04306 0.04317 4.42507 R21 4.65894 0.00187 0.00000 0.11120 0.11110 4.77004 R22 2.08202 -0.00027 0.00000 -0.00089 -0.00092 2.08111 R23 2.08283 -0.00023 0.00000 -0.00094 -0.00104 2.08178 R24 2.62327 -0.00020 0.00000 0.00182 0.00174 2.62502 R25 2.07609 0.00008 0.00000 0.00313 0.00308 2.07917 R26 2.07538 -0.00014 0.00000 0.00298 0.00286 2.07824 A1 2.00533 -0.00050 0.00000 -0.00353 -0.00371 2.00163 A2 2.12064 0.00012 0.00000 -0.00501 -0.00524 2.11540 A3 2.09087 0.00014 0.00000 -0.00295 -0.00311 2.08775 A4 2.09168 -0.00079 0.00000 -0.00160 -0.00165 2.09003 A5 2.11203 0.00082 0.00000 0.00062 0.00076 2.11279 A6 2.06578 -0.00007 0.00000 0.00049 0.00039 2.06617 A7 2.07062 -0.00005 0.00000 -0.00426 -0.00428 2.06634 A8 2.10359 0.00101 0.00000 0.00612 0.00618 2.10977 A9 2.09295 -0.00098 0.00000 -0.00075 -0.00082 2.09214 A10 2.10722 -0.00053 0.00000 0.00986 0.00954 2.11675 A11 2.08970 -0.00045 0.00000 0.00827 0.00785 2.09755 A12 2.00190 -0.00004 0.00000 0.00090 0.00051 2.00240 A13 2.00621 0.00030 0.00000 0.00534 0.00496 2.01117 A14 2.08342 -0.00061 0.00000 0.00755 0.00725 2.09067 A15 2.08559 -0.00074 0.00000 0.00710 0.00691 2.09250 A16 2.10089 -0.00051 0.00000 -0.00581 -0.00623 2.09466 A17 2.10121 -0.00017 0.00000 -0.00614 -0.00645 2.09476 A18 2.02290 -0.00002 0.00000 -0.00581 -0.00634 2.01655 D1 -2.76396 0.00148 0.00000 0.03496 0.03513 -2.72883 D2 0.55763 0.00179 0.00000 0.03814 0.03827 0.59590 D3 -0.02514 0.00066 0.00000 0.00084 0.00089 -0.02425 D4 -2.98674 0.00097 0.00000 0.00402 0.00403 -2.98271 D5 2.97069 -0.00026 0.00000 -0.01194 -0.01181 2.95888 D6 0.02058 -0.00004 0.00000 -0.01840 -0.01821 0.00237 D7 0.00649 0.00011 0.00000 -0.00859 -0.00851 -0.00202 D8 -2.94362 0.00033 0.00000 -0.01505 -0.01491 -2.95852 D9 -0.61711 -0.00227 0.00000 0.01864 0.01876 -0.59834 D10 2.97687 0.00033 0.00000 -0.02980 -0.02981 2.94705 D11 2.71842 -0.00216 0.00000 0.01246 0.01263 2.73105 D12 0.02920 0.00045 0.00000 -0.03597 -0.03594 -0.00674 D13 2.72089 -0.00232 0.00000 -0.01802 -0.01768 2.70321 D14 -0.04625 -0.00013 0.00000 0.03816 0.03806 -0.00820 D15 0.08582 -0.00012 0.00000 -0.06312 -0.06312 0.02270 D16 -2.68132 0.00207 0.00000 -0.00693 -0.00738 -2.68871 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000940 0.000300 NO Maximum Displacement 0.093831 0.001800 NO RMS Displacement 0.031347 0.001200 NO Predicted change in Energy=-9.864381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011136 -0.016904 -0.002694 2 1 0 -0.000721 0.024530 1.097808 3 1 0 1.016075 -0.049396 -0.450700 4 6 0 -1.073812 -0.507751 -0.715464 5 1 0 -0.925267 -0.905228 -1.733332 6 6 0 -2.382804 -0.313192 -0.262017 7 1 0 -3.215426 -0.562985 -0.940638 8 6 0 -2.634500 0.382058 0.917823 9 1 0 -1.946077 0.320122 1.776786 10 1 0 -3.660557 0.688154 1.171394 11 1 0 -2.602801 2.413309 -0.315344 12 6 0 -1.802208 2.220205 0.415797 13 1 0 -1.997449 2.590611 1.434754 14 6 0 -0.494299 2.052769 -0.021169 15 1 0 0.344560 2.269488 0.656987 16 1 0 -0.261860 2.105451 -1.094791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101345 0.000000 3 H 1.100758 1.853973 0.000000 4 C 1.387834 2.173201 2.155880 0.000000 5 H 2.158953 3.120030 2.479194 1.102773 0.000000 6 C 2.426105 2.763603 3.414318 1.398903 2.153993 7 H 3.404210 3.851593 4.290620 2.154128 2.447513 8 C 2.829471 2.664021 3.922461 2.427990 3.406934 9 H 2.666612 2.081537 3.724592 2.767225 3.855446 10 H 3.918790 3.720243 5.004604 3.417846 4.296290 11 H 3.582785 3.804481 4.379440 3.321219 3.979635 12 C 2.909984 2.920870 3.720836 3.041719 3.893085 13 H 3.591630 3.268827 4.427856 3.882833 4.838102 14 C 2.130576 2.368434 2.623895 2.715538 3.444849 15 H 2.402903 2.313737 2.656149 3.407119 4.171919 16 H 2.402414 3.034125 2.586762 2.762604 3.148338 6 7 8 9 10 6 C 0.000000 7 H 1.102807 0.000000 8 C 1.392389 2.164361 0.000000 9 H 2.179114 3.126583 1.102533 0.000000 10 H 2.165644 2.494829 1.100357 1.855097 0.000000 11 H 2.735882 3.102358 2.376485 3.031455 2.511055 12 C 2.686005 3.403417 2.079308 2.341645 2.524196 13 H 3.385204 4.131722 2.356004 2.296681 2.540596 14 C 3.036813 3.884859 2.872880 2.888315 3.648228 15 H 3.866952 4.821702 3.536272 3.209516 4.336611 16 H 3.322913 3.983449 3.556700 3.777557 4.323825 11 12 13 14 15 11 H 0.000000 12 C 1.101274 0.000000 13 H 1.860303 1.101632 0.000000 14 C 2.159238 1.389100 2.160659 0.000000 15 H 3.106935 2.160836 2.488584 1.100248 0.000000 16 H 2.486426 2.160489 3.105841 1.099758 1.861016 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.622066 -1.341055 0.509507 2 1 0 -0.260917 -1.030718 1.502595 3 1 0 -0.728258 -2.428785 0.378221 4 6 0 -1.359790 -0.478501 -0.289146 5 1 0 -2.028979 -0.887973 -1.064147 6 6 0 -1.114252 0.898668 -0.282562 7 1 0 -1.597818 1.521242 -1.053762 8 6 0 -0.119146 1.443320 0.524819 9 1 0 0.111635 1.017170 1.515130 10 1 0 0.190099 2.490820 0.391037 11 1 0 1.460421 1.020743 -1.199734 12 6 0 1.534818 0.455470 -0.257537 13 1 0 2.175884 0.910892 0.513968 14 6 0 1.319936 -0.916910 -0.257357 15 1 0 1.772143 -1.544698 0.524907 16 1 0 1.068790 -1.434642 -1.194559 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3648002 3.8792123 2.4640880 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9958648704 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.696D+00 DiagD=T ESCF= 9.869440 Diff= 0.553D+01 RMSDP= 0.243D+00. It= 2 PL= 0.505D-01 DiagD=T ESCF= 3.658631 Diff=-0.621D+01 RMSDP= 0.765D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.129767 Diff=-0.529D+00 RMSDP= 0.411D-02. It= 4 PL= 0.163D-02 DiagD=F ESCF= 3.024106 Diff=-0.106D+00 RMSDP= 0.757D-03. It= 5 PL= 0.742D-03 DiagD=F ESCF= 3.046514 Diff= 0.224D-01 RMSDP= 0.381D-03. It= 6 PL= 0.352D-03 DiagD=F ESCF= 3.045574 Diff=-0.940D-03 RMSDP= 0.364D-03. It= 7 PL= 0.826D-04 DiagD=F ESCF= 3.044985 Diff=-0.589D-03 RMSDP= 0.358D-04. It= 8 PL= 0.438D-04 DiagD=F ESCF= 3.045234 Diff= 0.249D-03 RMSDP= 0.254D-04. It= 9 PL= 0.251D-04 DiagD=F ESCF= 3.045230 Diff=-0.334D-05 RMSDP= 0.425D-04. It= 10 PL= 0.553D-05 DiagD=F ESCF= 3.045224 Diff=-0.615D-05 RMSDP= 0.788D-05. It= 11 PL= 0.399D-05 DiagD=F ESCF= 3.045227 Diff= 0.267D-05 RMSDP= 0.600D-05. 3-point extrapolation. It= 12 PL= 0.292D-05 DiagD=F ESCF= 3.045227 Diff=-0.178D-06 RMSDP= 0.180D-04. It= 13 PL= 0.130D-04 DiagD=F ESCF= 3.045227 Diff=-0.575D-07 RMSDP= 0.672D-05. It= 14 PL= 0.328D-05 DiagD=F ESCF= 3.045227 Diff= 0.119D-06 RMSDP= 0.511D-05. It= 15 PL= 0.245D-05 DiagD=F ESCF= 3.045227 Diff=-0.129D-06 RMSDP= 0.160D-04. It= 16 PL= 0.210D-06 DiagD=F ESCF= 3.045226 Diff=-0.723D-06 RMSDP= 0.773D-07. It= 17 PL= 0.104D-06 DiagD=F ESCF= 3.045226 Diff= 0.547D-06 RMSDP= 0.688D-07. Energy= 0.111912198154 NIter= 18. Dipole moment= 0.220496 -0.025120 0.047402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003644736 0.001696229 -0.001563850 2 1 0.000176844 -0.000786306 -0.000632694 3 1 -0.001602887 0.001877919 0.000377322 4 6 -0.003361938 0.002512061 0.003754260 5 1 0.000208275 -0.000113510 0.001202492 6 6 0.004008158 0.002060570 0.003272888 7 1 0.000565664 -0.000038718 0.001593867 8 6 0.003361134 0.001645819 -0.006783759 9 1 -0.001316229 -0.002415096 -0.000471986 10 1 0.000467864 -0.002000143 -0.000377942 11 1 0.001144776 0.001323808 0.000163752 12 6 -0.000279031 -0.003151525 0.000133226 13 1 0.000846203 0.001400844 -0.000905216 14 6 0.000074005 -0.005441143 0.000153579 15 1 -0.000499638 0.000541330 -0.000435031 16 1 -0.000148463 0.000887860 0.000519091 ------------------------------------------------------------------- Cartesian Forces: Max 0.006783759 RMS 0.002107662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007641394 RMS 0.001743280 Search for a saddle point. Step number 9 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 Eigenvalues --- -0.08922 0.00216 0.00897 0.02174 0.02197 Eigenvalues --- 0.02230 0.02265 0.02336 0.02357 0.02385 Eigenvalues --- 0.02456 0.02529 0.02569 0.02695 0.02892 Eigenvalues --- 0.08997 0.12276 0.14889 0.14931 0.15068 Eigenvalues --- 0.15766 0.15792 0.15890 0.15997 0.16017 Eigenvalues --- 0.16461 0.16784 0.21807 0.31115 0.31652 Eigenvalues --- 0.32313 0.32490 0.33351 0.33416 0.33507 Eigenvalues --- 0.33645 0.33676 0.34528 0.45299 0.46027 Eigenvalues --- 0.46230 0.607241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00675 -0.02560 -0.11733 0.40913 0.09247 R6 R7 R8 R9 R10 1 0.09242 0.11808 0.18105 0.00695 0.15554 R11 R12 R13 R14 R15 1 0.15168 0.00776 -0.10853 0.16308 -0.00992 R16 R17 R18 R19 R20 1 -0.02016 0.09842 0.40916 0.10099 0.11539 R21 R22 R23 R24 R25 1 0.22830 -0.01073 -0.01011 -0.15813 -0.00973 R26 A1 A2 A3 A4 1 -0.00850 -0.00581 0.05821 0.07123 0.00059 A5 A6 A7 A8 A9 1 0.04296 -0.04330 -0.04607 0.05030 -0.00500 A10 A11 A12 A13 A14 1 0.05919 0.05349 -0.01128 -0.00652 0.06110 A15 A16 A17 A18 D1 1 0.05943 0.05968 0.05505 -0.00881 -0.18747 D2 D3 D4 D5 D6 1 -0.18444 0.13804 0.14108 -0.00065 0.00487 D7 D8 D9 D10 D11 1 -0.00199 0.00353 0.17687 -0.11511 0.18666 D12 D13 D14 D15 D16 1 -0.10532 0.27383 -0.00416 -0.00311 -0.28110 RFO step: Lambda0=1.630630658D-04 Lambda=-7.98321178D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02467692 RMS(Int)= 0.00027596 Iteration 2 RMS(Cart)= 0.00030516 RMS(Int)= 0.00006046 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08124 -0.00033 0.00000 -0.00040 -0.00035 2.08089 R2 2.08013 -0.00010 0.00000 -0.00333 -0.00327 2.07686 R3 2.62263 -0.00389 0.00000 -0.00678 -0.00672 2.61590 R4 4.02620 -0.00153 0.00000 -0.02453 -0.02439 4.00181 R5 4.54083 -0.00005 0.00000 -0.02180 -0.02178 4.51905 R6 4.53991 0.00052 0.00000 0.00381 0.00388 4.54379 R7 4.47569 -0.00077 0.00000 0.00537 0.00525 4.48094 R8 4.95844 -0.00256 0.00000 -0.09642 -0.09653 4.86192 R9 2.08394 -0.00104 0.00000 -0.00208 -0.00208 2.08186 R10 2.64354 -0.00700 0.00000 -0.00350 -0.00346 2.64008 R11 5.13162 -0.00068 0.00000 -0.00357 -0.00359 5.12803 R12 2.08400 -0.00140 0.00000 -0.00216 -0.00216 2.08184 R13 2.63123 -0.00764 0.00000 -0.01598 -0.01595 2.61528 R14 5.07581 -0.00074 0.00000 0.05020 0.05014 5.12596 R15 2.08349 -0.00103 0.00000 -0.00374 -0.00376 2.07972 R16 2.07937 -0.00076 0.00000 -0.00344 -0.00344 2.07593 R17 4.49091 0.00094 0.00000 0.04963 0.04967 4.54058 R18 3.92932 -0.00116 0.00000 0.06850 0.06836 3.99768 R19 4.45220 0.00135 0.00000 0.06431 0.06441 4.51661 R20 4.42507 -0.00005 0.00000 0.05381 0.05386 4.47892 R21 4.77004 -0.00054 0.00000 0.09388 0.09388 4.86392 R22 2.08111 -0.00117 0.00000 -0.00340 -0.00342 2.07769 R23 2.08178 -0.00115 0.00000 -0.00302 -0.00307 2.07872 R24 2.62502 -0.00249 0.00000 -0.00992 -0.00996 2.61506 R25 2.07917 -0.00052 0.00000 -0.00013 -0.00014 2.07903 R26 2.07824 -0.00074 0.00000 -0.00026 -0.00030 2.07795 A1 2.00163 0.00011 0.00000 0.00187 0.00182 2.00345 A2 2.11540 -0.00043 0.00000 -0.00027 -0.00036 2.11504 A3 2.08775 -0.00023 0.00000 0.00579 0.00569 2.09345 A4 2.09003 -0.00026 0.00000 -0.00384 -0.00388 2.08616 A5 2.11279 0.00005 0.00000 0.00281 0.00289 2.11568 A6 2.06617 0.00023 0.00000 0.00128 0.00124 2.06741 A7 2.06634 0.00079 0.00000 0.00149 0.00147 2.06781 A8 2.10977 -0.00015 0.00000 0.00624 0.00626 2.11603 A9 2.09214 -0.00061 0.00000 -0.00645 -0.00648 2.08566 A10 2.11675 -0.00110 0.00000 -0.00202 -0.00207 2.11468 A11 2.09755 -0.00142 0.00000 -0.00529 -0.00536 2.09219 A12 2.00240 0.00099 0.00000 0.00040 0.00033 2.00273 A13 2.01117 0.00020 0.00000 0.00135 0.00132 2.01250 A14 2.09067 -0.00034 0.00000 0.00168 0.00169 2.09236 A15 2.09250 -0.00039 0.00000 -0.00004 0.00001 2.09251 A16 2.09466 -0.00035 0.00000 -0.00240 -0.00247 2.09220 A17 2.09476 -0.00003 0.00000 -0.00237 -0.00239 2.09237 A18 2.01655 -0.00001 0.00000 -0.00309 -0.00318 2.01338 D1 -2.72883 0.00138 0.00000 0.02027 0.02036 -2.70846 D2 0.59590 0.00124 0.00000 0.01854 0.01862 0.61452 D3 -0.02425 -0.00006 0.00000 0.04029 0.04024 0.01598 D4 -2.98271 -0.00020 0.00000 0.03856 0.03849 -2.94422 D5 2.95888 0.00029 0.00000 0.00400 0.00406 2.96294 D6 0.00237 0.00018 0.00000 -0.00314 -0.00309 -0.00072 D7 -0.00202 0.00020 0.00000 0.00283 0.00285 0.00084 D8 -2.95852 0.00009 0.00000 -0.00431 -0.00430 -2.96282 D9 -0.59834 -0.00221 0.00000 -0.01633 -0.01630 -0.61465 D10 2.94705 0.00199 0.00000 0.00369 0.00366 2.95071 D11 2.73105 -0.00246 0.00000 -0.02444 -0.02438 2.70667 D12 -0.00674 0.00174 0.00000 -0.00442 -0.00441 -0.01115 D13 2.70321 -0.00123 0.00000 -0.01471 -0.01462 2.68859 D14 -0.00820 -0.00019 0.00000 0.00682 0.00681 -0.00138 D15 0.02270 0.00000 0.00000 -0.02239 -0.02242 0.00028 D16 -2.68871 0.00104 0.00000 -0.00086 -0.00098 -2.68969 Item Value Threshold Converged? Maximum Force 0.007641 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.085303 0.001800 NO RMS Displacement 0.024801 0.001200 NO Predicted change in Energy=-3.332456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003444 -0.010281 0.000220 2 1 0 -0.001132 0.021862 1.100902 3 1 0 1.002924 -0.004256 -0.456800 4 6 0 -1.076622 -0.510192 -0.706723 5 1 0 -0.922430 -0.913562 -1.720232 6 6 0 -2.385972 -0.322078 -0.257258 7 1 0 -3.215936 -0.584721 -0.932419 8 6 0 -2.651167 0.370092 0.911450 9 1 0 -1.976389 0.303613 1.778311 10 1 0 -3.682478 0.661569 1.152743 11 1 0 -2.585782 2.441993 -0.303561 12 6 0 -1.782512 2.234819 0.418004 13 1 0 -1.963997 2.597268 1.440605 14 6 0 -0.485697 2.049927 -0.028172 15 1 0 0.360193 2.265757 0.641360 16 1 0 -0.262456 2.109430 -1.103228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101162 0.000000 3 H 1.099028 1.853442 0.000000 4 C 1.384277 2.169624 2.154749 0.000000 5 H 2.152467 3.111689 2.475901 1.101673 0.000000 6 C 2.423390 2.765927 3.409610 1.397069 2.152232 7 H 3.400618 3.851922 4.285082 2.152477 2.447234 8 C 2.832310 2.679522 3.919773 2.423340 3.400301 9 H 2.679530 2.107109 3.737220 2.765367 3.851254 10 H 3.919912 3.736872 4.998693 3.408976 4.284027 11 H 3.579109 3.809195 4.345852 3.339986 4.004179 12 C 2.899079 2.921788 3.679320 3.049324 3.901807 13 H 3.569993 3.255910 4.378435 3.880047 4.837529 14 C 2.117669 2.371214 2.572816 2.713638 3.440359 15 H 2.391376 2.318793 2.602310 3.404065 4.162969 16 H 2.404469 3.047034 2.546904 2.771733 3.155113 6 7 8 9 10 6 C 0.000000 7 H 1.101664 0.000000 8 C 1.383946 2.151856 0.000000 9 H 2.168592 3.110253 1.100542 0.000000 10 H 2.153275 2.473621 1.098537 1.852081 0.000000 11 H 2.771671 3.154926 2.402770 3.046018 2.548229 12 C 2.712539 3.439209 2.115481 2.370144 2.573874 13 H 3.403437 4.162169 2.390088 2.318416 2.604414 14 C 3.047939 3.900415 2.897239 2.921499 3.679878 15 H 3.878895 4.836394 3.568583 3.256115 4.379283 16 H 3.337246 4.001333 3.576333 3.808124 4.345371 11 12 13 14 15 11 H 0.000000 12 C 1.099464 0.000000 13 H 1.858183 1.100009 0.000000 14 C 2.154046 1.383830 2.154590 0.000000 15 H 3.098824 2.154537 2.480031 1.100175 0.000000 16 H 2.479498 2.154168 3.099083 1.099602 1.858956 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388336 -1.414896 0.510944 2 1 0 -0.095189 -1.053462 1.508936 3 1 0 -0.279462 -2.498458 0.362953 4 6 0 -1.261036 -0.693013 -0.284983 5 1 0 -1.853126 -1.214996 -1.053519 6 6 0 -1.253742 0.704037 -0.285306 7 1 0 -1.840857 1.232208 -1.053418 8 6 0 -0.374514 1.417381 0.510563 9 1 0 -0.086266 1.053627 1.508455 10 1 0 -0.260019 2.500197 0.365017 11 1 0 1.311019 1.234992 -1.192086 12 6 0 1.458520 0.685843 -0.251077 13 1 0 2.008217 1.231045 0.530337 14 6 0 1.452399 -0.697973 -0.252102 15 1 0 1.997209 -1.248960 0.528911 16 1 0 1.298729 -1.244475 -1.193826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3730085 3.8568801 2.4507046 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 124.9476202732 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.695D+00 DiagD=T ESCF= 9.429182 Diff= 0.509D+01 RMSDP= 0.243D+00. It= 2 PL= 0.504D-01 DiagD=T ESCF= 3.566721 Diff=-0.586D+01 RMSDP= 0.701D-02. It= 3 PL= 0.138D-01 DiagD=F ESCF= 3.104231 Diff=-0.462D+00 RMSDP= 0.361D-02. It= 4 PL= 0.151D-02 DiagD=F ESCF= 3.020580 Diff=-0.837D-01 RMSDP= 0.663D-03. It= 5 PL= 0.622D-03 DiagD=F ESCF= 3.038844 Diff= 0.183D-01 RMSDP= 0.364D-03. It= 6 PL= 0.276D-03 DiagD=F ESCF= 3.038042 Diff=-0.802D-03 RMSDP= 0.395D-03. It= 7 PL= 0.958D-04 DiagD=F ESCF= 3.037402 Diff=-0.640D-03 RMSDP= 0.873D-04. It= 8 PL= 0.565D-04 DiagD=F ESCF= 3.037614 Diff= 0.212D-03 RMSDP= 0.658D-04. 3-point extrapolation. It= 9 PL= 0.360D-04 DiagD=F ESCF= 3.037593 Diff=-0.215D-04 RMSDP= 0.142D-03. It= 10 PL= 0.126D-03 DiagD=F ESCF= 3.037578 Diff=-0.148D-04 RMSDP= 0.797D-04. It= 11 PL= 0.429D-04 DiagD=F ESCF= 3.037606 Diff= 0.281D-04 RMSDP= 0.600D-04. It= 12 PL= 0.284D-04 DiagD=F ESCF= 3.037588 Diff=-0.179D-04 RMSDP= 0.143D-03. It= 13 PL= 0.526D-05 DiagD=F ESCF= 3.037526 Diff=-0.622D-04 RMSDP= 0.109D-04. 4-point extrapolation. It= 14 PL= 0.340D-05 DiagD=F ESCF= 3.037565 Diff= 0.390D-04 RMSDP= 0.820D-05. It= 15 PL= 0.376D-05 DiagD=F ESCF= 3.037566 Diff= 0.125D-05 RMSDP= 0.413D-04. It= 16 PL= 0.307D-05 DiagD=F ESCF= 3.037559 Diff=-0.652D-05 RMSDP= 0.519D-05. It= 17 PL= 0.167D-05 DiagD=F ESCF= 3.037564 Diff= 0.467D-05 RMSDP= 0.391D-05. 3-point extrapolation. It= 18 PL= 0.116D-05 DiagD=F ESCF= 3.037564 Diff=-0.758D-07 RMSDP= 0.903D-05. It= 19 PL= 0.432D-05 DiagD=F ESCF= 3.037564 Diff=-0.436D-07 RMSDP= 0.462D-05. It= 20 PL= 0.140D-05 DiagD=F ESCF= 3.037564 Diff= 0.844D-07 RMSDP= 0.349D-05. It= 21 PL= 0.961D-06 DiagD=F ESCF= 3.037564 Diff=-0.605D-07 RMSDP= 0.940D-05. It= 22 PL= 0.438D-06 DiagD=F ESCF= 3.037564 Diff=-0.258D-06 RMSDP= 0.388D-06. It= 23 PL= 0.273D-06 DiagD=F ESCF= 3.037564 Diff= 0.178D-06 RMSDP= 0.289D-06. 3-point extrapolation. It= 24 PL= 0.171D-06 DiagD=F ESCF= 3.037564 Diff=-0.433D-09 RMSDP= 0.587D-06. It= 25 PL= 0.595D-06 DiagD=F ESCF= 3.037564 Diff=-0.326D-09 RMSDP= 0.358D-06. It= 26 PL= 0.210D-06 DiagD=F ESCF= 3.037564 Diff= 0.626D-09 RMSDP= 0.267D-06. It= 27 PL= 0.143D-06 DiagD=F ESCF= 3.037564 Diff=-0.365D-09 RMSDP= 0.529D-06. It= 28 PL= 0.357D-07 DiagD=F ESCF= 3.037564 Diff=-0.897D-09 RMSDP= 0.738D-07. Energy= 0.111630605805 NIter= 29. Dipole moment= 0.217306 -0.000997 0.047932 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001608780 0.001263202 -0.000316399 2 1 -0.000104099 -0.000050977 -0.000346128 3 1 -0.000143667 -0.000190826 0.000103022 4 6 -0.000154213 0.000959402 0.001099589 5 1 -0.000064335 -0.000088262 -0.000033818 6 6 0.001156425 0.000338936 0.000348513 7 1 0.000037547 -0.000106885 -0.000132626 8 6 0.001203121 0.000619981 -0.001174084 9 1 0.000191805 -0.000008995 0.000039527 10 1 -0.000202519 0.000141919 0.000059271 11 1 -0.000197792 0.000029920 -0.000038427 12 6 -0.001165957 -0.001345785 0.000468628 13 1 -0.000094352 0.000110430 0.000151128 14 6 0.000886683 -0.001669004 -0.000144788 15 1 0.000114521 0.000022179 -0.000086804 16 1 0.000145610 -0.000025235 0.000003395 ------------------------------------------------------------------- Cartesian Forces: Max 0.001669004 RMS 0.000623835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001686345 RMS 0.000413122 Search for a saddle point. Step number 10 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 Eigenvalues --- -0.08069 0.00464 0.01291 0.01847 0.02175 Eigenvalues --- 0.02208 0.02272 0.02309 0.02352 0.02389 Eigenvalues --- 0.02469 0.02550 0.02669 0.02727 0.03099 Eigenvalues --- 0.08999 0.12439 0.14163 0.14886 0.15047 Eigenvalues --- 0.15272 0.15790 0.15905 0.15993 0.16022 Eigenvalues --- 0.16483 0.16908 0.21824 0.31155 0.31641 Eigenvalues --- 0.32505 0.32547 0.33367 0.33464 0.33519 Eigenvalues --- 0.33665 0.33720 0.34578 0.44451 0.45622 Eigenvalues --- 0.46202 0.627351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00801 -0.02307 -0.08997 0.41949 0.11176 R6 R7 R8 R9 R10 1 0.10228 0.12655 0.22834 0.00955 0.13049 R11 R12 R13 R14 R15 1 0.17247 0.01102 -0.10190 0.16278 -0.01458 R16 R17 R18 R19 R20 1 -0.02182 0.10261 0.40110 0.09702 0.12036 R21 R22 R23 R24 R25 1 0.19312 -0.01373 -0.01147 -0.14695 -0.01384 R26 A1 A2 A3 A4 1 -0.01250 0.00420 0.04632 0.05934 -0.01433 A5 A6 A7 A8 A9 1 0.04480 -0.03118 -0.02671 0.04280 -0.01712 A10 A11 A12 A13 A14 1 0.05402 0.05105 0.00612 0.00017 0.05815 A15 A16 A17 A18 D1 1 0.05349 0.05535 0.05225 0.00302 -0.19670 D2 D3 D4 D5 D6 1 -0.18876 0.11092 0.11886 -0.00892 -0.00030 D7 D8 D9 D10 D11 1 -0.00265 0.00596 0.18747 -0.11870 0.19705 D12 D13 D14 D15 D16 1 -0.10913 0.27843 0.00102 -0.00029 -0.27770 RFO step: Lambda0=2.628914315D-05 Lambda=-2.91167570D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00515508 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00002004 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08089 -0.00025 0.00000 -0.00109 -0.00109 2.07980 R2 2.07686 0.00018 0.00000 -0.00064 -0.00064 2.07622 R3 2.61590 -0.00138 0.00000 -0.00516 -0.00516 2.61075 R4 4.00181 -0.00064 0.00000 -0.00264 -0.00264 3.99917 R5 4.51905 0.00004 0.00000 -0.00620 -0.00619 4.51285 R6 4.54379 -0.00006 0.00000 -0.00700 -0.00700 4.53678 R7 4.48094 -0.00021 0.00000 -0.00663 -0.00662 4.47432 R8 4.86192 -0.00060 0.00000 -0.00227 -0.00227 4.85965 R9 2.08186 0.00005 0.00000 0.00013 0.00013 2.08199 R10 2.64008 -0.00169 0.00000 -0.00012 -0.00012 2.63996 R11 5.12803 -0.00031 0.00000 -0.00749 -0.00750 5.12054 R12 2.08184 0.00008 0.00000 0.00035 0.00035 2.08219 R13 2.61528 -0.00080 0.00000 -0.00457 -0.00457 2.61071 R14 5.12596 -0.00020 0.00000 -0.00097 -0.00098 5.12498 R15 2.07972 0.00021 0.00000 -0.00006 -0.00006 2.07967 R16 2.07593 0.00061 0.00000 0.00056 0.00055 2.07649 R17 4.54058 -0.00002 0.00000 0.00103 0.00103 4.54161 R18 3.99768 -0.00068 0.00000 0.01422 0.01422 4.01190 R19 4.51661 0.00001 0.00000 0.00330 0.00330 4.51991 R20 4.47892 -0.00014 0.00000 -0.00127 -0.00128 4.47765 R21 4.86392 -0.00063 0.00000 0.00875 0.00875 4.87267 R22 2.07769 0.00019 0.00000 -0.00011 -0.00011 2.07757 R23 2.07872 0.00019 0.00000 -0.00003 -0.00003 2.07868 R24 2.61506 0.00070 0.00000 -0.00206 -0.00206 2.61301 R25 2.07903 0.00002 0.00000 -0.00018 -0.00018 2.07885 R26 2.07795 0.00006 0.00000 -0.00014 -0.00014 2.07781 A1 2.00345 0.00015 0.00000 -0.00002 -0.00003 2.00342 A2 2.11504 -0.00017 0.00000 0.00055 0.00055 2.11559 A3 2.09345 -0.00027 0.00000 0.00054 0.00054 2.09398 A4 2.08616 0.00023 0.00000 0.00102 0.00102 2.08718 A5 2.11568 -0.00030 0.00000 -0.00059 -0.00059 2.11509 A6 2.06741 0.00011 0.00000 -0.00061 -0.00061 2.06680 A7 2.06781 0.00003 0.00000 -0.00135 -0.00134 2.06646 A8 2.11603 -0.00032 0.00000 -0.00031 -0.00031 2.11572 A9 2.08566 0.00031 0.00000 0.00154 0.00155 2.08721 A10 2.11468 -0.00015 0.00000 0.00254 0.00249 2.11717 A11 2.09219 -0.00013 0.00000 0.00251 0.00247 2.09466 A12 2.00273 0.00011 0.00000 0.00115 0.00110 2.00383 A13 2.01250 -0.00012 0.00000 0.00038 0.00035 2.01285 A14 2.09236 0.00009 0.00000 0.00271 0.00269 2.09505 A15 2.09251 0.00004 0.00000 0.00224 0.00221 2.09472 A16 2.09220 0.00012 0.00000 0.00176 0.00175 2.09395 A17 2.09237 0.00008 0.00000 0.00162 0.00161 2.09399 A18 2.01338 -0.00019 0.00000 -0.00100 -0.00100 2.01237 D1 -2.70846 0.00031 0.00000 -0.00982 -0.00982 -2.71828 D2 0.61452 0.00006 0.00000 -0.00863 -0.00863 0.60589 D3 0.01598 -0.00048 0.00000 -0.00685 -0.00685 0.00913 D4 -2.94422 -0.00073 0.00000 -0.00566 -0.00566 -2.94988 D5 2.96294 0.00023 0.00000 -0.00213 -0.00213 2.96080 D6 -0.00072 0.00002 0.00000 -0.00159 -0.00160 -0.00232 D7 0.00084 -0.00003 0.00000 -0.00112 -0.00112 -0.00028 D8 -2.96282 -0.00024 0.00000 -0.00058 -0.00058 -2.96340 D9 -0.61465 0.00003 0.00000 0.01427 0.01427 -0.60038 D10 2.95071 0.00048 0.00000 -0.00300 -0.00301 2.94771 D11 2.70667 -0.00015 0.00000 0.01510 0.01510 2.72177 D12 -0.01115 0.00030 0.00000 -0.00216 -0.00217 -0.01333 D13 2.68859 0.00001 0.00000 0.00921 0.00922 2.69780 D14 -0.00138 0.00001 0.00000 0.00350 0.00351 0.00213 D15 0.00028 0.00002 0.00000 -0.00420 -0.00420 -0.00392 D16 -2.68969 0.00002 0.00000 -0.00990 -0.00991 -2.69960 Item Value Threshold Converged? Maximum Force 0.001686 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.015371 0.001800 NO RMS Displacement 0.005152 0.001200 NO Predicted change in Energy=-1.439156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000467 -0.009576 0.002352 2 1 0 -0.008004 0.026210 1.102320 3 1 0 1.001275 -0.005894 -0.450950 4 6 0 -1.076398 -0.506636 -0.706146 5 1 0 -0.922156 -0.905428 -1.721532 6 6 0 -2.386000 -0.320617 -0.256739 7 1 0 -3.214653 -0.579646 -0.935201 8 6 0 -2.651088 0.364479 0.913301 9 1 0 -1.971508 0.305610 1.776917 10 1 0 -3.681452 0.658756 1.156569 11 1 0 -2.587371 2.435973 -0.303574 12 6 0 -1.780686 2.235933 0.416101 13 1 0 -1.963885 2.594129 1.439877 14 6 0 -0.485260 2.049940 -0.030280 15 1 0 0.362266 2.263866 0.637633 16 1 0 -0.261557 2.104139 -1.105447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100583 0.000000 3 H 1.098688 1.852653 0.000000 4 C 1.381548 2.167011 2.152346 0.000000 5 H 2.150711 3.110910 2.474496 1.101741 0.000000 6 C 2.420558 2.760833 3.407404 1.397007 2.151851 7 H 3.397202 3.847227 4.282259 2.151728 2.445402 8 C 2.828513 2.671338 3.916391 2.420971 3.397678 9 H 2.671537 2.094874 3.727984 2.761625 3.847974 10 H 3.916045 3.727906 4.995379 3.407955 4.282972 11 H 3.573682 3.799557 4.343134 3.332274 3.993558 12 C 2.895860 2.914820 3.676530 3.045841 3.895472 13 H 3.564328 3.245555 4.373503 3.873990 4.829763 14 C 2.116271 2.367708 2.571616 2.709672 3.432989 15 H 2.388099 2.315198 2.597143 3.398702 4.154494 16 H 2.400763 3.042419 2.544671 2.763974 3.142204 6 7 8 9 10 6 C 0.000000 7 H 1.101849 0.000000 8 C 1.381529 2.150799 0.000000 9 H 2.167885 3.112021 1.100513 0.000000 10 H 2.152860 2.475286 1.098830 1.852958 0.000000 11 H 2.764332 3.144263 2.403317 3.040753 2.547063 12 C 2.712023 3.436533 2.123004 2.369468 2.578505 13 H 3.398887 4.156713 2.391833 2.313217 2.603069 14 C 3.046906 3.896561 2.902057 2.918490 3.682342 15 H 3.877167 4.832568 3.572669 3.252574 4.381476 16 H 3.333618 3.994053 3.579332 3.803506 4.347589 11 12 13 14 15 11 H 0.000000 12 C 1.099404 0.000000 13 H 1.858324 1.099993 0.000000 14 C 2.154665 1.382743 2.154956 0.000000 15 H 3.100944 2.154554 2.482670 1.100079 0.000000 16 H 2.482443 2.154119 3.101078 1.099529 1.858223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.357505 1.419014 0.513005 2 1 0 0.070889 1.046255 1.508085 3 1 0 0.225901 2.500475 0.370746 4 6 0 1.241934 0.720277 -0.285886 5 1 0 1.817863 1.255857 -1.057439 6 6 0 1.267196 -0.676501 -0.287231 7 1 0 1.862028 -1.189145 -1.060175 8 6 0 0.410849 -1.408996 0.511983 9 1 0 0.108109 -1.048287 1.506652 10 1 0 0.316565 -2.494080 0.366615 11 1 0 -1.278656 -1.262525 -1.190970 12 6 0 -1.444326 -0.714998 -0.252111 13 1 0 -1.977110 -1.274253 0.531062 14 6 0 -1.467012 0.667558 -0.251885 15 1 0 -2.021197 1.208026 0.529746 16 1 0 -1.321267 1.219552 -1.191579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768582 3.8597645 2.4550080 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0243503827 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.501762 Diff= 0.962D+02 RMSDP= 0.243D+00. It= 2 PL= 0.437D-01 DiagD=T ESCF= 19.849945 Diff=-0.807D+02 RMSDP= 0.454D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.987176 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.607D-02 DiagD=F ESCF= -0.973319 Diff=-0.696D+01 RMSDP= 0.721D-02. It= 5 PL= 0.501D-02 DiagD=F ESCF= 3.115325 Diff= 0.409D+01 RMSDP= 0.338D-02. It= 6 PL= 0.177D-02 DiagD=F ESCF= 3.050437 Diff=-0.649D-01 RMSDP= 0.177D-02. It= 7 PL= 0.497D-03 DiagD=F ESCF= 3.036672 Diff=-0.138D-01 RMSDP= 0.559D-03. It= 8 PL= 0.172D-03 DiagD=F ESCF= 3.039066 Diff= 0.239D-02 RMSDP= 0.377D-03. It= 9 PL= 0.114D-03 DiagD=F ESCF= 3.038403 Diff=-0.663D-03 RMSDP= 0.676D-03. It= 10 PL= 0.697D-04 DiagD=F ESCF= 3.036955 Diff=-0.145D-02 RMSDP= 0.131D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037656 Diff= 0.701D-03 RMSDP= 0.719D-04. It= 12 PL= 0.184D-04 DiagD=F ESCF= 3.037631 Diff=-0.249D-04 RMSDP= 0.117D-03. It= 13 PL= 0.156D-04 DiagD=F ESCF= 3.037585 Diff=-0.455D-04 RMSDP= 0.268D-04. 4-point extrapolation. It= 14 PL= 0.585D-05 DiagD=F ESCF= 3.037604 Diff= 0.187D-04 RMSDP= 0.162D-04. It= 15 PL= 0.637D-05 DiagD=F ESCF= 3.037604 Diff= 0.622D-06 RMSDP= 0.620D-04. It= 16 PL= 0.301D-05 DiagD=F ESCF= 3.037591 Diff=-0.131D-04 RMSDP= 0.349D-05. It= 17 PL= 0.571D-05 DiagD=F ESCF= 3.037601 Diff= 0.100D-04 RMSDP= 0.567D-05. It= 18 PL= 0.205D-05 DiagD=F ESCF= 3.037601 Diff=-0.141D-06 RMSDP= 0.691D-05. It= 19 PL= 0.931D-06 DiagD=F ESCF= 3.037601 Diff=-0.166D-06 RMSDP= 0.231D-05. It= 20 PL= 0.568D-06 DiagD=F ESCF= 3.037601 Diff= 0.366D-07 RMSDP= 0.148D-05. 3-point extrapolation. It= 21 PL= 0.389D-06 DiagD=F ESCF= 3.037601 Diff=-0.104D-07 RMSDP= 0.322D-05. It= 22 PL= 0.152D-05 DiagD=F ESCF= 3.037601 Diff=-0.826D-08 RMSDP= 0.161D-05. It= 23 PL= 0.586D-06 DiagD=F ESCF= 3.037601 Diff= 0.159D-07 RMSDP= 0.141D-05. It= 24 PL= 0.369D-06 DiagD=F ESCF= 3.037601 Diff=-0.910D-08 RMSDP= 0.315D-05. It= 25 PL= 0.274D-06 DiagD=F ESCF= 3.037601 Diff=-0.293D-07 RMSDP= 0.372D-06. It= 26 PL= 0.152D-06 DiagD=F ESCF= 3.037601 Diff= 0.184D-07 RMSDP= 0.153D-06. It= 27 PL= 0.498D-07 DiagD=F ESCF= 3.037601 Diff=-0.119D-09 RMSDP= 0.167D-06. It= 28 PL= 0.371D-07 DiagD=F ESCF= 3.037601 Diff=-0.111D-09 RMSDP= 0.626D-07. Energy= 0.111631971375 NIter= 29. Dipole moment= -0.215570 -0.003218 0.049066 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270534 -0.000274514 0.000126244 2 1 0.000070949 0.000013202 0.000157856 3 1 0.000198543 -0.000076395 0.000003883 4 6 0.000408850 -0.000033110 -0.000474657 5 1 -0.000064876 -0.000134233 -0.000077115 6 6 -0.000779073 0.000078855 0.000253525 7 1 -0.000008102 -0.000105812 -0.000036960 8 6 -0.000055173 0.000084603 -0.000148068 9 1 -0.000002094 -0.000078069 0.000095586 10 1 0.000001349 -0.000104022 0.000083310 11 1 -0.000075489 0.000036979 -0.000040368 12 6 0.000207250 0.000054257 -0.000030400 13 1 -0.000030061 0.000084174 0.000060299 14 6 -0.000322573 0.000377356 0.000071524 15 1 0.000116075 0.000056647 0.000053200 16 1 0.000063892 0.000020083 -0.000097859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000779073 RMS 0.000191979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000767463 RMS 0.000135537 Search for a saddle point. Step number 11 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 Eigenvalues --- -0.08492 0.00676 0.01449 0.02008 0.02173 Eigenvalues --- 0.02242 0.02302 0.02329 0.02356 0.02406 Eigenvalues --- 0.02496 0.02552 0.02627 0.02930 0.03096 Eigenvalues --- 0.08907 0.12482 0.13905 0.14909 0.15057 Eigenvalues --- 0.15270 0.15807 0.15919 0.15994 0.16042 Eigenvalues --- 0.16494 0.16967 0.21850 0.31191 0.31672 Eigenvalues --- 0.32555 0.32607 0.33404 0.33472 0.33534 Eigenvalues --- 0.33668 0.33800 0.34604 0.44083 0.45951 Eigenvalues --- 0.46513 0.644371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00451 -0.01943 -0.09209 0.40036 0.09453 R6 R7 R8 R9 R10 1 0.07944 0.11601 0.22621 0.01340 0.15204 R11 R12 R13 R14 R15 1 0.14892 0.01222 -0.11753 0.16035 -0.01099 R16 R17 R18 R19 R20 1 -0.02361 0.10768 0.41203 0.10388 0.12901 R21 R22 R23 R24 R25 1 0.17992 -0.00810 -0.00770 -0.14729 -0.00788 R26 A1 A2 A3 A4 1 -0.00671 -0.00824 0.05136 0.06290 0.00595 A5 A6 A7 A8 A9 1 0.03898 -0.04418 -0.03621 0.03185 0.00517 A10 A11 A12 A13 A14 1 0.05348 0.06165 -0.00310 -0.00899 0.06291 A15 A16 A17 A18 D1 1 0.06232 0.06010 0.05732 -0.01059 -0.19389 D2 D3 D4 D5 D6 1 -0.19402 0.10268 0.10255 0.00337 -0.00208 D7 D8 D9 D10 D11 1 -0.00174 -0.00720 0.20222 -0.11940 0.20081 D12 D13 D14 D15 D16 1 -0.12081 0.28742 0.01829 -0.01090 -0.28003 RFO step: Lambda0=6.927920164D-07 Lambda=-6.53505015D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225648 RMS(Int)= 0.00000361 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07980 0.00013 0.00000 0.00028 0.00028 2.08008 R2 2.07622 0.00004 0.00000 0.00025 0.00025 2.07647 R3 2.61075 0.00046 0.00000 0.00085 0.00085 2.61160 R4 3.99917 0.00011 0.00000 0.00598 0.00598 4.00516 R5 4.51285 0.00002 0.00000 0.00516 0.00516 4.51801 R6 4.53678 -0.00001 0.00000 0.00280 0.00280 4.53959 R7 4.47432 0.00005 0.00000 0.00240 0.00240 4.47672 R8 4.85965 0.00024 0.00000 0.00953 0.00953 4.86917 R9 2.08199 0.00011 0.00000 0.00023 0.00023 2.08222 R10 2.63996 0.00077 0.00000 0.00072 0.00072 2.64068 R11 5.12054 0.00009 0.00000 0.00358 0.00358 5.12412 R12 2.08219 0.00005 0.00000 0.00005 0.00005 2.08225 R13 2.61071 0.00000 0.00000 0.00096 0.00096 2.61167 R14 5.12498 0.00005 0.00000 -0.00169 -0.00169 5.12329 R15 2.07967 0.00007 0.00000 0.00038 0.00038 2.08004 R16 2.07649 -0.00007 0.00000 0.00002 0.00002 2.07650 R17 4.54161 0.00000 0.00000 -0.00218 -0.00218 4.53943 R18 4.01190 0.00003 0.00000 -0.00768 -0.00768 4.00421 R19 4.51991 0.00003 0.00000 -0.00251 -0.00251 4.51740 R20 4.47765 0.00003 0.00000 -0.00108 -0.00108 4.47656 R21 4.87267 0.00010 0.00000 -0.00487 -0.00487 4.86780 R22 2.07757 0.00009 0.00000 0.00044 0.00044 2.07801 R23 2.07868 0.00007 0.00000 0.00038 0.00038 2.07907 R24 2.61301 0.00001 0.00000 0.00068 0.00068 2.61369 R25 2.07885 0.00012 0.00000 0.00019 0.00019 2.07903 R26 2.07781 0.00011 0.00000 0.00018 0.00018 2.07799 A1 2.00342 -0.00011 0.00000 -0.00034 -0.00034 2.00308 A2 2.11559 0.00006 0.00000 0.00029 0.00029 2.11588 A3 2.09398 0.00011 0.00000 0.00018 0.00018 2.09417 A4 2.08718 0.00010 0.00000 0.00064 0.00064 2.08782 A5 2.11509 0.00000 0.00000 0.00000 0.00000 2.11509 A6 2.06680 -0.00009 0.00000 -0.00014 -0.00014 2.06666 A7 2.06646 -0.00002 0.00000 0.00022 0.00022 2.06668 A8 2.11572 -0.00007 0.00000 -0.00054 -0.00053 2.11519 A9 2.08721 0.00009 0.00000 0.00054 0.00054 2.08775 A10 2.11717 -0.00004 0.00000 -0.00119 -0.00120 2.11597 A11 2.09466 0.00006 0.00000 -0.00055 -0.00056 2.09410 A12 2.00383 -0.00005 0.00000 -0.00076 -0.00077 2.00306 A13 2.01285 -0.00004 0.00000 -0.00061 -0.00062 2.01223 A14 2.09505 0.00001 0.00000 -0.00075 -0.00075 2.09430 A15 2.09472 0.00002 0.00000 -0.00058 -0.00058 2.09414 A16 2.09395 0.00001 0.00000 0.00023 0.00023 2.09417 A17 2.09399 0.00003 0.00000 0.00029 0.00029 2.09427 A18 2.01237 -0.00005 0.00000 0.00008 0.00008 2.01245 D1 -2.71828 0.00000 0.00000 0.00198 0.00198 -2.71630 D2 0.60589 -0.00008 0.00000 -0.00123 -0.00123 0.60466 D3 0.00913 0.00012 0.00000 0.00229 0.00229 0.01142 D4 -2.94988 0.00005 0.00000 -0.00092 -0.00092 -2.95080 D5 2.96080 0.00009 0.00000 0.00352 0.00352 2.96432 D6 -0.00232 0.00005 0.00000 0.00201 0.00201 -0.00031 D7 -0.00028 0.00000 0.00000 0.00027 0.00027 -0.00001 D8 -2.96340 -0.00004 0.00000 -0.00124 -0.00124 -2.96464 D9 -0.60038 -0.00004 0.00000 -0.00404 -0.00404 -0.60441 D10 2.94771 0.00005 0.00000 0.00334 0.00334 2.95105 D11 2.72177 -0.00007 0.00000 -0.00554 -0.00553 2.71624 D12 -0.01333 0.00002 0.00000 0.00185 0.00185 -0.01148 D13 2.69780 -0.00003 0.00000 -0.00089 -0.00088 2.69692 D14 0.00213 0.00000 0.00000 -0.00242 -0.00241 -0.00029 D15 -0.00392 0.00001 0.00000 0.00429 0.00429 0.00036 D16 -2.69960 0.00003 0.00000 0.00276 0.00276 -2.69685 Item Value Threshold Converged? Maximum Force 0.000767 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.005665 0.001800 NO RMS Displacement 0.002256 0.001200 NO Predicted change in Energy=-2.920648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001616 -0.011184 0.001370 2 1 0 -0.006684 0.025164 1.101467 3 1 0 1.002650 -0.008891 -0.451767 4 6 0 -1.076261 -0.506985 -0.707349 5 1 0 -0.922830 -0.908313 -1.721993 6 6 0 -2.385923 -0.319947 -0.257348 7 1 0 -3.215211 -0.580920 -0.934334 8 6 0 -2.649545 0.367109 0.912472 9 1 0 -1.970159 0.305193 1.776281 10 1 0 -3.680129 0.659278 1.157384 11 1 0 -2.588002 2.437267 -0.304507 12 6 0 -1.782523 2.235844 0.416484 13 1 0 -1.966365 2.596460 1.439511 14 6 0 -0.486162 2.051138 -0.028834 15 1 0 0.360739 2.264556 0.640196 16 1 0 -0.261220 2.105471 -1.103834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098821 1.852687 0.000000 4 C 1.381998 2.167716 2.152972 0.000000 5 H 2.151609 3.111692 2.475865 1.101866 0.000000 6 C 2.421283 2.761568 3.408369 1.397390 2.152208 7 H 3.398251 3.847917 4.283741 2.152230 2.445936 8 C 2.828758 2.671584 3.916766 2.421381 3.398331 9 H 2.671760 2.094999 3.728329 2.761722 3.848041 10 H 3.916776 3.728193 4.996422 3.408450 4.283789 11 H 3.576954 3.802395 4.347202 3.334106 3.996870 12 C 2.899070 2.917175 3.681017 3.047116 3.898446 13 H 3.569455 3.250567 4.379479 3.877199 4.833996 14 C 2.119437 2.368977 2.576656 2.711567 3.437415 15 H 2.390829 2.315739 2.602498 3.400336 4.158676 16 H 2.402246 3.042337 2.548154 2.765216 3.146862 6 7 8 9 10 6 C 0.000000 7 H 1.101878 0.000000 8 C 1.382035 2.151611 0.000000 9 H 2.167789 3.111718 1.100711 0.000000 10 H 2.152979 2.475788 1.098839 1.852676 0.000000 11 H 2.765011 3.146351 2.402162 3.042556 2.547766 12 C 2.711126 3.436781 2.118939 2.368896 2.575927 13 H 3.400116 4.158185 2.390505 2.315887 2.601780 14 C 3.046860 3.898124 2.898662 2.917021 3.680464 15 H 3.876776 4.833559 3.568789 3.250058 4.378700 16 H 3.333700 3.996435 3.576520 3.802175 4.346668 11 12 13 14 15 11 H 0.000000 12 C 1.099634 0.000000 13 H 1.858326 1.100194 0.000000 14 C 2.154721 1.383104 2.155090 0.000000 15 H 3.101188 2.155097 2.482836 1.100177 0.000000 16 H 2.482525 2.154700 3.101161 1.099626 1.858436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386352 -1.413805 0.512202 2 1 0 -0.091579 -1.047468 1.507446 3 1 0 -0.276945 -2.497836 0.369674 4 6 0 -1.256528 -0.696452 -0.286620 5 1 0 -1.845412 -1.219544 -1.057138 6 6 0 -1.253716 0.700936 -0.286649 7 1 0 -1.840483 1.226386 -1.057196 8 6 0 -0.380934 1.414948 0.512387 9 1 0 -0.087687 1.047528 1.507663 10 1 0 -0.267424 2.498578 0.369877 11 1 0 1.302967 1.239028 -1.191699 12 6 0 1.457163 0.689045 -0.252051 13 1 0 2.002948 1.237977 0.529754 14 6 0 1.454817 -0.694056 -0.252046 15 1 0 1.998434 -1.244855 0.529933 16 1 0 1.298483 -1.243493 -1.191650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759777 3.8583747 2.4540144 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0002318739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F 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) Virtual (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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.729D+00 DiagD=T ESCF= 100.598158 Diff= 0.963D+02 RMSDP= 0.243D+00. It= 2 PL= 0.438D-01 DiagD=T ESCF= 19.891515 Diff=-0.807D+02 RMSDP= 0.455D-01. It= 3 PL= 0.242D-01 DiagD=F ESCF= 5.991569 Diff=-0.139D+02 RMSDP= 0.424D-01. It= 4 PL= 0.608D-02 DiagD=F ESCF= -0.969058 Diff=-0.696D+01 RMSDP= 0.720D-02. It= 5 PL= 0.497D-02 DiagD=F ESCF= 3.114488 Diff= 0.408D+01 RMSDP= 0.337D-02. It= 6 PL= 0.176D-02 DiagD=F ESCF= 3.050031 Diff=-0.645D-01 RMSDP= 0.175D-02. It= 7 PL= 0.497D-03 DiagD=F ESCF= 3.036588 Diff=-0.134D-01 RMSDP= 0.548D-03. It= 8 PL= 0.169D-03 DiagD=F ESCF= 3.038936 Diff= 0.235D-02 RMSDP= 0.370D-03. It= 9 PL= 0.110D-03 DiagD=F ESCF= 3.038297 Diff=-0.639D-03 RMSDP= 0.661D-03. It= 10 PL= 0.665D-04 DiagD=F ESCF= 3.036910 Diff=-0.139D-02 RMSDP= 0.130D-03. It= 11 PL= 0.293D-04 DiagD=F ESCF= 3.037576 Diff= 0.666D-03 RMSDP= 0.715D-04. It= 12 PL= 0.181D-04 DiagD=F ESCF= 3.037551 Diff=-0.246D-04 RMSDP= 0.118D-03. It= 13 PL= 0.154D-04 DiagD=F ESCF= 3.037506 Diff=-0.459D-04 RMSDP= 0.264D-04. 4-point extrapolation. It= 14 PL= 0.589D-05 DiagD=F ESCF= 3.037525 Diff= 0.192D-04 RMSDP= 0.159D-04. It= 15 PL= 0.614D-05 DiagD=F ESCF= 3.037526 Diff= 0.769D-06 RMSDP= 0.602D-04. It= 16 PL= 0.286D-05 DiagD=F ESCF= 3.037513 Diff=-0.125D-04 RMSDP= 0.323D-05. It= 17 PL= 0.551D-05 DiagD=F ESCF= 3.037522 Diff= 0.937D-05 RMSDP= 0.532D-05. It= 18 PL= 0.191D-05 DiagD=F ESCF= 3.037522 Diff=-0.124D-06 RMSDP= 0.645D-05. It= 19 PL= 0.887D-06 DiagD=F ESCF= 3.037522 Diff=-0.145D-06 RMSDP= 0.217D-05. It= 20 PL= 0.538D-06 DiagD=F ESCF= 3.037522 Diff= 0.314D-07 RMSDP= 0.139D-05. 3-point extrapolation. It= 21 PL= 0.375D-06 DiagD=F ESCF= 3.037522 Diff=-0.917D-08 RMSDP= 0.301D-05. It= 22 PL= 0.146D-05 DiagD=F ESCF= 3.037522 Diff=-0.743D-08 RMSDP= 0.152D-05. It= 23 PL= 0.535D-06 DiagD=F ESCF= 3.037522 Diff= 0.142D-07 RMSDP= 0.133D-05. It= 24 PL= 0.350D-06 DiagD=F ESCF= 3.037522 Diff=-0.808D-08 RMSDP= 0.300D-05. It= 25 PL= 0.251D-06 DiagD=F ESCF= 3.037522 Diff=-0.264D-07 RMSDP= 0.348D-06. It= 26 PL= 0.129D-06 DiagD=F ESCF= 3.037522 Diff= 0.167D-07 RMSDP= 0.142D-06. It= 27 PL= 0.536D-07 DiagD=F ESCF= 3.037522 Diff=-0.913D-10 RMSDP= 0.159D-06. It= 28 PL= 0.352D-07 DiagD=F ESCF= 3.037522 Diff=-0.101D-09 RMSDP= 0.563D-07. Energy= 0.111629068440 NIter= 29. Dipole moment= 0.214645 -0.000230 0.049720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153380 0.000027421 -0.000035779 2 1 0.000025600 0.000003592 0.000006742 3 1 0.000033575 0.000003781 0.000014288 4 6 0.000061555 0.000047086 0.000013089 5 1 -0.000036965 0.000000987 0.000019855 6 6 -0.000055689 0.000014596 0.000077989 7 1 0.000048614 -0.000007287 -0.000003590 8 6 0.000085546 -0.000000136 -0.000171243 9 1 -0.000004190 -0.000000458 0.000025712 10 1 -0.000013841 -0.000002033 0.000033851 11 1 0.000000743 0.000012773 0.000018807 12 6 0.000110877 -0.000075630 -0.000032739 13 1 -0.000004595 0.000019460 -0.000005651 14 6 -0.000132756 -0.000082181 0.000036531 15 1 0.000009335 0.000019967 -0.000017546 16 1 0.000025570 0.000018063 0.000019684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171243 RMS 0.000052827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127411 RMS 0.000031187 Search for a saddle point. Step number 12 out of a maximum of 70 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 Eigenvalues --- -0.08267 0.00650 0.01498 0.01877 0.02168 Eigenvalues --- 0.02235 0.02308 0.02322 0.02357 0.02406 Eigenvalues --- 0.02501 0.02561 0.02641 0.03083 0.03254 Eigenvalues --- 0.08915 0.12355 0.12888 0.14907 0.15045 Eigenvalues --- 0.15243 0.15805 0.15931 0.15990 0.16045 Eigenvalues --- 0.16511 0.17006 0.21871 0.31213 0.31667 Eigenvalues --- 0.32568 0.32629 0.33413 0.33479 0.33545 Eigenvalues --- 0.33669 0.33886 0.34614 0.43330 0.46104 Eigenvalues --- 0.46689 0.651691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.00437 -0.01755 -0.09250 0.39201 0.09168 R6 R7 R8 R9 R10 1 0.07919 0.11379 0.21751 0.01289 0.14948 R11 R12 R13 R14 R15 1 0.14897 0.01116 -0.12355 0.16263 -0.01120 R16 R17 R18 R19 R20 1 -0.02313 0.10949 0.41936 0.10692 0.12915 R21 R22 R23 R24 R25 1 0.18511 -0.00861 -0.00821 -0.14941 -0.00764 R26 A1 A2 A3 A4 1 -0.00685 -0.01027 0.05200 0.06214 0.00833 A5 A6 A7 A8 A9 1 0.03845 -0.04650 -0.03759 0.03003 0.00801 A10 A11 A12 A13 A14 1 0.05476 0.06371 -0.00267 -0.01010 0.06461 A15 A16 A17 A18 D1 1 0.06383 0.05996 0.05843 -0.01284 -0.19432 D2 D3 D4 D5 D6 1 -0.19138 0.09609 0.09903 -0.00050 -0.00406 D7 D8 D9 D10 D11 1 -0.00295 -0.00651 0.20397 -0.12183 0.20487 D12 D13 D14 D15 D16 1 -0.12093 0.28543 0.01899 -0.01391 -0.28035 RFO step: Lambda0=9.154396317D-09 Lambda=-2.25144872D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019820 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00003 0.00003 2.08010 R2 2.07647 0.00004 0.00000 0.00010 0.00010 2.07657 R3 2.61160 -0.00007 0.00000 -0.00021 -0.00021 2.61139 R4 4.00516 -0.00003 0.00000 0.00004 0.00004 4.00520 R5 4.51801 0.00000 0.00000 0.00019 0.00019 4.51820 R6 4.53959 0.00000 0.00000 0.00010 0.00010 4.53969 R7 4.47672 -0.00001 0.00000 -0.00038 -0.00038 4.47634 R8 4.86917 -0.00003 0.00000 0.00009 0.00009 4.86927 R9 2.08222 -0.00002 0.00000 -0.00007 -0.00007 2.08216 R10 2.64068 -0.00005 0.00000 0.00005 0.00005 2.64073 R11 5.12412 -0.00001 0.00000 -0.00012 -0.00012 5.12400 R12 2.08225 -0.00003 0.00000 -0.00009 -0.00009 2.08215 R13 2.61167 -0.00010 0.00000 -0.00026 -0.00026 2.61141 R14 5.12329 0.00000 0.00000 0.00021 0.00021 5.12349 R15 2.08004 0.00002 0.00000 0.00007 0.00007 2.08011 R16 2.07650 0.00003 0.00000 0.00005 0.00005 2.07655 R17 4.53943 0.00000 0.00000 0.00002 0.00002 4.53945 R18 4.00421 -0.00001 0.00000 0.00012 0.00012 4.00433 R19 4.51740 0.00001 0.00000 0.00021 0.00021 4.51761 R20 4.47656 -0.00002 0.00000 -0.00031 -0.00031 4.47625 R21 4.86780 -0.00001 0.00000 0.00008 0.00008 4.86788 R22 2.07801 -0.00001 0.00000 -0.00003 -0.00003 2.07797 R23 2.07907 0.00000 0.00000 -0.00001 -0.00001 2.07906 R24 2.61369 -0.00013 0.00000 -0.00036 -0.00036 2.61333 R25 2.07903 0.00000 0.00000 -0.00001 -0.00001 2.07903 R26 2.07799 -0.00001 0.00000 -0.00005 -0.00005 2.07794 A1 2.00308 -0.00003 0.00000 -0.00029 -0.00029 2.00280 A2 2.11588 0.00002 0.00000 0.00022 0.00022 2.11611 A3 2.09417 0.00001 0.00000 0.00015 0.00015 2.09432 A4 2.08782 0.00004 0.00000 0.00032 0.00032 2.08814 A5 2.11509 -0.00001 0.00000 0.00000 0.00001 2.11509 A6 2.06666 -0.00003 0.00000 -0.00030 -0.00030 2.06636 A7 2.06668 -0.00002 0.00000 -0.00030 -0.00030 2.06639 A8 2.11519 -0.00004 0.00000 -0.00010 -0.00010 2.11508 A9 2.08775 0.00006 0.00000 0.00037 0.00037 2.08812 A10 2.11597 0.00000 0.00000 0.00010 0.00010 2.11607 A11 2.09410 0.00002 0.00000 0.00022 0.00022 2.09432 A12 2.00306 -0.00003 0.00000 -0.00028 -0.00028 2.00278 A13 2.01223 -0.00002 0.00000 -0.00018 -0.00018 2.01206 A14 2.09430 0.00001 0.00000 0.00012 0.00012 2.09442 A15 2.09414 0.00000 0.00000 0.00005 0.00005 2.09419 A16 2.09417 0.00000 0.00000 0.00003 0.00003 2.09421 A17 2.09427 0.00002 0.00000 0.00019 0.00019 2.09446 A18 2.01245 -0.00003 0.00000 -0.00031 -0.00031 2.01215 D1 -2.71630 0.00002 0.00000 -0.00033 -0.00033 -2.71663 D2 0.60466 0.00001 0.00000 -0.00044 -0.00044 0.60422 D3 0.01142 -0.00002 0.00000 -0.00014 -0.00014 0.01129 D4 -2.95080 -0.00002 0.00000 -0.00025 -0.00025 -2.95105 D5 2.96432 0.00001 0.00000 0.00019 0.00019 2.96451 D6 -0.00031 0.00001 0.00000 0.00035 0.00035 0.00004 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.96464 0.00000 0.00000 0.00017 0.00017 -2.96447 D9 -0.60441 -0.00002 0.00000 -0.00003 -0.00003 -0.60445 D10 2.95105 0.00002 0.00000 -0.00008 -0.00008 2.95097 D11 2.71624 -0.00002 0.00000 0.00020 0.00020 2.71644 D12 -0.01148 0.00002 0.00000 0.00015 0.00015 -0.01133 D13 2.69692 -0.00002 0.00000 -0.00008 -0.00008 2.69684 D14 -0.00029 0.00000 0.00000 0.00022 0.00022 -0.00007 D15 0.00036 0.00000 0.00000 -0.00002 -0.00002 0.00035 D16 -2.69685 0.00002 0.00000 0.00028 0.00028 -2.69657 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000711 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.079953D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,4) 1.382 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1194 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3908 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4022 -DE/DX = 0.0 ! ! R7 R(2,14) 2.369 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1019 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = -0.0001 ! ! R11 R(4,14) 2.7116 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7111 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0988 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4022 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1189 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3905 -DE/DX = 0.0 ! ! R20 R(9,12) 2.3689 -DE/DX = 0.0 ! ! R21 R(10,12) 2.5759 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(12,14) 1.3831 -DE/DX = -0.0001 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7682 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2312 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9868 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6231 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1857 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.411 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.4121 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1912 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6192 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 121.2364 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9829 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.767 -DE/DX = 0.0 ! ! A13 A(11,12,13) 115.2924 -DE/DX = 0.0 ! ! A14 A(11,12,14) 119.9944 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.9854 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.9874 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.993 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.3051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6328 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6446 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6543 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0683 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 169.8432 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0177 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0006 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -169.8616 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -34.6304 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 169.0827 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 155.6291 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.6578 -DE/DX = 0.0 ! ! D13 D(11,12,14,15) 154.5221 -DE/DX = 0.0 ! ! D14 D(11,12,14,16) -0.0166 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 0.0208 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -154.5179 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001616 -0.011184 0.001370 2 1 0 -0.006684 0.025164 1.101467 3 1 0 1.002650 -0.008891 -0.451767 4 6 0 -1.076261 -0.506985 -0.707349 5 1 0 -0.922830 -0.908313 -1.721993 6 6 0 -2.385923 -0.319947 -0.257348 7 1 0 -3.215211 -0.580920 -0.934334 8 6 0 -2.649545 0.367109 0.912472 9 1 0 -1.970159 0.305193 1.776281 10 1 0 -3.680129 0.659278 1.157384 11 1 0 -2.588002 2.437267 -0.304507 12 6 0 -1.782523 2.235844 0.416484 13 1 0 -1.966365 2.596460 1.439511 14 6 0 -0.486162 2.051138 -0.028834 15 1 0 0.360739 2.264556 0.640196 16 1 0 -0.261220 2.105471 -1.103834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098821 1.852687 0.000000 4 C 1.381998 2.167716 2.152972 0.000000 5 H 2.151609 3.111692 2.475865 1.101866 0.000000 6 C 2.421283 2.761568 3.408369 1.397390 2.152208 7 H 3.398251 3.847917 4.283741 2.152230 2.445936 8 C 2.828758 2.671584 3.916766 2.421381 3.398331 9 H 2.671760 2.094999 3.728329 2.761722 3.848041 10 H 3.916776 3.728193 4.996422 3.408450 4.283789 11 H 3.576954 3.802395 4.347202 3.334106 3.996870 12 C 2.899070 2.917175 3.681017 3.047116 3.898446 13 H 3.569455 3.250567 4.379479 3.877199 4.833996 14 C 2.119437 2.368977 2.576656 2.711567 3.437415 15 H 2.390829 2.315739 2.602498 3.400336 4.158676 16 H 2.402246 3.042337 2.548154 2.765216 3.146862 6 7 8 9 10 6 C 0.000000 7 H 1.101878 0.000000 8 C 1.382035 2.151611 0.000000 9 H 2.167789 3.111718 1.100711 0.000000 10 H 2.152979 2.475788 1.098839 1.852676 0.000000 11 H 2.765011 3.146351 2.402162 3.042556 2.547766 12 C 2.711126 3.436781 2.118939 2.368896 2.575927 13 H 3.400116 4.158185 2.390505 2.315887 2.601780 14 C 3.046860 3.898124 2.898662 2.917021 3.680464 15 H 3.876776 4.833559 3.568789 3.250058 4.378700 16 H 3.333700 3.996435 3.576520 3.802175 4.346668 11 12 13 14 15 11 H 0.000000 12 C 1.099634 0.000000 13 H 1.858326 1.100194 0.000000 14 C 2.154721 1.383104 2.155090 0.000000 15 H 3.101188 2.155097 2.482836 1.100177 0.000000 16 H 2.482525 2.154700 3.101161 1.099626 1.858436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386352 -1.413805 0.512202 2 1 0 -0.091579 -1.047468 1.507446 3 1 0 -0.276945 -2.497836 0.369674 4 6 0 -1.256528 -0.696452 -0.286620 5 1 0 -1.845412 -1.219544 -1.057138 6 6 0 -1.253716 0.700936 -0.286649 7 1 0 -1.840483 1.226386 -1.057196 8 6 0 -0.380934 1.414948 0.512387 9 1 0 -0.087687 1.047528 1.507663 10 1 0 -0.267424 2.498578 0.369877 11 1 0 1.302967 1.239028 -1.191699 12 6 0 1.457163 0.689045 -0.252051 13 1 0 2.002948 1.237977 0.529754 14 6 0 1.454817 -0.694056 -0.252046 15 1 0 1.998434 -1.244855 0.529933 16 1 0 1.298483 -1.243493 -1.191650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759777 3.8583747 2.4540144 ********************************************************************** 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) Virtual (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 -- -1.36480 -1.17068 -1.10545 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68410 -0.61840 -0.58399 -0.53125 -0.51036 Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45569 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15322 0.15514 Alpha virt. eigenvalues -- 0.16106 0.16358 0.16854 0.16976 0.18785 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20523 0.20544 0.20733 Alpha virt. eigenvalues -- 0.21908 0.22254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169178 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890069 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878551 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890064 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892013 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895374 0.000000 0.000000 0.000000 14 C 0.000000 4.212184 0.000000 0.000000 15 H 0.000000 0.000000 0.895358 0.000000 16 H 0.000000 0.000000 0.000000 0.891990 Mulliken atomic charges: 1 1 C -0.169178 2 H 0.109931 3 H 0.102398 4 C -0.165085 5 H 0.121448 6 C -0.165135 7 H 0.121449 8 C -0.169096 9 H 0.109936 10 H 0.102390 11 H 0.107987 12 C -0.212140 13 H 0.104626 14 C -0.212184 15 H 0.104642 16 H 0.108010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043151 2 H 0.000000 3 H 0.000000 4 C -0.043637 5 H 0.000000 6 C -0.043686 7 H 0.000000 8 C 0.043230 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000473 13 H 0.000000 14 C 0.000469 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 H,8,B10,6,A9,4,D8,0 C,8,B11,6,A10,4,D9,0 H,12,B12,8,A11,6,D10,0 C,12,B13,8,A12,6,D11,0 H,14,B14,12,A13,8,D12,0 H,14,B15,12,A14,8,D13,0 Variables: B1=1.10072879 B2=1.09882095 B3=1.38199805 B4=1.10186553 B5=1.39739028 B6=1.10187799 B7=1.38203527 B8=1.10071149 B9=1.09883896 B10=2.4021617 B11=2.11893892 B12=1.10019399 B13=1.38310373 B14=1.10017712 B15=1.09962609 A1=114.76820506 A2=119.98683091 A3=119.62311549 A4=121.18569025 A5=118.41210209 A6=121.19121315 A7=121.23638732 A8=119.982878 A9=89.69698394 A10=99.33752517 A11=90.1743322 A12=109.94421286 A13=119.98738465 A14=119.99303624 D1=-157.74605819 D2=0.65433383 D3=-169.06831834 D4=169.84324413 D5=-0.01771933 D6=-34.63039992 D7=169.08270021 D8=85.3687626 D9=59.78039078 D10=-174.03742859 D11=-51.84449809 D12=-102.28421881 D13=103.17710227 1|1|UNPC-UNK|FTS|RAM1|ZDO|C6H10|PCUSER|14-Feb-2011|0||# opt=(ts,modred undant,noeigen) freq ram1 geom=connectivity||Title Card Required||0,1| C,0.0016158829,-0.0111843039,0.001369688|H,-0.006684349,0.0251641242,1 .1014668552|H,1.0026501574,-0.0088914425,-0.4517667132|C,-1.0762606761 ,-0.5069850974,-0.7073490822|H,-0.9228301947,-0.9083132167,-1.72199309 74|C,-2.3859229585,-0.3199467973,-0.2573479961|H,-3.2152105204,-0.5809 200992,-0.9343340988|C,-2.6495454496,0.3671087,0.9124722521|H,-1.97015 8738,0.3051933369,1.7762812456|H,-3.6801290785,0.6592775922,1.15738404 93|H,-2.5880023511,2.4372668904,-0.3045069456|C,-1.7825234261,2.235843 7269,0.4164840084|H,-1.9663646647,2.5964604485,1.4395112793|C,-0.48616 23517,2.0511384463,-0.0288336896|H,0.3607387601,2.264556173,0.64019626 98|H,-0.2612195657,2.1054708326,-1.1038342804||Version=IA32W-G03RevE.0 1|State=1-A|HF=0.1116291|RMSD=0.000e+000|RMSF=5.283e-005|Thermal=0.|Di pole=0.0599405,0.1887142,0.0966359|PG=C01 [X(C6H10)]||@ LET US PLACE AT THE END OF EVERY CHAPTER.....THE TWO LETTERS USED BY THE ROMAN JUDGES WHEN THEY DID NOT UNDERSTAND A PLEADING. N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 18:05:38 2011. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------- #N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq ----------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=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=1/1,2; 6/7=2,8=2,9=2,10=2/1; 7/8=1,25=1/16; 1/5=1,10=4,11=1,18=20,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/freezeAM2ndopt.chk Charge = 0 Multiplicity = 1 C,0,0.0016158829,-0.0111843039,0.001369688 H,0,-0.006684349,0.0251641242,1.1014668552 H,0,1.0026501574,-0.0088914425,-0.4517667132 C,0,-1.0762606761,-0.5069850974,-0.7073490822 H,0,-0.9228301947,-0.9083132167,-1.7219930974 C,0,-2.3859229585,-0.3199467973,-0.2573479961 H,0,-3.2152105204,-0.5809200992,-0.9343340988 C,0,-2.6495454496,0.3671087,0.9124722521 H,0,-1.970158738,0.3051933369,1.7762812456 H,0,-3.6801290785,0.6592775922,1.1573840493 H,0,-2.5880023511,2.4372668904,-0.3045069456 C,0,-1.7825234261,2.2358437269,0.4164840084 H,0,-1.9663646647,2.5964604485,1.4395112793 C,0,-0.4861623517,2.0511384463,-0.0288336896 H,0,0.3607387601,2.264556173,0.6401962698 H,0,-0.2612195657,2.1054708326,-1.1038342804 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0988 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.382 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1194 calculate D2E/DX2 analytically ! ! R5 R(1,15) 2.3908 calculate D2E/DX2 analytically ! ! R6 R(1,16) 2.4022 calculate D2E/DX2 analytically ! ! R7 R(2,14) 2.369 calculate D2E/DX2 analytically ! ! R8 R(3,14) 2.5767 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.1019 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.3974 calculate D2E/DX2 analytically ! ! R11 R(4,14) 2.7116 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.1019 calculate D2E/DX2 analytically ! ! R13 R(6,8) 1.382 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.7111 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.1007 calculate D2E/DX2 analytically ! ! R16 R(8,10) 1.0988 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.4022 calculate D2E/DX2 analytically ! ! R18 R(8,12) 2.1189 calculate D2E/DX2 analytically ! ! R19 R(8,13) 2.3905 calculate D2E/DX2 analytically ! ! R20 R(9,12) 2.3689 calculate D2E/DX2 analytically ! ! R21 R(10,12) 2.5759 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.0996 calculate D2E/DX2 analytically ! ! R23 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R24 R(12,14) 1.3831 calculate D2E/DX2 analytically ! ! R25 R(14,15) 1.1002 calculate D2E/DX2 analytically ! ! R26 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7682 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2312 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9868 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.6231 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 121.1857 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.411 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.4121 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 121.1912 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.6192 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.2364 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.9829 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.767 calculate D2E/DX2 analytically ! ! A13 A(11,12,13) 115.2924 calculate D2E/DX2 analytically ! ! A14 A(11,12,14) 119.9944 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 119.9854 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.9874 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.993 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 115.3051 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6328 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6446 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6543 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.0683 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 169.8432 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0177 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0006 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -169.8616 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -34.6304 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 169.0827 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 155.6291 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.6578 calculate D2E/DX2 analytically ! ! D13 D(11,12,14,15) 154.5221 calculate D2E/DX2 analytically ! ! D14 D(11,12,14,16) -0.0166 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 0.0208 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -154.5179 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001616 -0.011184 0.001370 2 1 0 -0.006684 0.025164 1.101467 3 1 0 1.002650 -0.008891 -0.451767 4 6 0 -1.076261 -0.506985 -0.707349 5 1 0 -0.922830 -0.908313 -1.721993 6 6 0 -2.385923 -0.319947 -0.257348 7 1 0 -3.215211 -0.580920 -0.934334 8 6 0 -2.649545 0.367109 0.912472 9 1 0 -1.970159 0.305193 1.776281 10 1 0 -3.680129 0.659278 1.157384 11 1 0 -2.588002 2.437267 -0.304507 12 6 0 -1.782523 2.235844 0.416484 13 1 0 -1.966365 2.596460 1.439511 14 6 0 -0.486162 2.051138 -0.028834 15 1 0 0.360739 2.264556 0.640196 16 1 0 -0.261220 2.105471 -1.103834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100729 0.000000 3 H 1.098821 1.852687 0.000000 4 C 1.381998 2.167716 2.152972 0.000000 5 H 2.151609 3.111692 2.475865 1.101866 0.000000 6 C 2.421283 2.761568 3.408369 1.397390 2.152208 7 H 3.398251 3.847917 4.283741 2.152230 2.445936 8 C 2.828758 2.671584 3.916766 2.421381 3.398331 9 H 2.671760 2.094999 3.728329 2.761722 3.848041 10 H 3.916776 3.728193 4.996422 3.408450 4.283789 11 H 3.576954 3.802395 4.347202 3.334106 3.996870 12 C 2.899070 2.917175 3.681017 3.047116 3.898446 13 H 3.569455 3.250567 4.379479 3.877199 4.833996 14 C 2.119437 2.368977 2.576656 2.711567 3.437415 15 H 2.390829 2.315739 2.602498 3.400336 4.158676 16 H 2.402246 3.042337 2.548154 2.765216 3.146862 6 7 8 9 10 6 C 0.000000 7 H 1.101878 0.000000 8 C 1.382035 2.151611 0.000000 9 H 2.167789 3.111718 1.100711 0.000000 10 H 2.152979 2.475788 1.098839 1.852676 0.000000 11 H 2.765011 3.146351 2.402162 3.042556 2.547766 12 C 2.711126 3.436781 2.118939 2.368896 2.575927 13 H 3.400116 4.158185 2.390505 2.315887 2.601780 14 C 3.046860 3.898124 2.898662 2.917021 3.680464 15 H 3.876776 4.833559 3.568789 3.250058 4.378700 16 H 3.333700 3.996435 3.576520 3.802175 4.346668 11 12 13 14 15 11 H 0.000000 12 C 1.099634 0.000000 13 H 1.858326 1.100194 0.000000 14 C 2.154721 1.383104 2.155090 0.000000 15 H 3.101188 2.155097 2.482836 1.100177 0.000000 16 H 2.482525 2.154700 3.101161 1.099626 1.858436 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386352 -1.413805 0.512202 2 1 0 -0.091579 -1.047468 1.507446 3 1 0 -0.276945 -2.497836 0.369674 4 6 0 -1.256528 -0.696452 -0.286620 5 1 0 -1.845412 -1.219544 -1.057138 6 6 0 -1.253716 0.700936 -0.286649 7 1 0 -1.840483 1.226386 -1.057196 8 6 0 -0.380934 1.414948 0.512387 9 1 0 -0.087687 1.047528 1.507663 10 1 0 -0.267424 2.498578 0.369877 11 1 0 1.302967 1.239028 -1.191699 12 6 0 1.457163 0.689045 -0.252051 13 1 0 2.002948 1.237977 0.529754 14 6 0 1.454817 -0.694056 -0.252046 15 1 0 1.998434 -1.244855 0.529933 16 1 0 1.298483 -1.243493 -1.191650 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759777 3.8583747 2.4540144 Standard basis: VSTO-3G (5D, 7F) There are 34 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. 34 basis functions, 102 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0002318739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Initial guess read from the checkpoint file: //icfs16.cc.ic.ac.uk/lcs08/COMPPHYS/Diels/freezeAM2ndopt.chk Initial guess orbital symmetries: Occupied (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) 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: 17 occupied levels. NNHCO= 0. References: H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985) Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00 It= 1 PL= 0.694D+00 DiagD=T ESCF= 8.788141 Diff= 0.445D+01 RMSDP= 0.243D+00. It= 2 PL= 0.503D-01 DiagD=T ESCF= 3.427493 Diff=-0.536D+01 RMSDP= 0.582D-02. It= 3 PL= 0.139D-01 DiagD=F ESCF= 3.070866 Diff=-0.357D+00 RMSDP= 0.243D-02. It= 4 PL= 0.136D-02 DiagD=F ESCF= 3.025943 Diff=-0.449D-01 RMSDP= 0.247D-03. It= 5 PL= 0.545D-03 DiagD=F ESCF= 3.037713 Diff= 0.118D-01 RMSDP= 0.134D-03. It= 6 PL= 0.235D-03 DiagD=F ESCF= 3.037605 Diff=-0.108D-03 RMSDP= 0.155D-03. It= 7 PL= 0.591D-04 DiagD=F ESCF= 3.037509 Diff=-0.959D-04 RMSDP= 0.435D-04. It= 8 PL= 0.331D-04 DiagD=F ESCF= 3.037535 Diff= 0.254D-04 RMSDP= 0.329D-04. 3-point extrapolation. It= 9 PL= 0.198D-04 DiagD=F ESCF= 3.037529 Diff=-0.535D-05 RMSDP= 0.632D-04. It= 10 PL= 0.645D-04 DiagD=F ESCF= 3.037524 Diff=-0.520D-05 RMSDP= 0.417D-04. It= 11 PL= 0.243D-04 DiagD=F ESCF= 3.037534 Diff= 0.947D-05 RMSDP= 0.314D-04. It= 12 PL= 0.153D-04 DiagD=F ESCF= 3.037529 Diff=-0.488D-05 RMSDP= 0.666D-04. 3-point extrapolation. It= 13 PL= 0.264D-05 DiagD=F ESCF= 3.037515 Diff=-0.139D-04 RMSDP= 0.756D-05. It= 14 PL= 0.195D-05 DiagD=F ESCF= 3.037523 Diff= 0.870D-05 RMSDP= 0.553D-05. It= 15 PL= 0.131D-05 DiagD=F ESCF= 3.037522 Diff=-0.116D-05 RMSDP= 0.119D-04. It= 16 PL= 0.696D-06 DiagD=F ESCF= 3.037522 Diff=-0.440D-06 RMSDP= 0.131D-05. 4-point extrapolation. It= 17 PL= 0.451D-06 DiagD=F ESCF= 3.037522 Diff= 0.248D-06 RMSDP= 0.995D-06. It= 18 PL= 0.427D-06 DiagD=F ESCF= 3.037522 Diff= 0.151D-07 RMSDP= 0.686D-06. It= 19 PL= 0.212D-06 DiagD=F ESCF= 3.037522 Diff=-0.235D-07 RMSDP= 0.519D-06. It= 20 PL= 0.154D-06 DiagD=F ESCF= 3.037522 Diff=-0.133D-08 RMSDP= 0.393D-06. 3-point extrapolation. It= 21 PL= 0.116D-06 DiagD=F ESCF= 3.037522 Diff=-0.760D-09 RMSDP= 0.120D-05. It= 22 PL= 0.524D-06 DiagD=F ESCF= 3.037522 Diff=-0.240D-09 RMSDP= 0.441D-06. It= 23 PL= 0.126D-06 DiagD=F ESCF= 3.037522 Diff= 0.487D-09 RMSDP= 0.333D-06. It= 24 PL= 0.101D-06 DiagD=F ESCF= 3.037522 Diff=-0.545D-09 RMSDP= 0.959D-06. It= 25 PL= 0.276D-07 DiagD=F ESCF= 3.037522 Diff=-0.264D-08 RMSDP= 0.223D-07. 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. 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. SE2nd: IAtom= 16 IXYZ=1 IS=1. SE2nd: IAtom= 16 IXYZ=1 IS=2. SE2nd: IAtom= 16 IXYZ=2 IS=1. SE2nd: IAtom= 16 IXYZ=2 IS=2. SE2nd: IAtom= 16 IXYZ=3 IS=1. SE2nd: IAtom= 16 IXYZ=3 IS=2. Maximum difference in off-diagonal FC elements: I= 6 J= 1 Difference= 7.6276056463D-05 Max difference between analytic and numerical forces: I= 35 Difference= 9.1458650386D-05 Energy= 0.111629068440 NIter= 26. Dipole moment= 0.214645 -0.000230 0.049720 ********************************************************************** 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) Virtual (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 -- -1.36480 -1.17068 -1.10545 -0.89142 -0.80928 Alpha occ. eigenvalues -- -0.68410 -0.61840 -0.58399 -0.53125 -0.51036 Alpha occ. eigenvalues -- -0.49733 -0.46888 -0.45569 -0.43861 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15322 0.15514 Alpha virt. eigenvalues -- 0.16106 0.16358 0.16854 0.16976 0.18785 Alpha virt. eigenvalues -- 0.18945 0.19149 0.20523 0.20544 0.20733 Alpha virt. eigenvalues -- 0.21908 0.22254 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169178 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890069 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.897602 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165085 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165135 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 16 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 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 0.878551 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.169096 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.890064 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.897610 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892013 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212140 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895374 0.000000 0.000000 0.000000 14 C 0.000000 4.212184 0.000000 0.000000 15 H 0.000000 0.000000 0.895358 0.000000 16 H 0.000000 0.000000 0.000000 0.891990 Mulliken atomic charges: 1 1 C -0.169178 2 H 0.109931 3 H 0.102398 4 C -0.165085 5 H 0.121448 6 C -0.165135 7 H 0.121449 8 C -0.169096 9 H 0.109936 10 H 0.102390 11 H 0.107987 12 C -0.212140 13 H 0.104626 14 C -0.212184 15 H 0.104642 16 H 0.108010 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.043151 2 H 0.000000 3 H 0.000000 4 C -0.043637 5 H 0.000000 6 C -0.043686 7 H 0.000000 8 C 0.043230 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.000473 13 H 0.000000 14 C 0.000469 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.032853 2 H 0.044894 3 H 0.067301 4 C -0.168783 5 H 0.101526 6 C -0.168966 7 H 0.101516 8 C -0.032739 9 H 0.044911 10 H 0.067300 11 H 0.052402 12 C -0.129040 13 H 0.064626 14 C -0.129112 15 H 0.064628 16 H 0.052433 Sum of APT charges= 0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.079342 2 H 0.000000 3 H 0.000000 4 C -0.067258 5 H 0.000000 6 C -0.067450 7 H 0.000000 8 C 0.079472 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C -0.012012 13 H 0.000000 14 C -0.012052 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00004 Full mass-weighted force constant matrix: Low frequencies --- -956.3087 -1.4187 -0.2333 0.0901 0.4839 3.7666 Low frequencies --- 6.3552 147.2950 246.7000 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3286927 1.4100453 1.2376074 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.3087 147.2950 246.7000 Red. masses -- 6.2223 1.9521 4.8583 Frc consts -- 3.3527 0.0250 0.1742 IR Inten -- 5.6215 0.2709 0.3428 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.09 -0.08 0.05 0.04 0.06 0.25 0.16 -0.09 2 1 -0.27 -0.08 0.16 0.11 0.12 0.02 0.07 0.14 -0.02 3 1 0.08 0.05 -0.05 0.04 0.03 0.14 0.25 0.15 -0.06 4 6 -0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 0.08 -0.05 5 1 -0.12 -0.05 0.13 -0.02 -0.08 0.11 0.22 0.03 -0.09 6 6 -0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 0.08 0.05 7 1 -0.12 0.05 0.13 0.02 -0.08 -0.11 -0.22 0.04 0.09 8 6 0.31 -0.09 -0.08 -0.05 0.04 -0.06 -0.25 0.16 0.09 9 1 -0.27 0.08 0.16 -0.11 0.12 -0.02 -0.07 0.14 0.02 10 1 0.08 -0.05 -0.05 -0.04 0.03 -0.14 -0.25 0.15 0.06 11 1 0.22 -0.06 -0.09 0.22 0.23 0.29 -0.20 -0.27 -0.02 12 6 -0.29 0.13 0.12 0.06 -0.02 0.17 -0.03 -0.23 -0.03 13 1 0.21 -0.06 -0.09 0.02 -0.26 0.37 -0.14 -0.15 -0.03 14 6 -0.29 -0.13 0.12 -0.06 -0.02 -0.17 0.02 -0.23 0.03 15 1 0.21 0.06 -0.09 -0.02 -0.26 -0.37 0.14 -0.15 0.03 16 1 0.22 0.06 -0.09 -0.21 0.23 -0.29 0.19 -0.27 0.02 4 5 6 A A A Frequencies -- 272.3715 389.5667 422.2318 Red. masses -- 2.8210 2.8250 2.0639 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4634 0.0434 2.5007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.16 0.01 0.24 0.05 0.04 0.00 -0.05 2 1 -0.12 0.12 0.14 -0.01 0.47 -0.02 0.28 -0.02 -0.12 3 1 -0.05 0.01 0.29 0.08 0.21 0.33 -0.09 -0.01 -0.07 4 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 -0.11 0.03 0.12 5 1 0.38 -0.02 -0.23 -0.11 -0.12 0.04 -0.39 0.00 0.35 6 6 0.17 0.00 -0.08 -0.10 0.00 -0.06 0.11 0.03 -0.12 7 1 0.38 0.02 -0.23 -0.11 0.12 0.04 0.39 -0.01 -0.35 8 6 -0.03 -0.03 0.16 0.01 -0.24 0.05 -0.04 0.00 0.05 9 1 -0.12 -0.12 0.14 -0.02 -0.47 -0.02 -0.28 -0.02 0.12 10 1 -0.05 -0.01 0.29 0.08 -0.21 0.33 0.09 -0.01 0.07 11 1 -0.25 0.00 -0.06 0.05 0.01 0.00 -0.20 -0.05 0.02 12 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 -0.12 -0.02 0.02 13 1 -0.03 0.01 -0.14 0.07 0.01 -0.01 -0.17 0.04 0.02 14 6 -0.13 0.00 -0.07 0.09 0.00 -0.02 0.12 -0.02 -0.02 15 1 -0.03 -0.01 -0.14 0.07 -0.01 -0.01 0.17 0.04 -0.02 16 1 -0.25 0.00 -0.06 0.05 -0.01 0.00 0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 506.0630 629.6044 685.4974 Red. masses -- 3.5559 2.0823 1.0991 Frc consts -- 0.5365 0.4863 0.3043 IR Inten -- 0.8539 0.5519 1.3007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.08 0.01 -0.07 0.07 0.00 0.00 0.01 2 1 -0.02 0.18 -0.02 0.08 -0.48 0.19 -0.01 0.03 0.01 3 1 -0.15 -0.01 0.24 -0.13 -0.05 -0.31 0.00 0.00 0.05 4 6 0.07 0.02 -0.09 0.11 0.11 0.12 0.01 0.00 0.02 5 1 0.25 0.06 -0.25 0.24 0.03 0.06 0.03 0.00 0.00 6 6 -0.07 0.02 0.09 -0.11 0.11 -0.12 0.01 0.00 0.02 7 1 -0.25 0.07 0.25 -0.24 0.03 -0.06 0.03 0.00 0.00 8 6 0.13 0.00 -0.08 -0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.02 0.18 0.02 -0.09 -0.48 -0.19 -0.01 -0.03 0.01 10 1 0.15 -0.01 -0.24 0.13 -0.05 0.31 0.00 0.00 0.05 11 1 -0.24 -0.02 0.10 0.03 0.01 0.00 0.48 0.11 -0.06 12 6 -0.26 -0.04 0.11 -0.01 0.00 0.01 -0.02 0.00 -0.05 13 1 -0.24 -0.03 0.11 -0.03 -0.01 0.03 -0.38 -0.11 0.29 14 6 0.26 -0.04 -0.11 0.01 0.00 -0.01 -0.02 0.00 -0.05 15 1 0.24 -0.03 -0.11 0.03 -0.01 -0.03 -0.38 0.12 0.29 16 1 0.24 -0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.4106 816.7517 876.2499 Red. masses -- 1.1441 1.2529 1.0228 Frc consts -- 0.3586 0.4924 0.4627 IR Inten -- 20.2676 0.3704 0.3651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 0.04 0.03 0.00 0.00 0.00 2 1 -0.25 -0.14 0.15 -0.36 -0.12 0.18 -0.04 0.01 0.01 3 1 0.35 0.11 -0.30 0.44 0.13 -0.30 -0.01 0.00 0.02 4 6 -0.05 0.00 0.04 -0.07 -0.02 0.02 0.01 0.00 0.00 5 1 0.31 0.03 -0.26 0.04 -0.01 -0.07 -0.03 0.00 0.03 6 6 -0.05 0.00 0.04 0.07 -0.02 -0.02 0.01 0.00 0.00 7 1 0.31 -0.03 -0.26 -0.04 -0.01 0.07 -0.03 0.00 0.03 8 6 0.00 -0.03 0.02 0.02 0.04 -0.03 0.00 0.00 0.00 9 1 -0.25 0.14 0.15 0.36 -0.12 -0.18 -0.04 -0.01 0.01 10 1 0.35 -0.11 -0.30 -0.44 0.13 0.30 -0.01 0.00 0.02 11 1 -0.01 -0.01 -0.02 -0.04 0.02 0.04 0.09 -0.42 -0.26 12 6 0.02 0.00 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.02 13 1 0.00 0.02 -0.02 -0.04 -0.03 0.04 -0.23 0.42 -0.13 14 6 0.02 0.00 -0.02 0.04 -0.01 -0.02 0.01 0.00 0.02 15 1 0.00 -0.02 -0.02 0.04 -0.03 -0.04 -0.23 -0.42 -0.13 16 1 -0.01 0.01 -0.02 0.04 0.02 -0.04 0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 915.9239 923.0110 938.3407 Red. masses -- 1.2170 1.1509 1.0719 Frc consts -- 0.6015 0.5777 0.5561 IR Inten -- 2.4691 29.0697 0.9546 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.02 -0.01 0.03 0.00 0.00 -0.01 2 1 0.34 0.20 -0.20 -0.24 0.00 0.09 0.05 0.00 -0.02 3 1 0.31 0.05 -0.02 0.37 0.05 -0.13 0.01 0.01 -0.03 4 6 0.01 -0.03 0.02 0.05 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.08 0.02 -0.07 -0.38 -0.05 0.32 -0.01 0.02 -0.03 6 6 0.01 0.03 0.02 0.05 0.01 -0.05 0.01 0.00 0.01 7 1 0.08 -0.02 -0.07 -0.38 0.05 0.32 0.01 0.02 0.03 8 6 0.03 -0.01 -0.05 -0.02 0.01 0.03 0.00 0.00 0.01 9 1 0.34 -0.20 -0.20 -0.24 0.01 0.09 -0.06 0.00 0.02 10 1 0.31 -0.05 -0.02 0.37 -0.05 -0.13 -0.01 0.01 0.03 11 1 -0.27 0.00 0.09 -0.09 0.04 0.03 0.49 -0.04 -0.14 12 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.02 0.00 -0.05 13 1 -0.28 0.05 0.13 -0.08 -0.01 0.05 -0.42 0.03 0.22 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.05 15 1 -0.28 -0.05 0.13 -0.08 0.01 0.05 0.42 0.03 -0.22 16 1 -0.27 0.00 0.09 -0.09 -0.04 0.03 -0.49 -0.03 0.14 16 17 18 A A A Frequencies -- 984.1146 992.5482 1046.1520 Red. masses -- 1.4585 1.2841 1.0830 Frc consts -- 0.8322 0.7454 0.6983 IR Inten -- 4.6580 2.4717 1.3700 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.02 0.01 -0.09 -0.04 0.03 0.00 -0.01 2 1 0.17 0.02 -0.07 -0.29 0.29 -0.06 -0.36 -0.09 0.15 3 1 -0.15 -0.02 0.06 0.27 -0.11 0.42 -0.27 -0.06 0.16 4 6 -0.11 -0.02 0.08 -0.03 -0.03 0.02 -0.01 0.00 0.00 5 1 0.49 0.04 -0.42 0.02 0.13 -0.12 -0.04 0.02 0.01 6 6 0.11 -0.02 -0.08 -0.03 0.03 0.02 0.01 0.00 0.00 7 1 -0.49 0.05 0.42 0.02 -0.13 -0.12 0.04 0.02 -0.01 8 6 -0.02 0.01 0.02 0.01 0.09 -0.04 -0.03 0.00 0.01 9 1 -0.17 0.02 0.07 -0.29 -0.29 -0.06 0.36 -0.10 -0.15 10 1 0.15 -0.02 -0.06 0.27 0.11 0.42 0.27 -0.06 -0.16 11 1 -0.04 0.00 0.00 0.07 -0.01 -0.03 -0.26 0.12 0.11 12 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 -0.02 13 1 -0.01 0.02 0.00 0.12 -0.03 -0.05 -0.32 0.07 0.17 14 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.03 15 1 0.01 0.02 0.00 0.12 0.03 -0.05 0.32 0.06 -0.17 16 1 0.04 0.00 0.00 0.07 0.01 -0.03 0.26 0.12 -0.11 19 20 21 A A A Frequencies -- 1088.5086 1100.4538 1100.9933 Red. masses -- 1.5741 1.2096 1.3572 Frc consts -- 1.0989 0.8631 0.9693 IR Inten -- 0.1024 34.5465 0.6966 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 -0.05 -0.07 -0.03 0.05 -0.04 -0.06 0.02 2 1 -0.37 0.22 -0.02 0.36 0.07 -0.12 0.19 0.18 -0.13 3 1 0.21 -0.11 0.36 0.31 0.04 -0.12 0.34 -0.01 0.03 4 6 0.01 0.06 0.08 0.00 -0.01 -0.02 0.02 0.04 0.02 5 1 0.01 0.21 -0.02 -0.01 -0.03 0.00 0.00 0.14 -0.04 6 6 -0.01 0.06 -0.08 0.00 0.02 -0.03 -0.02 0.04 -0.01 7 1 -0.01 0.21 0.02 -0.01 0.06 0.01 0.00 0.13 0.04 8 6 -0.04 -0.09 0.05 -0.05 0.01 0.04 0.06 -0.06 -0.03 9 1 0.37 0.22 0.02 0.30 -0.03 -0.08 -0.29 0.19 0.16 10 1 -0.21 -0.11 -0.36 0.21 -0.04 -0.13 -0.42 0.01 0.00 11 1 0.20 -0.01 -0.04 0.31 -0.10 -0.10 -0.35 0.06 0.09 12 6 -0.04 0.01 0.01 -0.03 0.00 0.02 0.08 -0.02 -0.03 13 1 0.12 -0.04 -0.06 0.27 -0.08 -0.14 -0.32 0.11 0.15 14 6 0.04 0.01 -0.01 -0.05 -0.01 0.02 -0.07 -0.01 0.02 15 1 -0.12 -0.04 0.06 0.34 0.10 -0.17 0.23 0.08 -0.11 16 1 -0.20 -0.01 0.04 0.39 0.11 -0.12 0.25 0.02 -0.06 22 23 24 A A A Frequencies -- 1170.4843 1208.1996 1267.9390 Red. masses -- 1.4781 1.1968 1.1693 Frc consts -- 1.1931 1.0293 1.1075 IR Inten -- 0.0803 0.2395 0.4074 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.05 -0.01 0.05 0.00 0.06 2 1 -0.07 -0.03 0.03 -0.01 0.10 -0.03 0.12 -0.18 0.10 3 1 -0.01 0.00 0.02 -0.04 0.06 -0.11 0.00 -0.01 0.05 4 6 0.00 0.00 0.00 0.05 0.05 0.03 -0.01 -0.04 -0.02 5 1 -0.01 0.00 0.00 -0.22 0.62 -0.16 -0.26 0.56 -0.22 6 6 0.00 0.00 0.00 0.05 -0.05 0.03 0.01 -0.04 0.02 7 1 0.01 0.00 0.00 -0.22 -0.62 -0.16 0.27 0.56 0.22 8 6 -0.01 0.00 0.00 -0.02 -0.05 -0.01 -0.05 0.00 -0.06 9 1 0.07 -0.03 -0.03 -0.01 -0.10 -0.03 -0.12 -0.18 -0.10 10 1 0.01 0.00 -0.02 -0.04 -0.06 -0.11 0.00 -0.01 -0.05 11 1 0.03 -0.45 -0.15 0.03 -0.01 -0.01 0.01 0.00 0.00 12 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.12 0.47 -0.10 0.04 -0.01 -0.02 0.05 -0.02 -0.02 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.13 0.47 0.10 0.04 0.01 -0.02 -0.05 -0.02 0.02 16 1 -0.03 -0.45 0.15 0.03 0.01 -0.01 -0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.4440 1370.6633 1392.9385 Red. masses -- 1.1961 1.2494 1.1028 Frc consts -- 1.2909 1.3830 1.2607 IR Inten -- 0.0217 0.4061 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.04 -0.04 0.00 -0.04 0.02 -0.02 0.03 2 1 0.16 -0.19 0.06 -0.15 0.36 -0.14 -0.13 0.40 -0.10 3 1 0.10 -0.03 0.11 -0.08 0.04 -0.22 -0.21 0.03 -0.40 4 6 -0.04 -0.02 -0.04 0.05 0.05 0.05 0.03 -0.03 0.03 5 1 -0.09 0.13 -0.10 0.14 -0.18 0.13 -0.03 0.12 -0.03 6 6 -0.04 0.02 -0.04 0.05 -0.05 0.05 -0.03 -0.03 -0.03 7 1 -0.09 -0.13 -0.10 0.14 0.18 0.13 0.03 0.13 0.03 8 6 0.02 0.02 0.04 -0.04 0.00 -0.04 -0.02 -0.02 -0.03 9 1 0.16 0.19 0.06 -0.15 -0.36 -0.14 0.13 0.40 0.10 10 1 0.10 0.03 0.11 -0.08 -0.04 -0.22 0.21 0.02 0.40 11 1 0.07 0.39 0.17 0.11 0.26 0.12 0.07 0.17 0.10 12 6 0.01 0.06 0.00 -0.01 0.02 0.01 0.00 -0.03 0.00 13 1 -0.08 0.39 -0.16 0.02 0.25 -0.17 -0.02 0.18 -0.12 14 6 0.01 -0.06 0.00 -0.01 -0.02 0.01 0.00 -0.03 0.00 15 1 -0.08 -0.39 -0.16 0.02 -0.25 -0.17 0.02 0.18 0.12 16 1 0.07 -0.39 0.17 0.11 -0.26 0.12 -0.07 0.17 -0.10 28 29 30 A A A Frequencies -- 1395.3603 1483.8697 1540.3992 Red. masses -- 1.1156 1.8373 3.7965 Frc consts -- 1.2798 2.3836 5.3076 IR Inten -- 0.2697 0.9706 3.6695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.08 -0.08 0.11 -0.06 -0.03 0.01 2 1 0.08 -0.19 0.04 -0.02 0.42 -0.07 0.19 0.02 -0.08 3 1 0.10 -0.01 0.18 -0.20 -0.03 -0.43 0.22 0.00 0.09 4 6 -0.01 0.02 -0.02 -0.06 -0.07 -0.05 -0.01 0.20 -0.01 5 1 0.02 -0.07 0.02 -0.09 0.07 -0.12 0.12 -0.05 0.06 6 6 0.01 0.02 0.02 -0.06 0.07 -0.05 -0.01 -0.20 -0.01 7 1 -0.02 -0.07 -0.02 -0.09 -0.07 -0.12 0.12 0.05 0.06 8 6 0.01 0.01 0.01 0.08 0.08 0.11 -0.06 0.03 0.01 9 1 -0.08 -0.19 -0.04 -0.03 -0.42 -0.07 0.19 -0.02 -0.08 10 1 -0.10 -0.01 -0.18 -0.20 0.03 -0.43 0.22 0.00 0.09 11 1 0.16 0.37 0.21 -0.08 -0.04 -0.04 -0.28 -0.12 -0.18 12 6 -0.01 -0.06 0.00 0.02 0.05 -0.01 0.06 0.28 -0.02 13 1 -0.03 0.35 -0.26 -0.05 -0.04 0.10 -0.08 -0.11 0.33 14 6 0.01 -0.06 0.00 0.02 -0.05 -0.01 0.06 -0.28 -0.02 15 1 0.03 0.35 0.26 -0.05 0.04 0.10 -0.08 0.11 0.33 16 1 -0.16 0.37 -0.21 -0.08 0.04 -0.04 -0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.1888 1720.2909 3144.5616 Red. masses -- 6.6507 8.8718 1.0979 Frc consts -- 11.1808 15.4691 6.3963 IR Inten -- 3.8839 0.0623 0.0039 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.19 0.20 0.09 -0.15 0.12 0.00 -0.01 -0.01 2 1 0.07 0.21 0.09 0.12 0.18 -0.01 0.05 0.06 0.16 3 1 -0.04 -0.16 -0.16 0.08 -0.10 0.03 -0.01 0.08 0.01 4 6 -0.23 0.21 -0.22 -0.13 0.43 -0.12 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.07 0.00 -0.01 -0.05 -0.04 -0.06 6 6 0.23 0.21 0.22 -0.13 -0.43 -0.12 0.00 0.00 0.00 7 1 -0.05 -0.36 0.01 0.07 0.00 -0.01 0.05 -0.04 0.06 8 6 -0.20 -0.19 -0.20 0.09 0.15 0.12 0.00 -0.01 0.01 9 1 -0.06 0.21 -0.09 0.12 -0.18 -0.01 -0.05 0.06 -0.16 10 1 0.04 -0.16 0.16 0.08 0.10 0.03 0.01 0.08 -0.01 11 1 0.01 -0.01 -0.01 0.03 0.03 0.18 0.06 -0.24 0.38 12 6 -0.01 0.01 0.01 0.02 -0.31 -0.01 -0.02 0.00 -0.06 13 1 0.05 -0.03 -0.02 -0.13 0.03 -0.14 0.25 0.26 0.35 14 6 0.01 0.01 -0.01 0.02 0.31 -0.01 0.02 0.00 0.06 15 1 -0.05 -0.02 0.02 -0.13 -0.03 -0.14 -0.25 0.26 -0.34 16 1 -0.01 -0.01 0.01 0.03 -0.03 0.18 -0.06 -0.24 -0.38 34 35 36 A A A Frequencies -- 3149.3748 3150.7077 3174.0984 Red. masses -- 1.0935 1.0909 1.1086 Frc consts -- 6.3904 6.3803 6.5804 IR Inten -- 3.0758 0.9111 7.4926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.03 -0.04 0.00 0.00 0.00 2 1 0.16 0.18 0.53 0.13 0.15 0.44 0.00 0.00 -0.02 3 1 -0.04 0.31 0.02 -0.03 0.27 0.02 0.01 -0.05 -0.01 4 6 0.01 0.01 0.01 0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.14 -0.13 -0.19 -0.19 -0.17 -0.25 0.03 0.03 0.04 6 6 0.01 -0.01 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 7 1 -0.14 0.13 -0.18 0.19 -0.17 0.25 0.04 -0.04 0.05 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.16 -0.18 0.51 -0.14 0.16 -0.46 0.00 0.00 -0.01 10 1 -0.04 -0.30 0.02 0.04 0.28 -0.02 0.01 0.05 -0.01 11 1 0.00 0.02 -0.03 -0.02 0.07 -0.12 -0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 0.02 0.03 0.01 0.06 13 1 -0.03 -0.03 -0.04 -0.08 -0.08 -0.11 -0.28 -0.30 -0.40 14 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.03 -0.01 0.06 15 1 -0.02 0.03 -0.03 0.08 -0.08 0.11 -0.28 0.30 -0.40 16 1 0.00 -0.01 -0.02 0.02 0.07 0.12 -0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.2832 3183.0120 3187.0102 Red. masses -- 1.0855 1.0861 1.0506 Frc consts -- 6.4442 6.4831 6.2872 IR Inten -- 12.1122 42.2383 18.3660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 2 1 0.08 0.09 0.26 0.07 0.07 0.22 -0.02 -0.02 -0.06 3 1 -0.03 0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 0.01 4 6 -0.03 -0.02 -0.03 -0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.33 0.28 0.42 0.35 0.31 0.45 -0.04 -0.04 -0.05 6 6 0.03 -0.02 0.03 -0.03 0.02 -0.04 0.00 0.00 0.00 7 1 -0.33 0.29 -0.42 0.35 -0.31 0.45 -0.04 0.04 -0.05 8 6 0.01 -0.03 0.02 0.00 0.02 -0.02 0.00 0.00 0.00 9 1 -0.08 0.09 -0.27 0.07 -0.07 0.22 -0.02 0.02 -0.06 10 1 0.03 0.22 -0.02 -0.01 -0.09 0.00 -0.01 -0.07 0.01 11 1 0.00 0.02 -0.03 -0.01 0.02 -0.04 -0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.02 13 1 -0.01 -0.01 -0.01 0.05 0.05 0.07 0.19 0.18 0.29 14 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 0.02 15 1 0.00 0.00 0.00 0.05 -0.05 0.07 0.19 -0.18 0.29 16 1 0.00 0.01 0.02 -0.01 -0.02 -0.04 -0.09 -0.28 -0.49 40 41 42 A A A Frequencies -- 3196.0126 3198.2102 3198.6073 Red. masses -- 1.0513 1.0550 1.0510 Frc consts -- 6.3268 6.3578 6.3353 IR Inten -- 0.7096 4.4966 42.2644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.01 -0.04 0.02 0.01 -0.03 0.02 2 1 -0.07 -0.09 -0.23 -0.08 -0.12 -0.28 -0.07 -0.10 -0.25 3 1 -0.04 0.42 0.06 -0.06 0.59 0.08 -0.05 0.44 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 -0.01 0.02 0.02 0.03 -0.02 -0.02 -0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.01 0.01 0.02 -0.02 0.03 0.02 -0.02 0.03 8 6 -0.01 -0.03 -0.01 0.01 0.04 0.02 -0.01 -0.02 -0.01 9 1 0.07 -0.10 0.23 -0.09 0.13 -0.30 0.07 -0.09 0.22 10 1 0.05 0.43 -0.06 -0.07 -0.62 0.09 0.04 0.39 -0.06 11 1 0.06 -0.18 0.32 0.01 -0.04 0.07 -0.06 0.17 -0.31 12 6 0.01 0.03 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 13 1 -0.16 -0.16 -0.24 -0.05 -0.05 -0.07 0.17 0.16 0.25 14 6 -0.01 0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.00 15 1 0.16 -0.16 0.24 -0.03 0.03 -0.04 -0.17 0.17 -0.25 16 1 -0.06 -0.18 -0.32 0.01 0.02 0.03 0.06 0.18 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 412.42011 467.74648 735.42406 X 0.99964 0.00081 0.02692 Y -0.00081 1.00000 -0.00006 Z -0.02692 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21001 0.18517 0.11777 Rotational constants (GHZ): 4.37598 3.85837 2.45401 1 imaginary frequencies ignored. Zero-point vibrational energy 371802.0 (Joules/Mol) 88.86282 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.92 354.95 391.88 560.50 607.50 (Kelvin) 728.11 905.86 986.28 1049.46 1175.12 1260.73 1317.81 1328.01 1350.06 1415.92 1428.05 1505.18 1566.12 1583.31 1584.08 1684.06 1738.33 1824.28 1947.30 1972.08 2004.13 2007.61 2134.95 2216.29 2430.36 2475.11 4524.32 4531.24 4533.16 4566.81 4567.08 4579.64 4585.39 4598.34 4601.51 4602.08 Zero-point correction= 0.141612 (Hartree/Particle) Thermal correction to Energy= 0.147789 Thermal correction to Enthalpy= 0.148733 Thermal correction to Gibbs Free Energy= 0.112352 Sum of electronic and zero-point Energies= 0.253241 Sum of electronic and thermal Energies= 0.259418 Sum of electronic and thermal Enthalpies= 0.260362 Sum of electronic and thermal Free Energies= 0.223981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.739 23.888 76.571 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.962 17.926 10.988 Vibration 1 0.617 1.906 2.707 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.492 1.002 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.209795D-51 -51.678205 -118.993464 Total V=0 0.287486D+14 13.458616 30.989609 Vib (Bot) 0.532363D-64 -64.273792 -147.995876 Vib (Bot) 1 0.137768D+01 0.139150 0.320404 Vib (Bot) 2 0.792360D+00 -0.101077 -0.232739 Vib (Bot) 3 0.708691D+00 -0.149543 -0.344336 Vib (Bot) 4 0.460991D+00 -0.336307 -0.774377 Vib (Bot) 5 0.415150D+00 -0.381795 -0.879116 Vib (Bot) 6 0.323016D+00 -0.490775 -1.130052 Vib (V=0) 0.729505D+01 0.863028 1.987196 Vib (V=0) 1 0.196561D+01 0.293497 0.675803 Vib (V=0) 2 0.143693D+01 0.157435 0.362508 Vib (V=0) 3 0.136732D+01 0.135870 0.312852 Vib (V=0) 4 0.118008D+01 0.071913 0.165585 Vib (V=0) 5 0.114988D+01 0.060654 0.139661 Vib (V=0) 6 0.109526D+01 0.039519 0.090996 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134831D+06 5.129790 11.811779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000153246 0.000027978 -0.000035616 2 1 0.000025622 0.000003504 0.000006756 3 1 0.000033576 0.000003780 0.000014284 4 6 0.000060981 0.000046986 0.000013028 5 1 -0.000036960 0.000000976 0.000019866 6 6 -0.000055301 0.000014381 0.000077590 7 1 0.000048611 -0.000007302 -0.000003580 8 6 0.000085670 0.000000421 -0.000171074 9 1 -0.000004221 -0.000000537 0.000025747 10 1 -0.000013845 -0.000002038 0.000033845 11 1 0.000000759 0.000012843 0.000018793 12 6 0.000110367 -0.000075995 -0.000032526 13 1 -0.000004581 0.000019514 -0.000005664 14 6 -0.000132334 -0.000082669 0.000036419 15 1 0.000009332 0.000020027 -0.000017545 16 1 0.000025569 0.000018133 0.000019678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171074 RMS 0.000052758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127059 RMS 0.000031155 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.07100 0.00769 0.01250 0.01352 0.01740 Eigenvalues --- 0.01985 0.02156 0.02336 0.02496 0.02621 Eigenvalues --- 0.02685 0.02791 0.02955 0.02980 0.03293 Eigenvalues --- 0.07580 0.09228 0.09527 0.09792 0.10046 Eigenvalues --- 0.11306 0.11640 0.12156 0.12470 0.12646 Eigenvalues --- 0.13741 0.15621 0.18336 0.33641 0.34132 Eigenvalues --- 0.34511 0.34706 0.34935 0.35750 0.35867 Eigenvalues --- 0.36318 0.36458 0.37682 0.43886 0.64194 Eigenvalues --- 0.66655 0.747821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.01135 -0.01979 -0.13033 0.40186 0.08341 R6 R7 R8 R9 R10 1 0.07880 0.09454 0.20138 0.00352 0.12306 R11 R12 R13 R14 R15 1 0.14626 0.00353 -0.13039 0.14632 -0.01136 R16 R17 R18 R19 R20 1 -0.01979 0.07883 0.40207 0.08360 0.09477 R21 R22 R23 R24 R25 1 0.20133 -0.00880 -0.00909 -0.14754 -0.00904 R26 A1 A2 A3 A4 1 -0.00876 -0.00460 0.05598 0.06074 0.00971 A5 A6 A7 A8 A9 1 0.04058 -0.04997 -0.05011 0.04062 0.00982 A10 A11 A12 A13 A14 1 0.05602 0.06078 -0.00462 -0.01370 0.06547 A15 A16 A17 A18 D1 1 0.06661 0.06657 0.06539 -0.01380 -0.20863 D2 D3 D4 D5 D6 1 -0.20555 0.10633 0.10941 0.00270 -0.00015 D7 D8 D9 D10 D11 1 -0.00008 -0.00293 0.20565 -0.10948 0.20868 D12 D13 D14 D15 D16 1 -0.10645 0.29838 -0.00002 -0.00013 -0.29853 Angle between quadratic step and forces= 60.35 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028694 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08008 0.00001 0.00000 0.00005 0.00005 2.08012 R2 2.07647 0.00004 0.00000 0.00010 0.00010 2.07657 R3 2.61160 -0.00007 0.00000 -0.00023 -0.00023 2.61137 R4 4.00516 -0.00003 0.00000 -0.00039 -0.00039 4.00476 R5 4.51801 0.00000 0.00000 -0.00002 -0.00002 4.51800 R6 4.53959 0.00000 0.00000 -0.00009 -0.00009 4.53950 R7 4.47672 -0.00001 0.00000 -0.00039 -0.00039 4.47633 R8 4.86917 -0.00003 0.00000 -0.00046 -0.00046 4.86871 R9 2.08222 -0.00002 0.00000 -0.00007 -0.00007 2.08216 R10 2.64068 -0.00005 0.00000 0.00013 0.00013 2.64081 R11 5.12412 -0.00001 0.00000 -0.00025 -0.00025 5.12387 R12 2.08225 -0.00003 0.00000 -0.00009 -0.00009 2.08216 R13 2.61167 -0.00010 0.00000 -0.00030 -0.00030 2.61137 R14 5.12329 0.00000 0.00000 0.00059 0.00059 5.12387 R15 2.08004 0.00002 0.00000 0.00008 0.00008 2.08012 R16 2.07650 0.00003 0.00000 0.00007 0.00007 2.07657 R17 4.53943 0.00000 0.00000 0.00007 0.00007 4.53950 R18 4.00421 -0.00002 0.00000 0.00055 0.00055 4.00476 R19 4.51740 0.00001 0.00000 0.00060 0.00060 4.51800 R20 4.47656 -0.00002 0.00000 -0.00023 -0.00023 4.47633 R21 4.86780 -0.00001 0.00000 0.00092 0.00092 4.86871 R22 2.07801 -0.00001 0.00000 -0.00002 -0.00002 2.07799 R23 2.07907 0.00000 0.00000 0.00002 0.00002 2.07909 R24 2.61369 -0.00013 0.00000 -0.00032 -0.00032 2.61337 R25 2.07903 0.00000 0.00000 0.00005 0.00005 2.07909 R26 2.07799 -0.00001 0.00000 -0.00001 -0.00001 2.07799 A1 2.00308 -0.00003 0.00000 -0.00044 -0.00044 2.00265 A2 2.11588 0.00002 0.00000 0.00022 0.00022 2.11610 A3 2.09417 0.00001 0.00000 0.00021 0.00021 2.09437 A4 2.08782 0.00004 0.00000 0.00037 0.00037 2.08819 A5 2.11509 -0.00001 0.00000 -0.00003 -0.00003 2.11506 A6 2.06666 -0.00003 0.00000 -0.00031 -0.00031 2.06635 A7 2.06668 -0.00002 0.00000 -0.00033 -0.00033 2.06635 A8 2.11519 -0.00004 0.00000 -0.00013 -0.00013 2.11506 A9 2.08775 0.00006 0.00000 0.00044 0.00044 2.08819 A10 2.11597 0.00000 0.00000 0.00013 0.00013 2.11610 A11 2.09410 0.00002 0.00000 0.00028 0.00028 2.09437 A12 2.00306 -0.00003 0.00000 -0.00042 -0.00042 2.00265 A13 2.01223 -0.00002 0.00000 -0.00026 -0.00026 2.01197 A14 2.09430 0.00001 0.00000 0.00024 0.00024 2.09454 A15 2.09414 0.00000 0.00000 0.00008 0.00008 2.09422 A16 2.09417 0.00000 0.00000 0.00005 0.00005 2.09422 A17 2.09427 0.00002 0.00000 0.00027 0.00027 2.09454 A18 2.01245 -0.00003 0.00000 -0.00048 -0.00048 2.01197 D1 -2.71630 0.00002 0.00000 -0.00009 -0.00009 -2.71639 D2 0.60466 0.00001 0.00000 -0.00024 -0.00024 0.60442 D3 0.01142 -0.00002 0.00000 -0.00021 -0.00021 0.01121 D4 -2.95080 -0.00002 0.00000 -0.00036 -0.00036 -2.95116 D5 2.96432 0.00001 0.00000 0.00022 0.00022 2.96455 D6 -0.00031 0.00001 0.00000 0.00031 0.00031 0.00000 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -2.96464 0.00000 0.00000 0.00009 0.00009 -2.96455 D9 -0.60441 -0.00002 0.00000 -0.00001 -0.00001 -0.60442 D10 2.95105 0.00002 0.00000 0.00011 0.00011 2.95116 D11 2.71624 -0.00002 0.00000 0.00015 0.00015 2.71639 D12 -0.01148 0.00002 0.00000 0.00027 0.00027 -0.01121 D13 2.69692 -0.00002 0.00000 -0.00025 -0.00025 2.69667 D14 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D15 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D16 -2.69685 0.00002 0.00000 0.00017 0.00017 -2.69667 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-1.351791D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1007 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0988 -DE/DX = 0.0 ! ! R3 R(1,4) 1.382 -DE/DX = -0.0001 ! ! R4 R(1,14) 2.1194 -DE/DX = 0.0 ! ! R5 R(1,15) 2.3908 -DE/DX = 0.0 ! ! R6 R(1,16) 2.4022 -DE/DX = 0.0 ! ! R7 R(2,14) 2.369 -DE/DX = 0.0 ! ! R8 R(3,14) 2.5767 -DE/DX = 0.0 ! ! R9 R(4,5) 1.1019 -DE/DX = 0.0 ! ! R10 R(4,6) 1.3974 -DE/DX = -0.0001 ! ! R11 R(4,14) 2.7116 -DE/DX = 0.0 ! ! R12 R(6,7) 1.1019 -DE/DX = 0.0 ! ! R13 R(6,8) 1.382 -DE/DX = -0.0001 ! ! R14 R(6,12) 2.7111 -DE/DX = 0.0 ! ! R15 R(8,9) 1.1007 -DE/DX = 0.0 ! ! R16 R(8,10) 1.0988 -DE/DX = 0.0 ! ! R17 R(8,11) 2.4022 -DE/DX = 0.0 ! ! R18 R(8,12) 2.1189 -DE/DX = 0.0 ! ! R19 R(8,13) 2.3905 -DE/DX = 0.0 ! ! R20 R(9,12) 2.3689 -DE/DX = 0.0 ! ! R21 R(10,12) 2.5759 -DE/DX = 0.0 ! ! R22 R(11,12) 1.0996 -DE/DX = 0.0 ! ! R23 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R24 R(12,14) 1.3831 -DE/DX = -0.0001 ! ! R25 R(14,15) 1.1002 -DE/DX = 0.0 ! ! R26 R(14,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.7682 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.2312 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9868 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6231 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.1857 -DE/DX = 0.0 ! ! A6 A(5,4,6) 118.411 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.4121 -DE/DX = 0.0 ! ! A8 A(4,6,8) 121.1912 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.6192 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 121.2364 -DE/DX = 0.0 ! ! A11 A(6,8,10) 119.9829 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.767 -DE/DX = 0.0 ! ! A13 A(11,12,13) 115.2924 -DE/DX = 0.0 ! ! A14 A(11,12,14) 119.9944 -DE/DX = 0.0 ! ! A15 A(13,12,14) 119.9854 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.9874 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.993 -DE/DX = 0.0 ! ! A18 A(15,14,16) 115.3051 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.6328 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 34.6446 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6543 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -169.0683 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 169.8432 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0177 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0006 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -169.8616 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -34.6304 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 169.0827 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 155.6291 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.6578 -DE/DX = 0.0 ! ! D13 D(11,12,14,15) 154.5221 -DE/DX = 0.0 ! ! D14 D(11,12,14,16) -0.0166 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 0.0208 -DE/DX = 0.0 ! ! 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N. L. -NON LIQUET- IT IS NOT CLEAR. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Mon Feb 14 18:05:54 2011.